FMO DATABASE

FMODB ID: YNY62

Calculation Name: 2JDQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2JDQ

Chain ID: A

ChEMBL ID:

UniProt ID: P52294

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	424
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6759948.235351
FMO2-HF: Nuclear repulsion	6594146.186103
FMO2-HF: Total energy	-165802.049247
FMO2-MP2: Total energy	-166281.650203

3D Structure Molmil

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:84:THR)

Summations of interaction energy for fragment #1(A:84: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.
3.424	1.786	14.574	-3.857	-9.078	-0.016

Interaction energy analysis for fragmet #1(A:84:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.019

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	86	ASP	-1	-0.810	-0.911	1.686	-1.490	-3.135	7.769	-2.713	-3.411	-0.014
4	A	87	MET	0	-0.102	-0.043	2.308	-2.116	-2.506	6.795	-1.149	-5.256	-0.002
5	A	88	ILE	0	0.044	0.015	3.620	1.369	1.691	0.011	0.005	-0.337	0.000
6	A	89	GLU	-1	-0.932	-0.956	5.717	-0.422	-0.422	0.000	0.000	0.000	0.000
7	A	90	MET	0	-0.064	-0.031	6.569	0.350	0.350	0.000	0.000	0.000	0.000
8	A	91	ILE	0	0.012	0.035	7.784	0.340	0.340	0.000	0.000	0.000	0.000
9	A	92	PHE	0	-0.021	-0.008	9.338	0.286	0.286	0.000	0.000	0.000	0.000
10	A	93	SER	0	-0.059	-0.017	11.151	0.243	0.243	0.000	0.000	0.000	0.000
11	A	94	LYS	1	0.955	0.946	12.912	0.445	0.445	0.000	0.000	0.000	0.000
12	A	95	SER	0	0.030	0.023	13.568	0.081	0.081	0.000	0.000	0.000	0.000
13	A	96	PRO	0	0.038	-0.006	14.665	-0.100	-0.100	0.000	0.000	0.000	0.000
14	A	97	GLU	-1	-0.868	-0.923	14.846	-0.564	-0.564	0.000	0.000	0.000	0.000
15	A	98	GLN	0	-0.005	-0.017	10.308	-0.142	-0.142	0.000	0.000	0.000	0.000
16	A	99	GLN	0	-0.018	0.002	10.292	-0.193	-0.193	0.000	0.000	0.000	0.000
17	A	100	LEU	0	0.046	0.025	11.418	-0.143	-0.143	0.000	0.000	0.000	0.000
18	A	101	SER	0	0.004	-0.002	10.084	-0.183	-0.183	0.000	0.000	0.000	0.000
19	A	102	ALA	0	-0.008	-0.007	6.874	-0.238	-0.238	0.000	0.000	0.000	0.000
20	A	103	THR	0	0.019	0.005	7.777	-0.270	-0.270	0.000	0.000	0.000	0.000
21	A	104	GLN	0	-0.046	-0.018	10.341	0.065	0.065	0.000	0.000	0.000	0.000
22	A	105	LYS	1	0.888	0.941	4.771	2.799	2.874	-0.001	0.000	-0.074	0.000
23	A	106	PHE	0	0.044	0.015	5.457	-0.133	-0.133	0.000	0.000	0.000	0.000
24	A	107	ARG	1	0.906	0.959	8.484	0.919	0.919	0.000	0.000	0.000	0.000
25	A	108	LYS	1	0.885	0.931	9.371	0.953	0.953	0.000	0.000	0.000	0.000
26	A	109	LEU	0	-0.038	-0.019	5.038	0.202	0.202	0.000	0.000	0.000	0.000
27	A	110	LEU	0	0.029	0.012	9.670	0.191	0.191	0.000	0.000	0.000	0.000
28	A	111	SER	0	0.002	0.011	12.745	0.066	0.066	0.000	0.000	0.000	0.000
29	A	112	LYS	1	0.885	0.951	10.792	0.048	0.048	0.000	0.000	0.000	0.000
30	A	113	GLU	-1	-0.897	-0.952	14.530	-0.034	-0.034	0.000	0.000	0.000	0.000
31	A	114	PRO	0	-0.066	-0.018	15.598	0.004	0.004	0.000	0.000	0.000	0.000
32	A	115	ASN	0	-0.021	-0.016	16.140	0.005	0.005	0.000	0.000	0.000	0.000
33	A	116	PRO	0	0.054	0.047	13.168	0.051	0.051	0.000	0.000	0.000	0.000
34	A	117	PRO	0	0.024	0.015	9.167	0.011	0.011	0.000	0.000	0.000	0.000
35	A	118	ILE	0	-0.004	-0.003	10.509	-0.058	-0.058	0.000	0.000	0.000	0.000
36	A	119	ASP	-1	-0.839	-0.937	12.013	0.119	0.119	0.000	0.000	0.000	0.000
37	A	120	GLU	-1	-0.977	-0.991	8.040	1.379	1.379	0.000	0.000	0.000	0.000
38	A	121	VAL	0	-0.041	-0.013	7.585	0.016	0.016	0.000	0.000	0.000	0.000
39	A	122	ILE	0	-0.051	-0.037	8.792	-0.118	-0.118	0.000	0.000	0.000	0.000
40	A	123	SER	0	-0.046	-0.003	10.281	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	124	THR	0	0.001	0.008	6.612	0.103	0.103	0.000	0.000	0.000	0.000
42	A	125	PRO	0	0.017	0.003	9.467	-0.130	-0.130	0.000	0.000	0.000	0.000
43	A	126	GLY	0	0.020	-0.003	11.668	-0.110	-0.110	0.000	0.000	0.000	0.000
44	A	127	VAL	0	0.007	0.008	7.882	-0.072	-0.072	0.000	0.000	0.000	0.000
45	A	128	VAL	0	0.047	0.020	11.208	-0.052	-0.052	0.000	0.000	0.000	0.000
46	A	129	ALA	0	0.033	0.004	13.853	0.005	0.005	0.000	0.000	0.000	0.000
47	A	130	ARG	1	0.843	0.945	12.418	0.766	0.766	0.000	0.000	0.000	0.000
48	A	131	PHE	0	0.017	-0.008	9.416	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	132	VAL	0	0.017	0.005	15.005	0.032	0.032	0.000	0.000	0.000	0.000
50	A	133	GLU	-1	-0.965	-0.979	17.776	-0.429	-0.429	0.000	0.000	0.000	0.000
51	A	134	PHE	0	-0.022	-0.023	12.681	0.022	0.022	0.000	0.000	0.000	0.000
52	A	135	LEU	0	0.011	0.020	18.468	0.021	0.021	0.000	0.000	0.000	0.000
53	A	136	LYS	1	0.970	1.002	21.109	0.301	0.301	0.000	0.000	0.000	0.000
54	A	137	ARG	1	0.870	0.938	17.675	0.524	0.524	0.000	0.000	0.000	0.000
55	A	138	LYS	1	0.992	0.984	22.931	0.204	0.204	0.000	0.000	0.000	0.000
56	A	139	GLU	-1	-0.897	-0.931	25.191	-0.236	-0.236	0.000	0.000	0.000	0.000
57	A	140	ASN	0	-0.050	-0.020	18.950	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	141	CYS	0	0.068	0.042	21.626	-0.027	-0.027	0.000	0.000	0.000	0.000
59	A	142	THR	0	0.055	0.013	18.424	0.001	0.001	0.000	0.000	0.000	0.000
60	A	143	LEU	0	-0.009	0.008	14.587	-0.039	-0.039	0.000	0.000	0.000	0.000
61	A	144	GLN	0	-0.012	-0.004	17.471	-0.025	-0.025	0.000	0.000	0.000	0.000
62	A	145	PHE	0	0.037	0.026	19.271	0.002	0.002	0.000	0.000	0.000	0.000
63	A	146	GLU	-1	-0.826	-0.915	14.508	-0.691	-0.691	0.000	0.000	0.000	0.000
64	A	147	SER	0	-0.039	-0.050	15.199	-0.056	-0.056	0.000	0.000	0.000	0.000
65	A	148	ALA	0	0.021	0.015	16.256	0.021	0.021	0.000	0.000	0.000	0.000
66	A	149	TRP	0	0.022	0.017	16.734	0.008	0.008	0.000	0.000	0.000	0.000
67	A	150	VAL	0	-0.045	-0.022	11.935	0.034	0.034	0.000	0.000	0.000	0.000
68	A	151	LEU	0	0.005	-0.015	14.817	0.056	0.056	0.000	0.000	0.000	0.000
69	A	152	THR	0	0.018	0.016	16.918	0.061	0.061	0.000	0.000	0.000	0.000
70	A	153	ASN	0	-0.017	-0.023	15.711	0.043	0.043	0.000	0.000	0.000	0.000
71	A	154	ILE	0	-0.055	-0.007	12.858	0.036	0.036	0.000	0.000	0.000	0.000
72	A	155	ALA	0	-0.016	-0.005	16.485	0.038	0.038	0.000	0.000	0.000	0.000
73	A	156	SER	0	-0.078	-0.021	19.082	0.022	0.022	0.000	0.000	0.000	0.000
74	A	157	GLY	0	0.057	0.021	19.442	0.002	0.002	0.000	0.000	0.000	0.000
75	A	158	ASN	0	-0.020	-0.020	20.483	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	159	SER	0	0.058	-0.003	22.064	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	160	LEU	0	-0.107	-0.070	20.962	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	161	GLN	0	0.031	0.013	16.778	-0.033	-0.033	0.000	0.000	0.000	0.000
79	A	162	THR	0	0.056	0.023	18.839	-0.039	-0.039	0.000	0.000	0.000	0.000
80	A	163	ARG	1	0.916	0.966	21.351	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	164	ILE	0	0.021	0.017	16.275	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	165	VAL	0	0.017	0.010	17.696	-0.028	-0.028	0.000	0.000	0.000	0.000
83	A	166	ILE	0	0.014	0.007	19.804	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	167	GLN	0	-0.050	-0.027	21.860	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	168	ALA	0	-0.043	-0.007	18.743	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	169	GLY	0	-0.014	-0.005	20.745	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	170	ALA	0	-0.009	-0.016	20.778	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	171	VAL	0	0.016	0.019	22.824	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	172	PRO	0	0.045	0.006	26.084	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	173	ILE	0	0.030	0.018	23.382	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	174	PHE	0	0.019	-0.007	20.322	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	175	ILE	0	0.012	0.006	25.945	0.002	0.002	0.000	0.000	0.000	0.000
93	A	176	GLU	-1	-0.967	-0.979	28.307	-0.190	-0.190	0.000	0.000	0.000	0.000
94	A	177	LEU	0	-0.081	-0.039	23.427	0.001	0.001	0.000	0.000	0.000	0.000
95	A	178	LEU	0	0.022	0.018	28.012	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	179	SER	0	-0.059	-0.016	30.736	0.013	0.013	0.000	0.000	0.000	0.000
97	A	180	SER	0	-0.041	-0.017	27.289	0.001	0.001	0.000	0.000	0.000	0.000
98	A	181	GLU	-1	-0.919	-0.964	30.063	-0.167	-0.167	0.000	0.000	0.000	0.000
99	A	182	PHE	0	-0.022	-0.014	26.050	0.000	0.000	0.000	0.000	0.000	0.000
100	A	183	GLU	-1	-0.905	-0.958	28.567	-0.174	-0.174	0.000	0.000	0.000	0.000
101	A	184	ASP	-1	-0.849	-0.925	24.002	-0.255	-0.255	0.000	0.000	0.000	0.000
102	A	185	VAL	0	-0.062	-0.028	23.302	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	186	GLN	0	-0.028	-0.005	25.251	0.009	0.009	0.000	0.000	0.000	0.000
104	A	187	GLU	-1	-0.790	-0.904	27.231	-0.164	-0.164	0.000	0.000	0.000	0.000
105	A	188	GLN	0	-0.041	-0.027	21.026	0.007	0.007	0.000	0.000	0.000	0.000
106	A	189	ALA	0	-0.002	-0.001	23.726	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	190	VAL	0	0.025	0.008	25.373	0.011	0.011	0.000	0.000	0.000	0.000
108	A	191	TRP	0	0.009	0.008	23.893	0.005	0.005	0.000	0.000	0.000	0.000
109	A	192	ALA	0	-0.006	0.005	22.342	0.013	0.013	0.000	0.000	0.000	0.000
110	A	193	LEU	0	-0.012	-0.021	23.640	0.017	0.017	0.000	0.000	0.000	0.000
111	A	194	GLY	0	0.022	0.023	26.773	0.016	0.016	0.000	0.000	0.000	0.000
112	A	195	ASN	0	-0.030	-0.013	21.945	0.028	0.028	0.000	0.000	0.000	0.000
113	A	196	ILE	0	-0.032	-0.017	22.951	0.013	0.013	0.000	0.000	0.000	0.000
114	A	197	ALA	0	-0.034	-0.028	25.871	0.013	0.013	0.000	0.000	0.000	0.000
115	A	198	GLY	0	-0.006	-0.003	28.408	0.010	0.010	0.000	0.000	0.000	0.000
116	A	199	ASP	-1	-0.828	-0.873	25.890	-0.026	-0.026	0.000	0.000	0.000	0.000
117	A	200	SER	0	-0.021	-0.034	27.731	0.013	0.013	0.000	0.000	0.000	0.000
118	A	201	THR	0	0.064	0.016	31.044	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	202	MET	0	-0.002	-0.004	31.010	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	203	CYS	0	-0.073	-0.018	27.025	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	204	ARG	1	0.820	0.920	30.120	0.034	0.034	0.000	0.000	0.000	0.000
122	A	205	ASP	-1	-0.849	-0.931	32.620	-0.053	-0.053	0.000	0.000	0.000	0.000
123	A	206	TYR	0	0.036	0.027	27.562	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	207	VAL	0	0.014	-0.001	28.856	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	208	LEU	0	-0.044	-0.026	31.624	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	209	ASP	-1	-0.896	-0.945	34.914	-0.063	-0.063	0.000	0.000	0.000	0.000
127	A	210	CYS	0	-0.120	-0.044	31.358	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	211	ASN	0	-0.039	-0.025	33.637	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	212	ILE	0	0.061	0.027	30.883	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	213	LEU	0	0.006	0.002	33.958	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	214	PRO	0	0.005	-0.006	37.214	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	215	PRO	0	0.032	0.017	34.077	0.001	0.001	0.000	0.000	0.000	0.000
133	A	216	LEU	0	0.001	0.006	32.460	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	217	LEU	0	-0.024	-0.027	35.238	0.001	0.001	0.000	0.000	0.000	0.000
135	A	218	GLN	0	0.018	0.015	37.652	0.006	0.006	0.000	0.000	0.000	0.000
136	A	219	LEU	0	-0.027	-0.011	32.199	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	220	PHE	0	0.004	-0.017	36.573	0.000	0.000	0.000	0.000	0.000	0.000
138	A	221	SER	0	-0.055	-0.019	39.410	0.005	0.005	0.000	0.000	0.000	0.000
139	A	222	LYS	1	0.883	0.955	34.496	0.142	0.142	0.000	0.000	0.000	0.000
140	A	223	GLN	0	0.000	-0.011	39.650	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	224	ASN	0	0.002	0.019	34.924	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	225	ARG	1	0.869	0.929	27.191	0.198	0.198	0.000	0.000	0.000	0.000
143	A	226	LEU	0	0.023	-0.011	34.812	0.000	0.000	0.000	0.000	0.000	0.000
144	A	227	THR	0	-0.002	-0.017	29.439	0.008	0.008	0.000	0.000	0.000	0.000
145	A	228	MET	0	0.027	0.044	30.948	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	229	THR	0	-0.018	-0.012	32.122	0.003	0.003	0.000	0.000	0.000	0.000
147	A	230	ARG	1	0.833	0.885	32.565	0.090	0.090	0.000	0.000	0.000	0.000
148	A	231	ASN	0	-0.003	0.001	27.980	0.007	0.007	0.000	0.000	0.000	0.000
149	A	232	ALA	0	0.007	0.008	31.107	0.001	0.001	0.000	0.000	0.000	0.000
150	A	233	VAL	0	0.010	-0.002	33.419	0.004	0.004	0.000	0.000	0.000	0.000
151	A	234	TRP	0	0.004	0.030	26.808	0.001	0.001	0.000	0.000	0.000	0.000
152	A	235	ALA	0	0.022	0.018	30.555	0.006	0.006	0.000	0.000	0.000	0.000
153	A	236	LEU	0	-0.001	-0.006	32.095	0.005	0.005	0.000	0.000	0.000	0.000
154	A	237	SER	0	-0.048	-0.040	34.556	0.008	0.008	0.000	0.000	0.000	0.000
155	A	238	ASN	0	-0.011	-0.029	29.756	0.015	0.015	0.000	0.000	0.000	0.000
156	A	239	LEU	0	-0.040	-0.009	32.884	0.004	0.004	0.000	0.000	0.000	0.000
157	A	240	CYS	0	-0.053	-0.021	35.350	0.004	0.004	0.000	0.000	0.000	0.000
158	A	241	ARG	1	0.957	1.019	33.830	0.044	0.044	0.000	0.000	0.000	0.000
159	A	242	GLY	0	0.020	0.007	37.189	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	243	LYS	1	0.942	0.958	38.118	0.012	0.012	0.000	0.000	0.000	0.000
161	A	244	SER	0	-0.033	0.002	39.832	0.000	0.000	0.000	0.000	0.000	0.000
162	A	245	PRO	0	0.010	0.008	38.595	0.003	0.003	0.000	0.000	0.000	0.000
163	A	246	PRO	0	0.024	0.001	39.604	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	247	PRO	0	0.030	0.039	38.633	0.000	0.000	0.000	0.000	0.000	0.000
165	A	248	GLU	-1	-0.911	-0.967	40.319	-0.044	-0.044	0.000	0.000	0.000	0.000
166	A	249	PHE	0	0.025	-0.003	42.593	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	250	ALA	0	0.031	0.002	44.930	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	251	LYS	1	0.848	0.928	38.716	0.056	0.056	0.000	0.000	0.000	0.000
169	A	252	VAL	0	0.056	0.014	39.106	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	253	SER	0	0.007	0.019	41.582	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	254	PRO	0	0.008	0.000	43.057	0.000	0.000	0.000	0.000	0.000	0.000
172	A	255	CYS	0	-0.071	-0.025	40.834	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	256	LEU	0	0.029	0.010	42.761	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	257	ASN	0	0.009	-0.003	45.893	0.003	0.003	0.000	0.000	0.000	0.000
175	A	258	VAL	0	-0.014	-0.003	40.671	0.001	0.001	0.000	0.000	0.000	0.000
176	A	259	LEU	0	0.000	-0.015	40.773	0.000	0.000	0.000	0.000	0.000	0.000
177	A	260	SER	0	-0.006	0.005	44.123	0.002	0.002	0.000	0.000	0.000	0.000
178	A	261	TRP	0	-0.003	0.001	42.077	0.001	0.001	0.000	0.000	0.000	0.000
179	A	262	LEU	0	0.009	-0.005	40.158	0.000	0.000	0.000	0.000	0.000	0.000
180	A	263	LEU	0	-0.004	0.012	44.059	0.000	0.000	0.000	0.000	0.000	0.000
181	A	264	PHE	0	-0.033	-0.014	46.462	0.004	0.004	0.000	0.000	0.000	0.000
182	A	265	VAL	0	-0.043	-0.002	41.133	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	266	SER	0	-0.004	-0.016	43.547	0.002	0.002	0.000	0.000	0.000	0.000
184	A	267	ASP	-1	-0.763	-0.868	37.248	-0.074	-0.074	0.000	0.000	0.000	0.000
185	A	268	THR	0	0.035	0.003	39.435	0.001	0.001	0.000	0.000	0.000	0.000
186	A	269	ASP	-1	-0.897	-0.938	34.082	-0.067	-0.067	0.000	0.000	0.000	0.000
187	A	270	VAL	0	-0.035	-0.016	37.040	0.000	0.000	0.000	0.000	0.000	0.000
188	A	271	LEU	0	-0.020	0.000	38.655	0.002	0.002	0.000	0.000	0.000	0.000
189	A	272	ALA	0	0.016	0.007	38.715	0.003	0.003	0.000	0.000	0.000	0.000
190	A	273	ASP	-1	-0.874	-0.947	34.919	-0.063	-0.063	0.000	0.000	0.000	0.000
191	A	274	ALA	0	-0.022	-0.006	38.290	0.000	0.000	0.000	0.000	0.000	0.000
192	A	275	CYS	0	-0.024	-0.015	41.162	0.003	0.003	0.000	0.000	0.000	0.000
193	A	276	TRP	0	-0.001	0.006	38.490	0.006	0.006	0.000	0.000	0.000	0.000
194	A	277	ALA	0	0.013	0.001	39.297	0.003	0.003	0.000	0.000	0.000	0.000
195	A	278	LEU	0	0.015	0.010	40.618	0.002	0.002	0.000	0.000	0.000	0.000
196	A	279	SER	0	-0.063	-0.022	42.361	0.004	0.004	0.000	0.000	0.000	0.000
197	A	280	TYR	0	-0.033	-0.022	37.684	0.003	0.003	0.000	0.000	0.000	0.000
198	A	281	LEU	0	-0.020	-0.010	42.366	0.001	0.001	0.000	0.000	0.000	0.000
199	A	282	SER	0	-0.045	-0.040	44.893	0.002	0.002	0.000	0.000	0.000	0.000
200	A	283	ASP	-1	-0.890	-0.927	45.107	-0.017	-0.017	0.000	0.000	0.000	0.000
201	A	284	GLY	0	-0.025	-0.035	46.613	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	285	PRO	0	-0.035	-0.014	49.214	0.001	0.001	0.000	0.000	0.000	0.000
203	A	286	ASN	0	0.094	0.027	52.208	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	287	ASP	-1	-0.848	-0.910	52.513	-0.028	-0.028	0.000	0.000	0.000	0.000
205	A	288	LYS	1	0.935	0.967	45.501	0.029	0.029	0.000	0.000	0.000	0.000
206	A	289	ILE	0	0.012	0.007	50.572	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	290	GLN	0	-0.033	0.001	52.457	0.000	0.000	0.000	0.000	0.000	0.000
208	A	291	ALA	0	0.031	0.019	50.246	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	292	VAL	0	-0.011	-0.013	47.857	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	293	ILE	0	-0.021	-0.023	50.553	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	294	ASP	-1	-0.923	-0.954	53.577	-0.034	-0.034	0.000	0.000	0.000	0.000
212	A	295	ALA	0	-0.076	-0.025	49.632	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	296	GLY	0	-0.007	-0.009	51.630	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	297	VAL	0	-0.006	0.000	48.137	0.001	0.001	0.000	0.000	0.000	0.000
215	A	298	CYS	0	-0.004	0.010	51.261	0.001	0.001	0.000	0.000	0.000	0.000
216	A	299	ARG	1	0.996	0.994	53.648	0.029	0.029	0.000	0.000	0.000	0.000
217	A	300	ARG	1	0.865	0.928	48.414	0.042	0.042	0.000	0.000	0.000	0.000
218	A	301	LEU	0	0.036	0.007	47.330	0.000	0.000	0.000	0.000	0.000	0.000
219	A	302	VAL	0	-0.012	0.001	50.600	0.001	0.001	0.000	0.000	0.000	0.000
220	A	303	GLU	-1	-0.912	-0.958	52.891	-0.032	-0.032	0.000	0.000	0.000	0.000
221	A	304	LEU	0	-0.027	-0.012	46.530	0.000	0.000	0.000	0.000	0.000	0.000
222	A	305	LEU	0	-0.051	-0.016	49.134	0.001	0.001	0.000	0.000	0.000	0.000
223	A	306	MET	0	-0.049	-0.019	51.349	0.002	0.002	0.000	0.000	0.000	0.000
224	A	307	HIS	0	0.004	0.019	44.258	0.002	0.002	0.000	0.000	0.000	0.000
225	A	308	ASN	0	0.006	-0.005	46.662	0.003	0.003	0.000	0.000	0.000	0.000
226	A	309	ASP	-1	-0.866	-0.932	40.995	-0.032	-0.032	0.000	0.000	0.000	0.000
227	A	310	TYR	0	0.051	0.000	43.237	0.000	0.000	0.000	0.000	0.000	0.000
228	A	311	LYS	1	0.928	0.966	35.689	0.037	0.037	0.000	0.000	0.000	0.000
229	A	312	VAL	0	0.023	0.017	41.191	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	313	VAL	0	0.014	0.009	43.620	0.000	0.000	0.000	0.000	0.000	0.000
231	A	314	SER	0	-0.022	-0.020	42.860	0.002	0.002	0.000	0.000	0.000	0.000
232	A	315	PRO	0	-0.002	0.006	41.335	0.001	0.001	0.000	0.000	0.000	0.000
233	A	316	ALA	0	0.040	0.020	43.857	0.000	0.000	0.000	0.000	0.000	0.000
234	A	317	LEU	0	-0.030	-0.026	46.999	0.001	0.001	0.000	0.000	0.000	0.000
235	A	318	ARG	1	0.946	0.978	42.672	0.019	0.019	0.000	0.000	0.000	0.000
236	A	319	ALA	0	0.021	0.001	46.422	0.001	0.001	0.000	0.000	0.000	0.000
237	A	320	VAL	0	-0.009	-0.007	47.943	0.001	0.001	0.000	0.000	0.000	0.000
238	A	321	GLY	0	0.006	0.007	50.752	0.001	0.001	0.000	0.000	0.000	0.000
239	A	322	ASN	0	0.021	-0.011	46.598	0.004	0.004	0.000	0.000	0.000	0.000
240	A	323	ILE	0	-0.017	0.022	50.608	0.000	0.000	0.000	0.000	0.000	0.000
241	A	324	VAL	0	-0.047	-0.033	53.099	0.000	0.000	0.000	0.000	0.000	0.000
242	A	325	THR	0	-0.056	-0.032	52.343	0.002	0.002	0.000	0.000	0.000	0.000
243	A	326	GLY	0	-0.005	-0.006	55.461	0.000	0.000	0.000	0.000	0.000	0.000
244	A	327	ASP	-1	-0.887	-0.942	57.041	-0.018	-0.018	0.000	0.000	0.000	0.000
245	A	328	ASP	-1	-0.796	-0.923	60.496	-0.014	-0.014	0.000	0.000	0.000	0.000
246	A	329	ILE	0	-0.057	-0.026	61.901	0.000	0.000	0.000	0.000	0.000	0.000
247	A	330	GLN	0	-0.017	-0.031	56.363	0.000	0.000	0.000	0.000	0.000	0.000
248	A	331	THR	0	-0.011	0.020	58.473	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	332	GLN	0	0.058	0.026	59.656	0.001	0.001	0.000	0.000	0.000	0.000
250	A	333	VAL	0	-0.063	-0.032	57.586	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	334	ILE	0	0.032	0.022	54.310	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	335	LEU	0	0.012	-0.001	58.312	0.000	0.000	0.000	0.000	0.000	0.000
253	A	336	ASN	0	-0.034	-0.016	61.497	0.001	0.001	0.000	0.000	0.000	0.000
254	A	337	CYS	0	-0.129	-0.056	57.891	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	338	SER	0	0.006	-0.007	59.237	0.000	0.000	0.000	0.000	0.000	0.000
256	A	339	ALA	0	0.041	0.034	56.997	0.000	0.000	0.000	0.000	0.000	0.000
257	A	340	LEU	0	0.038	0.018	58.314	0.001	0.001	0.000	0.000	0.000	0.000
258	A	341	GLN	0	0.006	0.005	60.541	0.000	0.000	0.000	0.000	0.000	0.000
259	A	342	SER	0	0.028	0.007	55.572	0.001	0.001	0.000	0.000	0.000	0.000
260	A	343	LEU	0	0.013	-0.001	54.580	0.001	0.001	0.000	0.000	0.000	0.000
261	A	344	LEU	0	0.002	-0.003	57.062	0.001	0.001	0.000	0.000	0.000	0.000
262	A	345	HIS	0	-0.024	-0.007	53.773	0.001	0.001	0.000	0.000	0.000	0.000
263	A	346	LEU	0	0.005	-0.003	51.343	0.001	0.001	0.000	0.000	0.000	0.000
264	A	347	LEU	0	-0.002	0.000	53.845	0.001	0.001	0.000	0.000	0.000	0.000
265	A	348	SER	0	-0.051	-0.034	56.418	0.002	0.002	0.000	0.000	0.000	0.000
266	A	349	SER	0	-0.019	0.003	50.027	0.001	0.001	0.000	0.000	0.000	0.000
267	A	350	PRO	0	0.010	0.008	49.548	0.002	0.002	0.000	0.000	0.000	0.000
268	A	351	LYS	1	0.867	0.941	42.566	0.008	0.008	0.000	0.000	0.000	0.000
269	A	352	GLU	-1	-0.739	-0.873	47.973	0.003	0.003	0.000	0.000	0.000	0.000
270	A	353	SER	0	-0.014	-0.018	45.208	0.000	0.000	0.000	0.000	0.000	0.000
271	A	354	ILE	0	-0.008	0.009	46.131	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	355	LYS	1	0.994	1.018	49.038	0.000	0.000	0.000	0.000	0.000	0.000
273	A	356	LYS	1	0.936	0.965	47.841	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	357	GLU	-1	-0.931	-0.975	45.840	-0.014	-0.014	0.000	0.000	0.000	0.000
275	A	358	ALA	0	0.052	0.031	50.596	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	359	CYS	0	-0.056	-0.018	53.742	0.000	0.000	0.000	0.000	0.000	0.000
277	A	360	TRP	0	-0.019	0.017	49.183	0.000	0.000	0.000	0.000	0.000	0.000
278	A	361	THR	0	0.031	0.024	52.393	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	362	ILE	0	-0.001	-0.014	54.698	0.000	0.000	0.000	0.000	0.000	0.000
280	A	363	SER	0	-0.080	-0.059	56.395	0.000	0.000	0.000	0.000	0.000	0.000
281	A	364	ASN	0	0.000	0.019	53.620	0.002	0.002	0.000	0.000	0.000	0.000
282	A	365	ILE	0	-0.015	0.002	57.976	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	366	THR	0	-0.058	-0.047	60.648	0.000	0.000	0.000	0.000	0.000	0.000
284	A	367	ALA	0	-0.037	-0.003	60.764	0.001	0.001	0.000	0.000	0.000	0.000
285	A	368	GLY	0	0.046	0.035	62.750	0.000	0.000	0.000	0.000	0.000	0.000
286	A	369	ASN	0	0.016	0.026	64.437	0.001	0.001	0.000	0.000	0.000	0.000
287	A	370	ARG	1	0.938	0.942	68.048	0.007	0.007	0.000	0.000	0.000	0.000
288	A	371	ALA	0	0.014	0.007	69.412	0.000	0.000	0.000	0.000	0.000	0.000
289	A	372	GLN	0	0.004	-0.016	64.037	0.001	0.001	0.000	0.000	0.000	0.000
290	A	373	ILE	0	0.026	0.032	66.205	0.000	0.000	0.000	0.000	0.000	0.000
291	A	374	GLN	0	-0.012	0.007	67.573	0.001	0.001	0.000	0.000	0.000	0.000
292	A	375	THR	0	-0.035	-0.018	65.819	0.000	0.000	0.000	0.000	0.000	0.000
293	A	376	VAL	0	0.015	0.000	63.400	0.000	0.000	0.000	0.000	0.000	0.000
294	A	377	ILE	0	-0.046	-0.028	65.669	0.001	0.001	0.000	0.000	0.000	0.000
295	A	378	ASP	-1	-0.883	-0.949	68.920	-0.009	-0.009	0.000	0.000	0.000	0.000
296	A	379	ALA	0	-0.082	-0.026	64.354	0.000	0.000	0.000	0.000	0.000	0.000
297	A	380	ASN	0	-0.017	-0.017	65.712	0.000	0.000	0.000	0.000	0.000	0.000
298	A	381	ILE	0	0.000	0.012	61.058	0.001	0.001	0.000	0.000	0.000	0.000
299	A	382	PHE	0	0.033	-0.006	63.774	0.001	0.001	0.000	0.000	0.000	0.000
300	A	383	PRO	0	0.043	0.032	65.616	0.001	0.001	0.000	0.000	0.000	0.000
301	A	384	ALA	0	0.011	0.011	61.116	0.001	0.001	0.000	0.000	0.000	0.000
302	A	385	LEU	0	0.004	-0.008	59.760	0.001	0.001	0.000	0.000	0.000	0.000
303	A	386	ILE	0	0.015	0.012	61.999	0.001	0.001	0.000	0.000	0.000	0.000
304	A	387	SER	0	-0.017	-0.001	62.371	0.001	0.001	0.000	0.000	0.000	0.000
305	A	388	ILE	0	-0.027	-0.022	57.071	0.001	0.001	0.000	0.000	0.000	0.000
306	A	389	LEU	0	-0.001	-0.006	59.240	0.001	0.001	0.000	0.000	0.000	0.000
307	A	390	GLN	0	-0.041	-0.025	61.257	0.001	0.001	0.000	0.000	0.000	0.000
308	A	391	THR	0	-0.064	-0.022	60.050	0.001	0.001	0.000	0.000	0.000	0.000
309	A	392	ALA	0	-0.009	0.019	55.213	0.001	0.001	0.000	0.000	0.000	0.000
310	A	393	GLU	-1	-0.917	-0.962	49.091	0.013	0.013	0.000	0.000	0.000	0.000
311	A	394	PHE	0	0.005	-0.010	51.658	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	395	ARG	1	0.931	0.951	44.878	-0.016	-0.016	0.000	0.000	0.000	0.000
313	A	396	THR	0	0.011	-0.009	51.734	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	397	ARG	1	0.941	0.980	53.426	-0.011	-0.011	0.000	0.000	0.000	0.000
315	A	398	LYS	1	0.946	0.973	53.219	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	399	GLU	-1	-0.927	-0.967	52.479	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	400	ALA	0	0.020	0.004	55.704	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	401	ALA	0	-0.001	0.001	58.814	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	402	TRP	0	0.027	0.007	56.055	0.000	0.000	0.000	0.000	0.000	0.000
320	A	403	ALA	0	-0.012	0.013	59.451	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	404	ILE	0	-0.019	-0.009	60.985	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	405	THR	0	0.007	-0.011	63.015	0.000	0.000	0.000	0.000	0.000	0.000
323	A	406	ASN	0	0.014	0.007	59.785	0.001	0.001	0.000	0.000	0.000	0.000
324	A	407	ALA	0	0.040	0.052	64.131	0.000	0.000	0.000	0.000	0.000	0.000
325	A	408	THR	0	-0.075	-0.050	66.653	0.000	0.000	0.000	0.000	0.000	0.000
326	A	409	SER	0	-0.059	-0.048	66.356	0.000	0.000	0.000	0.000	0.000	0.000
327	A	410	GLY	0	0.041	0.020	68.079	0.000	0.000	0.000	0.000	0.000	0.000
328	A	411	GLY	0	0.008	0.000	69.273	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	412	SER	0	-0.091	-0.054	71.651	0.000	0.000	0.000	0.000	0.000	0.000
330	A	413	ALA	0	0.039	0.012	75.195	0.000	0.000	0.000	0.000	0.000	0.000
331	A	414	GLU	-1	-0.855	-0.939	77.549	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	415	GLN	0	-0.035	-0.019	71.734	0.001	0.001	0.000	0.000	0.000	0.000
333	A	416	ILE	0	0.026	0.010	71.814	0.000	0.000	0.000	0.000	0.000	0.000
334	A	417	LYS	1	0.963	0.999	73.959	0.003	0.003	0.000	0.000	0.000	0.000
335	A	418	TYR	0	0.052	0.020	70.370	0.000	0.000	0.000	0.000	0.000	0.000
336	A	419	LEU	0	-0.020	-0.015	68.576	0.000	0.000	0.000	0.000	0.000	0.000
337	A	420	VAL	0	-0.001	-0.024	71.697	0.001	0.001	0.000	0.000	0.000	0.000
338	A	421	GLU	-1	-0.990	-0.994	74.103	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	422	LEU	0	-0.067	-0.017	69.355	0.000	0.000	0.000	0.000	0.000	0.000
340	A	423	GLY	0	-0.012	0.009	70.824	0.000	0.000	0.000	0.000	0.000	0.000
341	A	424	CYS	0	-0.043	-0.022	68.266	0.001	0.001	0.000	0.000	0.000	0.000
342	A	425	ILE	0	0.055	0.022	68.647	0.000	0.000	0.000	0.000	0.000	0.000
343	A	426	LYS	1	0.877	0.943	69.098	-0.008	-0.008	0.000	0.000	0.000	0.000
344	A	427	PRO	0	-0.007	-0.008	64.992	0.001	0.001	0.000	0.000	0.000	0.000
345	A	428	LEU	0	0.012	0.004	64.598	0.001	0.001	0.000	0.000	0.000	0.000
346	A	429	CYS	0	-0.007	0.001	66.174	0.001	0.001	0.000	0.000	0.000	0.000
347	A	430	ASP	-1	-0.838	-0.918	64.900	0.009	0.009	0.000	0.000	0.000	0.000
348	A	431	LEU	0	-0.074	-0.040	60.100	0.001	0.001	0.000	0.000	0.000	0.000
349	A	432	LEU	0	-0.008	0.000	62.637	0.001	0.001	0.000	0.000	0.000	0.000
350	A	433	THR	0	-0.078	-0.033	64.280	0.001	0.001	0.000	0.000	0.000	0.000
351	A	434	VAL	0	-0.021	0.001	57.880	0.001	0.001	0.000	0.000	0.000	0.000
352	A	435	MET	0	-0.006	0.000	57.151	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	436	ASP	-1	-0.856	-0.960	54.452	0.013	0.013	0.000	0.000	0.000	0.000
354	A	437	SER	0	0.034	0.017	56.822	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	438	LYS	1	0.960	0.971	51.779	-0.009	-0.009	0.000	0.000	0.000	0.000
356	A	439	ILE	0	0.005	0.010	56.957	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	440	VAL	0	0.034	0.034	58.872	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	441	GLN	0	0.017	0.014	60.378	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	442	VAL	0	-0.029	0.001	58.822	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	443	ALA	0	0.016	0.007	62.067	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	444	LEU	0	0.021	-0.007	64.531	0.000	0.000	0.000	0.000	0.000	0.000
362	A	445	ASN	0	0.004	0.012	64.949	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	446	GLY	0	0.040	0.022	66.293	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	447	LEU	0	-0.020	-0.020	67.798	0.000	0.000	0.000	0.000	0.000	0.000
365	A	448	GLU	-1	-0.935	-0.956	70.113	0.001	0.001	0.000	0.000	0.000	0.000
366	A	449	ASN	0	-0.059	-0.038	67.782	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	450	ILE	0	-0.008	-0.008	70.631	0.000	0.000	0.000	0.000	0.000	0.000
368	A	451	LEU	0	0.038	0.020	73.794	0.000	0.000	0.000	0.000	0.000	0.000
369	A	452	ARG	1	0.961	0.996	71.809	0.002	0.002	0.000	0.000	0.000	0.000
370	A	453	LEU	0	-0.048	-0.036	74.136	0.000	0.000	0.000	0.000	0.000	0.000
371	A	454	GLY	0	0.046	0.020	77.942	0.000	0.000	0.000	0.000	0.000	0.000
372	A	455	GLU	-1	-0.884	-0.946	80.029	0.001	0.001	0.000	0.000	0.000	0.000
373	A	456	GLN	0	-0.080	-0.044	78.708	0.000	0.000	0.000	0.000	0.000	0.000
374	A	457	GLU	-1	-0.892	-0.960	80.805	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	458	ALA	0	0.017	0.019	83.955	0.000	0.000	0.000	0.000	0.000	0.000
376	A	459	LYS	1	0.872	0.927	84.505	0.001	0.001	0.000	0.000	0.000	0.000
377	A	460	ARG	1	0.861	0.938	81.287	0.003	0.003	0.000	0.000	0.000	0.000
378	A	461	ASN	0	-0.014	-0.002	86.677	0.000	0.000	0.000	0.000	0.000	0.000
379	A	462	GLY	0	-0.026	-0.003	89.914	0.000	0.000	0.000	0.000	0.000	0.000
380	A	463	THR	0	0.001	0.001	88.882	0.000	0.000	0.000	0.000	0.000	0.000
381	A	464	GLY	0	0.009	0.016	88.610	0.000	0.000	0.000	0.000	0.000	0.000
382	A	465	ILE	0	-0.036	-0.016	85.713	0.000	0.000	0.000	0.000	0.000	0.000
383	A	466	ASN	0	-0.028	-0.030	79.535	0.000	0.000	0.000	0.000	0.000	0.000
384	A	467	PRO	0	-0.014	-0.006	81.057	0.000	0.000	0.000	0.000	0.000	0.000
385	A	468	TYR	0	0.017	-0.016	76.756	0.000	0.000	0.000	0.000	0.000	0.000
386	A	469	CYS	0	-0.003	0.015	77.684	0.000	0.000	0.000	0.000	0.000	0.000
387	A	470	ALA	0	0.096	0.052	79.206	0.000	0.000	0.000	0.000	0.000	0.000
388	A	471	LEU	0	-0.011	0.002	76.570	0.000	0.000	0.000	0.000	0.000	0.000
389	A	472	ILE	0	0.014	-0.002	73.639	0.000	0.000	0.000	0.000	0.000	0.000
390	A	473	GLU	-1	-0.915	-0.980	75.014	0.007	0.007	0.000	0.000	0.000	0.000
391	A	474	GLU	-1	-0.965	-0.972	77.014	0.007	0.007	0.000	0.000	0.000	0.000
392	A	475	ALA	0	-0.094	-0.030	71.881	0.001	0.001	0.000	0.000	0.000	0.000
393	A	476	TYR	0	-0.026	-0.034	68.938	0.001	0.001	0.000	0.000	0.000	0.000
394	A	477	GLY	0	0.024	0.015	72.797	0.001	0.001	0.000	0.000	0.000	0.000
395	A	478	LEU	0	0.048	0.022	75.627	0.000	0.000	0.000	0.000	0.000	0.000
396	A	479	ASP	-1	-0.888	-0.938	75.456	0.011	0.011	0.000	0.000	0.000	0.000
397	A	480	LYS	1	0.887	0.940	68.838	-0.012	-0.012	0.000	0.000	0.000	0.000
398	A	481	ILE	0	0.000	0.007	74.477	0.000	0.000	0.000	0.000	0.000	0.000
399	A	482	GLU	-1	-0.913	-0.957	76.789	0.009	0.009	0.000	0.000	0.000	0.000
400	A	483	PHE	0	-0.085	-0.043	71.533	0.000	0.000	0.000	0.000	0.000	0.000
401	A	484	LEU	0	-0.015	-0.029	71.399	0.000	0.000	0.000	0.000	0.000	0.000
402	A	485	GLN	0	-0.011	0.007	75.601	0.000	0.000	0.000	0.000	0.000	0.000
403	A	486	SER	0	-0.017	0.019	78.352	0.000	0.000	0.000	0.000	0.000	0.000
404	A	487	HIS	0	0.002	-0.019	77.991	0.000	0.000	0.000	0.000	0.000	0.000
405	A	488	GLU	-1	-0.888	-0.938	78.520	0.010	0.010	0.000	0.000	0.000	0.000
406	A	489	ASN	0	-0.056	-0.040	75.037	0.001	0.001	0.000	0.000	0.000	0.000
407	A	490	GLN	0	0.018	0.014	73.936	0.000	0.000	0.000	0.000	0.000	0.000
408	A	491	GLU	-1	-0.936	-0.972	73.805	0.009	0.009	0.000	0.000	0.000	0.000
409	A	492	ILE	0	-0.024	-0.012	72.812	0.001	0.001	0.000	0.000	0.000	0.000
410	A	493	TYR	0	-0.028	-0.018	68.136	0.001	0.001	0.000	0.000	0.000	0.000
411	A	494	GLN	0	-0.036	0.002	69.508	0.000	0.000	0.000	0.000	0.000	0.000
412	A	495	LYS	1	0.963	0.983	69.912	-0.012	-0.012	0.000	0.000	0.000	0.000
413	A	496	ALA	0	-0.034	-0.021	68.577	0.001	0.001	0.000	0.000	0.000	0.000
414	A	497	PHE	0	-0.002	-0.012	63.603	0.001	0.001	0.000	0.000	0.000	0.000
415	A	498	ASP	-1	-0.828	-0.908	65.331	0.012	0.012	0.000	0.000	0.000	0.000
416	A	499	LEU	0	-0.103	-0.048	66.650	0.000	0.000	0.000	0.000	0.000	0.000
417	A	500	ILE	0	-0.019	-0.020	62.016	0.001	0.001	0.000	0.000	0.000	0.000
418	A	501	GLU	-1	-0.880	-0.947	61.220	0.015	0.015	0.000	0.000	0.000	0.000
419	A	502	HIS	0	-0.069	-0.019	61.783	0.000	0.000	0.000	0.000	0.000	0.000
420	A	503	TYR	0	-0.099	-0.056	63.261	0.000	0.000	0.000	0.000	0.000	0.000
421	A	504	PHE	0	-0.068	-0.034	59.715	0.001	0.001	0.000	0.000	0.000	0.000
422	A	505	GLY	0	-0.010	0.022	57.944	0.001	0.001	0.000	0.000	0.000	0.000
423	A	506	THR	0	0.010	-0.005	57.473	0.000	0.000	0.000	0.000	0.000	0.000
424	A	507	GLU	-1	-1.024	-1.003	53.005	0.027	0.027	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:84:THR)