FMO DATABASE

FMODB ID: 3J3KL

Calculation Name: 2B1E-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2B1E

Chain ID: A

ChEMBL ID:

UniProt ID: P19658

Base Structure: X-ray

Registration Date: 2023-09-20

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	545
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9670800.081895
FMO2-HF: Nuclear repulsion	9451184.079513
FMO2-HF: Total energy	-219616.002382
FMO2-MP2: Total energy	-220257.666246

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:67:THR)

Summations of interaction energy for fragment #1(A:67: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.
-0.885	1.976	-0.002	-0.905	-1.955	0.005

Interaction energy analysis for fragmet #1(A:67:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : -0.021

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	69	ASN	0	0.018	-0.023	3.652	-0.224	1.795	-0.004	-0.740	-1.275	0.005
4	A	70	SER	0	0.002	0.001	5.366	-0.372	-0.280	-0.001	-0.005	-0.086	0.000
5	A	71	VAL	0	-0.016	-0.003	5.883	-0.328	-0.328	0.000	0.000	0.000	0.000
6	A	72	ALA	0	0.000	0.028	4.055	-0.378	-0.251	-0.001	-0.018	-0.108	0.000
7	A	73	SER	0	0.042	0.013	6.185	-0.194	-0.194	0.000	0.000	0.000	0.000
8	A	74	VAL	0	0.087	0.041	7.972	0.117	0.117	0.000	0.000	0.000	0.000
9	A	75	LYS	1	0.989	0.995	10.090	0.132	0.132	0.000	0.000	0.000	0.000
10	A	76	ASP	-1	-0.925	-0.971	5.512	-0.373	-0.373	0.000	0.000	0.000	0.000
11	A	77	LEU	0	0.001	0.004	4.516	-0.157	-0.043	-0.001	-0.006	-0.107	0.000
12	A	78	ALA	0	0.053	0.027	6.739	0.001	0.001	0.000	0.000	0.000	0.000
13	A	79	ASN	0	-0.046	-0.026	7.767	0.028	0.028	0.000	0.000	0.000	0.000
14	A	80	GLU	-1	-0.902	-0.966	3.680	-1.863	-1.354	0.005	-0.136	-0.379	0.000
15	A	81	ALA	0	0.063	0.029	6.832	-0.038	-0.038	0.000	0.000	0.000	0.000
16	A	82	SER	0	-0.015	-0.009	9.766	-0.118	-0.118	0.000	0.000	0.000	0.000
17	A	83	LYS	1	0.816	0.914	6.098	0.803	0.803	0.000	0.000	0.000	0.000
18	A	84	TYR	0	0.019	0.004	5.139	-0.422	-0.422	0.000	0.000	0.000	0.000
19	A	85	GLU	-1	-0.780	-0.881	11.397	0.157	0.157	0.000	0.000	0.000	0.000
20	A	86	ILE	0	-0.021	-0.007	14.246	-0.039	-0.039	0.000	0.000	0.000	0.000
21	A	87	ILE	0	-0.075	-0.044	11.688	-0.033	-0.033	0.000	0.000	0.000	0.000
22	A	88	LEU	0	0.033	0.013	14.892	-0.023	-0.023	0.000	0.000	0.000	0.000
23	A	89	GLN	0	-0.031	-0.007	17.251	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	90	LYS	1	0.854	0.942	16.772	0.039	0.039	0.000	0.000	0.000	0.000
25	A	91	GLY	0	-0.001	0.009	20.893	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	92	ILE	0	0.036	0.011	21.813	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	93	ASN	0	-0.001	0.014	22.900	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	94	GLN	0	-0.023	-0.007	21.893	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	95	VAL	0	-0.033	0.000	17.222	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	96	GLY	0	0.044	0.037	19.522	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	97	LEU	0	0.021	0.001	20.022	0.013	0.013	0.000	0.000	0.000	0.000
32	A	98	LYS	1	0.955	0.984	19.271	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	99	GLN	0	0.018	0.001	16.023	0.030	0.030	0.000	0.000	0.000	0.000
34	A	100	TYR	0	0.019	0.009	15.420	0.035	0.035	0.000	0.000	0.000	0.000
35	A	101	THR	0	0.014	0.010	16.540	0.030	0.030	0.000	0.000	0.000	0.000
36	A	102	GLN	0	-0.018	0.002	11.939	0.087	0.087	0.000	0.000	0.000	0.000
37	A	103	VAL	0	-0.025	-0.013	11.638	0.071	0.071	0.000	0.000	0.000	0.000
38	A	104	VAL	0	0.000	-0.008	12.294	0.102	0.102	0.000	0.000	0.000	0.000
39	A	105	HIS	0	0.077	0.041	13.163	0.063	0.063	0.000	0.000	0.000	0.000
40	A	106	LYS	1	0.906	0.971	5.227	-0.687	-0.687	0.000	0.000	0.000	0.000
41	A	107	LEU	0	-0.051	-0.025	9.504	0.241	0.241	0.000	0.000	0.000	0.000
42	A	108	ASP	-1	-0.832	-0.931	11.401	0.504	0.504	0.000	0.000	0.000	0.000
43	A	109	ASP	-1	-0.899	-0.943	10.035	0.642	0.642	0.000	0.000	0.000	0.000
44	A	110	MET	0	-0.101	-0.041	5.601	-0.027	-0.027	0.000	0.000	0.000	0.000
45	A	111	LEU	0	-0.021	-0.028	9.258	-0.027	-0.027	0.000	0.000	0.000	0.000
46	A	112	GLU	-1	-0.904	-0.946	12.740	0.428	0.428	0.000	0.000	0.000	0.000
47	A	113	ASP	-1	-0.873	-0.933	8.869	1.245	1.245	0.000	0.000	0.000	0.000
48	A	114	ILE	0	-0.161	-0.082	9.382	-0.027	-0.027	0.000	0.000	0.000	0.000
49	A	115	GLN	0	0.034	0.010	11.838	-0.092	-0.092	0.000	0.000	0.000	0.000
50	A	116	SER	0	0.057	0.041	14.932	-0.053	-0.053	0.000	0.000	0.000	0.000
51	A	117	GLY	0	0.007	0.006	16.677	0.002	0.002	0.000	0.000	0.000	0.000
52	A	118	GLN	0	-0.149	-0.090	18.037	-0.039	-0.039	0.000	0.000	0.000	0.000
53	A	119	ALA	0	-0.004	0.014	13.354	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	120	ASN	0	-0.028	-0.027	15.257	0.011	0.011	0.000	0.000	0.000	0.000
55	A	121	ARG	1	0.850	0.938	8.285	-0.947	-0.947	0.000	0.000	0.000	0.000
56	A	122	GLU	-1	-0.928	-0.956	15.703	0.219	0.219	0.000	0.000	0.000	0.000
57	A	123	GLU	-1	-0.846	-0.904	18.185	0.307	0.307	0.000	0.000	0.000	0.000
58	A	124	ASN	0	-0.021	-0.010	17.746	-0.018	-0.018	0.000	0.000	0.000	0.000
59	A	125	SER	0	0.025	-0.010	19.559	0.022	0.022	0.000	0.000	0.000	0.000
60	A	126	GLU	-1	-0.946	-0.971	14.609	0.273	0.273	0.000	0.000	0.000	0.000
61	A	127	PHE	0	0.036	0.011	13.769	0.039	0.039	0.000	0.000	0.000	0.000
62	A	128	HIS	0	-0.028	-0.041	15.977	0.017	0.017	0.000	0.000	0.000	0.000
63	A	129	GLY	0	0.000	0.007	17.932	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	130	ILE	0	-0.013	-0.011	9.989	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	131	LEU	0	-0.003	0.018	14.534	0.036	0.036	0.000	0.000	0.000	0.000
66	A	132	THR	0	0.037	0.025	16.073	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	133	HIS	0	-0.144	-0.078	14.111	0.012	0.012	0.000	0.000	0.000	0.000
68	A	134	LEU	0	0.010	-0.005	10.780	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	135	GLU	-1	-0.852	-0.915	14.939	0.297	0.297	0.000	0.000	0.000	0.000
70	A	136	GLN	0	-0.053	-0.046	18.208	-0.037	-0.037	0.000	0.000	0.000	0.000
71	A	137	LEU	0	-0.035	-0.011	14.028	-0.041	-0.041	0.000	0.000	0.000	0.000
72	A	138	ILE	0	0.079	0.061	14.555	-0.039	-0.039	0.000	0.000	0.000	0.000
73	A	139	LYS	1	0.927	0.971	18.064	-0.239	-0.239	0.000	0.000	0.000	0.000
74	A	140	ARG	1	0.828	0.904	19.222	-0.216	-0.216	0.000	0.000	0.000	0.000
75	A	141	SER	0	0.002	-0.008	18.340	-0.030	-0.030	0.000	0.000	0.000	0.000
76	A	142	GLU	-1	-0.796	-0.859	20.294	0.228	0.228	0.000	0.000	0.000	0.000
77	A	143	ALA	0	-0.043	-0.030	22.586	-0.020	-0.020	0.000	0.000	0.000	0.000
78	A	144	GLN	0	-0.039	-0.023	23.233	-0.025	-0.025	0.000	0.000	0.000	0.000
79	A	145	LEU	0	0.034	0.017	20.820	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	146	ARG	1	0.889	0.934	25.087	-0.162	-0.162	0.000	0.000	0.000	0.000
81	A	147	VAL	0	-0.024	-0.002	28.303	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	148	TYR	0	-0.039	-0.051	27.128	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	149	PHE	0	0.012	0.006	28.787	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	150	ILE	0	0.035	0.008	30.344	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	151	SER	0	-0.051	-0.016	32.215	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	152	ILE	0	0.032	0.022	29.835	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	153	LEU	0	0.019	0.050	34.041	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	154	ASN	0	-0.100	-0.038	36.343	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	155	SER	0	-0.059	-0.048	36.882	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	156	ILE	0	-0.008	0.014	38.842	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	157	LYS	1	0.847	0.912	40.256	-0.028	-0.028	0.000	0.000	0.000	0.000
92	A	158	PRO	0	0.001	-0.023	44.776	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	159	PHE	0	-0.011	-0.009	47.202	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	160	ASP	-1	-0.800	-0.906	50.617	0.019	0.019	0.000	0.000	0.000	0.000
95	A	161	PRO	0	0.032	-0.008	52.166	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	162	GLN	0	0.024	0.007	54.066	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	163	ILE	0	-0.019	0.002	55.157	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	164	ASN	0	-0.026	-0.016	50.897	0.000	0.000	0.000	0.000	0.000	0.000
99	A	165	ILE	0	0.057	0.040	54.751	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	166	THR	0	-0.051	-0.016	57.353	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	167	LYS	1	0.836	0.903	56.556	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	168	LYS	1	0.933	0.978	56.987	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	169	MET	0	-0.050	-0.023	52.160	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	170	PRO	0	0.030	0.007	48.672	0.001	0.001	0.000	0.000	0.000	0.000
105	A	171	PHE	0	-0.035	-0.013	47.673	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	172	PRO	0	-0.009	-0.005	44.606	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	173	TYR	0	-0.052	-0.056	39.135	0.003	0.003	0.000	0.000	0.000	0.000
108	A	174	TYR	0	-0.068	-0.052	36.392	0.000	0.000	0.000	0.000	0.000	0.000
109	A	175	GLU	-1	-0.915	-0.944	34.791	0.014	0.014	0.000	0.000	0.000	0.000
110	A	176	ASP	-1	-0.827	-0.933	34.323	0.019	0.019	0.000	0.000	0.000	0.000
111	A	177	GLN	0	-0.017	-0.021	30.886	0.006	0.006	0.000	0.000	0.000	0.000
112	A	178	GLN	0	0.001	0.001	30.526	0.005	0.005	0.000	0.000	0.000	0.000
113	A	179	LEU	0	0.031	0.023	31.598	0.007	0.007	0.000	0.000	0.000	0.000
114	A	180	GLY	0	0.023	0.021	29.345	0.005	0.005	0.000	0.000	0.000	0.000
115	A	181	ALA	0	-0.046	-0.034	26.935	0.008	0.008	0.000	0.000	0.000	0.000
116	A	182	LEU	0	-0.016	-0.015	27.426	0.010	0.010	0.000	0.000	0.000	0.000
117	A	183	SER	0	0.037	0.001	28.921	0.006	0.006	0.000	0.000	0.000	0.000
118	A	184	TRP	0	-0.013	-0.020	18.935	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	185	ILE	0	-0.027	-0.015	24.021	0.014	0.014	0.000	0.000	0.000	0.000
120	A	186	LEU	0	-0.010	-0.002	25.645	0.012	0.012	0.000	0.000	0.000	0.000
121	A	187	ASP	-1	-0.888	-0.944	24.005	0.101	0.101	0.000	0.000	0.000	0.000
122	A	188	TYR	0	-0.095	-0.091	18.021	0.013	0.013	0.000	0.000	0.000	0.000
123	A	189	PHE	0	-0.014	-0.028	22.375	0.014	0.014	0.000	0.000	0.000	0.000
124	A	190	HIS	0	-0.094	-0.045	24.792	0.001	0.001	0.000	0.000	0.000	0.000
125	A	191	GLY	0	-0.031	-0.009	21.975	0.001	0.001	0.000	0.000	0.000	0.000
126	A	192	ASN	0	0.008	0.014	18.853	0.035	0.035	0.000	0.000	0.000	0.000
127	A	193	SER	0	-0.023	-0.007	22.240	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	194	GLU	-1	-0.801	-0.892	24.879	0.165	0.165	0.000	0.000	0.000	0.000
129	A	195	GLY	0	0.020	0.003	27.393	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	196	SER	0	0.004	-0.008	29.396	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	197	ILE	0	0.029	0.029	28.754	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	198	ILE	0	-0.019	-0.005	28.657	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	199	GLN	0	0.031	0.014	30.925	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	200	ASP	-1	-0.883	-0.945	33.843	0.077	0.077	0.000	0.000	0.000	0.000
135	A	201	ILE	0	-0.048	-0.015	31.413	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	202	LEU	0	0.000	0.004	34.072	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	203	VAL	0	0.020	-0.001	35.721	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	204	GLY	0	0.008	0.006	38.535	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	205	GLU	-1	-0.867	-0.948	36.518	0.051	0.051	0.000	0.000	0.000	0.000
140	A	206	ARG	1	0.824	0.891	38.695	-0.044	-0.044	0.000	0.000	0.000	0.000
141	A	207	SER	0	-0.002	-0.003	41.222	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	208	LYS	1	0.845	0.927	40.719	-0.052	-0.052	0.000	0.000	0.000	0.000
143	A	209	LEU	0	-0.023	-0.005	41.865	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	210	ILE	0	0.060	0.021	44.434	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	211	LEU	0	-0.004	0.005	47.202	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	212	LYS	1	0.900	0.953	45.684	-0.036	-0.036	0.000	0.000	0.000	0.000
147	A	213	CYS	0	-0.053	0.015	47.945	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	214	MET	0	0.001	-0.005	50.907	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	215	ALA	0	-0.008	0.002	52.840	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	216	PHE	0	-0.048	-0.022	51.730	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	217	LEU	0	-0.056	-0.028	56.173	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	218	GLU	-1	-0.967	-0.973	57.329	0.024	0.024	0.000	0.000	0.000	0.000
153	A	219	PRO	0	-0.019	-0.005	58.898	0.000	0.000	0.000	0.000	0.000	0.000
154	A	220	PHE	0	-0.045	-0.019	61.323	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	221	ALA	0	0.005	0.017	61.533	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	234	LYS	1	0.873	0.923	72.903	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	235	GLY	0	0.002	-0.004	69.619	0.000	0.000	0.000	0.000	0.000	0.000
158	A	236	SER	0	-0.047	-0.022	69.251	0.000	0.000	0.000	0.000	0.000	0.000
159	A	237	SER	0	-0.032	-0.007	67.312	0.000	0.000	0.000	0.000	0.000	0.000
160	A	238	GLY	0	0.095	0.048	64.391	0.000	0.000	0.000	0.000	0.000	0.000
161	A	239	MET	0	-0.020	-0.016	60.462	0.001	0.001	0.000	0.000	0.000	0.000
162	A	240	ASN	0	-0.006	0.005	61.871	0.001	0.001	0.000	0.000	0.000	0.000
163	A	241	SER	0	0.075	0.042	59.978	0.000	0.000	0.000	0.000	0.000	0.000
164	A	242	TYR	0	0.041	0.026	55.962	0.001	0.001	0.000	0.000	0.000	0.000
165	A	243	THR	0	0.033	0.019	56.848	0.001	0.001	0.000	0.000	0.000	0.000
166	A	244	GLU	-1	-0.892	-0.952	56.625	0.016	0.016	0.000	0.000	0.000	0.000
167	A	245	ALA	0	-0.010	-0.015	54.073	0.000	0.000	0.000	0.000	0.000	0.000
168	A	246	LEU	0	-0.015	-0.009	51.701	0.001	0.001	0.000	0.000	0.000	0.000
169	A	247	LEU	0	-0.009	-0.007	51.894	0.001	0.001	0.000	0.000	0.000	0.000
170	A	248	GLY	0	0.023	0.023	51.211	0.000	0.000	0.000	0.000	0.000	0.000
171	A	249	PHE	0	-0.001	-0.026	47.092	0.001	0.001	0.000	0.000	0.000	0.000
172	A	250	ILE	0	-0.019	-0.001	47.015	0.002	0.002	0.000	0.000	0.000	0.000
173	A	251	ALA	0	-0.020	-0.012	47.041	0.001	0.001	0.000	0.000	0.000	0.000
174	A	252	ASN	0	0.022	-0.004	44.882	0.000	0.000	0.000	0.000	0.000	0.000
175	A	253	GLU	-1	-0.739	-0.847	42.051	0.041	0.041	0.000	0.000	0.000	0.000
176	A	254	LYN	0	-0.059	-0.022	41.825	0.002	0.002	0.000	0.000	0.000	0.000
177	A	255	SER	0	-0.006	-0.003	41.719	0.001	0.001	0.000	0.000	0.000	0.000
178	A	256	LEU	0	0.055	0.039	37.204	0.001	0.001	0.000	0.000	0.000	0.000
179	A	257	VAL	0	-0.042	-0.024	37.339	0.003	0.003	0.000	0.000	0.000	0.000
180	A	258	ASP	-1	-0.901	-0.976	36.715	0.041	0.041	0.000	0.000	0.000	0.000
181	A	259	ASP	-1	-0.866	-0.906	36.091	0.030	0.030	0.000	0.000	0.000	0.000
182	A	260	LEU	0	-0.087	-0.041	32.680	0.002	0.002	0.000	0.000	0.000	0.000
183	A	261	TYR	0	-0.007	0.017	31.688	0.008	0.008	0.000	0.000	0.000	0.000
184	A	262	SER	0	0.047	0.025	30.063	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	263	GLN	0	-0.005	-0.026	32.630	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	264	TYR	0	-0.040	-0.035	35.103	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	265	THR	0	-0.010	0.011	32.831	0.004	0.004	0.000	0.000	0.000	0.000
188	A	266	GLU	-1	-0.895	-0.964	34.603	0.074	0.074	0.000	0.000	0.000	0.000
189	A	267	SER	0	0.067	0.048	33.873	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	268	LYS	1	0.857	0.946	36.330	-0.048	-0.048	0.000	0.000	0.000	0.000
191	A	269	PRO	0	-0.025	-0.019	38.293	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	270	HIS	0	0.063	0.045	38.333	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	271	VAL	0	0.009	0.002	36.122	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	272	LEU	0	0.021	0.002	39.435	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	273	SER	0	0.012	0.009	42.343	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	274	GLN	0	0.008	0.002	39.710	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	275	ILE	0	-0.029	0.005	39.463	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	276	LEU	0	0.010	-0.007	43.779	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	277	SER	0	-0.010	-0.011	46.998	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	278	PRO	0	0.000	-0.004	46.283	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	279	LEU	0	0.033	0.015	47.475	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	280	ILE	0	-0.004	0.003	50.997	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	281	SER	0	-0.022	-0.006	52.591	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	282	ALA	0	-0.016	-0.010	53.596	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	283	TYR	0	0.004	-0.024	55.241	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	284	ALA	0	0.029	-0.001	57.016	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	285	LYS	1	0.944	0.979	58.347	-0.030	-0.030	0.000	0.000	0.000	0.000
208	A	286	LEU	0	0.018	0.017	59.358	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	287	PHE	0	0.012	0.000	61.155	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	288	GLY	0	0.050	0.016	62.858	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	289	ALA	0	-0.061	-0.029	64.336	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	290	ASN	0	-0.033	-0.043	64.939	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	291	LEU	0	-0.016	0.001	67.223	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	292	LYS	1	0.967	0.993	65.668	-0.024	-0.024	0.000	0.000	0.000	0.000
215	A	293	ILE	0	-0.134	-0.037	70.249	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	294	VAL	0	0.006	0.004	72.087	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	295	ARG	1	0.942	0.963	74.501	-0.018	-0.018	0.000	0.000	0.000	0.000
218	A	296	SER	0	-0.042	-0.014	77.752	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	297	ASN	0	-0.003	-0.006	74.792	0.000	0.000	0.000	0.000	0.000	0.000
220	A	298	LEU	0	0.031	0.001	76.720	0.000	0.000	0.000	0.000	0.000	0.000
221	A	299	GLU	-1	-0.874	-0.930	75.005	0.012	0.012	0.000	0.000	0.000	0.000
222	A	300	ASN	0	-0.046	-0.017	71.037	0.000	0.000	0.000	0.000	0.000	0.000
223	A	301	PHE	0	-0.024	-0.017	74.428	0.000	0.000	0.000	0.000	0.000	0.000
224	A	302	GLY	0	0.050	0.011	75.996	0.000	0.000	0.000	0.000	0.000	0.000
225	A	303	PHE	0	-0.047	-0.020	75.267	0.000	0.000	0.000	0.000	0.000	0.000
226	A	304	PHE	0	0.034	0.024	67.205	0.000	0.000	0.000	0.000	0.000	0.000
227	A	305	SER	0	0.032	0.013	70.391	0.000	0.000	0.000	0.000	0.000	0.000
228	A	306	PHE	0	-0.009	-0.020	69.837	0.000	0.000	0.000	0.000	0.000	0.000
229	A	307	GLU	-1	-0.750	-0.879	67.881	0.014	0.014	0.000	0.000	0.000	0.000
230	A	308	LEU	0	-0.036	0.003	65.573	0.001	0.001	0.000	0.000	0.000	0.000
231	A	309	VAL	0	-0.025	-0.021	64.978	0.001	0.001	0.000	0.000	0.000	0.000
232	A	310	GLU	-1	-0.937	-0.969	64.105	0.016	0.016	0.000	0.000	0.000	0.000
233	A	311	SER	0	-0.002	0.024	61.276	0.001	0.001	0.000	0.000	0.000	0.000
234	A	312	ILE	0	0.035	0.015	59.532	0.001	0.001	0.000	0.000	0.000	0.000
235	A	313	ASN	0	-0.059	-0.038	60.052	0.002	0.002	0.000	0.000	0.000	0.000
236	A	314	ASP	-1	-0.882	-0.939	58.737	0.019	0.019	0.000	0.000	0.000	0.000
237	A	315	VAL	0	0.004	-0.003	54.909	0.001	0.001	0.000	0.000	0.000	0.000
238	A	316	LYS	1	0.905	0.954	55.175	-0.023	-0.023	0.000	0.000	0.000	0.000
239	A	317	LYS	1	0.913	0.964	55.603	-0.018	-0.018	0.000	0.000	0.000	0.000
240	A	318	SER	0	-0.084	-0.047	52.682	0.001	0.001	0.000	0.000	0.000	0.000
241	A	319	LEU	0	0.022	0.011	50.359	0.001	0.001	0.000	0.000	0.000	0.000
242	A	320	ARG	1	0.934	0.982	51.717	-0.022	-0.022	0.000	0.000	0.000	0.000
243	A	321	GLY	0	-0.036	-0.024	50.199	0.000	0.000	0.000	0.000	0.000	0.000
244	A	322	LYS	1	0.883	0.941	45.735	-0.032	-0.032	0.000	0.000	0.000	0.000
245	A	323	GLU	-1	-0.898	-0.932	43.488	0.052	0.052	0.000	0.000	0.000	0.000
246	A	324	LEU	0	-0.012	-0.017	46.895	0.000	0.000	0.000	0.000	0.000	0.000
247	A	325	GLN	0	-0.007	-0.001	46.829	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	326	ASN	0	0.038	0.011	49.669	0.000	0.000	0.000	0.000	0.000	0.000
249	A	327	TYR	0	-0.027	0.000	52.477	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	328	ASN	0	0.048	0.008	54.397	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	329	LEU	0	0.049	0.030	54.889	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	330	LEU	0	0.014	0.010	55.097	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	331	GLN	0	-0.026	-0.017	58.407	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	332	ASP	-1	-0.866	-0.923	60.570	0.028	0.028	0.000	0.000	0.000	0.000
255	A	333	CYS	0	-0.021	-0.009	61.269	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	334	THR	0	-0.049	-0.024	62.222	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	335	GLN	0	-0.049	-0.037	64.576	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	336	GLU	-1	-0.881	-0.927	66.569	0.022	0.022	0.000	0.000	0.000	0.000
259	A	337	VAL	0	0.010	-0.009	66.594	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	338	ARG	1	0.964	0.973	66.497	-0.021	-0.021	0.000	0.000	0.000	0.000
261	A	339	GLN	0	0.015	0.021	70.638	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	340	VAL	0	0.016	0.019	72.113	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	341	THR	0	0.026	0.002	71.434	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	342	GLN	0	-0.018	-0.004	74.480	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	343	SER	0	-0.024	-0.032	76.467	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	344	LEU	0	-0.035	0.001	76.339	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	345	PHE	0	-0.008	-0.008	76.701	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	346	ARG	1	0.949	0.972	81.203	-0.015	-0.015	0.000	0.000	0.000	0.000
269	A	347	ASP	-1	-0.957	-0.972	82.264	0.013	0.013	0.000	0.000	0.000	0.000
270	A	348	ALA	0	-0.010	0.000	83.720	0.000	0.000	0.000	0.000	0.000	0.000
271	A	349	ILE	0	0.030	0.013	85.525	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	350	ASP	-1	-0.830	-0.920	86.973	0.013	0.013	0.000	0.000	0.000	0.000
273	A	351	ARG	1	0.770	0.868	85.795	-0.012	-0.012	0.000	0.000	0.000	0.000
274	A	352	ILE	0	-0.016	-0.002	89.130	0.000	0.000	0.000	0.000	0.000	0.000
275	A	353	ILE	0	0.018	0.018	91.502	0.000	0.000	0.000	0.000	0.000	0.000
276	A	354	LYS	1	0.935	0.988	88.242	-0.013	-0.013	0.000	0.000	0.000	0.000
277	A	355	LYS	1	0.933	0.967	90.323	-0.011	-0.011	0.000	0.000	0.000	0.000
278	A	356	ALA	0	-0.002	-0.005	94.664	0.000	0.000	0.000	0.000	0.000	0.000
279	A	357	ASN	0	-0.080	-0.072	96.961	0.000	0.000	0.000	0.000	0.000	0.000
280	A	358	SER	0	-0.067	-0.012	96.565	0.000	0.000	0.000	0.000	0.000	0.000
281	A	359	ILE	0	-0.021	-0.003	98.580	0.000	0.000	0.000	0.000	0.000	0.000
282	A	360	SER	0	0.076	0.019	101.795	0.000	0.000	0.000	0.000	0.000	0.000
283	A	361	THR	0	0.001	0.011	104.636	0.000	0.000	0.000	0.000	0.000	0.000
284	A	362	ILE	0	0.009	0.001	105.336	0.000	0.000	0.000	0.000	0.000	0.000
285	A	363	PRO	0	0.023	0.011	104.787	0.000	0.000	0.000	0.000	0.000	0.000
286	A	364	SER	0	0.016	0.005	107.701	0.000	0.000	0.000	0.000	0.000	0.000
287	A	365	ASN	0	0.026	0.008	107.323	0.000	0.000	0.000	0.000	0.000	0.000
288	A	366	ASN	0	-0.023	0.006	107.915	0.000	0.000	0.000	0.000	0.000	0.000
289	A	367	GLY	0	0.075	0.032	105.477	0.000	0.000	0.000	0.000	0.000	0.000
290	A	368	VAL	0	-0.003	-0.007	98.761	0.000	0.000	0.000	0.000	0.000	0.000
291	A	369	THR	0	-0.010	0.001	99.346	0.000	0.000	0.000	0.000	0.000	0.000
292	A	370	GLU	-1	-0.858	-0.953	96.326	0.009	0.009	0.000	0.000	0.000	0.000
293	A	371	ALA	0	-0.009	0.016	95.014	0.000	0.000	0.000	0.000	0.000	0.000
294	A	372	THR	0	-0.004	-0.022	94.069	0.000	0.000	0.000	0.000	0.000	0.000
295	A	373	VAL	0	0.011	0.008	93.323	0.000	0.000	0.000	0.000	0.000	0.000
296	A	374	ASP	-1	-0.853	-0.915	89.995	0.011	0.011	0.000	0.000	0.000	0.000
297	A	375	THR	0	0.020	-0.015	89.653	0.000	0.000	0.000	0.000	0.000	0.000
298	A	376	MET	0	0.010	0.019	89.130	0.000	0.000	0.000	0.000	0.000	0.000
299	A	377	SER	0	0.019	0.025	87.873	0.000	0.000	0.000	0.000	0.000	0.000
300	A	378	ARG	1	0.936	0.968	81.799	-0.012	-0.012	0.000	0.000	0.000	0.000
301	A	379	LEU	0	0.042	0.006	84.269	0.000	0.000	0.000	0.000	0.000	0.000
302	A	380	ARG	1	0.940	0.978	84.346	-0.008	-0.008	0.000	0.000	0.000	0.000
303	A	381	LYS	1	0.928	0.975	81.394	-0.010	-0.010	0.000	0.000	0.000	0.000
304	A	382	PHE	0	0.017	0.004	79.727	0.000	0.000	0.000	0.000	0.000	0.000
305	A	383	SER	0	-0.051	-0.035	79.628	0.000	0.000	0.000	0.000	0.000	0.000
306	A	384	GLU	-1	-0.932	-0.958	79.015	0.010	0.010	0.000	0.000	0.000	0.000
307	A	385	TYR	0	-0.039	-0.030	73.289	0.000	0.000	0.000	0.000	0.000	0.000
308	A	386	LYS	1	1.008	1.010	76.187	-0.010	-0.010	0.000	0.000	0.000	0.000
309	A	387	ASN	0	0.002	-0.012	71.190	0.000	0.000	0.000	0.000	0.000	0.000
310	A	388	GLY	0	0.051	0.036	72.046	0.000	0.000	0.000	0.000	0.000	0.000
311	A	389	CYS	0	-0.014	-0.008	73.066	0.000	0.000	0.000	0.000	0.000	0.000
312	A	390	LEU	0	0.016	-0.003	74.398	0.000	0.000	0.000	0.000	0.000	0.000
313	A	391	GLY	0	0.009	0.015	71.254	0.000	0.000	0.000	0.000	0.000	0.000
314	A	392	ALA	0	-0.041	-0.035	72.045	0.001	0.001	0.000	0.000	0.000	0.000
315	A	393	MET	0	-0.100	-0.046	73.794	0.000	0.000	0.000	0.000	0.000	0.000
316	A	394	ASP	-1	-0.872	-0.920	70.498	0.017	0.017	0.000	0.000	0.000	0.000
317	A	395	ASN	0	-0.074	-0.045	71.135	0.000	0.000	0.000	0.000	0.000	0.000
318	A	396	ILE	0	-0.020	0.005	74.447	0.000	0.000	0.000	0.000	0.000	0.000
319	A	397	THR	0	0.033	0.023	77.370	0.000	0.000	0.000	0.000	0.000	0.000
320	A	398	ARG	1	0.900	0.916	80.636	-0.011	-0.011	0.000	0.000	0.000	0.000
321	A	399	GLU	-1	-0.935	-0.982	83.926	0.013	0.013	0.000	0.000	0.000	0.000
322	A	400	ASN	0	-0.051	-0.016	78.700	0.000	0.000	0.000	0.000	0.000	0.000
323	A	401	TRP	0	-0.028	-0.024	81.029	0.000	0.000	0.000	0.000	0.000	0.000
324	A	402	LEU	0	-0.041	-0.007	84.166	0.000	0.000	0.000	0.000	0.000	0.000
325	A	403	PRO	0	-0.032	-0.009	87.276	0.000	0.000	0.000	0.000	0.000	0.000
326	A	404	SER	0	0.034	-0.007	88.686	0.000	0.000	0.000	0.000	0.000	0.000
327	A	405	ASN	0	-0.019	0.001	89.688	0.000	0.000	0.000	0.000	0.000	0.000
328	A	406	TYR	0	-0.028	0.003	88.914	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	407	LYS	1	0.990	0.980	93.419	-0.010	-0.010	0.000	0.000	0.000	0.000
330	A	408	GLU	-1	-0.841	-0.923	94.427	0.010	0.010	0.000	0.000	0.000	0.000
331	A	409	LYS	1	0.900	0.959	96.304	-0.009	-0.009	0.000	0.000	0.000	0.000
332	A	410	GLU	-1	-0.975	-0.996	97.200	0.010	0.010	0.000	0.000	0.000	0.000
333	A	411	TYR	0	-0.043	-0.012	91.897	0.000	0.000	0.000	0.000	0.000	0.000
334	A	412	THR	0	-0.083	-0.060	94.993	0.000	0.000	0.000	0.000	0.000	0.000
335	A	413	LEU	0	0.022	0.012	89.667	0.000	0.000	0.000	0.000	0.000	0.000
336	A	414	GLN	0	-0.022	-0.021	93.234	0.000	0.000	0.000	0.000	0.000	0.000
337	A	415	ASN	0	-0.031	-0.021	92.050	0.000	0.000	0.000	0.000	0.000	0.000
338	A	416	GLU	-1	-0.826	-0.909	87.587	0.010	0.010	0.000	0.000	0.000	0.000
339	A	417	ALA	0	-0.071	-0.040	88.339	0.000	0.000	0.000	0.000	0.000	0.000
340	A	418	LEU	0	-0.037	-0.002	84.226	0.000	0.000	0.000	0.000	0.000	0.000
341	A	419	ASN	0	-0.005	0.003	79.889	0.000	0.000	0.000	0.000	0.000	0.000
342	A	420	TRP	0	-0.021	-0.020	81.791	0.000	0.000	0.000	0.000	0.000	0.000
343	A	421	GLU	-1	-0.920	-0.965	75.285	0.015	0.015	0.000	0.000	0.000	0.000
344	A	422	ASP	-1	-0.837	-0.927	76.349	0.012	0.012	0.000	0.000	0.000	0.000
345	A	423	HIS	0	0.025	-0.021	71.678	0.000	0.000	0.000	0.000	0.000	0.000
346	A	424	ASN	0	-0.049	-0.030	77.241	0.000	0.000	0.000	0.000	0.000	0.000
347	A	425	VAL	0	0.039	0.037	79.925	0.000	0.000	0.000	0.000	0.000	0.000
348	A	426	LEU	0	0.016	0.023	78.297	0.000	0.000	0.000	0.000	0.000	0.000
349	A	427	LEU	0	0.034	-0.006	78.713	0.000	0.000	0.000	0.000	0.000	0.000
350	A	428	SER	0	-0.006	0.004	81.568	0.000	0.000	0.000	0.000	0.000	0.000
351	A	429	CYS	0	0.000	0.010	84.791	0.000	0.000	0.000	0.000	0.000	0.000
352	A	430	PHE	0	0.039	0.034	83.260	0.000	0.000	0.000	0.000	0.000	0.000
353	A	431	ILE	0	0.004	0.002	83.513	0.000	0.000	0.000	0.000	0.000	0.000
354	A	432	SER	0	0.013	-0.009	86.988	0.000	0.000	0.000	0.000	0.000	0.000
355	A	433	ASP	-1	-0.704	-0.830	87.987	0.011	0.011	0.000	0.000	0.000	0.000
356	A	434	CYS	0	-0.054	-0.004	86.898	0.000	0.000	0.000	0.000	0.000	0.000
357	A	435	ILE	0	-0.013	-0.011	89.963	0.000	0.000	0.000	0.000	0.000	0.000
358	A	436	ASP	-1	-0.749	-0.842	92.961	0.009	0.009	0.000	0.000	0.000	0.000
359	A	437	THR	0	-0.028	-0.033	91.809	0.000	0.000	0.000	0.000	0.000	0.000
360	A	438	LEU	0	-0.002	0.006	93.952	0.000	0.000	0.000	0.000	0.000	0.000
361	A	439	ALA	0	-0.012	-0.005	95.493	0.000	0.000	0.000	0.000	0.000	0.000
362	A	440	VAL	0	0.032	0.016	96.985	0.000	0.000	0.000	0.000	0.000	0.000
363	A	441	ASN	0	-0.029	-0.035	95.501	0.000	0.000	0.000	0.000	0.000	0.000
364	A	442	LEU	0	-0.010	0.010	98.737	0.000	0.000	0.000	0.000	0.000	0.000
365	A	443	GLU	-1	-0.752	-0.841	100.924	0.008	0.008	0.000	0.000	0.000	0.000
366	A	444	ARG	1	0.920	0.949	99.045	-0.010	-0.010	0.000	0.000	0.000	0.000
367	A	445	LYS	1	0.903	0.975	100.971	-0.009	-0.009	0.000	0.000	0.000	0.000
368	A	446	ALA	0	-0.011	-0.013	103.829	0.000	0.000	0.000	0.000	0.000	0.000
369	A	447	GLN	0	-0.051	-0.040	106.598	0.000	0.000	0.000	0.000	0.000	0.000
370	A	448	ILE	0	0.028	0.023	104.158	0.000	0.000	0.000	0.000	0.000	0.000
371	A	449	ALA	0	-0.039	-0.012	107.629	0.000	0.000	0.000	0.000	0.000	0.000
372	A	450	LEU	0	-0.072	-0.042	109.375	0.000	0.000	0.000	0.000	0.000	0.000
373	A	451	MET	0	-0.130	-0.046	111.546	0.000	0.000	0.000	0.000	0.000	0.000
374	A	452	PRO	0	0.038	0.023	110.891	0.000	0.000	0.000	0.000	0.000	0.000
375	A	453	ASN	0	-0.018	-0.018	111.166	0.000	0.000	0.000	0.000	0.000	0.000
376	A	454	GLN	0	-0.041	-0.004	112.288	0.000	0.000	0.000	0.000	0.000	0.000
377	A	455	GLU	-1	-0.923	-0.947	106.435	0.009	0.009	0.000	0.000	0.000	0.000
378	A	456	PRO	0	-0.045	-0.038	105.217	0.000	0.000	0.000	0.000	0.000	0.000
379	A	457	ASP	-1	-0.827	-0.899	106.513	0.008	0.008	0.000	0.000	0.000	0.000
380	A	458	VAL	0	-0.017	-0.006	101.501	0.000	0.000	0.000	0.000	0.000	0.000
381	A	459	ALA	0	-0.039	-0.035	101.825	0.000	0.000	0.000	0.000	0.000	0.000
382	A	460	ASN	0	-0.019	-0.035	103.939	0.000	0.000	0.000	0.000	0.000	0.000
383	A	461	PRO	0	-0.020	-0.022	106.597	0.000	0.000	0.000	0.000	0.000	0.000
384	A	462	ASN	0	-0.005	-0.005	109.721	0.000	0.000	0.000	0.000	0.000	0.000
385	A	463	SER	0	0.026	0.039	110.747	0.000	0.000	0.000	0.000	0.000	0.000
386	A	464	SER	0	0.056	0.031	112.718	0.000	0.000	0.000	0.000	0.000	0.000
387	A	465	LYS	1	0.967	0.975	113.754	-0.008	-0.008	0.000	0.000	0.000	0.000
388	A	466	ASN	0	0.089	0.050	109.989	0.000	0.000	0.000	0.000	0.000	0.000
389	A	467	LYS	1	0.884	0.921	113.640	-0.007	-0.007	0.000	0.000	0.000	0.000
390	A	468	HIS	0	0.038	0.018	112.844	0.000	0.000	0.000	0.000	0.000	0.000
391	A	469	LYS	1	0.874	0.938	111.456	-0.007	-0.007	0.000	0.000	0.000	0.000
392	A	470	GLN	0	0.084	0.048	111.330	0.000	0.000	0.000	0.000	0.000	0.000
393	A	471	ARG	1	0.917	0.936	110.771	-0.007	-0.007	0.000	0.000	0.000	0.000
394	A	472	ILE	0	-0.008	-0.002	106.936	0.000	0.000	0.000	0.000	0.000	0.000
395	A	473	GLY	0	0.038	0.005	107.229	0.000	0.000	0.000	0.000	0.000	0.000
396	A	474	PHE	0	0.028	-0.003	107.023	0.000	0.000	0.000	0.000	0.000	0.000
397	A	475	PHE	0	-0.026	-0.010	103.326	0.000	0.000	0.000	0.000	0.000	0.000
398	A	476	ILE	0	-0.010	0.008	101.557	0.000	0.000	0.000	0.000	0.000	0.000
399	A	477	LEU	0	0.036	0.007	102.236	0.000	0.000	0.000	0.000	0.000	0.000
400	A	478	MET	0	-0.016	0.003	102.946	0.000	0.000	0.000	0.000	0.000	0.000
401	A	479	ASN	0	-0.025	0.005	99.457	0.000	0.000	0.000	0.000	0.000	0.000
402	A	480	LEU	0	0.031	-0.001	97.669	0.000	0.000	0.000	0.000	0.000	0.000
403	A	481	THR	0	0.005	0.018	98.422	0.000	0.000	0.000	0.000	0.000	0.000
404	A	482	LEU	0	-0.014	-0.001	95.683	0.000	0.000	0.000	0.000	0.000	0.000
405	A	483	VAL	0	-0.028	-0.030	93.562	0.000	0.000	0.000	0.000	0.000	0.000
406	A	484	GLU	-1	-0.822	-0.905	93.764	0.007	0.007	0.000	0.000	0.000	0.000
407	A	485	GLN	0	-0.027	-0.014	94.528	0.000	0.000	0.000	0.000	0.000	0.000
408	A	486	ILE	0	0.020	-0.002	90.010	0.000	0.000	0.000	0.000	0.000	0.000
409	A	487	VAL	0	0.001	0.028	89.732	0.000	0.000	0.000	0.000	0.000	0.000
410	A	488	GLU	-1	-0.919	-0.966	89.594	0.006	0.006	0.000	0.000	0.000	0.000
411	A	489	LYS	1	0.803	0.913	90.168	-0.007	-0.007	0.000	0.000	0.000	0.000
412	A	490	SER	0	-0.055	-0.044	85.739	0.000	0.000	0.000	0.000	0.000	0.000
413	A	491	GLU	-1	-0.854	-0.934	80.540	0.009	0.009	0.000	0.000	0.000	0.000
414	A	492	LEU	0	0.006	-0.011	83.933	0.000	0.000	0.000	0.000	0.000	0.000
415	A	493	ASN	0	0.005	0.000	86.102	0.000	0.000	0.000	0.000	0.000	0.000
416	A	494	LEU	0	-0.009	-0.001	82.748	0.000	0.000	0.000	0.000	0.000	0.000
417	A	495	MET	0	-0.078	-0.029	79.895	0.000	0.000	0.000	0.000	0.000	0.000
418	A	496	LEU	0	-0.014	0.009	84.051	0.000	0.000	0.000	0.000	0.000	0.000
419	A	497	ALA	0	-0.025	-0.003	85.566	0.000	0.000	0.000	0.000	0.000	0.000
420	A	498	GLY	0	0.012	0.007	87.286	0.000	0.000	0.000	0.000	0.000	0.000
421	A	499	GLU	-1	-0.797	-0.914	88.333	0.009	0.009	0.000	0.000	0.000	0.000
422	A	500	GLY	0	0.042	0.034	89.139	0.000	0.000	0.000	0.000	0.000	0.000
423	A	501	HIS	0	0.003	0.000	89.925	0.000	0.000	0.000	0.000	0.000	0.000
424	A	502	SER	0	-0.062	-0.040	93.088	0.000	0.000	0.000	0.000	0.000	0.000
425	A	503	ARG	1	0.831	0.892	89.624	-0.010	-0.010	0.000	0.000	0.000	0.000
426	A	504	LEU	0	0.035	0.024	94.082	0.000	0.000	0.000	0.000	0.000	0.000
427	A	505	GLU	-1	-0.887	-0.957	96.000	0.007	0.007	0.000	0.000	0.000	0.000
428	A	506	ARG	1	0.840	0.930	94.467	-0.008	-0.008	0.000	0.000	0.000	0.000
429	A	507	LEU	0	0.002	-0.002	96.615	0.000	0.000	0.000	0.000	0.000	0.000
430	A	508	LYS	1	0.833	0.912	99.480	-0.007	-0.007	0.000	0.000	0.000	0.000
431	A	509	LYS	1	0.980	0.983	101.779	-0.007	-0.007	0.000	0.000	0.000	0.000
432	A	510	ARG	1	0.938	0.992	99.100	-0.008	-0.008	0.000	0.000	0.000	0.000
433	A	511	TYR	0	0.010	-0.025	101.285	0.000	0.000	0.000	0.000	0.000	0.000
434	A	512	ILE	0	0.016	0.023	105.147	0.000	0.000	0.000	0.000	0.000	0.000
435	A	513	SER	0	-0.002	-0.015	107.782	0.000	0.000	0.000	0.000	0.000	0.000
436	A	514	TYR	0	-0.096	-0.065	106.578	0.000	0.000	0.000	0.000	0.000	0.000
437	A	515	MET	0	-0.083	-0.017	109.134	0.000	0.000	0.000	0.000	0.000	0.000
438	A	516	VAL	0	-0.007	0.001	112.251	0.000	0.000	0.000	0.000	0.000	0.000
439	A	517	SER	0	-0.046	-0.027	113.206	0.000	0.000	0.000	0.000	0.000	0.000
440	A	518	ASP	-1	-0.825	-0.908	115.069	0.006	0.006	0.000	0.000	0.000	0.000
441	A	519	TRP	0	-0.008	-0.020	116.921	0.000	0.000	0.000	0.000	0.000	0.000
442	A	520	ARG	1	0.896	0.949	111.773	-0.006	-0.006	0.000	0.000	0.000	0.000
443	A	521	ASP	-1	-0.874	-0.922	119.024	0.006	0.006	0.000	0.000	0.000	0.000
444	A	522	LEU	0	-0.079	-0.017	121.176	0.000	0.000	0.000	0.000	0.000	0.000
445	A	523	THR	0	-0.036	-0.042	121.563	0.000	0.000	0.000	0.000	0.000	0.000
446	A	524	ALA	0	0.065	0.033	121.736	0.000	0.000	0.000	0.000	0.000	0.000
447	A	525	ASN	0	0.031	0.014	123.810	0.000	0.000	0.000	0.000	0.000	0.000
448	A	526	LEU	0	-0.051	-0.016	126.754	0.000	0.000	0.000	0.000	0.000	0.000
449	A	527	MET	0	0.011	-0.006	123.989	0.000	0.000	0.000	0.000	0.000	0.000
450	A	528	ASP	-1	-0.852	-0.921	126.367	0.005	0.005	0.000	0.000	0.000	0.000
451	A	529	SER	0	-0.115	-0.068	128.920	0.000	0.000	0.000	0.000	0.000	0.000
452	A	530	VAL	0	-0.009	-0.023	131.346	0.000	0.000	0.000	0.000	0.000	0.000
453	A	531	PHE	0	0.017	0.004	127.253	0.000	0.000	0.000	0.000	0.000	0.000
454	A	532	ILE	0	-0.026	0.002	132.111	0.000	0.000	0.000	0.000	0.000	0.000
455	A	533	ASP	-1	-0.967	-0.993	134.071	0.004	0.004	0.000	0.000	0.000	0.000
456	A	534	SER	0	-0.078	-0.034	134.908	0.000	0.000	0.000	0.000	0.000	0.000
457	A	535	SER	0	0.048	0.019	135.876	0.000	0.000	0.000	0.000	0.000	0.000
458	A	536	GLY	0	0.018	0.022	137.855	0.000	0.000	0.000	0.000	0.000	0.000
459	A	537	LYS	1	0.921	0.957	141.214	-0.004	-0.004	0.000	0.000	0.000	0.000
460	A	538	LYS	1	0.913	0.955	138.988	-0.004	-0.004	0.000	0.000	0.000	0.000
461	A	539	SER	0	0.066	0.027	141.574	0.000	0.000	0.000	0.000	0.000	0.000
462	A	540	LYS	1	0.950	0.962	143.313	-0.004	-0.004	0.000	0.000	0.000	0.000
463	A	541	ASP	-1	-0.851	-0.903	143.815	0.004	0.004	0.000	0.000	0.000	0.000
464	A	542	LYS	1	0.983	0.963	143.914	-0.003	-0.003	0.000	0.000	0.000	0.000
465	A	543	GLU	-1	-0.828	-0.898	143.779	0.004	0.004	0.000	0.000	0.000	0.000
466	A	544	GLN	0	0.061	0.042	139.766	0.000	0.000	0.000	0.000	0.000	0.000
467	A	545	ILE	0	-0.036	-0.018	139.278	0.000	0.000	0.000	0.000	0.000	0.000
468	A	546	LYS	1	0.796	0.871	138.790	-0.004	-0.004	0.000	0.000	0.000	0.000
469	A	547	GLU	-1	-0.816	-0.872	137.461	0.004	0.004	0.000	0.000	0.000	0.000
470	A	548	LYS	1	0.837	0.934	134.980	-0.004	-0.004	0.000	0.000	0.000	0.000
471	A	549	PHE	0	-0.015	-0.016	134.094	0.000	0.000	0.000	0.000	0.000	0.000
472	A	550	ARG	1	0.865	0.933	134.227	-0.004	-0.004	0.000	0.000	0.000	0.000
473	A	551	LYS	1	1.001	0.990	132.206	-0.005	-0.005	0.000	0.000	0.000	0.000
474	A	552	PHE	0	0.015	0.018	126.830	0.000	0.000	0.000	0.000	0.000	0.000
475	A	553	ASN	0	-0.008	-0.023	129.658	0.000	0.000	0.000	0.000	0.000	0.000
476	A	554	GLU	-1	-0.901	-0.948	130.426	0.005	0.005	0.000	0.000	0.000	0.000
477	A	555	GLY	0	0.018	0.013	127.285	0.000	0.000	0.000	0.000	0.000	0.000
478	A	556	PHE	0	-0.004	-0.020	124.931	0.000	0.000	0.000	0.000	0.000	0.000
479	A	557	GLU	-1	-0.806	-0.882	125.623	0.004	0.004	0.000	0.000	0.000	0.000
480	A	558	ASP	-1	-0.892	-0.934	124.457	0.005	0.005	0.000	0.000	0.000	0.000
481	A	559	LEU	0	0.058	0.020	119.504	0.000	0.000	0.000	0.000	0.000	0.000
482	A	560	VAL	0	-0.047	0.000	121.412	0.000	0.000	0.000	0.000	0.000	0.000
483	A	561	SER	0	-0.072	-0.037	122.058	0.000	0.000	0.000	0.000	0.000	0.000
484	A	562	LYS	1	0.969	0.981	119.412	-0.006	-0.006	0.000	0.000	0.000	0.000
485	A	563	THR	0	0.018	-0.012	116.716	0.000	0.000	0.000	0.000	0.000	0.000
486	A	564	LYS	1	0.898	0.958	117.073	-0.005	-0.005	0.000	0.000	0.000	0.000
487	A	565	GLN	0	-0.074	-0.037	117.105	0.000	0.000	0.000	0.000	0.000	0.000
488	A	566	TYR	0	-0.025	0.000	112.459	0.000	0.000	0.000	0.000	0.000	0.000
489	A	567	LYS	1	0.922	0.968	112.719	-0.005	-0.005	0.000	0.000	0.000	0.000
490	A	568	LEU	0	0.039	0.021	107.355	0.000	0.000	0.000	0.000	0.000	0.000
491	A	569	SER	0	-0.009	-0.019	105.625	0.000	0.000	0.000	0.000	0.000	0.000
492	A	570	ASP	-1	-0.788	-0.866	102.376	0.006	0.006	0.000	0.000	0.000	0.000
493	A	571	PRO	0	0.027	0.002	104.586	0.000	0.000	0.000	0.000	0.000	0.000
494	A	572	SER	0	0.017	-0.008	103.851	0.000	0.000	0.000	0.000	0.000	0.000
495	A	573	LEU	0	0.047	0.013	103.748	0.000	0.000	0.000	0.000	0.000	0.000
496	A	574	LYS	1	0.897	0.956	107.097	-0.005	-0.005	0.000	0.000	0.000	0.000
497	A	575	VAL	0	-0.005	0.008	109.196	0.000	0.000	0.000	0.000	0.000	0.000
498	A	576	THR	0	0.015	0.006	107.524	0.000	0.000	0.000	0.000	0.000	0.000
499	A	577	LEU	0	0.010	-0.006	109.526	0.000	0.000	0.000	0.000	0.000	0.000
500	A	578	LYS	1	0.936	0.968	112.374	-0.004	-0.004	0.000	0.000	0.000	0.000
501	A	579	SER	0	-0.035	-0.022	112.691	0.000	0.000	0.000	0.000	0.000	0.000
502	A	580	GLU	-1	-0.913	-0.963	111.401	0.005	0.005	0.000	0.000	0.000	0.000
503	A	581	ILE	0	-0.027	0.004	114.647	0.000	0.000	0.000	0.000	0.000	0.000
504	A	582	ILE	0	-0.027	-0.021	117.630	0.000	0.000	0.000	0.000	0.000	0.000
505	A	583	SER	0	0.005	-0.008	116.415	0.000	0.000	0.000	0.000	0.000	0.000
506	A	584	LEU	0	-0.036	-0.002	117.125	0.000	0.000	0.000	0.000	0.000	0.000
507	A	585	VAL	0	-0.007	-0.009	119.785	0.000	0.000	0.000	0.000	0.000	0.000
508	A	586	MET	0	-0.034	-0.007	122.791	0.000	0.000	0.000	0.000	0.000	0.000
509	A	587	PRO	0	0.057	0.037	121.576	0.000	0.000	0.000	0.000	0.000	0.000
510	A	588	MET	0	-0.045	-0.005	123.890	0.000	0.000	0.000	0.000	0.000	0.000
511	A	589	TYR	0	0.021	-0.025	126.427	0.000	0.000	0.000	0.000	0.000	0.000
512	A	590	GLU	-1	-0.912	-0.951	127.270	0.004	0.004	0.000	0.000	0.000	0.000
513	A	591	ARG	1	0.943	0.968	123.815	-0.004	-0.004	0.000	0.000	0.000	0.000
514	A	592	PHE	0	-0.040	-0.014	130.666	0.000	0.000	0.000	0.000	0.000	0.000
515	A	593	TYR	0	0.044	0.010	132.474	0.000	0.000	0.000	0.000	0.000	0.000
516	A	594	SER	0	-0.034	-0.021	133.858	0.000	0.000	0.000	0.000	0.000	0.000
517	A	595	ARG	1	0.938	0.996	130.973	-0.004	-0.004	0.000	0.000	0.000	0.000
518	A	596	TYR	0	-0.007	-0.018	135.085	0.000	0.000	0.000	0.000	0.000	0.000
519	A	597	LYS	1	0.939	0.977	137.918	-0.003	-0.003	0.000	0.000	0.000	0.000
520	A	598	ASP	-1	-0.901	-0.945	139.968	0.003	0.003	0.000	0.000	0.000	0.000
521	A	599	SER	0	-0.043	-0.012	141.757	0.000	0.000	0.000	0.000	0.000	0.000
522	A	600	PHE	0	-0.051	-0.040	141.118	0.000	0.000	0.000	0.000	0.000	0.000
523	A	601	LYS	1	0.983	1.000	146.007	-0.003	-0.003	0.000	0.000	0.000	0.000
524	A	602	ASN	0	-0.013	-0.022	146.278	0.000	0.000	0.000	0.000	0.000	0.000
525	A	603	PRO	0	0.077	0.035	141.213	0.000	0.000	0.000	0.000	0.000	0.000
526	A	604	ARG	1	1.006	0.994	141.136	-0.003	-0.003	0.000	0.000	0.000	0.000
527	A	605	LYS	1	0.928	0.968	142.142	-0.003	-0.003	0.000	0.000	0.000	0.000
528	A	606	HIS	0	-0.041	-0.020	142.631	0.000	0.000	0.000	0.000	0.000	0.000
529	A	607	ILE	0	-0.053	-0.007	136.695	0.000	0.000	0.000	0.000	0.000	0.000
530	A	608	LYS	1	0.852	0.930	133.820	-0.004	-0.004	0.000	0.000	0.000	0.000
531	A	609	TYR	0	0.009	-0.014	131.527	0.000	0.000	0.000	0.000	0.000	0.000
532	A	610	THR	0	-0.019	0.016	134.453	0.000	0.000	0.000	0.000	0.000	0.000
533	A	611	PRO	0	0.055	0.002	130.103	0.000	0.000	0.000	0.000	0.000	0.000
534	A	612	ASP	-1	-0.833	-0.899	129.542	0.004	0.004	0.000	0.000	0.000	0.000
535	A	613	GLU	-1	-0.906	-0.957	129.918	0.004	0.004	0.000	0.000	0.000	0.000
536	A	614	LEU	0	-0.011	-0.010	127.274	0.000	0.000	0.000	0.000	0.000	0.000
537	A	615	THR	0	0.025	0.000	124.750	0.000	0.000	0.000	0.000	0.000	0.000
538	A	616	THR	0	-0.045	-0.021	125.111	0.000	0.000	0.000	0.000	0.000	0.000
539	A	617	VAL	0	-0.011	0.005	125.486	0.000	0.000	0.000	0.000	0.000	0.000
540	A	618	LEU	0	0.030	0.008	121.649	0.000	0.000	0.000	0.000	0.000	0.000
541	A	619	ASN	0	0.015	0.000	121.081	0.000	0.000	0.000	0.000	0.000	0.000
542	A	620	GLN	0	-0.069	-0.043	120.684	0.000	0.000	0.000	0.000	0.000	0.000
543	A	621	LEU	0	-0.051	-0.012	119.220	0.000	0.000	0.000	0.000	0.000	0.000
544	A	622	VAL	0	-0.018	0.008	116.644	0.000	0.000	0.000	0.000	0.000	0.000
545	A	623	ARG	1	0.881	0.956	115.241	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:67:THR)