FMO DATABASE

FMODB ID: 5J8ZZ

Calculation Name: 2UZX-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2UZX

Chain ID: B

ChEMBL ID:

UniProt ID: P0DQD2

Base Structure: X-ray

Registration Date: 2023-09-23

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	560
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11738342.701654
FMO2-HF: Nuclear repulsion	11509882.748602
FMO2-HF: Total energy	-228459.953052
FMO2-MP2: Total energy	-229115.358217

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(B:42:GLN)

Summations of interaction energy for fragment #1(B:42:GLN)

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.
2.987	5.861	-0.019	-1.312	-1.542	0.003

Interaction energy analysis for fragmet #1(B:42:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.039 / q_NPA : -0.029

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	B	44	PRO	0	0.047	0.019	3.786	2.088	4.431	-0.023	-1.245	-1.075	0.003
4	B	45	ASN	0	-0.059	-0.030	4.368	-2.335	-2.104	-0.001	-0.008	-0.221	0.000
5	B	46	PHE	0	0.099	0.060	7.621	-0.056	-0.056	0.000	0.000	0.000	0.000
6	B	47	THR	0	-0.022	-0.021	10.473	-0.124	-0.124	0.000	0.000	0.000	0.000
7	B	48	ALA	0	0.005	0.018	12.743	-0.096	-0.096	0.000	0.000	0.000	0.000
8	B	49	GLU	-1	-0.926	-0.972	16.550	0.691	0.691	0.000	0.000	0.000	0.000
9	B	50	THR	0	-0.090	-0.083	19.521	-0.051	-0.051	0.000	0.000	0.000	0.000
10	B	51	PRO	0	-0.047	-0.035	18.459	0.074	0.074	0.000	0.000	0.000	0.000
11	B	52	ILE	0	0.019	0.022	15.546	-0.029	-0.029	0.000	0.000	0.000	0.000
12	B	53	GLN	0	-0.025	-0.026	18.881	-0.024	-0.024	0.000	0.000	0.000	0.000
13	B	54	ASN	0	-0.033	-0.011	21.574	-0.053	-0.053	0.000	0.000	0.000	0.000
14	B	55	VAL	0	0.027	0.010	16.856	0.075	0.075	0.000	0.000	0.000	0.000
15	B	56	ILE	0	-0.002	0.016	20.233	-0.059	-0.059	0.000	0.000	0.000	0.000
16	B	57	LEU	0	-0.020	-0.011	18.654	0.077	0.077	0.000	0.000	0.000	0.000
17	B	58	HIS	0	0.005	-0.005	21.752	-0.053	-0.053	0.000	0.000	0.000	0.000
18	B	59	GLU	-1	-0.892	-0.943	24.326	0.338	0.338	0.000	0.000	0.000	0.000
19	B	60	HIS	0	-0.047	-0.019	20.617	-0.017	-0.017	0.000	0.000	0.000	0.000
20	B	61	HIS	0	0.034	0.052	20.037	0.124	0.124	0.000	0.000	0.000	0.000
21	B	62	ILE	0	-0.062	-0.029	16.034	-0.027	-0.027	0.000	0.000	0.000	0.000
22	B	63	PHE	0	0.035	0.012	19.358	0.022	0.022	0.000	0.000	0.000	0.000
23	B	64	LEU	0	-0.056	-0.033	16.084	0.012	0.012	0.000	0.000	0.000	0.000
24	B	65	GLY	0	0.034	0.014	20.430	-0.034	-0.034	0.000	0.000	0.000	0.000
25	B	66	ALA	0	-0.010	-0.008	20.326	0.007	0.007	0.000	0.000	0.000	0.000
26	B	67	THR	0	0.027	0.004	22.244	-0.037	-0.037	0.000	0.000	0.000	0.000
27	B	68	ASN	0	-0.007	0.021	24.472	0.015	0.015	0.000	0.000	0.000	0.000
28	B	69	TYR	0	0.009	0.003	22.962	-0.023	-0.023	0.000	0.000	0.000	0.000
29	B	70	ILE	0	0.000	0.018	23.580	-0.001	-0.001	0.000	0.000	0.000	0.000
30	B	71	TYR	0	-0.006	-0.012	19.055	0.025	0.025	0.000	0.000	0.000	0.000
31	B	72	VAL	0	0.061	0.036	20.910	-0.016	-0.016	0.000	0.000	0.000	0.000
32	B	73	LEU	0	-0.044	-0.020	13.917	0.043	0.043	0.000	0.000	0.000	0.000
33	B	74	ASN	0	0.071	0.035	16.372	-0.145	-0.145	0.000	0.000	0.000	0.000
34	B	75	GLU	-1	-0.805	-0.892	15.373	0.742	0.742	0.000	0.000	0.000	0.000
35	B	76	GLU	-1	-0.992	-0.988	14.211	0.820	0.820	0.000	0.000	0.000	0.000
36	B	77	ASP	-1	-0.880	-0.966	11.133	1.441	1.441	0.000	0.000	0.000	0.000
37	B	78	LEU	0	-0.121	-0.052	9.679	0.402	0.402	0.000	0.000	0.000	0.000
38	B	79	GLN	0	0.041	0.030	12.775	0.256	0.256	0.000	0.000	0.000	0.000
39	B	80	LYS	1	0.842	0.916	14.511	-1.051	-1.051	0.000	0.000	0.000	0.000
40	B	81	VAL	0	-0.023	-0.009	17.275	-0.029	-0.029	0.000	0.000	0.000	0.000
41	B	82	ALA	0	0.026	0.022	20.623	-0.062	-0.062	0.000	0.000	0.000	0.000
42	B	83	GLU	-1	-0.934	-0.981	21.905	0.750	0.750	0.000	0.000	0.000	0.000
43	B	84	TYR	0	0.049	0.026	24.024	-0.047	-0.047	0.000	0.000	0.000	0.000
44	B	85	LYS	1	0.954	0.991	26.615	-0.401	-0.401	0.000	0.000	0.000	0.000
45	B	86	THR	0	0.007	0.006	27.979	-0.022	-0.022	0.000	0.000	0.000	0.000
46	B	87	GLY	0	-0.023	-0.027	28.925	-0.026	-0.026	0.000	0.000	0.000	0.000
47	B	88	PRO	0	0.005	0.001	30.028	-0.003	-0.003	0.000	0.000	0.000	0.000
48	B	89	VAL	0	0.016	0.026	32.044	-0.011	-0.011	0.000	0.000	0.000	0.000
49	B	90	LEU	0	-0.017	-0.020	35.286	-0.006	-0.006	0.000	0.000	0.000	0.000
50	B	91	GLU	-1	-0.822	-0.914	38.501	0.186	0.186	0.000	0.000	0.000	0.000
51	B	111	VAL	0	-0.018	-0.016	39.648	-0.004	-0.004	0.000	0.000	0.000	0.000
52	B	112	TRP	0	-0.093	-0.071	35.172	-0.003	-0.003	0.000	0.000	0.000	0.000
53	B	113	LYS	1	0.880	0.973	34.173	-0.209	-0.209	0.000	0.000	0.000	0.000
54	B	114	ASP	-1	-0.878	-0.943	28.651	0.328	0.328	0.000	0.000	0.000	0.000
55	B	115	ASN	0	-0.025	-0.034	29.573	-0.028	-0.028	0.000	0.000	0.000	0.000
56	B	116	ILE	0	-0.041	-0.016	25.737	0.034	0.034	0.000	0.000	0.000	0.000
57	B	117	ASN	0	0.026	0.006	24.811	-0.018	-0.018	0.000	0.000	0.000	0.000
58	B	118	MET	0	-0.032	-0.015	26.395	0.000	0.000	0.000	0.000	0.000	0.000
59	B	119	ALA	0	-0.019	-0.013	27.762	-0.019	-0.019	0.000	0.000	0.000	0.000
60	B	120	LEU	0	-0.001	0.001	23.763	0.021	0.021	0.000	0.000	0.000	0.000
61	B	121	VAL	0	0.015	0.014	27.655	-0.013	-0.013	0.000	0.000	0.000	0.000
62	B	122	VAL	0	0.014	0.011	27.309	0.003	0.003	0.000	0.000	0.000	0.000
63	B	123	ASP	-1	-0.930	-0.982	30.296	0.184	0.184	0.000	0.000	0.000	0.000
64	B	124	THR	0	0.021	0.018	32.079	0.007	0.007	0.000	0.000	0.000	0.000
65	B	125	TYR	0	-0.091	-0.022	34.958	-0.014	-0.014	0.000	0.000	0.000	0.000
66	B	126	TYR	0	-0.052	-0.035	38.258	-0.008	-0.008	0.000	0.000	0.000	0.000
67	B	127	ASP	-1	-0.836	-0.934	37.814	0.199	0.199	0.000	0.000	0.000	0.000
68	B	128	ASP	-1	-0.905	-0.955	32.537	0.255	0.255	0.000	0.000	0.000	0.000
69	B	129	GLN	0	-0.001	0.004	32.581	0.006	0.006	0.000	0.000	0.000	0.000
70	B	130	LEU	0	-0.013	-0.019	26.815	0.001	0.001	0.000	0.000	0.000	0.000
71	B	131	ILE	0	-0.023	-0.009	30.769	-0.003	-0.003	0.000	0.000	0.000	0.000
72	B	132	SER	0	-0.011	-0.007	29.119	0.020	0.020	0.000	0.000	0.000	0.000
73	B	133	CYS	0	-0.020	-0.013	30.506	-0.004	-0.004	0.000	0.000	0.000	0.000
74	B	134	GLY	0	0.055	0.035	30.370	0.020	0.020	0.000	0.000	0.000	0.000
75	B	135	SER	0	-0.007	-0.010	30.311	-0.025	-0.025	0.000	0.000	0.000	0.000
76	B	136	VAL	0	-0.031	-0.011	32.735	-0.012	-0.012	0.000	0.000	0.000	0.000
77	B	137	ASN	0	0.000	0.006	35.231	-0.005	-0.005	0.000	0.000	0.000	0.000
78	B	138	ARG	1	0.501	0.653	38.358	-0.131	-0.131	0.000	0.000	0.000	0.000
79	B	139	GLY	0	0.036	0.012	35.256	-0.005	-0.005	0.000	0.000	0.000	0.000
80	B	140	THR	0	0.015	0.018	36.298	0.002	0.002	0.000	0.000	0.000	0.000
81	B	142	GLN	0	0.021	-0.006	32.219	0.011	0.011	0.000	0.000	0.000	0.000
82	B	143	ARG	1	0.920	0.971	33.729	-0.196	-0.196	0.000	0.000	0.000	0.000
83	B	144	HIS	0	0.031	0.028	30.630	0.011	0.011	0.000	0.000	0.000	0.000
84	B	145	VAL	0	0.046	0.031	32.427	0.005	0.005	0.000	0.000	0.000	0.000
85	B	146	PHE	0	-0.018	-0.009	28.523	0.018	0.018	0.000	0.000	0.000	0.000
86	B	147	PRO	0	0.019	0.010	31.560	-0.022	-0.022	0.000	0.000	0.000	0.000
87	B	148	HIS	0	-0.010	-0.002	33.881	0.015	0.015	0.000	0.000	0.000	0.000
88	B	149	ASN	0	-0.028	-0.019	30.389	-0.004	-0.004	0.000	0.000	0.000	0.000
89	B	150	HIS	0	0.039	0.011	28.226	0.051	0.051	0.000	0.000	0.000	0.000
90	B	151	THR	0	-0.003	-0.036	23.671	0.003	0.003	0.000	0.000	0.000	0.000
91	B	152	ALA	0	0.001	-0.012	25.033	0.039	0.039	0.000	0.000	0.000	0.000
92	B	153	ASP	-1	-0.938	-0.971	26.204	0.386	0.386	0.000	0.000	0.000	0.000
93	B	154	ILE	0	-0.071	-0.014	25.683	-0.035	-0.035	0.000	0.000	0.000	0.000
94	B	155	GLN	0	-0.040	-0.052	26.005	0.032	0.032	0.000	0.000	0.000	0.000
95	B	156	SER	0	0.037	0.030	29.823	0.008	0.008	0.000	0.000	0.000	0.000
96	B	157	GLU	-1	-0.889	-0.929	32.501	0.224	0.224	0.000	0.000	0.000	0.000
97	B	158	VAL	0	-0.033	-0.011	32.215	-0.002	-0.002	0.000	0.000	0.000	0.000
98	B	159	HIS	0	-0.069	-0.032	35.359	-0.018	-0.018	0.000	0.000	0.000	0.000
99	B	160	CYS	0	-0.066	-0.064	37.108	0.011	0.011	0.000	0.000	0.000	0.000
100	B	161	ILE	0	-0.035	0.017	37.832	-0.007	-0.007	0.000	0.000	0.000	0.000
101	B	162	PHE	0	-0.018	-0.024	40.988	0.000	0.000	0.000	0.000	0.000	0.000
102	B	163	SER	0	0.056	0.089	43.683	-0.002	-0.002	0.000	0.000	0.000	0.000
103	B	164	PRO	0	-0.042	-0.050	47.491	0.002	0.002	0.000	0.000	0.000	0.000
104	B	165	GLN	0	-0.079	-0.049	49.441	0.000	0.000	0.000	0.000	0.000	0.000
105	B	166	ILE	0	-0.017	-0.014	52.581	0.000	0.000	0.000	0.000	0.000	0.000
106	B	167	GLU	-1	-0.925	-0.975	49.408	0.102	0.102	0.000	0.000	0.000	0.000
107	B	168	GLU	-1	-0.827	-0.929	51.761	0.098	0.098	0.000	0.000	0.000	0.000
108	B	169	PRO	0	-0.006	0.025	51.017	-0.002	-0.002	0.000	0.000	0.000	0.000
109	B	170	SER	0	-0.070	-0.030	52.026	-0.002	-0.002	0.000	0.000	0.000	0.000
110	B	171	GLN	0	-0.039	-0.059	48.410	0.002	0.002	0.000	0.000	0.000	0.000
111	B	172	CYS	0	-0.015	-0.020	40.325	0.015	0.015	0.000	0.000	0.000	0.000
112	B	173	PRO	0	0.033	0.015	44.038	0.004	0.004	0.000	0.000	0.000	0.000
113	B	174	ASP	-1	-0.822	-0.926	41.862	0.155	0.155	0.000	0.000	0.000	0.000
114	B	176	VAL	0	-0.023	-0.023	36.379	-0.009	-0.009	0.000	0.000	0.000	0.000
115	B	177	VAL	0	-0.020	-0.009	32.295	-0.006	-0.006	0.000	0.000	0.000	0.000
116	B	178	SER	0	0.039	0.021	35.253	0.002	0.002	0.000	0.000	0.000	0.000
117	B	179	ALA	0	-0.011	-0.018	32.696	0.012	0.012	0.000	0.000	0.000	0.000
118	B	180	LEU	0	-0.066	-0.023	32.322	0.004	0.004	0.000	0.000	0.000	0.000
119	B	181	GLY	0	-0.030	-0.014	30.445	-0.007	-0.007	0.000	0.000	0.000	0.000
120	B	182	ALA	0	0.008	-0.004	30.452	-0.017	-0.017	0.000	0.000	0.000	0.000
121	B	183	LYS	1	0.872	0.948	25.794	-0.200	-0.200	0.000	0.000	0.000	0.000
122	B	184	VAL	0	0.037	0.010	30.493	-0.016	-0.016	0.000	0.000	0.000	0.000
123	B	185	LEU	0	-0.026	0.006	31.111	0.011	0.011	0.000	0.000	0.000	0.000
124	B	186	SER	0	0.029	-0.008	33.015	-0.003	-0.003	0.000	0.000	0.000	0.000
125	B	187	SER	0	0.000	0.009	34.429	0.001	0.001	0.000	0.000	0.000	0.000
126	B	188	VAL	0	0.022	0.006	37.140	-0.007	-0.007	0.000	0.000	0.000	0.000
127	B	189	LYS	1	0.852	0.944	39.501	-0.106	-0.106	0.000	0.000	0.000	0.000
128	B	190	ASP	-1	-0.938	-0.971	42.707	0.088	0.088	0.000	0.000	0.000	0.000
129	B	191	ARG	1	0.975	0.973	44.839	-0.097	-0.097	0.000	0.000	0.000	0.000
130	B	192	PHE	0	-0.034	-0.007	43.763	0.003	0.003	0.000	0.000	0.000	0.000
131	B	193	ILE	0	0.065	0.052	37.316	-0.003	-0.003	0.000	0.000	0.000	0.000
132	B	194	ASN	0	-0.040	-0.019	39.524	-0.002	-0.002	0.000	0.000	0.000	0.000
133	B	195	PHE	0	0.059	0.021	34.759	0.006	0.006	0.000	0.000	0.000	0.000
134	B	196	PHE	0	-0.036	-0.021	36.496	-0.013	-0.013	0.000	0.000	0.000	0.000
135	B	197	VAL	0	0.001	-0.001	35.112	0.011	0.011	0.000	0.000	0.000	0.000
136	B	198	GLY	0	0.012	0.021	34.906	-0.013	-0.013	0.000	0.000	0.000	0.000
137	B	199	ASN	0	-0.037	-0.025	34.523	0.025	0.025	0.000	0.000	0.000	0.000
138	B	200	THR	0	0.002	-0.011	33.780	-0.015	-0.015	0.000	0.000	0.000	0.000
139	B	201	ILE	0	-0.026	-0.033	36.310	0.009	0.009	0.000	0.000	0.000	0.000
140	B	202	ASN	0	0.027	0.039	39.240	-0.003	-0.003	0.000	0.000	0.000	0.000
141	B	203	SER	0	-0.013	-0.013	41.687	0.000	0.000	0.000	0.000	0.000	0.000
142	B	204	SER	0	0.018	-0.031	43.111	0.005	0.005	0.000	0.000	0.000	0.000
143	B	205	TYR	0	0.163	0.133	45.616	-0.002	-0.002	0.000	0.000	0.000	0.000
144	B	206	PHE	0	-0.127	0.092	37.996	0.006	0.006	0.000	0.000	0.000	0.000
145	B	207	PRO	0	0.239	-0.313	44.501	-0.005	-0.005	0.000	0.000	0.000	0.000
146	B	208	ASP	-1	-0.706	-0.741	44.765	0.115	0.115	0.000	0.000	0.000	0.000
147	B	209	HIS	0	-0.081	0.010	43.515	0.002	0.002	0.000	0.000	0.000	0.000
148	B	210	PRO	0	-0.204	0.151	45.648	0.004	0.004	0.000	0.000	0.000	0.000
149	B	211	LEU	0	0.113	0.055	38.683	0.007	0.007	0.000	0.000	0.000	0.000
150	B	212	HIS	0	0.002	0.022	41.933	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	213	SER	0	-0.039	-0.005	39.606	0.006	0.006	0.000	0.000	0.000	0.000
152	B	214	ILE	0	-0.011	0.000	38.726	0.005	0.005	0.000	0.000	0.000	0.000
153	B	215	SER	0	-0.013	0.002	39.746	-0.002	-0.002	0.000	0.000	0.000	0.000
154	B	216	VAL	0	0.010	-0.002	40.238	0.005	0.005	0.000	0.000	0.000	0.000
155	B	217	ARG	1	0.896	0.986	39.485	-0.146	-0.146	0.000	0.000	0.000	0.000
156	B	218	ARG	1	0.892	0.964	41.404	-0.096	-0.096	0.000	0.000	0.000	0.000
157	B	219	LEU	0	0.016	0.016	39.008	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	220	LYS	1	0.888	0.947	42.605	-0.133	-0.133	0.000	0.000	0.000	0.000
159	B	221	GLU	-1	-0.852	-0.937	44.068	0.130	0.130	0.000	0.000	0.000	0.000
160	B	222	THR	0	-0.055	-0.032	45.375	0.002	0.002	0.000	0.000	0.000	0.000
161	B	223	LYS	1	0.805	0.898	40.645	-0.175	-0.175	0.000	0.000	0.000	0.000
162	B	224	ASP	-1	-0.869	-0.929	41.605	0.155	0.155	0.000	0.000	0.000	0.000
163	B	225	GLY	0	0.067	0.018	43.320	0.001	0.001	0.000	0.000	0.000	0.000
164	B	226	PHE	0	-0.089	-0.053	37.788	-0.003	-0.003	0.000	0.000	0.000	0.000
165	B	227	MET	0	-0.004	-0.009	43.901	-0.005	-0.005	0.000	0.000	0.000	0.000
166	B	228	PHE	0	0.033	0.028	43.492	0.001	0.001	0.000	0.000	0.000	0.000
167	B	229	LEU	0	-0.030	-0.019	47.672	-0.002	-0.002	0.000	0.000	0.000	0.000
168	B	230	THR	0	0.006	-0.006	50.330	-0.003	-0.003	0.000	0.000	0.000	0.000
169	B	231	ASP	-1	-0.862	-0.936	50.424	0.067	0.067	0.000	0.000	0.000	0.000
170	B	232	GLN	0	-0.040	-0.022	50.061	0.000	0.000	0.000	0.000	0.000	0.000
171	B	233	SER	0	-0.024	-0.010	46.581	0.002	0.002	0.000	0.000	0.000	0.000
172	B	234	TYR	0	0.036	0.006	44.776	0.008	0.008	0.000	0.000	0.000	0.000
173	B	235	ILE	0	-0.040	-0.006	43.963	-0.007	-0.007	0.000	0.000	0.000	0.000
174	B	236	ASP	-1	-0.808	-0.927	43.653	0.090	0.090	0.000	0.000	0.000	0.000
175	B	237	VAL	0	0.000	0.003	42.400	-0.005	-0.005	0.000	0.000	0.000	0.000
176	B	238	LEU	0	-0.002	0.002	45.541	0.004	0.004	0.000	0.000	0.000	0.000
177	B	239	PRO	0	-0.013	-0.040	47.895	0.001	0.001	0.000	0.000	0.000	0.000
178	B	240	GLU	-1	-0.928	-0.963	48.666	0.037	0.037	0.000	0.000	0.000	0.000
179	B	241	PHE	0	-0.066	-0.046	46.114	-0.003	-0.003	0.000	0.000	0.000	0.000
180	B	242	ARG	1	0.913	0.984	43.768	-0.070	-0.070	0.000	0.000	0.000	0.000
181	B	243	ASP	-1	-0.870	-0.956	41.924	0.071	0.071	0.000	0.000	0.000	0.000
182	B	244	SER	0	-0.037	0.009	42.090	-0.001	-0.001	0.000	0.000	0.000	0.000
183	B	245	TYR	0	0.042	0.010	40.100	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	246	PRO	0	0.046	0.037	36.888	0.003	0.003	0.000	0.000	0.000	0.000
185	B	247	ILE	0	-0.015	-0.024	35.973	-0.008	-0.008	0.000	0.000	0.000	0.000
186	B	248	LYS	1	0.943	0.992	30.666	-0.087	-0.087	0.000	0.000	0.000	0.000
187	B	249	TYR	0	0.051	0.007	32.118	-0.011	-0.011	0.000	0.000	0.000	0.000
188	B	250	VAL	0	-0.027	-0.011	26.485	0.018	0.018	0.000	0.000	0.000	0.000
189	B	251	HIS	0	0.019	-0.003	25.407	0.002	0.002	0.000	0.000	0.000	0.000
190	B	252	ALA	0	0.021	0.014	28.563	-0.016	-0.016	0.000	0.000	0.000	0.000
191	B	253	PHE	0	-0.002	0.001	29.773	0.012	0.012	0.000	0.000	0.000	0.000
192	B	254	GLU	-1	-0.823	-0.921	31.683	0.104	0.104	0.000	0.000	0.000	0.000
193	B	255	SER	0	-0.043	-0.030	33.445	-0.003	-0.003	0.000	0.000	0.000	0.000
194	B	256	ASN	0	-0.058	-0.043	35.465	-0.009	-0.009	0.000	0.000	0.000	0.000
195	B	257	ASN	0	-0.006	0.004	38.560	0.001	0.001	0.000	0.000	0.000	0.000
196	B	258	PHE	0	-0.045	-0.008	39.112	-0.002	-0.002	0.000	0.000	0.000	0.000
197	B	259	ILE	0	0.015	0.005	36.181	0.007	0.007	0.000	0.000	0.000	0.000
198	B	260	TYR	0	-0.043	-0.054	34.122	-0.012	-0.012	0.000	0.000	0.000	0.000
199	B	261	PHE	0	0.018	0.012	33.514	0.011	0.011	0.000	0.000	0.000	0.000
200	B	262	LEU	0	-0.010	0.000	29.343	-0.016	-0.016	0.000	0.000	0.000	0.000
201	B	263	THR	0	-0.024	-0.024	31.953	0.010	0.010	0.000	0.000	0.000	0.000
202	B	264	VAL	0	0.044	0.026	30.467	-0.012	-0.012	0.000	0.000	0.000	0.000
203	B	265	GLN	0	-0.025	-0.021	33.554	0.015	0.015	0.000	0.000	0.000	0.000
204	B	266	ARG	1	0.934	0.978	37.098	-0.045	-0.045	0.000	0.000	0.000	0.000
205	B	267	GLU	-1	-0.892	-0.950	39.817	-0.024	-0.024	0.000	0.000	0.000	0.000
206	B	268	THR	0	-0.036	-0.037	41.412	0.001	0.001	0.000	0.000	0.000	0.000
207	B	269	LEU	0	-0.049	-0.039	44.422	0.001	0.001	0.000	0.000	0.000	0.000
208	B	270	ASP	-1	-0.940	-0.969	46.048	0.004	0.004	0.000	0.000	0.000	0.000
209	B	271	ALA	0	0.012	0.038	43.609	-0.004	-0.004	0.000	0.000	0.000	0.000
210	B	272	GLN	0	0.025	0.004	41.988	0.007	0.007	0.000	0.000	0.000	0.000
211	B	273	THR	0	-0.015	0.007	38.177	0.000	0.000	0.000	0.000	0.000	0.000
212	B	274	PHE	0	-0.034	-0.028	35.279	0.010	0.010	0.000	0.000	0.000	0.000
213	B	275	HIS	0	0.036	0.028	36.385	-0.004	-0.004	0.000	0.000	0.000	0.000
214	B	276	THR	0	0.017	-0.006	31.643	0.007	0.007	0.000	0.000	0.000	0.000
215	B	277	ARG	1	0.716	0.880	34.235	-0.025	-0.025	0.000	0.000	0.000	0.000
216	B	278	ILE	0	-0.013	0.000	34.600	0.008	0.008	0.000	0.000	0.000	0.000
217	B	279	ILE	0	-0.009	-0.004	36.155	-0.005	-0.005	0.000	0.000	0.000	0.000
218	B	280	ARG	1	0.886	0.960	37.696	-0.025	-0.025	0.000	0.000	0.000	0.000
219	B	281	PHE	0	0.029	0.022	39.090	-0.003	-0.003	0.000	0.000	0.000	0.000
220	B	282	CYS	0	0.011	0.001	41.651	0.002	0.002	0.000	0.000	0.000	0.000
221	B	283	SER	0	-0.035	-0.014	43.016	0.000	0.000	0.000	0.000	0.000	0.000
222	B	284	ILE	0	0.070	0.030	44.905	0.000	0.000	0.000	0.000	0.000	0.000
223	B	285	ASN	0	-0.005	0.008	48.020	-0.002	-0.002	0.000	0.000	0.000	0.000
224	B	286	SER	0	0.003	-0.038	45.406	0.006	0.006	0.000	0.000	0.000	0.000
225	B	287	GLY	0	0.000	-0.055	46.860	-0.002	-0.002	0.000	0.000	0.000	0.000
226	B	288	LEU	0	0.035	-0.003	42.943	-0.001	-0.001	0.000	0.000	0.000	0.000
227	B	289	HIS	0	-0.032	0.054	45.717	0.000	0.000	0.000	0.000	0.000	0.000
228	B	290	SER	0	0.004	0.014	46.242	-0.004	-0.004	0.000	0.000	0.000	0.000
229	B	291	TYR	0	-0.026	-0.020	41.672	0.001	0.001	0.000	0.000	0.000	0.000
230	B	292	MET	0	-0.007	0.003	43.357	-0.007	-0.007	0.000	0.000	0.000	0.000
231	B	293	GLU	-1	-0.723	-0.839	40.878	0.043	0.043	0.000	0.000	0.000	0.000
232	B	294	MET	0	-0.024	-0.021	38.393	-0.008	-0.008	0.000	0.000	0.000	0.000
233	B	295	PRO	0	0.030	0.027	38.070	0.003	0.003	0.000	0.000	0.000	0.000
234	B	296	LEU	0	-0.047	-0.029	33.549	-0.004	-0.004	0.000	0.000	0.000	0.000
235	B	297	GLU	-1	-0.850	-0.940	34.209	-0.056	-0.056	0.000	0.000	0.000	0.000
236	B	298	CYS	0	-0.049	-0.014	25.935	-0.017	-0.017	0.000	0.000	0.000	0.000
237	B	299	ILE	0	0.006	0.013	32.013	-0.006	-0.006	0.000	0.000	0.000	0.000
238	B	300	LEU	0	0.039	0.011	29.472	-0.009	-0.009	0.000	0.000	0.000	0.000
239	B	301	THR	0	-0.016	-0.020	32.934	0.006	0.006	0.000	0.000	0.000	0.000
240	B	311	LYS	1	0.900	0.927	36.835	0.088	0.088	0.000	0.000	0.000	0.000
241	B	312	GLU	-1	-0.872	-0.920	33.063	-0.146	-0.146	0.000	0.000	0.000	0.000
242	B	313	VAL	0	0.009	-0.007	34.026	-0.007	-0.007	0.000	0.000	0.000	0.000
243	B	314	PHE	0	-0.051	-0.017	27.271	-0.004	-0.004	0.000	0.000	0.000	0.000
244	B	315	ASN	0	0.057	0.018	31.328	-0.003	-0.003	0.000	0.000	0.000	0.000
245	B	316	ILE	0	0.020	0.037	27.922	0.014	0.014	0.000	0.000	0.000	0.000
246	B	317	LEU	0	-0.042	-0.004	26.543	-0.012	-0.012	0.000	0.000	0.000	0.000
247	B	318	GLN	0	-0.013	-0.016	23.095	0.012	0.012	0.000	0.000	0.000	0.000
248	B	319	ALA	0	0.018	0.003	21.540	0.032	0.032	0.000	0.000	0.000	0.000
249	B	320	ALA	0	-0.003	-0.020	23.492	-0.030	-0.030	0.000	0.000	0.000	0.000
250	B	321	TYR	0	0.032	0.037	21.565	0.030	0.030	0.000	0.000	0.000	0.000
251	B	322	VAL	0	0.010	0.001	24.301	-0.029	-0.029	0.000	0.000	0.000	0.000
252	B	323	SER	0	-0.025	-0.006	24.772	0.011	0.011	0.000	0.000	0.000	0.000
253	B	324	LYS	1	0.939	0.982	26.707	-0.055	-0.055	0.000	0.000	0.000	0.000
254	B	325	PRO	0	-0.009	0.013	26.515	-0.013	-0.013	0.000	0.000	0.000	0.000
255	B	326	GLY	0	0.044	0.015	26.556	0.008	0.008	0.000	0.000	0.000	0.000
256	B	327	ALA	0	0.049	0.002	27.329	-0.001	-0.001	0.000	0.000	0.000	0.000
257	B	328	GLN	0	-0.103	-0.052	27.079	-0.008	-0.008	0.000	0.000	0.000	0.000
258	B	329	LEU	0	0.041	0.000	27.597	0.004	0.004	0.000	0.000	0.000	0.000
259	B	330	ALA	0	0.044	0.033	29.921	0.006	0.006	0.000	0.000	0.000	0.000
260	B	331	ARG	1	0.982	0.982	32.225	0.124	0.124	0.000	0.000	0.000	0.000
261	B	332	GLN	0	-0.085	-0.020	30.468	0.009	0.009	0.000	0.000	0.000	0.000
262	B	333	ILE	0	-0.068	-0.035	31.599	0.000	0.000	0.000	0.000	0.000	0.000
263	B	334	GLY	0	-0.023	0.012	35.152	0.008	0.008	0.000	0.000	0.000	0.000
264	B	335	ALA	0	-0.026	0.000	33.672	0.008	0.008	0.000	0.000	0.000	0.000
265	B	336	SER	0	-0.031	-0.031	35.484	-0.008	-0.008	0.000	0.000	0.000	0.000
266	B	337	LEU	0	0.040	0.003	30.972	0.001	0.001	0.000	0.000	0.000	0.000
267	B	338	ASN	0	-0.049	-0.012	31.139	0.002	0.002	0.000	0.000	0.000	0.000
268	B	339	ASP	-1	-0.823	-0.913	33.205	-0.002	-0.002	0.000	0.000	0.000	0.000
269	B	340	ASP	-1	-0.801	-0.914	30.947	0.048	0.048	0.000	0.000	0.000	0.000
270	B	341	ILE	0	-0.113	-0.063	28.949	-0.012	-0.012	0.000	0.000	0.000	0.000
271	B	342	LEU	0	0.026	0.010	28.005	0.011	0.011	0.000	0.000	0.000	0.000
272	B	343	PHE	0	-0.025	-0.014	24.325	-0.026	-0.026	0.000	0.000	0.000	0.000
273	B	344	ALA	0	0.057	0.034	25.196	0.021	0.021	0.000	0.000	0.000	0.000
274	B	345	VAL	0	0.000	-0.005	21.172	-0.027	-0.027	0.000	0.000	0.000	0.000
275	B	346	PHE	0	0.011	-0.003	24.566	0.025	0.025	0.000	0.000	0.000	0.000
276	B	347	ALA	0	0.041	0.012	25.297	-0.027	-0.027	0.000	0.000	0.000	0.000
277	B	348	GLN	0	-0.034	-0.009	27.071	0.015	0.015	0.000	0.000	0.000	0.000
278	B	349	SER	0	0.012	0.009	29.384	-0.005	-0.005	0.000	0.000	0.000	0.000
279	B	350	LYS	1	0.923	0.959	29.048	0.046	0.046	0.000	0.000	0.000	0.000
280	B	351	PRO	0	0.004	-0.019	32.972	0.005	0.005	0.000	0.000	0.000	0.000
281	B	352	ASP	-1	-0.906	-0.949	36.787	-0.024	-0.024	0.000	0.000	0.000	0.000
282	B	353	SER	0	0.023	0.024	33.860	0.010	0.010	0.000	0.000	0.000	0.000
283	B	354	ALA	0	-0.004	-0.009	32.881	-0.003	-0.003	0.000	0.000	0.000	0.000
284	B	355	GLU	-1	-0.992	-0.992	29.368	0.000	0.000	0.000	0.000	0.000	0.000
285	B	356	PRO	0	0.005	-0.003	25.363	-0.009	-0.009	0.000	0.000	0.000	0.000
286	B	357	MET	0	-0.056	-0.030	27.148	0.000	0.000	0.000	0.000	0.000	0.000
287	B	358	ASP	-1	-0.861	-0.919	22.756	-0.185	-0.185	0.000	0.000	0.000	0.000
288	B	359	ARG	1	0.874	0.932	24.164	0.155	0.155	0.000	0.000	0.000	0.000
289	B	360	SER	0	-0.033	-0.045	22.441	0.042	0.042	0.000	0.000	0.000	0.000
290	B	361	ALA	0	-0.017	0.008	24.512	-0.022	-0.022	0.000	0.000	0.000	0.000
291	B	362	MET	0	-0.013	0.002	23.190	0.020	0.020	0.000	0.000	0.000	0.000
292	B	364	ALA	0	0.011	0.011	28.147	0.011	0.011	0.000	0.000	0.000	0.000
293	B	365	PHE	0	0.002	-0.012	29.673	-0.003	-0.003	0.000	0.000	0.000	0.000
294	B	366	PRO	0	0.021	0.010	32.368	0.011	0.011	0.000	0.000	0.000	0.000
295	B	367	ILE	0	0.072	0.048	32.790	-0.001	-0.001	0.000	0.000	0.000	0.000
296	B	368	LYS	1	0.969	0.984	35.864	-0.002	-0.002	0.000	0.000	0.000	0.000
297	B	369	TYR	0	0.008	0.011	36.910	-0.003	-0.003	0.000	0.000	0.000	0.000
298	B	370	VAL	0	0.063	0.022	36.004	-0.001	-0.001	0.000	0.000	0.000	0.000
299	B	371	ASN	0	-0.017	-0.017	38.935	0.003	0.003	0.000	0.000	0.000	0.000
300	B	372	ASP	-1	-0.949	-0.960	41.508	-0.014	-0.014	0.000	0.000	0.000	0.000
301	B	373	PHE	0	-0.073	-0.046	41.061	-0.002	-0.002	0.000	0.000	0.000	0.000
302	B	374	PHE	0	-0.006	-0.011	39.152	0.001	0.001	0.000	0.000	0.000	0.000
303	B	375	ASN	0	0.001	0.009	44.432	0.006	0.006	0.000	0.000	0.000	0.000
304	B	376	LYS	1	0.909	0.962	46.937	0.018	0.018	0.000	0.000	0.000	0.000
305	B	377	ILE	0	0.064	0.010	49.372	0.002	0.002	0.000	0.000	0.000	0.000
306	B	378	VAL	0	-0.073	-0.041	51.524	-0.002	-0.002	0.000	0.000	0.000	0.000
307	B	379	ASN	0	0.055	0.044	53.247	-0.002	-0.002	0.000	0.000	0.000	0.000
308	B	380	LYS	1	0.921	0.970	48.289	0.037	0.037	0.000	0.000	0.000	0.000
309	B	381	ASN	0	0.012	0.014	46.022	-0.004	-0.004	0.000	0.000	0.000	0.000
310	B	382	ASN	0	-0.006	-0.029	48.899	0.001	0.001	0.000	0.000	0.000	0.000
311	B	383	VAL	0	0.009	0.017	48.666	-0.002	-0.002	0.000	0.000	0.000	0.000
312	B	384	ARG	1	0.909	0.986	47.546	-0.005	-0.005	0.000	0.000	0.000	0.000
313	B	385	CYS	0	-0.009	-0.014	49.842	0.001	0.001	0.000	0.000	0.000	0.000
314	B	386	LEU	0	0.027	0.029	43.904	0.000	0.000	0.000	0.000	0.000	0.000
315	B	387	GLN	0	0.088	0.025	47.332	0.003	0.003	0.000	0.000	0.000	0.000
316	B	388	HIS	0	-0.048	-0.026	42.683	0.002	0.002	0.000	0.000	0.000	0.000
317	B	389	PHE	0	0.003	0.013	46.516	0.004	0.004	0.000	0.000	0.000	0.000
318	B	390	TYR	0	0.020	0.006	48.377	0.001	0.001	0.000	0.000	0.000	0.000
319	B	391	GLY	0	0.089	0.050	51.005	0.001	0.001	0.000	0.000	0.000	0.000
320	B	392	PRO	0	-0.090	-0.060	52.048	-0.002	-0.002	0.000	0.000	0.000	0.000
321	B	393	ASN	0	0.001	0.020	53.854	-0.001	-0.001	0.000	0.000	0.000	0.000
322	B	414	ASP	-1	-0.980	-1.001	56.379	0.036	0.036	0.000	0.000	0.000	0.000
323	B	415	GLU	-1	-0.928	-0.965	51.310	0.039	0.039	0.000	0.000	0.000	0.000
324	B	416	TYR	0	-0.023	-0.010	51.779	0.000	0.000	0.000	0.000	0.000	0.000
325	B	417	ARG	1	0.867	0.959	47.032	-0.053	-0.053	0.000	0.000	0.000	0.000
326	B	418	THR	0	0.001	-0.014	47.330	-0.003	-0.003	0.000	0.000	0.000	0.000
327	B	419	GLU	-1	-0.853	-0.944	43.931	0.018	0.018	0.000	0.000	0.000	0.000
328	B	420	PHE	0	-0.036	-0.010	43.623	-0.004	-0.004	0.000	0.000	0.000	0.000
329	B	421	THR	0	-0.045	-0.026	44.646	0.000	0.000	0.000	0.000	0.000	0.000
330	B	422	THR	0	0.011	-0.024	44.089	-0.003	-0.003	0.000	0.000	0.000	0.000
331	B	423	ALA	0	-0.014	0.023	38.609	0.003	0.003	0.000	0.000	0.000	0.000
332	B	424	LEU	0	-0.004	0.021	37.217	-0.007	-0.007	0.000	0.000	0.000	0.000
333	B	425	GLN	0	0.022	0.007	36.265	-0.007	-0.007	0.000	0.000	0.000	0.000
334	B	426	ARG	1	0.800	0.904	32.856	0.070	0.070	0.000	0.000	0.000	0.000
335	B	427	VAL	0	0.032	0.010	32.500	0.001	0.001	0.000	0.000	0.000	0.000
336	B	428	ASP	-1	-0.740	-0.894	26.555	-0.218	-0.218	0.000	0.000	0.000	0.000
337	B	429	LEU	0	-0.074	-0.034	26.302	-0.006	-0.006	0.000	0.000	0.000	0.000
338	B	430	PHE	0	-0.035	-0.026	21.296	-0.026	-0.026	0.000	0.000	0.000	0.000
339	B	431	MET	0	-0.072	-0.031	25.387	-0.025	-0.025	0.000	0.000	0.000	0.000
340	B	432	GLY	0	0.072	0.029	27.236	-0.007	-0.007	0.000	0.000	0.000	0.000
341	B	433	GLN	0	-0.075	-0.037	20.114	0.022	0.022	0.000	0.000	0.000	0.000
342	B	434	PHE	0	-0.042	-0.035	17.413	-0.044	-0.044	0.000	0.000	0.000	0.000
343	B	435	SER	0	0.017	0.004	22.244	0.030	0.030	0.000	0.000	0.000	0.000
344	B	436	GLU	-1	-0.957	-0.979	23.526	-0.256	-0.256	0.000	0.000	0.000	0.000
345	B	437	VAL	0	0.067	0.049	17.446	-0.045	-0.045	0.000	0.000	0.000	0.000
346	B	438	LEU	0	0.034	0.054	19.828	0.035	0.035	0.000	0.000	0.000	0.000
347	B	439	LEU	0	-0.066	-0.048	17.702	-0.009	-0.009	0.000	0.000	0.000	0.000
348	B	440	THR	0	-0.016	-0.034	17.171	0.011	0.011	0.000	0.000	0.000	0.000
349	B	441	SER	0	-0.034	-0.026	16.016	0.043	0.043	0.000	0.000	0.000	0.000
350	B	442	ILE	0	-0.034	-0.007	17.549	-0.079	-0.079	0.000	0.000	0.000	0.000
351	B	443	SER	0	0.058	0.041	16.490	0.094	0.094	0.000	0.000	0.000	0.000
352	B	444	THR	0	-0.043	-0.030	18.953	-0.077	-0.077	0.000	0.000	0.000	0.000
353	B	445	PHE	0	-0.011	0.009	15.469	0.040	0.040	0.000	0.000	0.000	0.000
354	B	446	ILE	0	0.011	0.008	20.402	-0.050	-0.050	0.000	0.000	0.000	0.000
355	B	447	LYS	1	0.859	0.946	15.958	0.222	0.222	0.000	0.000	0.000	0.000
356	B	448	GLY	0	-0.012	-0.001	21.426	-0.031	-0.031	0.000	0.000	0.000	0.000
357	B	449	ASP	-1	-0.891	-0.946	24.592	-0.119	-0.119	0.000	0.000	0.000	0.000
358	B	450	LEU	0	-0.096	-0.059	22.122	0.000	0.000	0.000	0.000	0.000	0.000
359	B	451	THR	0	0.074	0.021	23.165	0.024	0.024	0.000	0.000	0.000	0.000
360	B	452	ILE	0	-0.059	-0.016	16.759	-0.051	-0.051	0.000	0.000	0.000	0.000
361	B	453	ALA	0	0.064	0.036	18.854	0.054	0.054	0.000	0.000	0.000	0.000
362	B	454	ASN	0	-0.008	-0.020	13.622	-0.095	-0.095	0.000	0.000	0.000	0.000
363	B	455	LEU	0	0.001	0.002	14.838	0.093	0.093	0.000	0.000	0.000	0.000
364	B	456	GLY	0	0.054	0.013	13.368	-0.051	-0.051	0.000	0.000	0.000	0.000
365	B	457	THR	0	-0.034	0.007	13.630	0.003	0.003	0.000	0.000	0.000	0.000
366	B	458	SER	0	0.040	0.021	15.335	0.046	0.046	0.000	0.000	0.000	0.000
367	B	459	GLU	-1	-0.916	-0.974	14.706	-0.343	-0.343	0.000	0.000	0.000	0.000
368	B	460	GLY	0	0.030	0.043	11.217	-0.042	-0.042	0.000	0.000	0.000	0.000
369	B	461	ARG	1	0.884	0.916	9.512	1.067	1.067	0.000	0.000	0.000	0.000
370	B	462	PHE	0	0.043	0.041	8.253	0.153	0.153	0.000	0.000	0.000	0.000
371	B	463	MET	0	-0.027	-0.029	9.782	-0.480	-0.480	0.000	0.000	0.000	0.000
372	B	464	GLN	0	-0.013	0.008	11.607	0.145	0.145	0.000	0.000	0.000	0.000
373	B	465	VAL	0	0.029	0.002	14.356	-0.106	-0.106	0.000	0.000	0.000	0.000
374	B	466	VAL	0	-0.035	-0.012	17.866	0.072	0.072	0.000	0.000	0.000	0.000
375	B	467	VAL	0	0.043	0.025	21.094	-0.007	-0.007	0.000	0.000	0.000	0.000
376	B	468	SER	0	-0.015	-0.025	23.683	0.032	0.032	0.000	0.000	0.000	0.000
377	B	469	ARG	1	0.979	0.992	27.194	0.117	0.117	0.000	0.000	0.000	0.000
378	B	470	SER	0	-0.088	-0.050	30.117	0.008	0.008	0.000	0.000	0.000	0.000
379	B	471	GLY	0	0.042	0.019	28.625	0.005	0.005	0.000	0.000	0.000	0.000
380	B	472	PRO	0	0.032	0.040	24.105	-0.005	-0.005	0.000	0.000	0.000	0.000
381	B	473	SER	0	-0.044	-0.020	21.466	0.003	0.003	0.000	0.000	0.000	0.000
382	B	474	THR	0	0.011	-0.007	17.322	-0.003	-0.003	0.000	0.000	0.000	0.000
383	B	475	PRO	0	-0.016	-0.003	14.990	-0.006	-0.006	0.000	0.000	0.000	0.000
384	B	476	HIS	0	0.046	0.032	14.003	-0.139	-0.139	0.000	0.000	0.000	0.000
385	B	477	VAL	0	-0.034	-0.006	8.682	-0.246	-0.246	0.000	0.000	0.000	0.000
386	B	478	ASN	0	0.020	-0.010	9.504	0.200	0.200	0.000	0.000	0.000	0.000
387	B	479	PHE	0	-0.041	-0.013	3.355	-0.621	-0.321	0.005	-0.059	-0.246	0.000
388	B	480	LEU	0	0.010	0.014	6.292	0.573	0.573	0.000	0.000	0.000	0.000
389	B	481	LEU	0	-0.053	-0.003	5.118	-0.844	-0.844	0.000	0.000	0.000	0.000
390	B	482	ASP	-1	-0.854	-0.950	6.518	0.784	0.784	0.000	0.000	0.000	0.000
391	B	483	SER	0	0.047	0.007	8.847	-0.135	-0.135	0.000	0.000	0.000	0.000
392	B	484	HIS	0	-0.067	-0.021	12.135	-0.047	-0.047	0.000	0.000	0.000	0.000
393	B	485	PRO	0	0.032	0.018	12.882	-0.025	-0.025	0.000	0.000	0.000	0.000
394	B	486	VAL	0	-0.014	-0.001	11.863	0.113	0.113	0.000	0.000	0.000	0.000
395	B	487	SER	0	0.018	0.036	14.465	-0.087	-0.087	0.000	0.000	0.000	0.000
396	B	488	PRO	0	0.021	-0.012	16.843	0.005	0.005	0.000	0.000	0.000	0.000
397	B	489	GLU	-1	-0.940	-0.951	18.747	0.272	0.272	0.000	0.000	0.000	0.000
398	B	490	VAL	0	-0.047	-0.024	16.100	0.078	0.078	0.000	0.000	0.000	0.000
399	B	491	ILE	0	0.023	0.016	16.696	-0.032	-0.032	0.000	0.000	0.000	0.000
400	B	492	VAL	0	-0.041	-0.046	16.289	0.013	0.013	0.000	0.000	0.000	0.000
401	B	493	GLU	-1	-0.878	-0.915	16.748	0.305	0.305	0.000	0.000	0.000	0.000
402	B	494	HIS	0	0.001	-0.018	16.970	0.005	0.005	0.000	0.000	0.000	0.000
403	B	495	THR	0	-0.006	0.006	19.033	-0.026	-0.026	0.000	0.000	0.000	0.000
404	B	496	LEU	0	0.034	0.005	20.965	-0.021	-0.021	0.000	0.000	0.000	0.000
405	B	497	ASN	0	-0.032	-0.024	22.740	0.008	0.008	0.000	0.000	0.000	0.000
406	B	498	GLN	0	0.080	0.054	17.365	0.018	0.018	0.000	0.000	0.000	0.000
407	B	499	ASN	0	-0.068	-0.052	15.107	-0.112	-0.112	0.000	0.000	0.000	0.000
408	B	500	GLY	0	0.111	0.053	14.954	-0.059	-0.059	0.000	0.000	0.000	0.000
409	B	501	TYR	0	-0.132	-0.098	11.411	0.019	0.019	0.000	0.000	0.000	0.000
410	B	502	THR	0	-0.006	-0.007	11.660	-0.125	-0.125	0.000	0.000	0.000	0.000
411	B	503	LEU	0	-0.002	0.013	11.425	0.219	0.219	0.000	0.000	0.000	0.000
412	B	504	VAL	0	-0.003	-0.012	10.743	-0.231	-0.231	0.000	0.000	0.000	0.000
413	B	505	ILE	0	0.069	0.034	11.472	0.371	0.371	0.000	0.000	0.000	0.000
414	B	506	THR	0	-0.047	-0.026	10.374	-0.170	-0.170	0.000	0.000	0.000	0.000
415	B	507	GLY	0	0.038	0.036	12.746	0.133	0.133	0.000	0.000	0.000	0.000
416	B	508	LYS	1	0.934	0.961	14.668	-0.784	-0.784	0.000	0.000	0.000	0.000
417	B	509	LYS	1	0.916	0.985	5.792	-3.622	-3.622	0.000	0.000	0.000	0.000
418	B	510	ILE	0	0.053	0.039	11.241	-0.248	-0.248	0.000	0.000	0.000	0.000
419	B	511	THR	0	-0.054	-0.039	5.599	1.028	1.028	0.000	0.000	0.000	0.000
420	B	512	LYS	1	0.907	0.975	8.311	-1.795	-1.795	0.000	0.000	0.000	0.000
421	B	513	ILE	0	-0.019	-0.029	7.179	0.256	0.256	0.000	0.000	0.000	0.000
422	B	514	PRO	0	0.012	0.010	6.637	-0.137	-0.137	0.000	0.000	0.000	0.000
423	B	515	LEU	0	0.006	0.028	9.801	-0.181	-0.181	0.000	0.000	0.000	0.000
424	B	516	ASN	0	-0.037	-0.053	11.814	0.002	0.002	0.000	0.000	0.000	0.000
425	B	517	GLY	0	-0.015	-0.003	10.327	-0.116	-0.116	0.000	0.000	0.000	0.000
426	B	518	LEU	0	0.022	-0.002	5.330	0.070	0.070	0.000	0.000	0.000	0.000
427	B	519	GLY	0	0.029	0.027	8.128	-0.407	-0.407	0.000	0.000	0.000	0.000
428	B	520	CYS	0	-0.021	-0.023	10.188	-0.062	-0.062	0.000	0.000	0.000	0.000
429	B	521	ARG	1	0.917	0.952	10.093	1.314	1.314	0.000	0.000	0.000	0.000
430	B	522	HIS	1	0.865	0.948	9.224	2.036	2.036	0.000	0.000	0.000	0.000
431	B	523	PHE	0	-0.035	-0.014	11.349	0.039	0.039	0.000	0.000	0.000	0.000
432	B	524	GLN	0	0.020	0.008	14.915	0.124	0.124	0.000	0.000	0.000	0.000
433	B	525	SER	0	0.006	0.005	17.266	0.057	0.057	0.000	0.000	0.000	0.000
434	B	526	CYS	0	0.065	0.037	20.167	-0.066	-0.066	0.000	0.000	0.000	0.000
435	B	527	SER	0	0.012	-0.021	22.631	0.021	0.021	0.000	0.000	0.000	0.000
436	B	528	GLN	0	0.019	-0.003	17.373	-0.083	-0.083	0.000	0.000	0.000	0.000
437	B	529	CYS	0	-0.049	0.012	16.431	0.050	0.050	0.000	0.000	0.000	0.000
438	B	530	LEU	0	-0.023	0.002	18.805	0.014	0.014	0.000	0.000	0.000	0.000
439	B	531	SER	0	-0.079	-0.040	20.568	0.068	0.068	0.000	0.000	0.000	0.000
440	B	532	ALA	0	-0.044	0.003	17.113	0.022	0.022	0.000	0.000	0.000	0.000
441	B	533	PRO	0	0.026	0.011	17.435	0.066	0.066	0.000	0.000	0.000	0.000
442	B	534	PRO	0	0.055	0.020	18.863	-0.033	-0.033	0.000	0.000	0.000	0.000
443	B	535	PHE	0	-0.020	-0.005	14.917	-0.003	-0.003	0.000	0.000	0.000	0.000
444	B	536	VAL	0	-0.012	-0.003	13.511	-0.008	-0.008	0.000	0.000	0.000	0.000
445	B	537	GLN	0	-0.061	-0.036	15.340	-0.055	-0.055	0.000	0.000	0.000	0.000
446	B	539	GLY	0	0.076	-0.002	17.922	0.078	0.078	0.000	0.000	0.000	0.000
447	B	540	TRP	0	0.023	0.001	18.792	-0.090	-0.090	0.000	0.000	0.000	0.000
448	B	541	CYS	0	-0.092	-0.043	18.697	0.025	0.025	0.000	0.000	0.000	0.000
449	B	542	HIS	0	0.036	0.032	23.020	-0.001	-0.001	0.000	0.000	0.000	0.000
450	B	543	ASP	-1	-0.862	-0.939	22.373	-0.594	-0.594	0.000	0.000	0.000	0.000
451	B	544	LYS	1	0.875	0.945	17.207	0.636	0.636	0.000	0.000	0.000	0.000
452	B	546	VAL	0	-0.019	-0.026	14.219	-0.164	-0.164	0.000	0.000	0.000	0.000
453	B	547	ARG	1	0.991	0.993	14.023	0.603	0.603	0.000	0.000	0.000	0.000
454	B	548	SER	0	-0.002	-0.001	16.782	0.019	0.019	0.000	0.000	0.000	0.000
455	B	549	GLU	-1	-0.866	-0.944	17.042	-0.461	-0.461	0.000	0.000	0.000	0.000
456	B	550	GLU	-1	-0.955	-0.976	14.366	-0.765	-0.765	0.000	0.000	0.000	0.000
457	B	552	LEU	0	0.024	0.009	20.621	0.035	0.035	0.000	0.000	0.000	0.000
458	B	553	SER	0	0.021	0.017	23.601	0.031	0.031	0.000	0.000	0.000	0.000
459	B	554	GLY	0	0.055	0.017	25.973	-0.020	-0.020	0.000	0.000	0.000	0.000
460	B	555	THR	0	-0.068	-0.056	26.358	0.026	0.026	0.000	0.000	0.000	0.000
461	B	556	TRP	0	-0.014	0.047	19.830	0.012	0.012	0.000	0.000	0.000	0.000
462	B	557	THR	0	0.003	0.012	24.414	0.039	0.039	0.000	0.000	0.000	0.000
463	B	558	GLN	0	0.015	-0.014	21.133	-0.002	-0.002	0.000	0.000	0.000	0.000
464	B	559	GLN	0	-0.091	-0.063	25.030	0.016	0.016	0.000	0.000	0.000	0.000
465	B	560	ILE	0	-0.043	-0.017	27.945	0.011	0.011	0.000	0.000	0.000	0.000
466	B	562	LEU	0	-0.001	0.002	28.516	0.028	0.028	0.000	0.000	0.000	0.000
467	B	563	PRO	0	-0.005	0.013	29.710	-0.023	-0.023	0.000	0.000	0.000	0.000
468	B	564	ALA	0	0.043	0.014	29.518	0.006	0.006	0.000	0.000	0.000	0.000
469	B	565	ILE	0	-0.031	-0.009	31.047	-0.013	-0.013	0.000	0.000	0.000	0.000
470	B	566	TYR	0	-0.017	-0.009	29.971	-0.007	-0.007	0.000	0.000	0.000	0.000
471	B	567	LYS	1	0.902	0.954	32.700	0.255	0.255	0.000	0.000	0.000	0.000
472	B	568	VAL	0	-0.007	0.001	35.576	-0.002	-0.002	0.000	0.000	0.000	0.000
473	B	569	PHE	0	-0.051	0.029	34.489	0.005	0.005	0.000	0.000	0.000	0.000
474	B	570	PRO	0	0.063	0.000	39.807	-0.002	-0.002	0.000	0.000	0.000	0.000
475	B	571	ASN	0	0.041	-0.005	41.830	-0.009	-0.009	0.000	0.000	0.000	0.000
476	B	572	SER	0	-0.013	0.003	43.796	0.000	0.000	0.000	0.000	0.000	0.000
477	B	573	ALA	0	-0.004	-0.019	46.804	-0.004	-0.004	0.000	0.000	0.000	0.000
478	B	574	PRO	0	0.025	0.012	49.234	0.003	0.003	0.000	0.000	0.000	0.000
479	B	575	LEU	0	-0.017	0.013	52.550	-0.002	-0.002	0.000	0.000	0.000	0.000
480	B	576	GLU	-1	-0.766	-0.894	54.134	-0.111	-0.111	0.000	0.000	0.000	0.000
481	B	577	GLY	0	-0.033	-0.005	52.251	-0.001	-0.001	0.000	0.000	0.000	0.000
482	B	578	GLY	0	0.053	0.036	49.740	-0.005	-0.005	0.000	0.000	0.000	0.000
483	B	579	THR	0	-0.079	-0.047	46.482	-0.002	-0.002	0.000	0.000	0.000	0.000
484	B	580	ARG	1	0.974	0.972	41.891	0.156	0.156	0.000	0.000	0.000	0.000
485	B	581	LEU	0	0.014	0.015	40.986	-0.003	-0.003	0.000	0.000	0.000	0.000
486	B	582	THR	0	-0.039	-0.030	35.274	-0.005	-0.005	0.000	0.000	0.000	0.000
487	B	583	ILE	0	-0.006	-0.008	35.398	-0.002	-0.002	0.000	0.000	0.000	0.000
488	B	584	CYS	0	0.006	-0.004	31.155	-0.008	-0.008	0.000	0.000	0.000	0.000
489	B	585	GLY	0	0.005	-0.014	30.060	0.012	0.012	0.000	0.000	0.000	0.000
490	B	586	TRP	0	0.039	0.026	24.332	-0.010	-0.010	0.000	0.000	0.000	0.000
491	B	587	ASP	-1	-0.810	-0.898	25.400	-0.485	-0.485	0.000	0.000	0.000	0.000
492	B	588	PHE	0	0.016	0.020	28.037	0.026	0.026	0.000	0.000	0.000	0.000
493	B	589	GLY	0	0.016	-0.011	29.755	0.024	0.024	0.000	0.000	0.000	0.000
494	B	590	PHE	0	-0.008	-0.010	30.362	-0.002	-0.002	0.000	0.000	0.000	0.000
495	B	591	ARG	1	1.014	1.019	25.831	0.354	0.354	0.000	0.000	0.000	0.000
496	B	592	ARG	1	0.872	0.946	29.701	0.247	0.247	0.000	0.000	0.000	0.000
497	B	593	ASN	0	0.007	-0.019	30.739	-0.003	-0.003	0.000	0.000	0.000	0.000
498	B	594	ASN	0	-0.041	-0.032	26.046	-0.013	-0.013	0.000	0.000	0.000	0.000
499	B	595	LYS	1	0.973	0.999	25.785	0.265	0.265	0.000	0.000	0.000	0.000
500	B	596	PHE	0	0.041	0.021	24.500	0.012	0.012	0.000	0.000	0.000	0.000
501	B	597	ASP	-1	-0.816	-0.897	28.333	-0.253	-0.253	0.000	0.000	0.000	0.000
502	B	598	LEU	0	0.047	0.015	31.085	-0.001	-0.001	0.000	0.000	0.000	0.000
503	B	599	LYS	1	0.822	0.919	33.958	0.241	0.241	0.000	0.000	0.000	0.000
504	B	600	LYS	1	0.862	0.923	36.202	0.229	0.229	0.000	0.000	0.000	0.000
505	B	601	THR	0	-0.007	0.008	34.229	0.006	0.006	0.000	0.000	0.000	0.000
506	B	602	ARG	1	0.921	0.966	37.182	0.195	0.195	0.000	0.000	0.000	0.000
507	B	603	VAL	0	0.049	0.014	38.938	-0.010	-0.010	0.000	0.000	0.000	0.000
508	B	604	LEU	0	-0.016	-0.001	41.373	0.009	0.009	0.000	0.000	0.000	0.000
509	B	605	LEU	0	-0.001	-0.001	44.106	-0.009	-0.009	0.000	0.000	0.000	0.000
510	B	606	GLY	0	0.021	0.010	46.303	0.008	0.008	0.000	0.000	0.000	0.000
511	B	607	ASN	0	-0.036	-0.031	48.307	-0.001	-0.001	0.000	0.000	0.000	0.000
512	B	608	GLU	-1	-0.853	-0.919	50.108	-0.127	-0.127	0.000	0.000	0.000	0.000
513	B	609	SER	0	-0.052	-0.013	46.572	-0.008	-0.008	0.000	0.000	0.000	0.000
514	B	610	CYS	0	0.004	0.010	38.251	0.005	0.005	0.000	0.000	0.000	0.000
515	B	611	THR	0	0.000	-0.004	43.472	-0.006	-0.006	0.000	0.000	0.000	0.000
516	B	612	LEU	0	-0.028	-0.031	37.743	-0.003	-0.003	0.000	0.000	0.000	0.000
517	B	613	THR	0	-0.012	-0.001	40.256	0.005	0.005	0.000	0.000	0.000	0.000
518	B	614	LEU	0	0.044	0.007	36.838	-0.010	-0.010	0.000	0.000	0.000	0.000
519	B	615	SER	0	-0.025	-0.007	35.744	-0.011	-0.011	0.000	0.000	0.000	0.000
520	B	616	GLU	-1	-0.956	-0.968	35.600	-0.203	-0.203	0.000	0.000	0.000	0.000
521	B	617	SER	0	-0.069	-0.030	33.819	-0.008	-0.008	0.000	0.000	0.000	0.000
522	B	618	THR	0	0.036	0.000	28.381	-0.008	-0.008	0.000	0.000	0.000	0.000
523	B	619	MET	0	-0.051	-0.006	26.209	0.023	0.023	0.000	0.000	0.000	0.000
524	B	620	ASN	0	0.039	0.012	24.127	-0.012	-0.012	0.000	0.000	0.000	0.000
525	B	621	THR	0	-0.056	-0.019	28.541	0.010	0.010	0.000	0.000	0.000	0.000
526	B	622	LEU	0	0.020	0.023	31.782	0.006	0.006	0.000	0.000	0.000	0.000
527	B	623	LYS	1	1.020	1.013	35.142	0.248	0.248	0.000	0.000	0.000	0.000
528	B	625	THR	0	0.004	0.013	41.790	-0.001	-0.001	0.000	0.000	0.000	0.000
529	B	626	VAL	0	-0.020	-0.014	44.942	0.000	0.000	0.000	0.000	0.000	0.000
530	B	627	GLY	0	-0.006	0.006	47.232	0.002	0.002	0.000	0.000	0.000	0.000
531	B	628	PRO	0	0.034	0.024	50.937	0.002	0.002	0.000	0.000	0.000	0.000
532	B	629	ALA	0	-0.005	-0.002	52.390	-0.005	-0.005	0.000	0.000	0.000	0.000
533	B	630	MET	0	-0.033	-0.012	52.952	0.002	0.002	0.000	0.000	0.000	0.000
534	B	631	ASN	0	-0.015	-0.013	55.406	0.006	0.006	0.000	0.000	0.000	0.000
535	B	632	LYS	1	0.848	0.909	55.937	0.102	0.102	0.000	0.000	0.000	0.000
536	B	633	HIS	0	0.083	0.054	53.548	0.002	0.002	0.000	0.000	0.000	0.000
537	B	634	PHE	0	-0.022	-0.032	51.914	0.000	0.000	0.000	0.000	0.000	0.000
538	B	635	ASN	0	-0.082	-0.043	48.261	-0.006	-0.006	0.000	0.000	0.000	0.000
539	B	636	MET	0	0.023	0.026	47.831	0.000	0.000	0.000	0.000	0.000	0.000
540	B	637	SER	0	-0.025	-0.019	44.297	-0.010	-0.010	0.000	0.000	0.000	0.000
541	B	638	ILE	0	-0.034	-0.026	40.789	0.004	0.004	0.000	0.000	0.000	0.000
542	B	639	ILE	0	-0.024	-0.018	40.756	-0.009	-0.009	0.000	0.000	0.000	0.000
543	B	640	ILE	0	-0.007	0.005	35.842	0.005	0.005	0.000	0.000	0.000	0.000
544	B	641	SER	0	0.010	0.009	37.226	-0.009	-0.009	0.000	0.000	0.000	0.000
545	B	642	ASN	0	0.074	0.035	31.527	0.024	0.024	0.000	0.000	0.000	0.000
546	B	643	GLY	0	-0.041	-0.034	34.771	-0.003	-0.003	0.000	0.000	0.000	0.000
547	B	644	HIS	0	-0.055	-0.025	30.794	0.000	0.000	0.000	0.000	0.000	0.000
548	B	645	GLY	0	0.055	0.022	35.146	0.009	0.009	0.000	0.000	0.000	0.000
549	B	646	THR	0	-0.050	-0.032	36.416	-0.005	-0.005	0.000	0.000	0.000	0.000
550	B	647	THR	0	0.035	0.034	34.456	-0.010	-0.010	0.000	0.000	0.000	0.000
551	B	648	GLN	0	0.024	-0.006	36.896	0.003	0.003	0.000	0.000	0.000	0.000
552	B	649	TYR	0	0.039	0.010	37.234	-0.011	-0.011	0.000	0.000	0.000	0.000
553	B	650	SER	0	-0.001	0.023	40.462	0.006	0.006	0.000	0.000	0.000	0.000
554	B	651	THR	0	0.000	0.007	42.303	-0.001	-0.001	0.000	0.000	0.000	0.000
555	B	652	PHE	0	0.059	0.037	44.012	0.006	0.006	0.000	0.000	0.000	0.000
556	B	653	SER	0	0.001	0.004	45.586	0.006	0.006	0.000	0.000	0.000	0.000
557	B	654	TYR	0	0.035	0.021	49.295	-0.003	-0.003	0.000	0.000	0.000	0.000
558	B	655	VAL	0	-0.012	-0.006	51.240	0.005	0.005	0.000	0.000	0.000	0.000
559	B	656	ASP	-1	-0.876	-0.955	53.519	-0.105	-0.105	0.000	0.000	0.000	0.000
560	B	657	PRO	0	-0.033	-0.001	54.570	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:42:GLN)