FMO DATABASE

FMODB ID: YVM22

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	560
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11737165.078976
FMO2-HF: Nuclear repulsion	11508699.427255
FMO2-HF: Total energy	-228465.651721
FMO2-MP2: Total energy	-229120.450933

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.
-0.793	2.62	-0.02	-1.719	-1.675	0.006

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 : 0.024 / q_NPA : 0.005

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	0.059	0.022	3.815	-1.076	1.848	-0.021	-1.671	-1.233	0.006
4	B	45	ASN	0	-0.070	-0.037	4.362	-0.047	0.180	-0.001	-0.013	-0.213	0.000
5	B	46	PHE	0	0.080	0.052	7.552	-0.154	-0.154	0.000	0.000	0.000	0.000
6	B	47	THR	0	-0.025	-0.021	10.372	0.001	0.001	0.000	0.000	0.000	0.000
7	B	48	ALA	0	0.021	0.027	12.699	-0.054	-0.054	0.000	0.000	0.000	0.000
8	B	49	GLU	-1	-0.848	-0.909	16.505	0.276	0.276	0.000	0.000	0.000	0.000
9	B	50	THR	0	-0.085	-0.073	19.498	-0.018	-0.018	0.000	0.000	0.000	0.000
10	B	51	PRO	0	-0.008	-0.018	18.441	0.033	0.033	0.000	0.000	0.000	0.000
11	B	52	ILE	0	0.011	0.016	15.756	-0.014	-0.014	0.000	0.000	0.000	0.000
12	B	53	GLN	0	-0.019	-0.017	18.875	-0.017	-0.017	0.000	0.000	0.000	0.000
13	B	54	ASN	0	-0.049	-0.022	21.553	-0.022	-0.022	0.000	0.000	0.000	0.000
14	B	55	VAL	0	0.015	0.000	16.825	0.030	0.030	0.000	0.000	0.000	0.000
15	B	56	ILE	0	0.003	0.019	20.095	-0.022	-0.022	0.000	0.000	0.000	0.000
16	B	57	LEU	0	-0.024	-0.012	19.090	0.027	0.027	0.000	0.000	0.000	0.000
17	B	58	HIS	0	0.012	-0.002	21.645	-0.018	-0.018	0.000	0.000	0.000	0.000
18	B	59	GLU	-1	-0.882	-0.940	23.987	0.111	0.111	0.000	0.000	0.000	0.000
19	B	60	HIS	0	-0.069	-0.039	20.359	-0.008	-0.008	0.000	0.000	0.000	0.000
20	B	61	HIS	0	0.029	0.032	19.520	0.037	0.037	0.000	0.000	0.000	0.000
21	B	62	ILE	0	-0.060	-0.032	15.742	-0.003	-0.003	0.000	0.000	0.000	0.000
22	B	63	PHE	0	0.041	0.020	19.161	0.005	0.005	0.000	0.000	0.000	0.000
23	B	64	LEU	0	-0.042	-0.032	16.037	0.010	0.010	0.000	0.000	0.000	0.000
24	B	65	GLY	0	0.042	0.012	20.315	-0.016	-0.016	0.000	0.000	0.000	0.000
25	B	66	ALA	0	-0.021	-0.011	20.315	0.004	0.004	0.000	0.000	0.000	0.000
26	B	67	THR	0	0.001	-0.006	22.224	-0.019	-0.019	0.000	0.000	0.000	0.000
27	B	68	ASN	0	-0.029	-0.002	24.499	0.006	0.006	0.000	0.000	0.000	0.000
28	B	69	TYR	0	-0.032	-0.037	22.858	-0.011	-0.011	0.000	0.000	0.000	0.000
29	B	70	ILE	0	-0.011	0.011	23.490	0.001	0.001	0.000	0.000	0.000	0.000
30	B	71	TYR	0	-0.002	-0.010	18.861	0.015	0.015	0.000	0.000	0.000	0.000
31	B	72	VAL	0	0.071	0.041	20.546	-0.004	-0.004	0.000	0.000	0.000	0.000
32	B	73	LEU	0	-0.044	-0.016	13.617	0.012	0.012	0.000	0.000	0.000	0.000
33	B	74	ASN	0	0.041	0.015	15.304	-0.053	-0.053	0.000	0.000	0.000	0.000
34	B	75	GLU	-1	-0.793	-0.862	14.690	0.211	0.211	0.000	0.000	0.000	0.000
35	B	76	GLU	-1	-0.978	-0.973	13.894	0.178	0.178	0.000	0.000	0.000	0.000
36	B	77	ASP	-1	-0.821	-0.927	10.514	0.293	0.293	0.000	0.000	0.000	0.000
37	B	78	LEU	0	-0.104	-0.043	9.670	0.110	0.110	0.000	0.000	0.000	0.000
38	B	79	GLN	0	0.027	0.024	12.207	0.104	0.104	0.000	0.000	0.000	0.000
39	B	80	LYS	1	0.780	0.875	13.643	-0.361	-0.361	0.000	0.000	0.000	0.000
40	B	81	VAL	0	-0.012	-0.003	16.556	-0.013	-0.013	0.000	0.000	0.000	0.000
41	B	82	ALA	0	0.031	0.025	19.798	-0.019	-0.019	0.000	0.000	0.000	0.000
42	B	83	GLU	-1	-0.863	-0.938	21.397	0.301	0.301	0.000	0.000	0.000	0.000
43	B	84	TYR	0	0.050	0.035	23.585	-0.017	-0.017	0.000	0.000	0.000	0.000
44	B	85	LYS	1	0.895	0.946	26.444	-0.172	-0.172	0.000	0.000	0.000	0.000
45	B	86	THR	0	0.025	0.015	27.924	-0.008	-0.008	0.000	0.000	0.000	0.000
46	B	87	GLY	0	-0.013	-0.018	28.882	-0.010	-0.010	0.000	0.000	0.000	0.000
47	B	88	PRO	0	0.003	0.005	30.098	-0.002	-0.002	0.000	0.000	0.000	0.000
48	B	89	VAL	0	0.004	0.018	32.086	-0.004	-0.004	0.000	0.000	0.000	0.000
49	B	90	LEU	0	0.010	-0.007	35.312	-0.002	-0.002	0.000	0.000	0.000	0.000
50	B	91	GLU	-1	-0.798	-0.875	38.546	0.065	0.065	0.000	0.000	0.000	0.000
51	B	111	VAL	0	-0.049	-0.049	39.831	0.001	0.001	0.000	0.000	0.000	0.000
52	B	112	TRP	0	-0.056	-0.037	35.177	-0.002	-0.002	0.000	0.000	0.000	0.000
53	B	113	LYS	1	0.808	0.914	34.194	-0.073	-0.073	0.000	0.000	0.000	0.000
54	B	114	ASP	-1	-0.849	-0.916	28.758	0.131	0.131	0.000	0.000	0.000	0.000
55	B	115	ASN	0	-0.038	-0.038	29.630	-0.012	-0.012	0.000	0.000	0.000	0.000
56	B	116	ILE	0	-0.029	-0.005	25.604	0.015	0.015	0.000	0.000	0.000	0.000
57	B	117	ASN	0	0.033	0.019	24.742	-0.010	-0.010	0.000	0.000	0.000	0.000
58	B	118	MET	0	-0.016	-0.010	26.373	0.001	0.001	0.000	0.000	0.000	0.000
59	B	119	ALA	0	-0.002	0.001	27.713	-0.008	-0.008	0.000	0.000	0.000	0.000
60	B	120	LEU	0	-0.014	-0.002	23.799	0.009	0.009	0.000	0.000	0.000	0.000
61	B	121	VAL	0	-0.004	0.004	27.525	-0.005	-0.005	0.000	0.000	0.000	0.000
62	B	122	VAL	0	0.011	0.012	27.206	0.001	0.001	0.000	0.000	0.000	0.000
63	B	123	ASP	-1	-0.894	-0.966	30.121	0.063	0.063	0.000	0.000	0.000	0.000
64	B	124	THR	0	0.031	0.014	31.800	0.002	0.002	0.000	0.000	0.000	0.000
65	B	125	TYR	0	-0.108	-0.028	34.744	-0.006	-0.006	0.000	0.000	0.000	0.000
66	B	126	TYR	0	-0.053	-0.033	38.130	-0.003	-0.003	0.000	0.000	0.000	0.000
67	B	127	ASP	-1	-0.786	-0.886	37.463	0.068	0.068	0.000	0.000	0.000	0.000
68	B	128	ASP	-1	-0.896	-0.952	32.095	0.087	0.087	0.000	0.000	0.000	0.000
69	B	129	GLN	0	-0.048	-0.018	32.236	0.002	0.002	0.000	0.000	0.000	0.000
70	B	130	LEU	0	-0.019	-0.014	26.856	0.001	0.001	0.000	0.000	0.000	0.000
71	B	131	ILE	0	-0.007	-0.003	30.647	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	132	SER	0	0.018	0.005	29.071	0.008	0.008	0.000	0.000	0.000	0.000
73	B	133	CYS	0	-0.061	-0.036	30.423	-0.001	-0.001	0.000	0.000	0.000	0.000
74	B	134	GLY	0	0.057	0.038	30.314	0.008	0.008	0.000	0.000	0.000	0.000
75	B	135	SER	0	-0.017	-0.029	30.123	-0.009	-0.009	0.000	0.000	0.000	0.000
76	B	136	VAL	0	-0.022	-0.001	32.815	-0.005	-0.005	0.000	0.000	0.000	0.000
77	B	137	ASN	0	0.013	0.001	35.245	-0.002	-0.002	0.000	0.000	0.000	0.000
78	B	138	ARG	1	0.768	0.853	38.351	-0.045	-0.045	0.000	0.000	0.000	0.000
79	B	139	GLY	0	0.035	0.017	35.226	-0.002	-0.002	0.000	0.000	0.000	0.000
80	B	140	THR	0	0.015	0.019	36.266	0.000	0.000	0.000	0.000	0.000	0.000
81	B	142	GLN	0	0.040	0.009	31.888	0.004	0.004	0.000	0.000	0.000	0.000
82	B	143	ARG	1	0.865	0.937	33.631	-0.070	-0.070	0.000	0.000	0.000	0.000
83	B	144	HIS	0	0.028	0.024	30.483	0.005	0.005	0.000	0.000	0.000	0.000
84	B	145	VAL	0	0.051	0.029	32.128	0.001	0.001	0.000	0.000	0.000	0.000
85	B	146	PHE	0	-0.001	-0.007	28.472	0.007	0.007	0.000	0.000	0.000	0.000
86	B	147	PRO	0	-0.004	0.008	30.700	-0.007	-0.007	0.000	0.000	0.000	0.000
87	B	148	HIS	0	-0.005	-0.010	33.084	0.004	0.004	0.000	0.000	0.000	0.000
88	B	149	ASN	0	-0.042	-0.020	29.768	-0.001	-0.001	0.000	0.000	0.000	0.000
89	B	150	HIS	0	0.027	-0.014	27.244	0.013	0.013	0.000	0.000	0.000	0.000
90	B	151	THR	0	0.005	0.003	22.999	0.003	0.003	0.000	0.000	0.000	0.000
91	B	152	ALA	0	-0.004	0.002	24.459	0.013	0.013	0.000	0.000	0.000	0.000
92	B	153	ASP	-1	-0.929	-0.958	25.422	0.134	0.134	0.000	0.000	0.000	0.000
93	B	154	ILE	0	-0.040	-0.014	25.198	-0.011	-0.011	0.000	0.000	0.000	0.000
94	B	155	GLN	0	-0.052	-0.057	25.668	0.015	0.015	0.000	0.000	0.000	0.000
95	B	156	SER	0	0.021	0.020	29.440	0.002	0.002	0.000	0.000	0.000	0.000
96	B	157	GLU	-1	-0.888	-0.928	31.960	0.080	0.080	0.000	0.000	0.000	0.000
97	B	158	VAL	0	-0.033	-0.008	31.947	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	159	HIS	0	-0.042	-0.026	35.034	-0.008	-0.008	0.000	0.000	0.000	0.000
99	B	160	CYS	0	-0.042	-0.047	36.963	0.006	0.006	0.000	0.000	0.000	0.000
100	B	161	ILE	0	-0.038	0.000	37.862	-0.003	-0.003	0.000	0.000	0.000	0.000
101	B	162	PHE	0	-0.027	-0.024	40.886	0.000	0.000	0.000	0.000	0.000	0.000
102	B	163	SER	0	0.036	0.059	43.603	-0.001	-0.001	0.000	0.000	0.000	0.000
103	B	164	PRO	0	-0.025	-0.020	47.410	0.001	0.001	0.000	0.000	0.000	0.000
104	B	165	GLN	0	-0.079	-0.053	49.323	0.000	0.000	0.000	0.000	0.000	0.000
105	B	166	ILE	0	-0.022	-0.009	52.582	0.000	0.000	0.000	0.000	0.000	0.000
106	B	167	GLU	-1	-0.932	-0.976	49.209	0.035	0.035	0.000	0.000	0.000	0.000
107	B	168	GLU	-1	-0.839	-0.937	51.682	0.034	0.034	0.000	0.000	0.000	0.000
108	B	169	PRO	0	-0.016	0.013	50.892	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	170	SER	0	-0.050	-0.019	51.993	-0.001	-0.001	0.000	0.000	0.000	0.000
110	B	171	GLN	0	0.003	-0.056	48.373	0.001	0.001	0.000	0.000	0.000	0.000
111	B	172	CYS	0	-0.012	0.009	40.288	0.006	0.006	0.000	0.000	0.000	0.000
112	B	173	PRO	0	0.007	0.009	43.947	0.002	0.002	0.000	0.000	0.000	0.000
113	B	174	ASP	-1	-0.821	-0.927	41.791	0.055	0.055	0.000	0.000	0.000	0.000
114	B	176	VAL	0	-0.016	-0.011	36.231	-0.004	-0.004	0.000	0.000	0.000	0.000
115	B	177	VAL	0	-0.017	-0.009	32.232	-0.003	-0.003	0.000	0.000	0.000	0.000
116	B	178	SER	0	0.022	0.007	35.111	0.001	0.001	0.000	0.000	0.000	0.000
117	B	179	ALA	0	0.006	-0.007	32.557	0.005	0.005	0.000	0.000	0.000	0.000
118	B	180	LEU	0	-0.056	-0.020	32.021	0.001	0.001	0.000	0.000	0.000	0.000
119	B	181	GLY	0	-0.027	-0.014	30.219	-0.004	-0.004	0.000	0.000	0.000	0.000
120	B	182	ALA	0	0.005	-0.006	30.237	-0.007	-0.007	0.000	0.000	0.000	0.000
121	B	183	LYS	1	0.823	0.908	24.770	-0.081	-0.081	0.000	0.000	0.000	0.000
122	B	184	VAL	0	0.033	0.011	30.397	-0.006	-0.006	0.000	0.000	0.000	0.000
123	B	185	LEU	0	-0.026	0.002	30.912	0.005	0.005	0.000	0.000	0.000	0.000
124	B	186	SER	0	0.039	-0.006	33.014	-0.002	-0.002	0.000	0.000	0.000	0.000
125	B	187	SER	0	-0.037	-0.030	34.244	0.001	0.001	0.000	0.000	0.000	0.000
126	B	188	VAL	0	0.022	0.011	36.950	-0.003	-0.003	0.000	0.000	0.000	0.000
127	B	189	LYS	1	0.783	0.889	39.211	-0.036	-0.036	0.000	0.000	0.000	0.000
128	B	190	ASP	-1	-0.925	-0.968	42.579	0.029	0.029	0.000	0.000	0.000	0.000
129	B	191	ARG	1	0.963	0.973	44.799	-0.032	-0.032	0.000	0.000	0.000	0.000
130	B	192	PHE	0	-0.024	-0.004	43.574	0.001	0.001	0.000	0.000	0.000	0.000
131	B	193	ILE	0	0.038	0.038	37.125	-0.001	-0.001	0.000	0.000	0.000	0.000
132	B	194	ASN	0	-0.038	-0.018	39.315	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	195	PHE	0	0.061	0.023	34.325	0.003	0.003	0.000	0.000	0.000	0.000
134	B	196	PHE	0	-0.037	-0.022	36.438	-0.005	-0.005	0.000	0.000	0.000	0.000
135	B	197	VAL	0	-0.015	-0.007	34.718	0.004	0.004	0.000	0.000	0.000	0.000
136	B	198	GLY	0	0.031	0.029	34.805	-0.005	-0.005	0.000	0.000	0.000	0.000
137	B	199	ASN	0	-0.043	-0.035	34.366	0.010	0.010	0.000	0.000	0.000	0.000
138	B	200	THR	0	-0.002	-0.011	33.601	-0.006	-0.006	0.000	0.000	0.000	0.000
139	B	201	ILE	0	-0.028	-0.022	36.129	0.004	0.004	0.000	0.000	0.000	0.000
140	B	202	ASN	0	-0.013	-0.005	39.026	0.000	0.000	0.000	0.000	0.000	0.000
141	B	203	SER	0	-0.027	-0.027	41.458	0.001	0.001	0.000	0.000	0.000	0.000
142	B	204	SER	0	-0.018	-0.027	42.697	0.002	0.002	0.000	0.000	0.000	0.000
143	B	205	TYR	0	0.036	0.040	45.321	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	206	PHE	0	0.056	-0.062	38.871	0.003	0.003	0.000	0.000	0.000	0.000
145	B	207	PRO	0	-0.036	-0.099	45.000	-0.002	-0.002	0.000	0.000	0.000	0.000
146	B	208	ASP	-1	-0.855	-0.887	46.123	0.039	0.039	0.000	0.000	0.000	0.000
147	B	209	HIS	0	0.057	0.041	44.235	0.002	0.002	0.000	0.000	0.000	0.000
148	B	210	PRO	0	-0.169	0.108	45.345	0.002	0.002	0.000	0.000	0.000	0.000
149	B	211	LEU	0	0.078	0.042	38.453	0.002	0.002	0.000	0.000	0.000	0.000
150	B	212	HIS	0	-0.039	-0.014	41.928	0.000	0.000	0.000	0.000	0.000	0.000
151	B	213	SER	0	-0.063	-0.030	39.454	0.002	0.002	0.000	0.000	0.000	0.000
152	B	214	ILE	0	0.013	0.010	38.598	0.002	0.002	0.000	0.000	0.000	0.000
153	B	215	SER	0	0.007	0.014	39.731	0.000	0.000	0.000	0.000	0.000	0.000
154	B	216	VAL	0	0.018	-0.003	40.138	0.002	0.002	0.000	0.000	0.000	0.000
155	B	217	ARG	1	0.864	0.953	39.552	-0.050	-0.050	0.000	0.000	0.000	0.000
156	B	218	ARG	1	0.890	0.965	41.275	-0.032	-0.032	0.000	0.000	0.000	0.000
157	B	219	LEU	0	0.005	0.006	38.745	0.000	0.000	0.000	0.000	0.000	0.000
158	B	220	LYS	1	0.836	0.919	42.454	-0.049	-0.049	0.000	0.000	0.000	0.000
159	B	221	GLU	-1	-0.851	-0.934	43.900	0.046	0.046	0.000	0.000	0.000	0.000
160	B	222	THR	0	-0.051	-0.046	45.224	0.001	0.001	0.000	0.000	0.000	0.000
161	B	223	LYS	1	0.787	0.875	40.154	-0.061	-0.061	0.000	0.000	0.000	0.000
162	B	224	ASP	-1	-0.831	-0.898	41.516	0.054	0.054	0.000	0.000	0.000	0.000
163	B	225	GLY	0	0.061	0.019	43.143	0.000	0.000	0.000	0.000	0.000	0.000
164	B	226	PHE	0	-0.052	-0.028	37.492	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	227	MET	0	0.014	0.005	43.781	-0.002	-0.002	0.000	0.000	0.000	0.000
166	B	228	PHE	0	0.036	0.026	43.549	0.000	0.000	0.000	0.000	0.000	0.000
167	B	229	LEU	0	-0.043	-0.020	47.564	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	230	THR	0	0.018	-0.003	50.206	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	231	ASP	-1	-0.824	-0.889	50.328	0.021	0.021	0.000	0.000	0.000	0.000
170	B	232	GLN	0	0.000	0.002	49.964	0.000	0.000	0.000	0.000	0.000	0.000
171	B	233	SER	0	-0.034	-0.017	46.393	0.001	0.001	0.000	0.000	0.000	0.000
172	B	234	TYR	0	0.000	-0.028	44.667	0.003	0.003	0.000	0.000	0.000	0.000
173	B	235	ILE	0	-0.033	-0.007	43.887	-0.003	-0.003	0.000	0.000	0.000	0.000
174	B	236	ASP	-1	-0.807	-0.887	43.546	0.029	0.029	0.000	0.000	0.000	0.000
175	B	237	VAL	0	0.012	0.006	42.179	-0.002	-0.002	0.000	0.000	0.000	0.000
176	B	238	LEU	0	0.012	0.017	45.417	0.002	0.002	0.000	0.000	0.000	0.000
177	B	239	PRO	0	0.001	-0.014	47.748	0.000	0.000	0.000	0.000	0.000	0.000
178	B	240	GLU	-1	-0.936	-0.964	48.483	0.008	0.008	0.000	0.000	0.000	0.000
179	B	241	PHE	0	-0.041	-0.039	46.004	-0.002	-0.002	0.000	0.000	0.000	0.000
180	B	242	ARG	1	0.836	0.914	43.375	-0.023	-0.023	0.000	0.000	0.000	0.000
181	B	243	ASP	-1	-0.749	-0.867	42.163	0.021	0.021	0.000	0.000	0.000	0.000
182	B	244	SER	0	-0.058	-0.016	41.919	-0.001	-0.001	0.000	0.000	0.000	0.000
183	B	245	TYR	0	0.019	-0.014	40.191	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	246	PRO	0	-0.003	0.016	36.797	0.001	0.001	0.000	0.000	0.000	0.000
185	B	247	ILE	0	-0.011	-0.020	35.927	-0.004	-0.004	0.000	0.000	0.000	0.000
186	B	248	LYS	1	0.939	0.987	30.016	-0.024	-0.024	0.000	0.000	0.000	0.000
187	B	249	TYR	0	0.052	0.005	32.038	-0.005	-0.005	0.000	0.000	0.000	0.000
188	B	250	VAL	0	-0.039	-0.013	26.615	0.007	0.007	0.000	0.000	0.000	0.000
189	B	251	HIS	0	0.022	0.000	25.561	0.001	0.001	0.000	0.000	0.000	0.000
190	B	252	ALA	0	0.018	0.014	28.548	-0.007	-0.007	0.000	0.000	0.000	0.000
191	B	253	PHE	0	0.002	0.001	29.748	0.005	0.005	0.000	0.000	0.000	0.000
192	B	254	GLU	-1	-0.751	-0.846	31.611	0.033	0.033	0.000	0.000	0.000	0.000
193	B	255	SER	0	-0.036	-0.041	33.485	-0.001	-0.001	0.000	0.000	0.000	0.000
194	B	256	ASN	0	-0.089	-0.064	35.575	-0.004	-0.004	0.000	0.000	0.000	0.000
195	B	257	ASN	0	-0.021	-0.003	38.666	0.000	0.000	0.000	0.000	0.000	0.000
196	B	258	PHE	0	-0.018	0.007	39.135	-0.001	-0.001	0.000	0.000	0.000	0.000
197	B	259	ILE	0	0.006	0.004	36.173	0.003	0.003	0.000	0.000	0.000	0.000
198	B	260	TYR	0	-0.026	-0.039	34.156	-0.005	-0.005	0.000	0.000	0.000	0.000
199	B	261	PHE	0	0.007	0.006	33.510	0.005	0.005	0.000	0.000	0.000	0.000
200	B	262	LEU	0	-0.016	-0.004	29.551	-0.007	-0.007	0.000	0.000	0.000	0.000
201	B	263	THR	0	-0.007	-0.022	31.946	0.004	0.004	0.000	0.000	0.000	0.000
202	B	264	VAL	0	0.010	0.013	30.448	-0.005	-0.005	0.000	0.000	0.000	0.000
203	B	265	GLN	0	-0.003	-0.004	33.547	0.006	0.006	0.000	0.000	0.000	0.000
204	B	266	ARG	1	0.957	0.998	37.075	-0.009	-0.009	0.000	0.000	0.000	0.000
205	B	267	GLU	-1	-0.856	-0.893	39.695	-0.022	-0.022	0.000	0.000	0.000	0.000
206	B	268	THR	0	-0.023	-0.033	41.457	0.001	0.001	0.000	0.000	0.000	0.000
207	B	269	LEU	0	-0.044	-0.028	44.416	0.000	0.000	0.000	0.000	0.000	0.000
208	B	270	ASP	-1	-0.926	-0.964	46.050	-0.006	-0.006	0.000	0.000	0.000	0.000
209	B	271	ALA	0	0.002	0.028	43.520	-0.002	-0.002	0.000	0.000	0.000	0.000
210	B	272	GLN	0	-0.037	-0.023	41.982	0.004	0.004	0.000	0.000	0.000	0.000
211	B	273	THR	0	-0.022	-0.024	38.775	0.000	0.000	0.000	0.000	0.000	0.000
212	B	274	PHE	0	0.001	-0.017	35.262	0.005	0.005	0.000	0.000	0.000	0.000
213	B	275	HIS	0	-0.002	-0.007	36.448	-0.002	-0.002	0.000	0.000	0.000	0.000
214	B	276	THR	0	0.031	0.015	31.781	0.002	0.002	0.000	0.000	0.000	0.000
215	B	277	ARG	1	0.698	0.842	34.315	0.000	0.000	0.000	0.000	0.000	0.000
216	B	278	ILE	0	-0.012	0.001	34.176	0.003	0.003	0.000	0.000	0.000	0.000
217	B	279	ILE	0	-0.027	-0.013	36.242	-0.002	-0.002	0.000	0.000	0.000	0.000
218	B	280	ARG	1	0.864	0.935	37.754	-0.002	-0.002	0.000	0.000	0.000	0.000
219	B	281	PHE	0	0.025	0.018	39.262	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	282	CYS	0	0.000	0.004	41.638	0.001	0.001	0.000	0.000	0.000	0.000
221	B	283	SER	0	-0.007	-0.006	42.789	0.000	0.000	0.000	0.000	0.000	0.000
222	B	284	ILE	0	0.054	0.022	44.750	0.000	0.000	0.000	0.000	0.000	0.000
223	B	285	ASN	0	-0.005	0.014	47.878	0.000	0.000	0.000	0.000	0.000	0.000
224	B	286	SER	0	0.005	-0.038	45.210	0.002	0.002	0.000	0.000	0.000	0.000
225	B	287	GLY	0	-0.021	-0.008	46.719	-0.001	-0.001	0.000	0.000	0.000	0.000
226	B	288	LEU	0	0.038	0.012	43.206	-0.001	-0.001	0.000	0.000	0.000	0.000
227	B	289	HIS	0	-0.008	0.006	45.617	0.000	0.000	0.000	0.000	0.000	0.000
228	B	290	SER	0	-0.002	0.007	46.161	-0.001	-0.001	0.000	0.000	0.000	0.000
229	B	291	TYR	0	-0.020	-0.026	41.530	0.000	0.000	0.000	0.000	0.000	0.000
230	B	292	MET	0	-0.004	0.001	43.402	-0.003	-0.003	0.000	0.000	0.000	0.000
231	B	293	GLU	-1	-0.723	-0.821	40.945	0.008	0.008	0.000	0.000	0.000	0.000
232	B	294	MET	0	-0.037	-0.023	38.983	-0.003	-0.003	0.000	0.000	0.000	0.000
233	B	295	PRO	0	0.031	0.020	38.142	0.001	0.001	0.000	0.000	0.000	0.000
234	B	296	LEU	0	-0.050	-0.026	33.565	-0.001	-0.001	0.000	0.000	0.000	0.000
235	B	297	GLU	-1	-0.826	-0.921	34.421	-0.037	-0.037	0.000	0.000	0.000	0.000
236	B	298	CYS	0	-0.046	-0.006	26.223	-0.005	-0.005	0.000	0.000	0.000	0.000
237	B	299	ILE	0	-0.001	0.012	32.258	-0.003	-0.003	0.000	0.000	0.000	0.000
238	B	300	LEU	0	0.024	0.003	29.987	-0.003	-0.003	0.000	0.000	0.000	0.000
239	B	301	THR	0	-0.037	-0.096	33.259	0.001	0.001	0.000	0.000	0.000	0.000
240	B	311	LYS	1	0.974	1.026	37.350	0.047	0.047	0.000	0.000	0.000	0.000
241	B	312	GLU	-1	-0.828	-0.849	32.673	-0.084	-0.084	0.000	0.000	0.000	0.000
242	B	313	VAL	0	0.030	0.005	34.291	-0.003	-0.003	0.000	0.000	0.000	0.000
243	B	314	PHE	0	-0.027	-0.011	27.775	-0.002	-0.002	0.000	0.000	0.000	0.000
244	B	315	ASN	0	0.020	0.000	31.518	-0.001	-0.001	0.000	0.000	0.000	0.000
245	B	316	ILE	0	0.013	0.028	28.003	0.007	0.007	0.000	0.000	0.000	0.000
246	B	317	LEU	0	-0.029	-0.001	27.370	-0.006	-0.006	0.000	0.000	0.000	0.000
247	B	318	GLN	0	-0.002	-0.005	22.667	0.009	0.009	0.000	0.000	0.000	0.000
248	B	319	ALA	0	0.013	0.000	21.589	0.014	0.014	0.000	0.000	0.000	0.000
249	B	320	ALA	0	-0.006	-0.019	23.562	-0.013	-0.013	0.000	0.000	0.000	0.000
250	B	321	TYR	0	0.030	0.034	21.473	0.015	0.015	0.000	0.000	0.000	0.000
251	B	322	VAL	0	-0.004	-0.010	24.448	-0.013	-0.013	0.000	0.000	0.000	0.000
252	B	323	SER	0	-0.012	0.000	24.081	0.005	0.005	0.000	0.000	0.000	0.000
253	B	324	LYS	1	0.878	0.914	26.783	-0.017	-0.017	0.000	0.000	0.000	0.000
254	B	325	PRO	0	-0.036	0.007	26.553	-0.004	-0.004	0.000	0.000	0.000	0.000
255	B	326	GLY	0	0.048	0.015	26.537	0.003	0.003	0.000	0.000	0.000	0.000
256	B	327	ALA	0	0.033	0.000	27.314	-0.001	-0.001	0.000	0.000	0.000	0.000
257	B	328	GLN	0	-0.057	-0.035	26.680	-0.005	-0.005	0.000	0.000	0.000	0.000
258	B	329	LEU	0	0.006	-0.008	27.568	0.002	0.002	0.000	0.000	0.000	0.000
259	B	330	ALA	0	0.035	0.031	29.916	0.002	0.002	0.000	0.000	0.000	0.000
260	B	331	ARG	1	0.879	0.919	31.558	0.055	0.055	0.000	0.000	0.000	0.000
261	B	332	GLN	0	-0.061	-0.022	30.844	0.001	0.001	0.000	0.000	0.000	0.000
262	B	333	ILE	0	-0.052	-0.035	31.749	0.000	0.000	0.000	0.000	0.000	0.000
263	B	334	GLY	0	-0.019	0.016	35.426	0.003	0.003	0.000	0.000	0.000	0.000
264	B	335	ALA	0	-0.033	-0.002	33.694	0.003	0.003	0.000	0.000	0.000	0.000
265	B	336	SER	0	-0.009	-0.020	35.490	-0.003	-0.003	0.000	0.000	0.000	0.000
266	B	337	LEU	0	0.047	0.000	30.863	0.000	0.000	0.000	0.000	0.000	0.000
267	B	338	ASN	0	0.009	0.019	31.154	-0.001	-0.001	0.000	0.000	0.000	0.000
268	B	339	ASP	-1	-0.782	-0.863	33.232	-0.006	-0.006	0.000	0.000	0.000	0.000
269	B	340	ASP	-1	-0.767	-0.846	31.138	0.014	0.014	0.000	0.000	0.000	0.000
270	B	341	ILE	0	-0.092	-0.059	29.114	-0.005	-0.005	0.000	0.000	0.000	0.000
271	B	342	LEU	0	0.022	0.008	28.150	0.005	0.005	0.000	0.000	0.000	0.000
272	B	343	PHE	0	-0.018	-0.006	24.576	-0.012	-0.012	0.000	0.000	0.000	0.000
273	B	344	ALA	0	0.066	0.037	25.393	0.010	0.010	0.000	0.000	0.000	0.000
274	B	345	VAL	0	0.003	-0.009	21.386	-0.012	-0.012	0.000	0.000	0.000	0.000
275	B	346	PHE	0	0.011	0.002	24.756	0.011	0.011	0.000	0.000	0.000	0.000
276	B	347	ALA	0	0.033	0.012	25.360	-0.013	-0.013	0.000	0.000	0.000	0.000
277	B	348	GLN	0	-0.028	-0.017	27.210	0.004	0.004	0.000	0.000	0.000	0.000
278	B	349	SER	0	0.017	0.015	29.483	-0.003	-0.003	0.000	0.000	0.000	0.000
279	B	350	LYS	1	0.838	0.902	28.787	0.042	0.042	0.000	0.000	0.000	0.000
280	B	351	PRO	0	-0.006	-0.025	33.004	0.003	0.003	0.000	0.000	0.000	0.000
281	B	352	ASP	-1	-0.888	-0.930	36.821	-0.024	-0.024	0.000	0.000	0.000	0.000
282	B	353	SER	0	0.015	0.009	33.641	0.005	0.005	0.000	0.000	0.000	0.000
283	B	354	ALA	0	-0.002	-0.004	32.864	-0.001	-0.001	0.000	0.000	0.000	0.000
284	B	355	GLU	-1	-0.864	-0.908	29.402	-0.028	-0.028	0.000	0.000	0.000	0.000
285	B	356	PRO	0	-0.018	-0.004	25.414	-0.003	-0.003	0.000	0.000	0.000	0.000
286	B	357	MET	0	-0.012	-0.008	27.151	-0.001	-0.001	0.000	0.000	0.000	0.000
287	B	358	ASP	-1	-0.875	-0.940	22.298	-0.125	-0.125	0.000	0.000	0.000	0.000
288	B	359	ARG	1	0.772	0.845	24.270	0.092	0.092	0.000	0.000	0.000	0.000
289	B	360	SER	0	-0.016	-0.016	22.660	0.021	0.021	0.000	0.000	0.000	0.000
290	B	361	ALA	0	-0.035	-0.005	24.730	-0.009	-0.009	0.000	0.000	0.000	0.000
291	B	362	MET	0	-0.048	-0.021	23.339	0.011	0.011	0.000	0.000	0.000	0.000
292	B	364	ALA	0	0.027	0.013	28.424	0.005	0.005	0.000	0.000	0.000	0.000
293	B	365	PHE	0	0.013	-0.012	29.977	-0.001	-0.001	0.000	0.000	0.000	0.000
294	B	366	PRO	0	0.026	0.013	32.618	0.005	0.005	0.000	0.000	0.000	0.000
295	B	367	ILE	0	0.049	0.037	32.477	-0.001	-0.001	0.000	0.000	0.000	0.000
296	B	368	LYS	1	0.887	0.927	36.088	0.006	0.006	0.000	0.000	0.000	0.000
297	B	369	TYR	0	0.004	-0.001	37.462	-0.001	-0.001	0.000	0.000	0.000	0.000
298	B	370	VAL	0	0.059	0.023	36.060	-0.001	-0.001	0.000	0.000	0.000	0.000
299	B	371	ASN	0	0.021	0.002	39.155	0.001	0.001	0.000	0.000	0.000	0.000
300	B	372	ASP	-1	-0.880	-0.916	41.708	-0.013	-0.013	0.000	0.000	0.000	0.000
301	B	373	PHE	0	-0.054	-0.039	41.611	-0.001	-0.001	0.000	0.000	0.000	0.000
302	B	374	PHE	0	0.003	-0.007	39.126	0.000	0.000	0.000	0.000	0.000	0.000
303	B	375	ASN	0	-0.011	0.011	44.603	0.003	0.003	0.000	0.000	0.000	0.000
304	B	376	LYS	1	0.823	0.914	45.752	0.014	0.014	0.000	0.000	0.000	0.000
305	B	377	ILE	0	0.055	0.001	49.579	0.001	0.001	0.000	0.000	0.000	0.000
306	B	378	VAL	0	-0.028	-0.014	51.471	-0.001	-0.001	0.000	0.000	0.000	0.000
307	B	379	ASN	0	0.013	0.026	53.319	-0.001	-0.001	0.000	0.000	0.000	0.000
308	B	380	LYS	1	0.948	0.972	48.463	0.023	0.023	0.000	0.000	0.000	0.000
309	B	381	ASN	0	0.015	0.018	46.149	-0.002	-0.002	0.000	0.000	0.000	0.000
310	B	382	ASN	0	-0.052	-0.040	49.121	0.000	0.000	0.000	0.000	0.000	0.000
311	B	383	VAL	0	-0.005	-0.003	48.814	-0.001	-0.001	0.000	0.000	0.000	0.000
312	B	384	ARG	1	0.855	0.931	46.936	0.006	0.006	0.000	0.000	0.000	0.000
313	B	385	CYS	0	0.001	-0.004	49.907	0.000	0.000	0.000	0.000	0.000	0.000
314	B	386	LEU	0	0.031	0.023	43.933	0.000	0.000	0.000	0.000	0.000	0.000
315	B	387	GLN	0	0.052	0.017	47.456	0.000	0.000	0.000	0.000	0.000	0.000
316	B	388	HIS	0	-0.047	-0.029	42.296	0.001	0.001	0.000	0.000	0.000	0.000
317	B	389	PHE	0	0.014	0.013	46.457	0.002	0.002	0.000	0.000	0.000	0.000
318	B	390	TYR	0	0.035	0.010	48.312	0.001	0.001	0.000	0.000	0.000	0.000
319	B	391	GLY	0	0.097	0.057	50.939	0.000	0.000	0.000	0.000	0.000	0.000
320	B	392	PRO	0	-0.071	-0.046	52.215	-0.001	-0.001	0.000	0.000	0.000	0.000
321	B	393	ASN	0	-0.006	0.014	53.837	-0.001	-0.001	0.000	0.000	0.000	0.000
322	B	414	ASP	-1	-0.955	-0.977	56.426	0.010	0.010	0.000	0.000	0.000	0.000
323	B	415	GLU	-1	-0.932	-0.983	51.286	0.009	0.009	0.000	0.000	0.000	0.000
324	B	416	TYR	0	-0.047	-0.020	51.842	0.000	0.000	0.000	0.000	0.000	0.000
325	B	417	ARG	1	0.821	0.922	47.205	-0.016	-0.016	0.000	0.000	0.000	0.000
326	B	418	THR	0	0.012	-0.018	47.521	-0.001	-0.001	0.000	0.000	0.000	0.000
327	B	419	GLU	-1	-0.789	-0.867	44.281	-0.002	-0.002	0.000	0.000	0.000	0.000
328	B	420	PHE	0	-0.014	-0.006	43.801	-0.001	-0.001	0.000	0.000	0.000	0.000
329	B	421	THR	0	-0.001	-0.003	44.754	0.000	0.000	0.000	0.000	0.000	0.000
330	B	422	THR	0	-0.025	-0.041	44.286	-0.002	-0.002	0.000	0.000	0.000	0.000
331	B	423	ALA	0	0.000	0.034	38.799	0.002	0.002	0.000	0.000	0.000	0.000
332	B	424	LEU	0	-0.018	0.009	37.649	-0.003	-0.003	0.000	0.000	0.000	0.000
333	B	425	GLN	0	-0.004	-0.010	36.514	-0.003	-0.003	0.000	0.000	0.000	0.000
334	B	426	ARG	1	0.801	0.902	33.157	0.038	0.038	0.000	0.000	0.000	0.000
335	B	427	VAL	0	0.028	0.009	33.150	0.000	0.000	0.000	0.000	0.000	0.000
336	B	428	ASP	-1	-0.727	-0.877	26.844	-0.112	-0.112	0.000	0.000	0.000	0.000
337	B	429	LEU	0	-0.075	-0.037	26.687	-0.002	-0.002	0.000	0.000	0.000	0.000
338	B	430	PHE	0	-0.026	-0.018	21.469	-0.010	-0.010	0.000	0.000	0.000	0.000
339	B	431	MET	0	-0.066	-0.024	25.805	-0.013	-0.013	0.000	0.000	0.000	0.000
340	B	432	GLY	0	0.071	0.026	27.613	-0.003	-0.003	0.000	0.000	0.000	0.000
341	B	433	GLN	0	-0.088	-0.050	21.294	0.004	0.004	0.000	0.000	0.000	0.000
342	B	434	PHE	0	-0.039	-0.040	18.053	-0.024	-0.024	0.000	0.000	0.000	0.000
343	B	435	SER	0	0.098	0.040	22.572	0.015	0.015	0.000	0.000	0.000	0.000
344	B	436	GLU	-1	-0.982	-0.980	23.799	-0.139	-0.139	0.000	0.000	0.000	0.000
345	B	437	VAL	0	0.023	0.023	17.651	-0.027	-0.027	0.000	0.000	0.000	0.000
346	B	438	LEU	0	0.026	0.030	19.946	0.021	0.021	0.000	0.000	0.000	0.000
347	B	439	LEU	0	-0.078	-0.044	18.034	-0.009	-0.009	0.000	0.000	0.000	0.000
348	B	440	THR	0	-0.023	-0.035	17.268	0.006	0.006	0.000	0.000	0.000	0.000
349	B	441	SER	0	-0.027	-0.031	16.034	0.027	0.027	0.000	0.000	0.000	0.000
350	B	442	ILE	0	-0.036	-0.010	17.718	-0.034	-0.034	0.000	0.000	0.000	0.000
351	B	443	SER	0	0.028	0.026	16.766	0.043	0.043	0.000	0.000	0.000	0.000
352	B	444	THR	0	-0.033	-0.024	19.164	-0.029	-0.029	0.000	0.000	0.000	0.000
353	B	445	PHE	0	0.013	0.011	15.420	0.016	0.016	0.000	0.000	0.000	0.000
354	B	446	ILE	0	-0.002	0.004	20.429	-0.021	-0.021	0.000	0.000	0.000	0.000
355	B	447	LYS	1	0.794	0.916	15.654	0.051	0.051	0.000	0.000	0.000	0.000
356	B	448	GLY	0	-0.005	0.001	21.366	-0.013	-0.013	0.000	0.000	0.000	0.000
357	B	449	ASP	-1	-0.800	-0.894	24.509	-0.050	-0.050	0.000	0.000	0.000	0.000
358	B	450	LEU	0	-0.081	-0.048	22.015	-0.001	-0.001	0.000	0.000	0.000	0.000
359	B	451	THR	0	0.064	0.023	23.164	0.012	0.012	0.000	0.000	0.000	0.000
360	B	452	ILE	0	-0.057	-0.017	16.804	-0.023	-0.023	0.000	0.000	0.000	0.000
361	B	453	ALA	0	0.070	0.037	19.225	0.024	0.024	0.000	0.000	0.000	0.000
362	B	454	ASN	0	-0.013	-0.020	13.482	-0.063	-0.063	0.000	0.000	0.000	0.000
363	B	455	LEU	0	-0.006	0.001	15.163	0.042	0.042	0.000	0.000	0.000	0.000
364	B	456	GLY	0	0.054	0.011	13.540	-0.010	-0.010	0.000	0.000	0.000	0.000
365	B	457	THR	0	-0.026	0.007	13.781	-0.001	-0.001	0.000	0.000	0.000	0.000
366	B	458	SER	0	0.043	0.027	15.353	0.017	0.017	0.000	0.000	0.000	0.000
367	B	459	GLU	-1	-0.932	-0.980	14.805	-0.271	-0.271	0.000	0.000	0.000	0.000
368	B	460	GLY	0	0.024	0.035	11.127	-0.040	-0.040	0.000	0.000	0.000	0.000
369	B	461	ARG	1	0.882	0.914	9.537	0.623	0.623	0.000	0.000	0.000	0.000
370	B	462	PHE	0	0.044	0.040	8.481	0.135	0.135	0.000	0.000	0.000	0.000
371	B	463	MET	0	-0.026	-0.021	10.152	-0.227	-0.227	0.000	0.000	0.000	0.000
372	B	464	GLN	0	-0.021	0.003	11.436	0.043	0.043	0.000	0.000	0.000	0.000
373	B	465	VAL	0	0.030	-0.002	14.817	-0.054	-0.054	0.000	0.000	0.000	0.000
374	B	466	VAL	0	-0.033	-0.011	18.352	0.034	0.034	0.000	0.000	0.000	0.000
375	B	467	VAL	0	0.046	0.024	21.369	-0.006	-0.006	0.000	0.000	0.000	0.000
376	B	468	SER	0	-0.040	-0.035	24.141	0.015	0.015	0.000	0.000	0.000	0.000
377	B	469	ARG	1	0.969	0.991	27.676	0.056	0.056	0.000	0.000	0.000	0.000
378	B	470	SER	0	-0.083	-0.045	30.616	0.003	0.003	0.000	0.000	0.000	0.000
379	B	471	GLY	0	0.045	0.018	29.136	0.002	0.002	0.000	0.000	0.000	0.000
380	B	472	PRO	0	0.032	0.039	24.508	-0.001	-0.001	0.000	0.000	0.000	0.000
381	B	473	SER	0	-0.047	-0.021	22.248	0.002	0.002	0.000	0.000	0.000	0.000
382	B	474	THR	0	0.008	-0.001	17.854	-0.003	-0.003	0.000	0.000	0.000	0.000
383	B	475	PRO	0	-0.002	0.002	15.452	0.003	0.003	0.000	0.000	0.000	0.000
384	B	476	HIS	0	0.014	0.018	13.675	-0.072	-0.072	0.000	0.000	0.000	0.000
385	B	477	VAL	0	-0.042	-0.012	9.198	-0.099	-0.099	0.000	0.000	0.000	0.000
386	B	478	ASN	0	0.044	0.004	9.995	0.070	0.070	0.000	0.000	0.000	0.000
387	B	479	PHE	0	-0.041	-0.014	3.574	-0.330	-0.068	0.002	-0.035	-0.229	0.000
388	B	480	LEU	0	0.016	0.020	6.582	0.364	0.364	0.000	0.000	0.000	0.000
389	B	481	LEU	0	-0.038	0.002	5.012	-0.885	-0.885	0.000	0.000	0.000	0.000
390	B	482	ASP	-1	-0.803	-0.894	6.410	0.307	0.307	0.000	0.000	0.000	0.000
391	B	483	SER	0	0.067	0.023	8.524	-0.039	-0.039	0.000	0.000	0.000	0.000
392	B	484	HIS	0	-0.078	-0.023	11.887	0.011	0.011	0.000	0.000	0.000	0.000
393	B	485	PRO	0	0.021	0.014	12.682	-0.018	-0.018	0.000	0.000	0.000	0.000
394	B	486	VAL	0	-0.018	0.004	11.791	0.058	0.058	0.000	0.000	0.000	0.000
395	B	487	SER	0	0.041	0.041	14.372	-0.037	-0.037	0.000	0.000	0.000	0.000
396	B	488	PRO	0	0.025	-0.001	16.788	0.011	0.011	0.000	0.000	0.000	0.000
397	B	489	GLU	-1	-0.879	-0.912	18.714	0.098	0.098	0.000	0.000	0.000	0.000
398	B	490	VAL	0	-0.043	-0.023	15.818	0.042	0.042	0.000	0.000	0.000	0.000
399	B	491	ILE	0	0.026	0.014	16.520	-0.022	-0.022	0.000	0.000	0.000	0.000
400	B	492	VAL	0	-0.041	-0.043	16.398	0.021	0.021	0.000	0.000	0.000	0.000
401	B	493	GLU	-1	-0.818	-0.884	16.829	0.077	0.077	0.000	0.000	0.000	0.000
402	B	494	HIS	0	0.004	-0.017	17.002	0.002	0.002	0.000	0.000	0.000	0.000
403	B	495	THR	0	0.004	0.011	19.045	-0.012	-0.012	0.000	0.000	0.000	0.000
404	B	496	LEU	0	0.016	-0.004	20.919	-0.009	-0.009	0.000	0.000	0.000	0.000
405	B	497	ASN	0	-0.059	-0.035	22.650	0.001	0.001	0.000	0.000	0.000	0.000
406	B	498	GLN	0	0.029	0.038	17.219	-0.008	-0.008	0.000	0.000	0.000	0.000
407	B	499	ASN	0	-0.022	-0.036	14.826	-0.023	-0.023	0.000	0.000	0.000	0.000
408	B	500	GLY	0	0.127	0.065	14.906	-0.014	-0.014	0.000	0.000	0.000	0.000
409	B	501	TYR	0	-0.142	-0.121	11.453	0.015	0.015	0.000	0.000	0.000	0.000
410	B	502	THR	0	-0.003	-0.011	11.746	-0.068	-0.068	0.000	0.000	0.000	0.000
411	B	503	LEU	0	0.004	0.017	11.519	0.148	0.148	0.000	0.000	0.000	0.000
412	B	504	VAL	0	-0.009	-0.013	10.641	-0.119	-0.119	0.000	0.000	0.000	0.000
413	B	505	ILE	0	0.056	0.030	11.395	0.187	0.187	0.000	0.000	0.000	0.000
414	B	506	THR	0	-0.053	-0.060	9.765	-0.066	-0.066	0.000	0.000	0.000	0.000
415	B	507	GLY	0	0.045	0.037	12.376	0.051	0.051	0.000	0.000	0.000	0.000
416	B	508	LYS	1	0.898	0.943	14.533	-0.315	-0.315	0.000	0.000	0.000	0.000
417	B	509	LYS	1	0.861	0.939	6.212	-1.312	-1.312	0.000	0.000	0.000	0.000
418	B	510	ILE	0	0.047	0.038	11.185	-0.108	-0.108	0.000	0.000	0.000	0.000
419	B	511	THR	0	-0.037	-0.028	5.586	0.498	0.498	0.000	0.000	0.000	0.000
420	B	512	LYS	1	0.850	0.930	8.083	-0.652	-0.652	0.000	0.000	0.000	0.000
421	B	513	ILE	0	-0.033	-0.027	7.086	0.248	0.248	0.000	0.000	0.000	0.000
422	B	514	PRO	0	0.054	0.025	6.805	-0.166	-0.166	0.000	0.000	0.000	0.000
423	B	515	LEU	0	0.015	0.032	9.782	-0.049	-0.049	0.000	0.000	0.000	0.000
424	B	516	ASN	0	-0.016	-0.027	11.736	-0.009	-0.009	0.000	0.000	0.000	0.000
425	B	517	GLY	0	-0.027	-0.003	10.254	-0.060	-0.060	0.000	0.000	0.000	0.000
426	B	518	LEU	0	0.020	-0.001	4.854	0.027	0.027	0.000	0.000	0.000	0.000
427	B	519	GLY	0	0.027	0.022	7.980	-0.203	-0.203	0.000	0.000	0.000	0.000
428	B	520	CYS	0	-0.016	-0.013	10.263	-0.034	-0.034	0.000	0.000	0.000	0.000
429	B	521	ARG	1	0.869	0.902	10.062	0.398	0.398	0.000	0.000	0.000	0.000
430	B	522	HIS	1	0.870	0.956	9.471	0.887	0.887	0.000	0.000	0.000	0.000
431	B	523	PHE	0	-0.033	-0.016	11.814	-0.003	-0.003	0.000	0.000	0.000	0.000
432	B	524	GLN	0	0.053	0.035	15.470	0.075	0.075	0.000	0.000	0.000	0.000
433	B	525	SER	0	0.004	0.006	17.759	0.028	0.028	0.000	0.000	0.000	0.000
434	B	526	CYS	0	0.075	0.040	20.648	-0.024	-0.024	0.000	0.000	0.000	0.000
435	B	527	SER	0	0.015	-0.036	22.991	0.012	0.012	0.000	0.000	0.000	0.000
436	B	528	GLN	0	-0.014	-0.007	17.826	-0.034	-0.034	0.000	0.000	0.000	0.000
437	B	529	CYS	0	-0.063	0.012	16.305	0.028	0.028	0.000	0.000	0.000	0.000
438	B	530	LEU	0	-0.029	-0.009	19.160	0.012	0.012	0.000	0.000	0.000	0.000
439	B	531	SER	0	-0.105	-0.068	20.925	0.029	0.029	0.000	0.000	0.000	0.000
440	B	532	ALA	0	-0.033	0.006	17.177	0.010	0.010	0.000	0.000	0.000	0.000
441	B	533	PRO	0	0.036	0.014	17.352	0.026	0.026	0.000	0.000	0.000	0.000
442	B	534	PRO	0	0.043	0.012	18.725	-0.010	-0.010	0.000	0.000	0.000	0.000
443	B	535	PHE	0	-0.009	0.000	15.123	-0.003	-0.003	0.000	0.000	0.000	0.000
444	B	536	VAL	0	-0.023	-0.015	13.390	0.000	0.000	0.000	0.000	0.000	0.000
445	B	537	GLN	0	-0.029	-0.009	15.434	-0.024	-0.024	0.000	0.000	0.000	0.000
446	B	539	GLY	0	0.069	0.018	17.980	0.029	0.029	0.000	0.000	0.000	0.000
447	B	540	TRP	0	-0.003	-0.013	19.289	-0.035	-0.035	0.000	0.000	0.000	0.000
448	B	541	CYS	0	-0.076	-0.035	18.626	0.013	0.013	0.000	0.000	0.000	0.000
449	B	542	HIS	0	0.039	0.027	22.982	0.000	0.000	0.000	0.000	0.000	0.000
450	B	543	ASP	-1	-0.808	-0.888	22.129	-0.238	-0.238	0.000	0.000	0.000	0.000
451	B	544	LYS	1	0.832	0.905	17.333	0.228	0.228	0.000	0.000	0.000	0.000
452	B	546	VAL	0	-0.029	-0.026	14.494	-0.062	-0.062	0.000	0.000	0.000	0.000
453	B	547	ARG	1	0.903	0.928	14.173	0.203	0.203	0.000	0.000	0.000	0.000
454	B	548	SER	0	0.000	-0.006	16.783	0.011	0.011	0.000	0.000	0.000	0.000
455	B	549	GLU	-1	-0.822	-0.909	17.396	-0.153	-0.153	0.000	0.000	0.000	0.000
456	B	550	GLU	-1	-0.882	-0.924	14.196	-0.265	-0.265	0.000	0.000	0.000	0.000
457	B	552	LEU	0	0.026	0.007	20.650	0.014	0.014	0.000	0.000	0.000	0.000
458	B	553	SER	0	0.029	0.024	23.504	0.011	0.011	0.000	0.000	0.000	0.000
459	B	554	GLY	0	0.051	0.015	25.909	-0.008	-0.008	0.000	0.000	0.000	0.000
460	B	555	THR	0	-0.069	-0.053	26.433	0.009	0.009	0.000	0.000	0.000	0.000
461	B	556	TRP	0	0.000	0.036	19.717	0.003	0.003	0.000	0.000	0.000	0.000
462	B	557	THR	0	0.005	0.009	24.417	0.015	0.015	0.000	0.000	0.000	0.000
463	B	558	GLN	0	0.009	-0.016	21.381	-0.002	-0.002	0.000	0.000	0.000	0.000
464	B	559	GLN	0	-0.100	-0.062	25.087	0.004	0.004	0.000	0.000	0.000	0.000
465	B	560	ILE	0	-0.046	-0.017	28.007	0.004	0.004	0.000	0.000	0.000	0.000
466	B	562	LEU	0	0.013	0.015	28.787	0.012	0.012	0.000	0.000	0.000	0.000
467	B	563	PRO	0	0.000	0.018	30.130	-0.010	-0.010	0.000	0.000	0.000	0.000
468	B	564	ALA	0	0.034	0.009	29.959	0.004	0.004	0.000	0.000	0.000	0.000
469	B	565	ILE	0	-0.032	-0.011	31.504	-0.007	-0.007	0.000	0.000	0.000	0.000
470	B	566	TYR	0	-0.009	-0.005	29.896	-0.003	-0.003	0.000	0.000	0.000	0.000
471	B	567	LYS	1	0.844	0.924	33.057	0.112	0.112	0.000	0.000	0.000	0.000
472	B	568	VAL	0	-0.011	-0.005	35.900	-0.001	-0.001	0.000	0.000	0.000	0.000
473	B	569	PHE	0	-0.037	0.037	34.786	0.003	0.003	0.000	0.000	0.000	0.000
474	B	570	PRO	0	0.084	0.009	40.094	-0.001	-0.001	0.000	0.000	0.000	0.000
475	B	571	ASN	0	0.057	0.008	42.035	-0.005	-0.005	0.000	0.000	0.000	0.000
476	B	572	SER	0	0.006	0.012	44.083	0.000	0.000	0.000	0.000	0.000	0.000
477	B	573	ALA	0	0.003	-0.010	47.102	-0.002	-0.002	0.000	0.000	0.000	0.000
478	B	574	PRO	0	0.016	0.005	49.549	0.001	0.001	0.000	0.000	0.000	0.000
479	B	575	LEU	0	-0.013	0.017	52.893	-0.001	-0.001	0.000	0.000	0.000	0.000
480	B	576	GLU	-1	-0.768	-0.891	54.510	-0.050	-0.050	0.000	0.000	0.000	0.000
481	B	577	GLY	0	-0.023	0.000	52.583	-0.001	-0.001	0.000	0.000	0.000	0.000
482	B	578	GLY	0	0.053	0.037	50.120	-0.002	-0.002	0.000	0.000	0.000	0.000
483	B	579	THR	0	-0.064	-0.042	46.602	-0.001	-0.001	0.000	0.000	0.000	0.000
484	B	580	ARG	1	0.962	0.969	42.209	0.074	0.074	0.000	0.000	0.000	0.000
485	B	581	LEU	0	0.013	0.016	41.313	-0.001	-0.001	0.000	0.000	0.000	0.000
486	B	582	THR	0	-0.054	-0.032	35.609	-0.003	-0.003	0.000	0.000	0.000	0.000
487	B	583	ILE	0	-0.016	-0.016	35.676	-0.001	-0.001	0.000	0.000	0.000	0.000
488	B	584	CYS	0	0.003	0.002	31.682	-0.003	-0.003	0.000	0.000	0.000	0.000
489	B	585	GLY	0	0.019	-0.012	30.464	0.007	0.007	0.000	0.000	0.000	0.000
490	B	586	TRP	0	0.029	0.017	25.135	-0.007	-0.007	0.000	0.000	0.000	0.000
491	B	587	ASP	-1	-0.781	-0.868	25.804	-0.218	-0.218	0.000	0.000	0.000	0.000
492	B	588	PHE	0	0.018	0.023	28.588	0.013	0.013	0.000	0.000	0.000	0.000
493	B	589	GLY	0	0.016	-0.001	30.315	0.011	0.011	0.000	0.000	0.000	0.000
494	B	590	PHE	0	0.006	0.008	30.954	0.000	0.000	0.000	0.000	0.000	0.000
495	B	591	ARG	1	0.987	1.004	25.586	0.153	0.153	0.000	0.000	0.000	0.000
496	B	592	ARG	1	0.900	0.950	30.157	0.109	0.109	0.000	0.000	0.000	0.000
497	B	593	ASN	0	0.017	-0.014	31.083	-0.003	-0.003	0.000	0.000	0.000	0.000
498	B	594	ASN	0	-0.022	-0.022	26.129	-0.007	-0.007	0.000	0.000	0.000	0.000
499	B	595	LYS	1	0.958	0.997	26.076	0.117	0.117	0.000	0.000	0.000	0.000
500	B	596	PHE	0	0.053	0.021	24.730	0.007	0.007	0.000	0.000	0.000	0.000
501	B	597	ASP	-1	-0.805	-0.890	28.961	-0.112	-0.112	0.000	0.000	0.000	0.000
502	B	598	LEU	0	0.035	0.012	31.833	0.001	0.001	0.000	0.000	0.000	0.000
503	B	599	LYS	1	0.815	0.911	34.527	0.108	0.108	0.000	0.000	0.000	0.000
504	B	600	LYS	1	0.847	0.919	36.823	0.099	0.099	0.000	0.000	0.000	0.000
505	B	601	THR	0	-0.008	0.005	34.767	0.004	0.004	0.000	0.000	0.000	0.000
506	B	602	ARG	1	0.880	0.942	37.759	0.089	0.089	0.000	0.000	0.000	0.000
507	B	603	VAL	0	0.047	0.015	39.350	-0.005	-0.005	0.000	0.000	0.000	0.000
508	B	604	LEU	0	-0.010	0.001	41.886	0.004	0.004	0.000	0.000	0.000	0.000
509	B	605	LEU	0	0.008	0.001	44.593	-0.004	-0.004	0.000	0.000	0.000	0.000
510	B	606	GLY	0	0.022	0.012	46.786	0.004	0.004	0.000	0.000	0.000	0.000
511	B	607	ASN	0	-0.049	-0.032	48.794	0.001	0.001	0.000	0.000	0.000	0.000
512	B	608	GLU	-1	-0.847	-0.917	50.608	-0.058	-0.058	0.000	0.000	0.000	0.000
513	B	609	SER	0	-0.070	-0.018	46.988	-0.004	-0.004	0.000	0.000	0.000	0.000
514	B	610	CYS	0	0.020	0.020	38.652	0.002	0.002	0.000	0.000	0.000	0.000
515	B	611	THR	0	-0.021	-0.017	43.962	-0.002	-0.002	0.000	0.000	0.000	0.000
516	B	612	LEU	0	-0.009	-0.008	38.284	-0.002	-0.002	0.000	0.000	0.000	0.000
517	B	613	THR	0	0.015	0.011	39.896	0.004	0.004	0.000	0.000	0.000	0.000
518	B	614	LEU	0	0.027	-0.012	37.196	-0.005	-0.005	0.000	0.000	0.000	0.000
519	B	615	SER	0	-0.014	0.003	36.210	-0.005	-0.005	0.000	0.000	0.000	0.000
520	B	616	GLU	-1	-0.873	-0.917	36.000	-0.103	-0.103	0.000	0.000	0.000	0.000
521	B	617	SER	0	-0.050	-0.013	34.255	-0.004	-0.004	0.000	0.000	0.000	0.000
522	B	618	THR	0	0.047	0.005	28.834	-0.004	-0.004	0.000	0.000	0.000	0.000
523	B	619	MET	0	-0.024	0.004	26.756	0.013	0.013	0.000	0.000	0.000	0.000
524	B	620	ASN	0	0.027	0.002	24.703	-0.006	-0.006	0.000	0.000	0.000	0.000
525	B	621	THR	0	-0.062	-0.023	28.978	0.002	0.002	0.000	0.000	0.000	0.000
526	B	622	LEU	0	0.028	0.024	32.184	0.003	0.003	0.000	0.000	0.000	0.000
527	B	623	LYS	1	0.902	0.943	35.691	0.116	0.116	0.000	0.000	0.000	0.000
528	B	625	THR	0	-0.015	-0.006	42.212	-0.001	-0.001	0.000	0.000	0.000	0.000
529	B	626	VAL	0	-0.019	-0.025	45.261	0.000	0.000	0.000	0.000	0.000	0.000
530	B	627	GLY	0	0.006	0.028	47.644	0.001	0.001	0.000	0.000	0.000	0.000
531	B	628	PRO	0	0.032	0.013	51.344	0.001	0.001	0.000	0.000	0.000	0.000
532	B	629	ALA	0	0.003	0.010	52.822	-0.002	-0.002	0.000	0.000	0.000	0.000
533	B	630	MET	0	-0.019	-0.005	53.529	0.001	0.001	0.000	0.000	0.000	0.000
534	B	631	ASN	0	-0.023	-0.015	55.964	0.003	0.003	0.000	0.000	0.000	0.000
535	B	632	LYS	1	0.828	0.895	56.552	0.046	0.046	0.000	0.000	0.000	0.000
536	B	633	HIS	0	0.085	0.054	53.580	0.001	0.001	0.000	0.000	0.000	0.000
537	B	634	PHE	0	-0.029	-0.036	52.324	0.000	0.000	0.000	0.000	0.000	0.000
538	B	635	ASN	0	-0.056	-0.034	48.625	-0.003	-0.003	0.000	0.000	0.000	0.000
539	B	636	MET	0	-0.013	0.018	48.377	0.001	0.001	0.000	0.000	0.000	0.000
540	B	637	SER	0	0.011	-0.006	44.702	-0.004	-0.004	0.000	0.000	0.000	0.000
541	B	638	ILE	0	-0.037	-0.024	41.257	0.002	0.002	0.000	0.000	0.000	0.000
542	B	639	ILE	0	-0.025	-0.016	41.250	-0.004	-0.004	0.000	0.000	0.000	0.000
543	B	640	ILE	0	-0.006	0.005	36.262	0.001	0.001	0.000	0.000	0.000	0.000
544	B	641	SER	0	0.023	0.011	37.766	-0.004	-0.004	0.000	0.000	0.000	0.000
545	B	642	ASN	0	0.059	0.015	31.707	0.011	0.011	0.000	0.000	0.000	0.000
546	B	643	GLY	0	-0.045	-0.028	35.320	-0.001	-0.001	0.000	0.000	0.000	0.000
547	B	644	HIS	0	-0.062	-0.031	30.856	0.002	0.002	0.000	0.000	0.000	0.000
548	B	645	GLY	0	0.042	0.017	35.438	0.005	0.005	0.000	0.000	0.000	0.000
549	B	646	THR	0	-0.025	-0.013	36.739	-0.001	-0.001	0.000	0.000	0.000	0.000
550	B	647	THR	0	-0.027	0.007	34.878	-0.003	-0.003	0.000	0.000	0.000	0.000
551	B	648	GLN	0	0.038	-0.004	37.560	0.001	0.001	0.000	0.000	0.000	0.000
552	B	649	TYR	0	0.055	0.019	37.408	-0.005	-0.005	0.000	0.000	0.000	0.000
553	B	650	SER	0	-0.023	0.007	40.884	0.003	0.003	0.000	0.000	0.000	0.000
554	B	651	THR	0	-0.007	-0.003	42.718	-0.001	-0.001	0.000	0.000	0.000	0.000
555	B	652	PHE	0	0.072	0.042	44.335	0.002	0.002	0.000	0.000	0.000	0.000
556	B	653	SER	0	0.019	0.012	45.946	0.003	0.003	0.000	0.000	0.000	0.000
557	B	654	TYR	0	0.017	-0.003	49.641	-0.002	-0.002	0.000	0.000	0.000	0.000
558	B	655	VAL	0	-0.016	-0.008	51.474	0.002	0.002	0.000	0.000	0.000	0.000
559	B	656	ASP	-1	-0.853	-0.949	53.827	-0.048	-0.048	0.000	0.000	0.000	0.000
560	B	657	PRO	0	-0.045	-0.002	54.849	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)