FMO DATABASE

FMODB ID: 5N25Z

Calculation Name: 4WVM-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4WVM

Chain ID: B

ChEMBL ID:

UniProt ID: Q98989

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

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	637
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-12782285.155213
FMO2-HF: Nuclear repulsion	12527116.970664
FMO2-HF: Total energy	-255168.184549
FMO2-MP2: Total energy	-255910.023832

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:4:ASP)

Summations of interaction energy for fragment #1(B:4:ASP)

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.
33.634	35.337	4.868	-2.661	-3.912	0.014

Interaction energy analysis for fragmet #1(B:4:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.978 / q_NPA : -0.995

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	6	LEU	0	0.003	0.003	3.804	1.316	3.454	-0.013	-0.835	-1.291	0.005
4	B	7	VAL	0	-0.022	-0.026	5.978	-3.873	-3.873	0.000	0.000	0.000	0.000
5	B	8	VAL	0	0.014	0.014	9.693	0.182	0.182	0.000	0.000	0.000	0.000
6	B	9	ALA	0	0.061	0.039	12.000	-1.213	-1.213	0.000	0.000	0.000	0.000
7	B	10	ALA	0	0.010	-0.002	15.781	0.071	0.071	0.000	0.000	0.000	0.000
8	B	11	LEU	0	0.032	0.015	17.995	-0.380	-0.380	0.000	0.000	0.000	0.000
9	B	12	GLY	0	0.084	0.046	20.604	-0.455	-0.455	0.000	0.000	0.000	0.000
10	B	13	ARG	1	0.826	0.910	15.219	-19.421	-19.421	0.000	0.000	0.000	0.000
11	B	14	PRO	0	0.004	-0.003	21.423	0.339	0.339	0.000	0.000	0.000	0.000
12	B	15	PHE	0	0.032	0.014	15.118	0.537	0.537	0.000	0.000	0.000	0.000
13	B	16	THR	0	-0.029	-0.040	19.338	-0.762	-0.762	0.000	0.000	0.000	0.000
14	B	17	LEU	0	0.023	-0.018	17.846	0.678	0.678	0.000	0.000	0.000	0.000
15	B	18	GLY	0	0.054	0.053	15.965	0.905	0.905	0.000	0.000	0.000	0.000
16	B	19	MET	0	-0.079	-0.019	15.206	-1.026	-1.026	0.000	0.000	0.000	0.000
17	B	20	DLE	0	0.050	0.027	13.368	1.500	1.500	0.000	0.000	0.000	0.000
18	B	21	TYR	0	-0.001	-0.014	11.028	-2.117	-2.117	0.000	0.000	0.000	0.000
19	B	22	ASP	-1	-0.727	-0.866	11.345	27.522	27.522	0.000	0.000	0.000	0.000
20	B	23	ALA	0	-0.033	-0.007	8.145	-0.245	-0.245	0.000	0.000	0.000	0.000
21	B	24	ARG	1	0.794	0.906	10.146	-24.116	-24.116	0.000	0.000	0.000	0.000
22	B	25	ASN	0	-0.015	-0.022	12.185	-0.683	-0.683	0.000	0.000	0.000	0.000
23	B	26	ASP	-1	-0.824	-0.877	14.536	16.775	16.775	0.000	0.000	0.000	0.000
24	B	27	LYS	1	0.869	0.925	15.447	-14.974	-14.974	0.000	0.000	0.000	0.000
25	B	28	LEU	0	-0.032	-0.011	16.413	-1.156	-1.156	0.000	0.000	0.000	0.000
26	B	29	ILE	0	-0.004	0.001	18.506	0.025	0.025	0.000	0.000	0.000	0.000
27	B	46	GLU	-1	-0.796	-0.866	22.313	12.447	12.447	0.000	0.000	0.000	0.000
28	B	47	SER	0	-0.057	-0.027	20.760	-0.536	-0.536	0.000	0.000	0.000	0.000
29	B	48	SER	0	0.020	0.005	22.807	-0.024	-0.024	0.000	0.000	0.000	0.000
30	B	49	GLN	0	-0.059	-0.044	20.272	0.601	0.601	0.000	0.000	0.000	0.000
31	B	50	PRO	0	0.014	0.018	23.733	0.135	0.135	0.000	0.000	0.000	0.000
32	B	51	SER	0	-0.011	-0.014	24.864	0.053	0.053	0.000	0.000	0.000	0.000
33	B	52	SER	0	-0.009	-0.004	26.931	-0.095	-0.095	0.000	0.000	0.000	0.000
34	B	53	ALA	0	0.028	0.019	27.498	0.012	0.012	0.000	0.000	0.000	0.000
35	B	54	PHE	0	-0.014	-0.005	29.632	-0.014	-0.014	0.000	0.000	0.000	0.000
36	B	55	GLU	-1	-0.909	-0.950	26.394	11.839	11.839	0.000	0.000	0.000	0.000
37	B	56	ILE	0	-0.029	-0.008	30.433	-0.092	-0.092	0.000	0.000	0.000	0.000
38	B	57	ILE	0	0.009	0.015	28.048	0.022	0.022	0.000	0.000	0.000	0.000
39	B	58	ALA	0	0.010	0.004	31.911	-0.186	-0.186	0.000	0.000	0.000	0.000
40	B	59	SER	0	-0.050	-0.035	30.471	-0.104	-0.104	0.000	0.000	0.000	0.000
41	B	60	ASP	-1	-0.762	-0.865	29.839	10.414	10.414	0.000	0.000	0.000	0.000
42	B	61	SER	0	-0.034	-0.021	27.342	0.277	0.277	0.000	0.000	0.000	0.000
43	B	62	THR	0	0.077	0.018	22.512	0.241	0.241	0.000	0.000	0.000	0.000
44	B	63	ASP	-1	-0.770	-0.847	22.097	14.846	14.846	0.000	0.000	0.000	0.000
45	B	64	ASP	-1	-0.787	-0.849	22.806	11.713	11.713	0.000	0.000	0.000	0.000
46	B	65	LYS	1	0.787	0.890	24.589	-10.768	-10.768	0.000	0.000	0.000	0.000
47	B	66	SER	0	-0.056	-0.054	19.265	0.499	0.499	0.000	0.000	0.000	0.000
48	B	67	SER	0	-0.043	-0.031	19.937	0.772	0.772	0.000	0.000	0.000	0.000
49	B	68	LEU	0	0.015	0.027	21.612	0.175	0.175	0.000	0.000	0.000	0.000
50	B	69	MET	0	-0.082	-0.021	20.584	0.044	0.044	0.000	0.000	0.000	0.000
51	B	70	ASP	-1	-0.892	-0.932	17.063	16.347	16.347	0.000	0.000	0.000	0.000
52	B	71	ILE	0	-0.029	-0.006	15.844	1.195	1.195	0.000	0.000	0.000	0.000
53	B	72	GLU	-1	-0.814	-0.919	10.681	23.101	23.101	0.000	0.000	0.000	0.000
54	B	73	ALA	0	-0.024	-0.024	12.977	-0.670	-0.670	0.000	0.000	0.000	0.000
55	B	74	SER	0	0.023	0.006	9.671	-1.876	-1.876	0.000	0.000	0.000	0.000
56	B	75	LEU	0	0.052	0.039	12.601	-1.237	-1.237	0.000	0.000	0.000	0.000
57	B	76	LYS	1	0.886	0.923	14.411	-17.323	-17.323	0.000	0.000	0.000	0.000
58	B	77	ALA	0	-0.014	-0.011	15.910	-1.027	-1.027	0.000	0.000	0.000	0.000
59	B	78	SER	0	0.011	0.004	15.055	-0.401	-0.401	0.000	0.000	0.000	0.000
60	B	79	PHE	0	-0.020	-0.009	17.591	-0.645	-0.645	0.000	0.000	0.000	0.000
61	B	80	LEU	0	-0.032	-0.014	20.141	-0.784	-0.784	0.000	0.000	0.000	0.000
62	B	81	GLY	0	-0.014	-0.018	20.881	-0.669	-0.669	0.000	0.000	0.000	0.000
63	B	82	GLY	0	-0.020	-0.007	22.176	-0.393	-0.393	0.000	0.000	0.000	0.000
64	B	83	LEU	0	-0.049	-0.009	17.864	-0.339	-0.339	0.000	0.000	0.000	0.000
65	B	84	VAL	0	-0.062	-0.021	17.443	0.186	0.186	0.000	0.000	0.000	0.000
66	B	85	GLU	-1	-0.927	-0.947	20.235	11.809	11.809	0.000	0.000	0.000	0.000
67	B	86	VAL	0	-0.027	-0.030	21.895	0.609	0.609	0.000	0.000	0.000	0.000
68	B	87	GLY	0	-0.011	-0.006	23.969	-0.539	-0.539	0.000	0.000	0.000	0.000
69	B	88	GLY	0	-0.036	-0.039	25.800	-0.138	-0.138	0.000	0.000	0.000	0.000
70	B	89	SER	0	0.067	0.037	26.503	0.285	0.285	0.000	0.000	0.000	0.000
71	B	90	ALA	0	0.040	-0.008	23.281	-0.046	-0.046	0.000	0.000	0.000	0.000
72	B	91	LYS	1	0.894	0.955	25.175	-10.970	-10.970	0.000	0.000	0.000	0.000
73	B	92	TYR	0	0.061	0.013	26.729	-0.202	-0.202	0.000	0.000	0.000	0.000
74	B	93	LEU	0	-0.036	-0.025	21.886	-0.260	-0.260	0.000	0.000	0.000	0.000
75	B	94	ASN	0	-0.037	-0.015	26.331	0.114	0.114	0.000	0.000	0.000	0.000
76	B	95	ASN	0	-0.067	-0.034	28.866	-0.371	-0.371	0.000	0.000	0.000	0.000
77	B	96	GLN	0	0.016	0.003	29.889	0.061	0.061	0.000	0.000	0.000	0.000
78	B	97	LYS	1	0.865	0.945	33.006	-8.830	-8.830	0.000	0.000	0.000	0.000
79	B	98	LYS	1	0.890	0.973	35.715	-7.326	-7.326	0.000	0.000	0.000	0.000
80	B	99	PHE	0	0.038	-0.005	38.865	-0.072	-0.072	0.000	0.000	0.000	0.000
81	B	100	LYS	1	0.984	0.994	38.448	-7.860	-7.860	0.000	0.000	0.000	0.000
82	B	101	ASN	0	-0.051	-0.028	39.708	0.282	0.282	0.000	0.000	0.000	0.000
83	B	102	GLN	0	0.004	-0.009	39.946	-0.102	-0.102	0.000	0.000	0.000	0.000
84	B	103	SER	0	-0.023	-0.029	39.499	0.285	0.285	0.000	0.000	0.000	0.000
85	B	104	ARG	1	0.853	0.905	33.067	-9.360	-9.360	0.000	0.000	0.000	0.000
86	B	105	VAL	0	-0.020	-0.004	35.585	0.162	0.162	0.000	0.000	0.000	0.000
87	B	106	THR	0	0.007	0.005	30.645	-0.268	-0.268	0.000	0.000	0.000	0.000
88	B	107	LEU	0	-0.019	0.001	32.864	0.110	0.110	0.000	0.000	0.000	0.000
89	B	108	GLN	0	-0.024	-0.011	24.792	-0.002	-0.002	0.000	0.000	0.000	0.000
90	B	109	TYR	0	0.009	0.017	30.519	0.022	0.022	0.000	0.000	0.000	0.000
91	B	110	LYS	1	0.846	0.893	21.769	-13.643	-13.643	0.000	0.000	0.000	0.000
92	B	111	ALA	0	0.031	0.016	27.180	-0.123	-0.123	0.000	0.000	0.000	0.000
93	B	112	THR	0	-0.016	-0.016	22.373	0.518	0.518	0.000	0.000	0.000	0.000
94	B	113	THR	0	0.025	0.003	24.825	-0.580	-0.580	0.000	0.000	0.000	0.000
95	B	114	SER	0	-0.090	-0.055	23.790	-0.185	-0.185	0.000	0.000	0.000	0.000
96	B	115	PHE	0	0.024	0.013	14.267	0.320	0.320	0.000	0.000	0.000	0.000
97	B	116	LYS	1	0.856	0.921	18.881	-13.474	-13.474	0.000	0.000	0.000	0.000
98	B	117	GLN	0	0.027	0.029	14.872	0.514	0.514	0.000	0.000	0.000	0.000
99	B	138	ALA	0	-0.012	-0.006	12.965	-0.684	-0.684	0.000	0.000	0.000	0.000
100	B	139	THR	0	-0.099	-0.057	7.115	0.376	0.376	0.000	0.000	0.000	0.000
101	B	140	HIS	0	-0.005	-0.012	4.180	-3.636	-3.430	-0.001	-0.054	-0.151	0.000
102	B	141	VAL	0	0.028	0.010	8.867	-3.460	-3.460	0.000	0.000	0.000	0.000
103	B	142	VAL	0	-0.061	-0.026	10.215	2.042	2.042	0.000	0.000	0.000	0.000
104	B	143	ILE	0	-0.040	-0.010	8.673	-0.890	-0.890	0.000	0.000	0.000	0.000
105	B	144	GLY	0	0.000	-0.007	12.411	-1.616	-1.616	0.000	0.000	0.000	0.000
106	B	145	ILE	0	-0.007	0.002	13.734	1.161	1.161	0.000	0.000	0.000	0.000
107	B	146	LEU	0	-0.012	-0.007	16.447	-0.845	-0.845	0.000	0.000	0.000	0.000
108	B	147	TYR	0	-0.001	-0.014	18.691	0.161	0.161	0.000	0.000	0.000	0.000
109	B	148	GLY	0	0.017	-0.001	22.287	-0.178	-0.178	0.000	0.000	0.000	0.000
110	B	149	ALA	0	0.009	0.011	24.930	-0.039	-0.039	0.000	0.000	0.000	0.000
111	B	150	ASN	0	-0.028	0.005	23.900	-0.408	-0.408	0.000	0.000	0.000	0.000
112	B	151	ALA	0	0.013	0.001	27.686	-0.167	-0.167	0.000	0.000	0.000	0.000
113	B	152	PHE	0	-0.006	0.001	25.267	0.073	0.073	0.000	0.000	0.000	0.000
114	B	153	PHE	0	0.005	-0.018	31.406	-0.250	-0.250	0.000	0.000	0.000	0.000
115	B	154	VAL	0	0.029	0.015	32.594	0.015	0.015	0.000	0.000	0.000	0.000
116	B	155	PHE	0	-0.007	-0.002	35.281	-0.273	-0.273	0.000	0.000	0.000	0.000
117	B	156	ASP	-1	-0.778	-0.891	38.264	8.566	8.566	0.000	0.000	0.000	0.000
118	B	157	SER	0	-0.022	-0.011	40.216	-0.245	-0.245	0.000	0.000	0.000	0.000
119	B	158	ASN	0	0.015	0.006	43.223	0.175	0.175	0.000	0.000	0.000	0.000
120	B	159	LYS	1	0.810	0.898	44.988	-6.664	-6.664	0.000	0.000	0.000	0.000
121	B	160	VAL	0	-0.014	0.001	45.057	-0.186	-0.186	0.000	0.000	0.000	0.000
122	B	161	ASP	-1	-0.841	-0.905	47.123	6.497	6.497	0.000	0.000	0.000	0.000
123	B	162	SER	0	0.016	-0.010	45.255	0.139	0.139	0.000	0.000	0.000	0.000
124	B	163	THR	0	-0.097	-0.070	45.352	0.112	0.112	0.000	0.000	0.000	0.000
125	B	164	ASN	0	0.021	0.011	47.525	0.009	0.009	0.000	0.000	0.000	0.000
126	B	165	VAL	0	0.014	0.014	41.543	0.031	0.031	0.000	0.000	0.000	0.000
127	B	166	GLN	0	0.013	-0.003	39.035	0.123	0.123	0.000	0.000	0.000	0.000
128	B	167	GLU	-1	-0.905	-0.949	43.143	6.528	6.528	0.000	0.000	0.000	0.000
129	B	168	ILE	0	0.022	0.007	44.005	0.037	0.037	0.000	0.000	0.000	0.000
130	B	169	GLN	0	0.026	0.013	37.020	0.039	0.039	0.000	0.000	0.000	0.000
131	B	170	GLY	0	0.016	0.011	40.803	0.144	0.144	0.000	0.000	0.000	0.000
132	B	171	GLN	0	-0.049	-0.028	42.334	0.075	0.075	0.000	0.000	0.000	0.000
133	B	172	MET	0	0.004	0.046	40.002	-0.035	-0.035	0.000	0.000	0.000	0.000
134	B	173	GLU	-1	-0.856	-0.931	36.700	8.746	8.746	0.000	0.000	0.000	0.000
135	B	174	ALA	0	-0.026	-0.004	39.816	0.072	0.072	0.000	0.000	0.000	0.000
136	B	175	VAL	0	0.002	-0.004	42.700	0.010	0.010	0.000	0.000	0.000	0.000
137	B	176	ILE	0	-0.008	-0.012	37.361	0.019	0.019	0.000	0.000	0.000	0.000
138	B	177	LYS	1	0.845	0.905	35.177	-8.664	-8.664	0.000	0.000	0.000	0.000
139	B	178	LYS	1	0.777	0.876	39.612	-6.759	-6.759	0.000	0.000	0.000	0.000
140	B	179	ILE	0	0.007	0.034	39.075	-0.063	-0.063	0.000	0.000	0.000	0.000
141	B	180	PRO	0	-0.069	-0.011	36.806	-0.077	-0.077	0.000	0.000	0.000	0.000
142	B	181	SER	0	-0.056	-0.045	39.387	-0.024	-0.024	0.000	0.000	0.000	0.000
143	B	182	VAL	0	-0.029	-0.010	40.925	-0.144	-0.144	0.000	0.000	0.000	0.000
144	B	193	THR	0	-0.022	-0.025	49.669	0.018	0.018	0.000	0.000	0.000	0.000
145	B	194	GLY	0	0.002	0.004	52.596	0.007	0.007	0.000	0.000	0.000	0.000
146	B	195	GLU	-1	-0.836	-0.906	53.611	5.808	5.808	0.000	0.000	0.000	0.000
147	B	196	GLU	-1	-0.811	-0.893	49.071	6.709	6.709	0.000	0.000	0.000	0.000
148	B	197	THR	0	-0.012	-0.029	49.619	0.143	0.143	0.000	0.000	0.000	0.000
149	B	198	ASP	-1	-0.876	-0.917	50.918	5.930	5.930	0.000	0.000	0.000	0.000
150	B	199	ILE	0	-0.013	0.005	46.516	0.072	0.072	0.000	0.000	0.000	0.000
151	B	200	THR	0	-0.092	-0.056	46.280	0.107	0.107	0.000	0.000	0.000	0.000
152	B	201	ASN	0	-0.051	-0.025	47.048	0.089	0.089	0.000	0.000	0.000	0.000
153	B	202	SER	0	-0.072	-0.040	47.748	-0.090	-0.090	0.000	0.000	0.000	0.000
154	B	203	PHE	0	-0.059	-0.030	42.351	0.068	0.068	0.000	0.000	0.000	0.000
155	B	204	SER	0	-0.010	0.017	42.734	-0.032	-0.032	0.000	0.000	0.000	0.000
156	B	205	CYS	0	-0.049	-0.030	38.884	0.203	0.203	0.000	0.000	0.000	0.000
157	B	206	GLU	-1	-0.795	-0.886	35.464	8.897	8.897	0.000	0.000	0.000	0.000
158	B	207	PHE	0	-0.022	-0.008	34.368	0.243	0.243	0.000	0.000	0.000	0.000
159	B	208	HIS	0	-0.039	-0.022	30.282	0.286	0.286	0.000	0.000	0.000	0.000
160	B	209	GLY	0	0.017	-0.004	30.604	0.225	0.225	0.000	0.000	0.000	0.000
161	B	210	ASP	-1	-0.845	-0.909	26.372	12.205	12.205	0.000	0.000	0.000	0.000
162	B	211	PHE	0	-0.032	-0.023	29.555	-0.074	-0.074	0.000	0.000	0.000	0.000
163	B	212	PHE	0	-0.026	-0.008	31.510	-0.088	-0.088	0.000	0.000	0.000	0.000
164	B	213	LEU	0	0.021	0.011	35.746	-0.194	-0.194	0.000	0.000	0.000	0.000
165	B	214	THR	0	-0.046	-0.025	38.675	0.006	0.006	0.000	0.000	0.000	0.000
166	B	215	THR	0	-0.018	-0.014	42.246	-0.117	-0.117	0.000	0.000	0.000	0.000
167	B	216	ASN	0	0.012	0.005	37.523	0.256	0.256	0.000	0.000	0.000	0.000
168	B	217	PRO	0	-0.014	0.003	38.922	-0.182	-0.182	0.000	0.000	0.000	0.000
169	B	218	THR	0	0.030	0.010	40.730	0.140	0.140	0.000	0.000	0.000	0.000
170	B	219	THR	0	-0.026	-0.026	43.177	-0.088	-0.088	0.000	0.000	0.000	0.000
171	B	220	PHE	0	0.075	0.033	42.889	0.165	0.165	0.000	0.000	0.000	0.000
172	B	221	GLU	-1	-0.891	-0.955	44.115	6.489	6.489	0.000	0.000	0.000	0.000
173	B	222	ASP	-1	-0.842	-0.905	44.012	7.036	7.036	0.000	0.000	0.000	0.000
174	B	223	ALA	0	0.036	0.027	39.934	0.132	0.132	0.000	0.000	0.000	0.000
175	B	224	VAL	0	0.036	0.030	40.516	0.187	0.187	0.000	0.000	0.000	0.000
176	B	225	LYS	1	0.846	0.921	42.456	-6.868	-6.868	0.000	0.000	0.000	0.000
177	B	226	THR	0	-0.030	-0.032	37.980	0.050	0.050	0.000	0.000	0.000	0.000
178	B	227	TYR	0	0.027	-0.021	34.835	0.234	0.234	0.000	0.000	0.000	0.000
179	B	228	GLN	0	-0.047	-0.022	38.323	0.077	0.077	0.000	0.000	0.000	0.000
180	B	229	GLN	0	-0.016	-0.008	40.375	-0.081	-0.081	0.000	0.000	0.000	0.000
181	B	230	LEU	0	0.006	0.023	34.128	0.109	0.109	0.000	0.000	0.000	0.000
182	B	231	PRO	0	-0.012	-0.009	34.795	0.232	0.232	0.000	0.000	0.000	0.000
183	B	232	GLN	0	-0.020	-0.012	35.572	0.103	0.103	0.000	0.000	0.000	0.000
184	B	233	MET	0	-0.035	-0.009	35.636	0.059	0.059	0.000	0.000	0.000	0.000
185	B	234	MET	0	0.024	0.033	28.921	0.222	0.222	0.000	0.000	0.000	0.000
186	B	235	GLY	0	0.007	-0.010	33.065	-0.012	-0.012	0.000	0.000	0.000	0.000
187	B	236	LYS	1	0.762	0.882	32.870	-8.311	-8.311	0.000	0.000	0.000	0.000
188	B	237	ASP	-1	-0.858	-0.943	33.434	8.553	8.553	0.000	0.000	0.000	0.000
189	B	238	ASN	0	-0.027	-0.013	30.184	0.470	0.470	0.000	0.000	0.000	0.000
190	B	239	ALA	0	0.018	0.035	27.065	0.286	0.286	0.000	0.000	0.000	0.000
191	B	240	VAL	0	0.019	-0.005	23.757	0.004	0.004	0.000	0.000	0.000	0.000
192	B	241	PRO	0	-0.068	-0.032	19.593	0.214	0.214	0.000	0.000	0.000	0.000
193	B	242	MET	0	-0.002	0.014	20.063	-0.103	-0.103	0.000	0.000	0.000	0.000
194	B	243	THR	0	0.003	-0.002	14.312	0.286	0.286	0.000	0.000	0.000	0.000
195	B	244	VAL	0	-0.005	0.001	13.066	-0.811	-0.811	0.000	0.000	0.000	0.000
196	B	245	TRP	0	0.021	0.015	9.315	1.466	1.466	0.000	0.000	0.000	0.000
197	B	246	LEU	0	0.027	-0.011	8.442	-2.487	-2.487	0.000	0.000	0.000	0.000
198	B	247	VAL	0	0.002	-0.004	5.345	4.714	4.703	-0.001	-0.015	0.027	0.000
199	B	248	PRO	0	0.014	0.024	1.967	-6.495	-7.213	4.884	-1.753	-2.413	0.009
200	B	249	MET	0	-0.031	-0.009	5.203	-2.734	-2.646	-0.001	-0.004	-0.084	0.000
201	B	264	SER	0	-0.009	-0.027	13.251	0.487	0.487	0.000	0.000	0.000	0.000
202	B	265	THR	0	0.028	-0.004	14.866	-0.856	-0.856	0.000	0.000	0.000	0.000
203	B	266	PRO	0	-0.004	-0.004	16.989	-0.748	-0.748	0.000	0.000	0.000	0.000
204	B	267	ILE	0	0.044	0.023	16.520	-0.764	-0.764	0.000	0.000	0.000	0.000
205	B	268	LEU	0	0.013	0.015	13.984	-0.601	-0.601	0.000	0.000	0.000	0.000
206	B	269	ARG	1	0.941	0.979	18.593	-12.912	-12.912	0.000	0.000	0.000	0.000
207	B	270	LYS	1	0.898	0.954	21.764	-12.939	-12.939	0.000	0.000	0.000	0.000
208	B	271	VAL	0	0.032	0.035	20.257	-0.642	-0.642	0.000	0.000	0.000	0.000
209	B	272	ARG	1	0.776	0.882	21.806	-13.670	-13.670	0.000	0.000	0.000	0.000
210	B	273	ASN	0	0.011	0.001	23.683	-0.179	-0.179	0.000	0.000	0.000	0.000
211	B	274	THR	0	-0.037	-0.025	26.408	-0.621	-0.621	0.000	0.000	0.000	0.000
212	B	275	LEU	0	0.017	0.003	24.353	-0.441	-0.441	0.000	0.000	0.000	0.000
213	B	276	GLU	-1	-0.847	-0.937	26.459	11.638	11.638	0.000	0.000	0.000	0.000
214	B	277	ALA	0	-0.024	-0.007	29.005	-0.415	-0.415	0.000	0.000	0.000	0.000
215	B	278	ILE	0	0.014	0.006	30.750	-0.375	-0.375	0.000	0.000	0.000	0.000
216	B	279	VAL	0	0.065	0.032	29.956	-0.330	-0.330	0.000	0.000	0.000	0.000
217	B	280	GLN	0	-0.021	-0.022	31.086	-0.498	-0.498	0.000	0.000	0.000	0.000
218	B	281	VAL	0	-0.047	-0.018	34.993	-0.321	-0.321	0.000	0.000	0.000	0.000
219	B	282	GLN	0	-0.015	-0.027	34.837	-0.100	-0.100	0.000	0.000	0.000	0.000
220	B	283	MET	0	-0.015	0.022	34.427	-0.174	-0.174	0.000	0.000	0.000	0.000
221	B	284	ARG	1	0.677	0.790	38.763	-7.567	-7.567	0.000	0.000	0.000	0.000
222	B	285	CYS	0	0.008	-0.002	41.052	-0.259	-0.259	0.000	0.000	0.000	0.000
223	B	286	ASN	0	-0.037	-0.019	39.100	-0.320	-0.320	0.000	0.000	0.000	0.000
224	B	287	ASP	-1	-0.806	-0.914	42.844	7.389	7.389	0.000	0.000	0.000	0.000
225	B	288	ALA	0	-0.002	0.000	44.965	-0.211	-0.211	0.000	0.000	0.000	0.000
226	B	289	LEU	0	-0.008	-0.016	44.206	-0.200	-0.200	0.000	0.000	0.000	0.000
227	B	290	ASP	-1	-0.841	-0.915	46.650	6.660	6.660	0.000	0.000	0.000	0.000
228	B	291	ASP	-1	-0.814	-0.867	48.648	5.951	5.951	0.000	0.000	0.000	0.000
229	B	292	PRO	0	0.045	0.010	51.611	-0.040	-0.040	0.000	0.000	0.000	0.000
230	B	293	THR	0	-0.015	-0.013	55.120	-0.085	-0.085	0.000	0.000	0.000	0.000
231	B	294	VAL	0	0.008	0.002	50.380	-0.088	-0.088	0.000	0.000	0.000	0.000
232	B	295	ASN	0	-0.042	-0.025	51.455	-0.022	-0.022	0.000	0.000	0.000	0.000
233	B	296	LEU	0	-0.077	-0.009	54.945	-0.098	-0.098	0.000	0.000	0.000	0.000
234	B	297	PHE	0	0.006	-0.005	56.777	-0.091	-0.091	0.000	0.000	0.000	0.000
235	B	298	THR	0	0.090	0.034	55.456	0.111	0.111	0.000	0.000	0.000	0.000
236	B	299	GLU	-1	-0.818	-0.913	54.390	5.818	5.818	0.000	0.000	0.000	0.000
237	B	300	VAL	0	0.004	0.004	52.125	0.083	0.083	0.000	0.000	0.000	0.000
238	B	301	GLN	0	0.019	0.004	50.939	0.044	0.044	0.000	0.000	0.000	0.000
239	B	302	LYS	1	0.808	0.894	49.654	-5.696	-5.696	0.000	0.000	0.000	0.000
240	B	303	LYS	1	0.872	0.946	48.921	-5.964	-5.964	0.000	0.000	0.000	0.000
241	B	304	LEU	0	0.002	0.005	46.375	0.143	0.143	0.000	0.000	0.000	0.000
242	B	305	SER	0	-0.006	-0.014	44.892	0.185	0.185	0.000	0.000	0.000	0.000
243	B	306	ASP	-1	-0.928	-0.970	44.360	7.011	7.011	0.000	0.000	0.000	0.000
244	B	307	PHE	0	-0.028	-0.020	40.939	0.185	0.185	0.000	0.000	0.000	0.000
245	B	308	GLN	0	0.038	0.007	40.409	0.046	0.046	0.000	0.000	0.000	0.000
246	B	309	LYS	1	0.911	0.964	39.288	-7.493	-7.493	0.000	0.000	0.000	0.000
247	B	310	ILE	0	-0.031	-0.013	39.207	0.200	0.200	0.000	0.000	0.000	0.000
248	B	311	CYS	0	-0.044	-0.030	36.628	0.207	0.207	0.000	0.000	0.000	0.000
249	B	312	ASP	-1	-0.822	-0.903	35.182	9.176	9.176	0.000	0.000	0.000	0.000
250	B	313	ASP	-1	-0.878	-0.928	34.403	8.606	8.606	0.000	0.000	0.000	0.000
251	B	314	HIS	0	-0.047	-0.031	33.452	0.194	0.194	0.000	0.000	0.000	0.000
252	B	315	MET	0	-0.017	-0.009	28.568	0.233	0.233	0.000	0.000	0.000	0.000
253	B	316	SER	0	0.006	0.002	29.845	0.421	0.421	0.000	0.000	0.000	0.000
254	B	317	LYS	1	0.894	0.938	29.881	-8.640	-8.640	0.000	0.000	0.000	0.000
255	B	318	LEU	0	-0.024	-0.007	28.130	0.378	0.378	0.000	0.000	0.000	0.000
256	B	319	GLN	0	0.031	0.009	25.620	0.204	0.204	0.000	0.000	0.000	0.000
257	B	320	ALA	0	0.025	0.030	24.943	0.568	0.568	0.000	0.000	0.000	0.000
258	B	321	THR	0	-0.036	-0.021	25.295	0.358	0.358	0.000	0.000	0.000	0.000
259	B	322	ILE	0	-0.033	-0.015	21.093	0.550	0.550	0.000	0.000	0.000	0.000
260	B	323	ALA	0	0.045	0.025	20.879	0.836	0.836	0.000	0.000	0.000	0.000
261	B	324	LYS	1	0.879	0.925	20.332	-12.328	-12.328	0.000	0.000	0.000	0.000
262	B	325	LYN	0	0.006	-0.006	20.678	0.519	0.519	0.000	0.000	0.000	0.000
263	B	326	LEU	0	-0.032	-0.010	16.686	0.625	0.625	0.000	0.000	0.000	0.000
264	B	327	PHE	0	-0.001	-0.004	16.058	1.540	1.540	0.000	0.000	0.000	0.000
265	B	328	ALA	0	0.045	0.022	15.379	1.242	1.242	0.000	0.000	0.000	0.000
266	B	329	ILE	0	-0.018	-0.002	12.071	1.008	1.008	0.000	0.000	0.000	0.000
267	B	330	ARG	1	0.928	0.944	6.404	-37.006	-37.006	0.000	0.000	0.000	0.000
268	B	331	SER	0	-0.041	-0.035	11.095	2.255	2.255	0.000	0.000	0.000	0.000
269	B	332	GLY	0	-0.032	0.000	13.109	-0.182	-0.182	0.000	0.000	0.000	0.000
270	B	333	ASP	-1	-0.917	-0.940	14.501	19.296	19.296	0.000	0.000	0.000	0.000
271	B	334	GLU	-1	-0.939	-0.960	17.554	13.181	13.181	0.000	0.000	0.000	0.000
272	B	335	ASP	-1	-0.863	-0.904	18.295	15.491	15.491	0.000	0.000	0.000	0.000
273	B	336	GLU	-1	-0.828	-0.916	17.205	17.538	17.538	0.000	0.000	0.000	0.000
274	B	337	SER	0	-0.058	-0.063	20.262	-0.616	-0.616	0.000	0.000	0.000	0.000
275	B	338	ALA	0	0.049	0.027	23.898	-0.545	-0.545	0.000	0.000	0.000	0.000
276	B	339	LEU	0	0.006	0.000	20.106	-0.458	-0.458	0.000	0.000	0.000	0.000
277	B	340	LEU	0	-0.047	-0.029	21.837	-0.486	-0.486	0.000	0.000	0.000	0.000
278	B	341	ASN	0	0.033	0.011	24.942	-0.488	-0.488	0.000	0.000	0.000	0.000
279	B	342	LEU	0	0.036	0.038	26.776	-0.413	-0.413	0.000	0.000	0.000	0.000
280	B	343	PHE	0	-0.020	-0.027	23.039	-0.334	-0.334	0.000	0.000	0.000	0.000
281	B	344	GLU	-1	-1.002	-0.999	28.570	10.123	10.123	0.000	0.000	0.000	0.000
282	B	345	GLU	-1	-0.860	-0.941	30.792	9.495	9.495	0.000	0.000	0.000	0.000
283	B	346	ASN	0	-0.024	-0.009	31.515	-0.364	-0.364	0.000	0.000	0.000	0.000
284	B	347	LEU	0	-0.052	-0.007	31.013	-0.308	-0.308	0.000	0.000	0.000	0.000
285	B	348	GLN	0	-0.010	-0.001	34.510	-0.451	-0.451	0.000	0.000	0.000	0.000
286	B	349	SER	0	-0.020	-0.002	36.104	-0.319	-0.319	0.000	0.000	0.000	0.000
287	B	350	PRO	0	-0.053	-0.034	38.198	-0.047	-0.047	0.000	0.000	0.000	0.000
288	B	351	PHE	0	0.023	-0.002	35.945	-0.148	-0.148	0.000	0.000	0.000	0.000
289	B	352	ASN	0	-0.004	0.014	35.902	0.310	0.310	0.000	0.000	0.000	0.000
290	B	353	ILE	0	0.068	0.020	34.091	-0.224	-0.224	0.000	0.000	0.000	0.000
291	B	354	GLU	-1	-0.833	-0.893	36.764	7.803	7.803	0.000	0.000	0.000	0.000
292	B	355	SER	0	-0.036	-0.038	39.803	-0.214	-0.214	0.000	0.000	0.000	0.000
293	B	356	LEU	0	0.010	0.015	36.874	-0.227	-0.227	0.000	0.000	0.000	0.000
294	B	357	ASN	0	0.004	-0.006	37.843	-0.227	-0.227	0.000	0.000	0.000	0.000
295	B	358	MET	0	0.004	0.008	41.614	-0.204	-0.204	0.000	0.000	0.000	0.000
296	B	359	TRP	0	-0.062	-0.050	44.216	-0.142	-0.142	0.000	0.000	0.000	0.000
297	B	360	MET	0	-0.015	0.011	42.292	-0.142	-0.142	0.000	0.000	0.000	0.000
298	B	361	GLU	-1	-0.822	-0.899	45.243	6.926	6.926	0.000	0.000	0.000	0.000
299	B	362	PHE	0	-0.046	-0.018	47.451	-0.205	-0.205	0.000	0.000	0.000	0.000
300	B	363	GLH	0	-0.005	-0.037	48.374	-0.177	-0.177	0.000	0.000	0.000	0.000
301	B	364	GLU	-1	-0.770	-0.866	45.722	6.924	6.924	0.000	0.000	0.000	0.000
302	B	365	ARG	1	0.806	0.890	50.361	-5.775	-5.775	0.000	0.000	0.000	0.000
303	B	366	GLU	-1	-0.814	-0.881	53.336	5.770	5.770	0.000	0.000	0.000	0.000
304	B	367	ILE	0	0.011	0.008	50.563	-0.146	-0.146	0.000	0.000	0.000	0.000
305	B	368	ASN	0	0.021	-0.001	52.752	-0.160	-0.160	0.000	0.000	0.000	0.000
306	B	369	VAL	0	-0.012	0.006	56.250	-0.125	-0.125	0.000	0.000	0.000	0.000
307	B	370	LEU	0	-0.002	0.009	57.125	-0.135	-0.135	0.000	0.000	0.000	0.000
308	B	371	ARG	1	0.842	0.899	53.156	-6.019	-6.019	0.000	0.000	0.000	0.000
309	B	372	SER	0	-0.034	-0.003	59.410	-0.111	-0.111	0.000	0.000	0.000	0.000
310	B	373	CYS	0	-0.024	-0.015	61.808	-0.120	-0.120	0.000	0.000	0.000	0.000
311	B	374	MET	0	-0.001	-0.009	61.544	-0.122	-0.122	0.000	0.000	0.000	0.000
312	B	375	ASP	-1	-0.868	-0.926	61.058	5.237	5.237	0.000	0.000	0.000	0.000
313	B	376	ILE	0	-0.091	-0.035	64.227	-0.099	-0.099	0.000	0.000	0.000	0.000
314	B	377	LEU	0	0.015	0.011	66.483	-0.092	-0.092	0.000	0.000	0.000	0.000
315	B	378	THR	0	0.019	-0.004	65.289	-0.074	-0.074	0.000	0.000	0.000	0.000
316	B	379	LYS	1	0.908	0.951	67.858	-4.729	-4.729	0.000	0.000	0.000	0.000
317	B	380	ALA	0	-0.036	-0.015	70.346	-0.065	-0.065	0.000	0.000	0.000	0.000
318	B	381	LYS	1	0.881	0.947	69.305	-4.695	-4.695	0.000	0.000	0.000	0.000
319	B	382	PRO	0	0.021	0.031	69.426	-0.048	-0.048	0.000	0.000	0.000	0.000
320	B	383	LYS	1	0.863	0.920	70.231	-4.277	-4.277	0.000	0.000	0.000	0.000
321	B	384	VAL	0	0.012	0.002	64.421	-0.025	-0.025	0.000	0.000	0.000	0.000
322	B	385	ILE	0	-0.035	0.002	65.881	0.064	0.064	0.000	0.000	0.000	0.000
323	B	386	PHE	0	0.123	0.055	62.304	-0.043	-0.043	0.000	0.000	0.000	0.000
324	B	387	ASN	0	-0.030	0.000	63.782	-0.002	-0.002	0.000	0.000	0.000	0.000
325	B	388	GLN	0	0.109	0.022	65.140	-0.146	-0.146	0.000	0.000	0.000	0.000
326	B	389	GLY	0	0.048	0.039	67.337	-0.081	-0.081	0.000	0.000	0.000	0.000
327	B	390	VAL	0	-0.015	-0.023	66.952	-0.088	-0.088	0.000	0.000	0.000	0.000
328	B	391	LEU	0	0.035	0.023	69.116	-0.079	-0.079	0.000	0.000	0.000	0.000
329	B	392	PHE	0	0.049	0.025	70.854	-0.066	-0.066	0.000	0.000	0.000	0.000
330	B	393	LYS	1	0.862	0.943	71.666	-4.598	-4.598	0.000	0.000	0.000	0.000
331	B	394	GLY	0	-0.072	-0.039	73.561	-0.053	-0.053	0.000	0.000	0.000	0.000
332	B	395	LEU	0	-0.010	-0.018	73.791	-0.060	-0.060	0.000	0.000	0.000	0.000
333	B	396	TYR	0	-0.066	-0.032	76.646	-0.033	-0.033	0.000	0.000	0.000	0.000
334	B	397	ASP	-1	-0.823	-0.910	78.589	4.027	4.027	0.000	0.000	0.000	0.000
335	B	398	SER	0	-0.027	-0.021	80.323	-0.054	-0.054	0.000	0.000	0.000	0.000
336	B	399	LYS	1	0.875	0.937	81.904	-4.015	-4.015	0.000	0.000	0.000	0.000
337	B	400	VAL	0	-0.037	0.002	78.792	-0.017	-0.017	0.000	0.000	0.000	0.000
338	B	401	LYS	1	0.812	0.906	82.132	-3.801	-3.801	0.000	0.000	0.000	0.000
339	B	402	HIS	0	0.011	0.016	83.115	0.027	0.027	0.000	0.000	0.000	0.000
340	B	403	ALA	0	0.013	0.002	77.667	0.027	0.027	0.000	0.000	0.000	0.000
341	B	404	LEU	0	0.002	0.007	77.198	-0.005	-0.005	0.000	0.000	0.000	0.000
342	B	405	CYS	0	-0.060	-0.018	72.120	0.035	0.035	0.000	0.000	0.000	0.000
343	B	406	TYR	0	0.022	0.012	66.592	-0.012	-0.012	0.000	0.000	0.000	0.000
344	B	407	VAL	0	-0.029	-0.026	68.101	0.070	0.070	0.000	0.000	0.000	0.000
345	B	408	PHE	0	0.045	0.002	63.419	-0.007	-0.007	0.000	0.000	0.000	0.000
346	B	409	THR	0	-0.022	-0.027	65.268	0.027	0.027	0.000	0.000	0.000	0.000
347	B	410	ASN	0	0.018	0.003	61.923	0.002	0.002	0.000	0.000	0.000	0.000
348	B	411	VAL	0	-0.009	0.012	57.709	0.078	0.078	0.000	0.000	0.000	0.000
349	B	412	THR	0	0.013	0.003	56.673	-0.024	-0.024	0.000	0.000	0.000	0.000
350	B	413	LYS	1	0.943	0.979	53.921	-5.651	-5.651	0.000	0.000	0.000	0.000
351	B	414	ASN	0	-0.036	-0.013	52.886	0.221	0.221	0.000	0.000	0.000	0.000
352	B	415	ASP	-1	-0.704	-0.838	49.842	6.459	6.459	0.000	0.000	0.000	0.000
353	B	416	VAL	0	-0.020	-0.005	50.573	0.083	0.083	0.000	0.000	0.000	0.000
354	B	417	PHE	0	0.036	0.010	42.935	0.051	0.051	0.000	0.000	0.000	0.000
355	B	418	LEU	0	0.075	0.039	45.289	0.144	0.144	0.000	0.000	0.000	0.000
356	B	419	ASN	0	-0.101	-0.054	45.787	0.127	0.127	0.000	0.000	0.000	0.000
357	B	420	VAL	0	-0.060	-0.027	44.280	0.054	0.054	0.000	0.000	0.000	0.000
358	B	421	LEU	0	0.023	0.015	40.526	0.116	0.116	0.000	0.000	0.000	0.000
359	B	422	ASN	0	0.043	0.010	41.609	0.322	0.322	0.000	0.000	0.000	0.000
360	B	423	GLU	-1	-0.804	-0.883	43.020	7.120	7.120	0.000	0.000	0.000	0.000
361	B	424	PHE	0	-0.011	-0.023	36.679	0.041	0.041	0.000	0.000	0.000	0.000
362	B	425	LEU	0	-0.025	0.003	37.044	0.236	0.236	0.000	0.000	0.000	0.000
363	B	426	ASP	-1	-0.932	-0.950	38.818	7.922	7.922	0.000	0.000	0.000	0.000
364	B	427	SER	0	-0.050	-0.029	40.936	0.037	0.037	0.000	0.000	0.000	0.000
365	B	428	PRO	0	0.014	0.012	37.098	-0.132	-0.132	0.000	0.000	0.000	0.000
366	B	429	GLN	0	-0.099	-0.056	39.419	-0.265	-0.265	0.000	0.000	0.000	0.000
367	B	430	SER	0	0.027	0.012	40.323	0.108	0.108	0.000	0.000	0.000	0.000
368	B	431	ARG	1	0.796	0.894	42.305	-7.193	-7.193	0.000	0.000	0.000	0.000
369	B	432	PRO	0	0.052	0.040	42.954	-0.155	-0.155	0.000	0.000	0.000	0.000
370	B	433	LYS	1	0.913	0.946	46.019	-6.452	-6.452	0.000	0.000	0.000	0.000
371	B	434	LYS	1	0.796	0.881	47.164	-6.349	-6.349	0.000	0.000	0.000	0.000
372	B	435	LEU	0	0.095	0.047	41.329	0.064	0.064	0.000	0.000	0.000	0.000
373	B	436	ARG	1	0.840	0.904	41.607	-7.410	-7.410	0.000	0.000	0.000	0.000
374	B	437	PRO	0	-0.008	0.022	45.007	-0.147	-0.147	0.000	0.000	0.000	0.000
375	B	438	SER	0	0.048	0.015	48.034	-0.047	-0.047	0.000	0.000	0.000	0.000
376	B	439	PRO	0	0.061	0.029	51.502	-0.060	-0.060	0.000	0.000	0.000	0.000
377	B	440	LYS	1	0.846	0.924	54.074	-5.631	-5.631	0.000	0.000	0.000	0.000
378	B	441	ASP	-1	-0.801	-0.877	52.337	6.069	6.069	0.000	0.000	0.000	0.000
379	B	442	TYR	0	-0.084	-0.053	50.052	0.015	0.015	0.000	0.000	0.000	0.000
380	B	443	TRP	0	0.060	0.019	56.281	-0.060	-0.060	0.000	0.000	0.000	0.000
381	B	444	TYR	0	0.002	0.002	52.588	-0.056	-0.056	0.000	0.000	0.000	0.000
382	B	445	SER	0	-0.014	-0.010	55.548	0.074	0.074	0.000	0.000	0.000	0.000
383	B	446	TYR	0	0.009	-0.002	56.841	0.035	0.035	0.000	0.000	0.000	0.000
384	B	447	ASP	-1	-0.794	-0.899	59.935	5.396	5.396	0.000	0.000	0.000	0.000
385	B	448	ASP	-1	-0.915	-0.939	62.639	4.896	4.896	0.000	0.000	0.000	0.000
386	B	449	ILE	0	0.028	0.019	63.526	-0.049	-0.049	0.000	0.000	0.000	0.000
387	B	450	PRO	0	0.025	-0.014	60.965	-0.054	-0.054	0.000	0.000	0.000	0.000
388	B	451	GLU	-1	-0.867	-0.911	63.935	4.818	4.818	0.000	0.000	0.000	0.000
389	B	452	THR	0	0.024	0.020	66.774	-0.066	-0.066	0.000	0.000	0.000	0.000
390	B	453	MET	0	-0.083	-0.006	62.958	-0.030	-0.030	0.000	0.000	0.000	0.000
391	B	454	ARG	1	0.893	0.933	62.892	-5.078	-5.078	0.000	0.000	0.000	0.000
392	B	455	GLU	-1	-0.926	-0.957	67.863	4.412	4.412	0.000	0.000	0.000	0.000
393	B	456	LYS	1	0.816	0.886	70.967	-4.608	-4.608	0.000	0.000	0.000	0.000
394	B	457	ALA	0	0.008	0.018	68.558	-0.046	-0.046	0.000	0.000	0.000	0.000
395	B	458	TYR	0	-0.002	-0.015	68.485	-0.040	-0.040	0.000	0.000	0.000	0.000
396	B	459	LEU	0	-0.014	0.008	72.949	-0.060	-0.060	0.000	0.000	0.000	0.000
397	B	460	PHE	0	0.032	0.014	72.158	-0.059	-0.059	0.000	0.000	0.000	0.000
398	B	461	ARG	1	0.893	0.942	69.736	-4.604	-4.604	0.000	0.000	0.000	0.000
399	B	462	ASN	0	-0.047	-0.030	74.608	-0.046	-0.046	0.000	0.000	0.000	0.000
400	B	463	LEU	0	-0.024	-0.007	78.085	-0.055	-0.055	0.000	0.000	0.000	0.000
401	B	464	ALA	0	0.038	0.006	76.175	-0.045	-0.045	0.000	0.000	0.000	0.000
402	B	465	LYS	1	0.897	0.955	78.123	-4.049	-4.049	0.000	0.000	0.000	0.000
403	B	466	GLU	-1	-0.914	-0.946	79.690	3.792	3.792	0.000	0.000	0.000	0.000
404	B	467	MET	0	-0.075	-0.023	81.600	-0.046	-0.046	0.000	0.000	0.000	0.000
405	B	468	ASN	0	0.013	0.016	80.066	0.051	0.051	0.000	0.000	0.000	0.000
406	B	469	ASN	0	-0.011	-0.009	81.723	-0.024	-0.024	0.000	0.000	0.000	0.000
407	B	470	ARG	1	0.754	0.841	82.306	-3.643	-3.643	0.000	0.000	0.000	0.000
408	B	471	CYS	0	-0.047	-0.011	83.958	-0.005	-0.005	0.000	0.000	0.000	0.000
409	B	472	VAL	0	0.006	0.008	80.546	0.018	0.018	0.000	0.000	0.000	0.000
410	B	473	HIS	0	-0.047	0.002	77.314	0.101	0.101	0.000	0.000	0.000	0.000
411	B	474	PHE	0	0.048	0.031	74.524	0.005	0.005	0.000	0.000	0.000	0.000
412	B	475	PHE	0	-0.001	-0.023	71.475	0.032	0.032	0.000	0.000	0.000	0.000
413	B	476	VAL	0	0.005	0.006	66.161	-0.015	-0.015	0.000	0.000	0.000	0.000
414	B	477	THR	0	0.005	-0.011	66.036	0.044	0.044	0.000	0.000	0.000	0.000
415	B	478	ALA	0	0.026	0.011	62.794	0.009	0.009	0.000	0.000	0.000	0.000
416	B	479	ILE	0	-0.044	-0.015	64.752	0.017	0.017	0.000	0.000	0.000	0.000
417	B	480	HIS	0	0.013	0.019	62.430	-0.052	-0.052	0.000	0.000	0.000	0.000
418	B	481	ASN	0	0.004	-0.020	64.689	-0.057	-0.057	0.000	0.000	0.000	0.000
419	B	482	PRO	0	0.027	0.010	64.884	-0.005	-0.005	0.000	0.000	0.000	0.000
420	B	483	LYS	1	0.918	0.964	66.805	-4.489	-4.489	0.000	0.000	0.000	0.000
421	B	484	GLN	0	0.019	0.021	69.304	-0.037	-0.037	0.000	0.000	0.000	0.000
422	B	485	GLU	-1	-0.911	-0.959	66.036	4.965	4.965	0.000	0.000	0.000	0.000
423	B	486	GLY	0	0.074	0.006	64.786	-0.055	-0.055	0.000	0.000	0.000	0.000
424	B	487	ALA	0	-0.060	-0.035	65.451	0.067	0.067	0.000	0.000	0.000	0.000
425	B	488	GLY	0	0.034	0.031	68.148	-0.053	-0.053	0.000	0.000	0.000	0.000
426	B	489	ILE	0	-0.052	-0.013	71.794	0.037	0.037	0.000	0.000	0.000	0.000
427	B	490	HIS	0	-0.012	0.001	72.331	-0.080	-0.080	0.000	0.000	0.000	0.000
428	B	491	TYR	0	-0.014	-0.024	75.832	-0.029	-0.029	0.000	0.000	0.000	0.000
429	B	492	TYR	0	0.007	-0.009	73.689	-0.023	-0.023	0.000	0.000	0.000	0.000
430	B	493	ARG	1	0.849	0.912	79.801	-3.752	-3.752	0.000	0.000	0.000	0.000
431	B	494	GLU	-1	-0.801	-0.893	83.177	3.714	3.714	0.000	0.000	0.000	0.000
432	B	495	SER	0	0.013	0.011	81.068	0.042	0.042	0.000	0.000	0.000	0.000
433	B	496	ILE	0	-0.023	-0.003	80.566	0.042	0.042	0.000	0.000	0.000	0.000
434	B	497	GLN	0	0.012	0.002	75.426	-0.029	-0.029	0.000	0.000	0.000	0.000
435	B	498	ILE	0	-0.069	-0.026	79.816	-0.030	-0.030	0.000	0.000	0.000	0.000
436	B	499	ILE	0	0.001	-0.005	80.184	-0.027	-0.027	0.000	0.000	0.000	0.000
437	B	500	ASP	-1	-0.884	-0.938	75.108	4.308	4.308	0.000	0.000	0.000	0.000
438	B	501	GLU	-1	-0.759	-0.875	74.043	4.509	4.509	0.000	0.000	0.000	0.000
439	B	502	PHE	0	-0.030	-0.018	77.331	-0.066	-0.066	0.000	0.000	0.000	0.000
440	B	503	THR	0	0.017	-0.004	78.409	0.015	0.015	0.000	0.000	0.000	0.000
441	B	504	LYS	1	0.918	0.958	80.809	-3.790	-3.790	0.000	0.000	0.000	0.000
442	B	505	PRO	0	0.057	0.019	84.258	0.004	0.004	0.000	0.000	0.000	0.000
443	B	506	TYR	0	-0.053	-0.025	84.863	-0.044	-0.044	0.000	0.000	0.000	0.000
444	B	507	MET	0	-0.011	0.008	89.242	-0.016	-0.016	0.000	0.000	0.000	0.000
445	B	508	PRO	0	0.043	0.030	91.917	-0.020	-0.020	0.000	0.000	0.000	0.000
446	B	509	GLY	0	0.035	0.019	95.422	-0.001	-0.001	0.000	0.000	0.000	0.000
447	B	510	VAL	0	0.077	0.025	97.309	-0.007	-0.007	0.000	0.000	0.000	0.000
448	B	511	GLU	-1	-0.878	-0.927	99.405	3.096	3.096	0.000	0.000	0.000	0.000
449	B	512	SER	0	-0.081	-0.043	99.867	-0.021	-0.021	0.000	0.000	0.000	0.000
450	B	513	ILE	0	-0.036	0.000	95.395	0.012	0.012	0.000	0.000	0.000	0.000
451	B	514	LYS	1	0.998	0.995	98.280	-3.212	-3.212	0.000	0.000	0.000	0.000
452	B	515	ASP	-1	-0.808	-0.892	92.670	3.552	3.552	0.000	0.000	0.000	0.000
453	B	516	ARG	1	0.840	0.917	93.693	-3.441	-3.441	0.000	0.000	0.000	0.000
454	B	517	ARG	1	0.823	0.873	88.762	-3.617	-3.617	0.000	0.000	0.000	0.000
455	B	518	GLU	-1	-0.857	-0.898	89.889	3.663	3.663	0.000	0.000	0.000	0.000
456	B	519	LEU	0	0.044	0.014	90.836	0.025	0.025	0.000	0.000	0.000	0.000
457	B	520	GLN	0	-0.034	-0.030	89.140	0.034	0.034	0.000	0.000	0.000	0.000
458	B	521	TRP	0	0.017	0.014	82.515	0.060	0.060	0.000	0.000	0.000	0.000
459	B	522	TYR	0	-0.040	-0.049	86.324	0.026	0.026	0.000	0.000	0.000	0.000
460	B	523	ASP	-1	-0.777	-0.860	87.431	3.666	3.666	0.000	0.000	0.000	0.000
461	B	524	CYS	0	-0.016	-0.005	88.111	0.043	0.043	0.000	0.000	0.000	0.000
462	B	525	GLU	-1	-0.846	-0.893	87.898	3.628	3.628	0.000	0.000	0.000	0.000
463	B	526	LEU	0	0.010	0.001	90.285	0.010	0.010	0.000	0.000	0.000	0.000
464	B	527	THR	0	0.019	0.012	91.131	0.009	0.009	0.000	0.000	0.000	0.000
465	B	528	LEU	0	-0.017	-0.031	94.005	-0.001	-0.001	0.000	0.000	0.000	0.000
466	B	529	ASP	-1	-0.778	-0.898	96.350	3.380	3.380	0.000	0.000	0.000	0.000
467	B	530	PRO	0	-0.033	-0.027	96.408	-0.040	-0.040	0.000	0.000	0.000	0.000
468	B	531	GLU	-1	-0.916	-0.958	97.486	3.318	3.318	0.000	0.000	0.000	0.000
469	B	532	THR	0	0.015	-0.021	100.151	-0.042	-0.042	0.000	0.000	0.000	0.000
470	B	533	ALA	0	-0.055	-0.024	102.260	-0.039	-0.039	0.000	0.000	0.000	0.000
471	B	534	HIS	0	0.065	0.037	104.129	0.016	0.016	0.000	0.000	0.000	0.000
472	B	535	GLN	0	-0.016	-0.029	106.915	-0.014	-0.014	0.000	0.000	0.000	0.000
473	B	536	VAL	0	-0.027	-0.001	108.697	0.003	0.003	0.000	0.000	0.000	0.000
474	B	537	LEU	0	-0.042	-0.013	105.877	0.001	0.001	0.000	0.000	0.000	0.000
475	B	538	THR	0	0.002	0.009	104.190	0.014	0.014	0.000	0.000	0.000	0.000
476	B	539	LEU	0	0.002	0.003	99.380	0.004	0.004	0.000	0.000	0.000	0.000
477	B	540	SER	0	-0.003	-0.012	98.823	0.012	0.012	0.000	0.000	0.000	0.000
478	B	541	GLU	-1	-0.840	-0.925	95.593	3.374	3.374	0.000	0.000	0.000	0.000
479	B	542	GLY	0	0.055	0.026	92.997	0.025	0.025	0.000	0.000	0.000	0.000
480	B	543	ASN	0	0.007	0.006	93.704	-0.005	-0.005	0.000	0.000	0.000	0.000
481	B	544	LYS	1	0.818	0.920	91.889	-3.536	-3.536	0.000	0.000	0.000	0.000
482	B	545	LYS	1	0.927	0.978	96.539	-3.265	-3.265	0.000	0.000	0.000	0.000
483	B	546	ALA	0	0.011	0.002	100.062	0.007	0.007	0.000	0.000	0.000	0.000
484	B	547	VAL	0	-0.031	-0.024	103.106	-0.015	-0.015	0.000	0.000	0.000	0.000
485	B	548	SER	0	0.041	0.055	106.630	-0.008	-0.008	0.000	0.000	0.000	0.000
486	B	549	GLY	0	-0.016	-0.025	109.663	-0.023	-0.023	0.000	0.000	0.000	0.000
487	B	550	ASN	0	0.023	0.007	110.818	-0.030	-0.030	0.000	0.000	0.000	0.000
488	B	551	THR	0	-0.066	-0.014	111.524	-0.030	-0.030	0.000	0.000	0.000	0.000
489	B	552	LYS	1	0.911	0.955	111.422	-2.870	-2.870	0.000	0.000	0.000	0.000
490	B	553	SER	0	0.027	0.013	105.942	0.000	0.000	0.000	0.000	0.000	0.000
491	B	554	PRO	0	0.022	0.004	107.583	-0.010	-0.010	0.000	0.000	0.000	0.000
492	B	555	THR	0	-0.031	-0.006	103.298	0.006	0.006	0.000	0.000	0.000	0.000
493	B	556	ASP	-1	-0.862	-0.951	105.716	3.020	3.020	0.000	0.000	0.000	0.000
494	B	557	HIS	0	0.017	0.025	98.737	-0.012	-0.012	0.000	0.000	0.000	0.000
495	B	558	LEU	0	0.052	0.023	102.816	-0.037	-0.037	0.000	0.000	0.000	0.000
496	B	559	GLU	-1	-0.884	-0.936	99.033	3.275	3.275	0.000	0.000	0.000	0.000
497	B	560	LYS	1	0.825	0.942	103.055	-3.155	-3.155	0.000	0.000	0.000	0.000
498	B	561	PHE	0	-0.014	-0.001	104.312	-0.022	-0.022	0.000	0.000	0.000	0.000
499	B	562	SER	0	-0.001	0.001	108.203	-0.005	-0.005	0.000	0.000	0.000	0.000
500	B	563	HIS	0	-0.023	-0.006	111.352	-0.041	-0.041	0.000	0.000	0.000	0.000
501	B	564	PHE	0	0.010	0.007	111.346	-0.014	-0.014	0.000	0.000	0.000	0.000
502	B	565	GLN	0	-0.030	-0.017	110.330	0.048	0.048	0.000	0.000	0.000	0.000
503	B	566	GLN	0	-0.017	-0.014	106.817	-0.010	-0.010	0.000	0.000	0.000	0.000
504	B	567	VAL	0	0.007	0.003	101.259	0.004	0.004	0.000	0.000	0.000	0.000
505	B	568	MET	0	0.016	0.021	99.777	-0.010	-0.010	0.000	0.000	0.000	0.000
506	B	569	CYS	0	-0.021	0.016	95.455	0.018	0.018	0.000	0.000	0.000	0.000
507	B	570	THR	0	0.036	0.006	91.711	-0.006	-0.006	0.000	0.000	0.000	0.000
508	B	571	LYS	1	0.862	0.925	88.084	-3.660	-3.660	0.000	0.000	0.000	0.000
509	B	572	GLY	0	0.031	0.020	91.946	-0.044	-0.044	0.000	0.000	0.000	0.000
510	B	573	LEU	0	-0.080	-0.047	91.476	0.046	0.046	0.000	0.000	0.000	0.000
511	B	574	SER	0	0.031	0.005	90.536	-0.042	-0.042	0.000	0.000	0.000	0.000
512	B	575	GLY	0	0.024	0.009	89.977	0.011	0.011	0.000	0.000	0.000	0.000
513	B	576	ARG	1	0.846	0.919	89.411	-3.639	-3.639	0.000	0.000	0.000	0.000
514	B	577	HIS	0	-0.002	-0.006	88.845	0.033	0.033	0.000	0.000	0.000	0.000
515	B	578	TYR	0	-0.016	-0.040	91.715	-0.064	-0.064	0.000	0.000	0.000	0.000
516	B	579	TRP	0	0.013	0.016	92.659	0.044	0.044	0.000	0.000	0.000	0.000
517	B	580	GLU	-1	-0.768	-0.854	94.713	3.420	3.420	0.000	0.000	0.000	0.000
518	B	581	LEU	0	-0.039	-0.022	96.750	0.027	0.027	0.000	0.000	0.000	0.000
519	B	582	GLU	-1	-0.831	-0.899	99.482	3.250	3.250	0.000	0.000	0.000	0.000
520	B	583	TRP	0	-0.012	-0.012	102.007	0.003	0.003	0.000	0.000	0.000	0.000
521	B	584	SER	0	-0.030	-0.036	105.527	-0.007	-0.007	0.000	0.000	0.000	0.000
522	B	585	GLY	0	0.033	0.003	108.911	-0.024	-0.024	0.000	0.000	0.000	0.000
523	B	586	TYR	0	-0.095	-0.070	111.534	0.001	0.001	0.000	0.000	0.000	0.000
524	B	587	VAL	0	-0.008	0.015	106.033	0.004	0.004	0.000	0.000	0.000	0.000
525	B	588	GLY	0	0.048	0.016	108.695	-0.016	-0.016	0.000	0.000	0.000	0.000
526	B	589	ALA	0	-0.041	-0.029	103.381	0.022	0.022	0.000	0.000	0.000	0.000
527	B	590	GLY	0	0.035	0.008	103.587	-0.021	-0.021	0.000	0.000	0.000	0.000
528	B	591	VAL	0	-0.012	0.010	99.347	0.036	0.036	0.000	0.000	0.000	0.000
529	B	592	THR	0	0.009	-0.005	101.149	-0.054	-0.054	0.000	0.000	0.000	0.000
530	B	593	TYR	0	0.101	0.077	100.364	0.044	0.044	0.000	0.000	0.000	0.000
531	B	594	LYS	1	0.958	0.975	95.619	-3.429	-3.429	0.000	0.000	0.000	0.000
532	B	595	GLY	0	0.010	-0.004	101.058	-0.014	-0.014	0.000	0.000	0.000	0.000
533	B	596	ILE	0	-0.081	-0.014	103.889	-0.030	-0.030	0.000	0.000	0.000	0.000
534	B	597	GLY	0	0.069	0.046	105.900	0.024	0.024	0.000	0.000	0.000	0.000
535	B	598	ARG	1	0.774	0.862	101.161	-3.185	-3.185	0.000	0.000	0.000	0.000
536	B	599	LYS	1	0.822	0.893	107.352	-3.053	-3.053	0.000	0.000	0.000	0.000
537	B	600	THR	0	0.004	-0.019	111.381	-0.029	-0.029	0.000	0.000	0.000	0.000
538	B	601	SER	0	0.005	0.012	114.154	0.015	0.015	0.000	0.000	0.000	0.000
539	B	602	THR	0	-0.011	-0.012	115.814	-0.026	-0.026	0.000	0.000	0.000	0.000
540	B	603	SER	0	0.035	0.000	114.936	0.017	0.017	0.000	0.000	0.000	0.000
541	B	604	ASP	-1	-0.787	-0.889	111.271	2.964	2.964	0.000	0.000	0.000	0.000
542	B	605	SER	0	-0.007	0.004	110.092	0.039	0.039	0.000	0.000	0.000	0.000
543	B	606	SER	0	0.006	0.038	110.149	0.017	0.017	0.000	0.000	0.000	0.000
544	B	607	LEU	0	0.074	0.012	105.529	0.000	0.000	0.000	0.000	0.000	0.000
545	B	608	GLY	0	-0.004	-0.003	109.176	-0.024	-0.024	0.000	0.000	0.000	0.000
546	B	609	LYS	1	0.854	0.913	110.717	-2.906	-2.906	0.000	0.000	0.000	0.000
547	B	610	ASN	0	-0.024	0.005	108.943	-0.007	-0.007	0.000	0.000	0.000	0.000
548	B	611	GLU	-1	-0.835	-0.914	109.313	2.939	2.939	0.000	0.000	0.000	0.000
549	B	612	LYS	1	0.876	0.925	105.162	-3.057	-3.057	0.000	0.000	0.000	0.000
550	B	613	SER	0	-0.001	0.012	104.768	0.021	0.021	0.000	0.000	0.000	0.000
551	B	614	TRP	0	0.005	0.017	103.615	-0.024	-0.024	0.000	0.000	0.000	0.000
552	B	615	LEU	0	-0.032	-0.015	105.906	0.025	0.025	0.000	0.000	0.000	0.000
553	B	616	PHE	0	0.029	0.015	106.382	-0.026	-0.026	0.000	0.000	0.000	0.000
554	B	617	GLU	-1	-0.837	-0.897	108.179	2.903	2.903	0.000	0.000	0.000	0.000
555	B	618	TYR	0	0.025	0.016	110.925	-0.029	-0.029	0.000	0.000	0.000	0.000
556	B	619	SER	0	-0.004	-0.001	112.877	-0.006	-0.006	0.000	0.000	0.000	0.000
557	B	620	THR	0	-0.012	0.004	116.602	0.005	0.005	0.000	0.000	0.000	0.000
558	B	621	LYS	1	0.916	0.955	118.009	-2.698	-2.698	0.000	0.000	0.000	0.000
559	B	622	SER	0	-0.015	-0.010	117.207	-0.021	-0.021	0.000	0.000	0.000	0.000
560	B	623	GLY	0	-0.037	-0.035	116.500	-0.023	-0.023	0.000	0.000	0.000	0.000
561	B	624	TYR	0	-0.035	-0.014	110.113	-0.002	-0.002	0.000	0.000	0.000	0.000
562	B	625	DGN	0	0.043	-0.004	111.310	0.009	0.009	0.000	0.000	0.000	0.000
563	B	626	GLN	0	-0.034	0.049	110.458	0.015	0.015	0.000	0.000	0.000	0.000
564	B	627	ILE	0	-0.077	-0.052	111.055	-0.027	-0.027	0.000	0.000	0.000	0.000
565	B	628	HIS	0	-0.033	-0.045	107.656	0.033	0.033	0.000	0.000	0.000	0.000
566	B	629	ASN	0	-0.001	0.018	111.174	-0.037	-0.037	0.000	0.000	0.000	0.000
567	B	630	SER	0	-0.024	-0.012	113.084	-0.029	-0.029	0.000	0.000	0.000	0.000
568	B	631	LYS	1	0.895	0.954	113.703	-2.899	-2.899	0.000	0.000	0.000	0.000
569	B	632	LYN	0	0.009	0.014	114.788	0.033	0.033	0.000	0.000	0.000	0.000
570	B	633	THR	0	-0.007	-0.007	114.888	-0.018	-0.018	0.000	0.000	0.000	0.000
571	B	634	ARG	1	1.015	0.986	115.154	-2.730	-2.730	0.000	0.000	0.000	0.000
572	B	635	VAL	0	0.052	0.034	110.553	0.003	0.003	0.000	0.000	0.000	0.000
573	B	636	THR	0	-0.047	-0.026	113.765	-0.013	-0.013	0.000	0.000	0.000	0.000
574	B	637	VAL	0	0.015	0.009	110.119	0.027	0.027	0.000	0.000	0.000	0.000
575	B	638	SER	0	-0.003	-0.003	111.405	-0.025	-0.025	0.000	0.000	0.000	0.000
576	B	639	SER	0	-0.011	0.002	109.487	-0.011	-0.011	0.000	0.000	0.000	0.000
577	B	640	THR	0	0.018	-0.003	110.937	0.027	0.027	0.000	0.000	0.000	0.000
578	B	641	GLY	0	0.054	0.046	111.930	0.003	0.003	0.000	0.000	0.000	0.000
579	B	642	PHE	0	-0.002	-0.002	104.954	0.009	0.009	0.000	0.000	0.000	0.000
580	B	643	LYS	1	0.872	0.926	101.464	-3.220	-3.220	0.000	0.000	0.000	0.000
581	B	644	LEU	0	-0.009	-0.005	97.828	0.007	0.007	0.000	0.000	0.000	0.000
582	B	645	LEU	0	-0.004	0.014	101.921	-0.017	-0.017	0.000	0.000	0.000	0.000
583	B	646	GLY	0	0.028	-0.003	98.846	0.038	0.038	0.000	0.000	0.000	0.000
584	B	647	VAL	0	-0.024	-0.016	98.346	-0.035	-0.035	0.000	0.000	0.000	0.000
585	B	648	TYR	0	-0.028	-0.035	92.589	0.057	0.057	0.000	0.000	0.000	0.000
586	B	649	LEU	0	-0.028	0.005	94.941	-0.034	-0.034	0.000	0.000	0.000	0.000
587	B	650	ASP	-1	-0.740	-0.854	93.763	3.559	3.559	0.000	0.000	0.000	0.000
588	B	651	TRP	0	0.002	-0.026	93.514	-0.014	-0.014	0.000	0.000	0.000	0.000
589	B	652	PRO	0	-0.008	-0.007	91.542	-0.026	-0.026	0.000	0.000	0.000	0.000
590	B	653	ALA	0	-0.032	0.000	94.649	-0.017	-0.017	0.000	0.000	0.000	0.000
591	B	654	GLY	0	-0.013	0.015	96.925	-0.035	-0.035	0.000	0.000	0.000	0.000
592	B	655	THR	0	0.011	-0.006	98.738	-0.035	-0.035	0.000	0.000	0.000	0.000
593	B	656	LEU	0	-0.057	-0.026	98.997	0.038	0.038	0.000	0.000	0.000	0.000
594	B	657	SER	0	0.004	-0.017	99.998	-0.030	-0.030	0.000	0.000	0.000	0.000
595	B	658	PHE	0	-0.004	-0.005	101.064	0.026	0.026	0.000	0.000	0.000	0.000
596	B	659	TYR	0	0.006	-0.031	99.122	-0.009	-0.009	0.000	0.000	0.000	0.000
597	B	660	MET	0	-0.036	-0.001	102.898	0.011	0.011	0.000	0.000	0.000	0.000
598	B	661	VAL	0	-0.004	-0.006	97.822	0.020	0.020	0.000	0.000	0.000	0.000
599	B	662	ASN	0	0.022	0.002	100.625	-0.001	-0.001	0.000	0.000	0.000	0.000
600	B	663	LYS	1	0.992	0.999	96.417	-3.369	-3.369	0.000	0.000	0.000	0.000
601	B	664	ALA	0	0.001	-0.009	94.854	0.025	0.025	0.000	0.000	0.000	0.000
602	B	665	TRP	0	-0.037	-0.013	95.315	0.025	0.025	0.000	0.000	0.000	0.000
603	B	666	VAL	0	0.006	0.006	97.717	-0.012	-0.012	0.000	0.000	0.000	0.000
604	B	667	THR	0	-0.014	-0.008	100.237	-0.015	-0.015	0.000	0.000	0.000	0.000
605	B	668	HIS	0	0.063	0.050	102.982	0.015	0.015	0.000	0.000	0.000	0.000
606	B	669	LEU	0	-0.081	-0.041	104.288	-0.031	-0.031	0.000	0.000	0.000	0.000
607	B	670	HIS	0	0.016	0.002	105.988	-0.040	-0.040	0.000	0.000	0.000	0.000
608	B	671	THR	0	0.046	0.025	102.682	0.052	0.052	0.000	0.000	0.000	0.000
609	B	672	PHE	0	-0.067	-0.016	104.274	-0.039	-0.039	0.000	0.000	0.000	0.000
610	B	673	HIS	0	0.031	0.005	103.320	0.052	0.052	0.000	0.000	0.000	0.000
611	B	674	THR	0	-0.037	-0.016	103.461	-0.042	-0.042	0.000	0.000	0.000	0.000
612	B	675	LYS	1	0.981	0.991	100.778	-3.168	-3.168	0.000	0.000	0.000	0.000
613	B	676	PHE	0	-0.030	-0.002	98.435	-0.023	-0.023	0.000	0.000	0.000	0.000
614	B	677	ASN	0	-0.010	-0.024	98.801	0.039	0.039	0.000	0.000	0.000	0.000
615	B	678	GLU	-1	-0.895	-0.949	97.287	3.273	3.273	0.000	0.000	0.000	0.000
616	B	679	ALA	0	0.008	0.028	93.762	-0.004	-0.004	0.000	0.000	0.000	0.000
617	B	680	VAL	0	-0.015	-0.010	95.685	-0.035	-0.035	0.000	0.000	0.000	0.000
618	B	681	TYR	0	0.036	0.010	94.039	0.041	0.041	0.000	0.000	0.000	0.000
619	B	682	PRO	0	-0.017	-0.015	95.889	-0.041	-0.041	0.000	0.000	0.000	0.000
620	B	683	ALA	0	-0.033	-0.008	99.029	0.011	0.011	0.000	0.000	0.000	0.000
621	B	684	PHE	0	0.000	-0.023	99.555	-0.004	-0.004	0.000	0.000	0.000	0.000
622	B	685	LEU	0	0.022	0.022	104.869	-0.004	-0.004	0.000	0.000	0.000	0.000
623	B	686	ILE	0	-0.056	-0.037	104.930	-0.002	-0.002	0.000	0.000	0.000	0.000
624	B	687	GLY	0	0.084	0.030	109.618	-0.002	-0.002	0.000	0.000	0.000	0.000
625	B	688	ASP	-1	-0.922	-0.961	113.114	2.847	2.847	0.000	0.000	0.000	0.000
626	B	689	ALA	0	0.109	0.048	114.676	-0.010	-0.010	0.000	0.000	0.000	0.000
627	B	690	GLN	0	0.029	-0.010	118.529	-0.006	-0.006	0.000	0.000	0.000	0.000
628	B	691	GLN	0	0.024	0.030	120.749	-0.006	-0.006	0.000	0.000	0.000	0.000
629	B	692	LYS	1	0.894	0.912	119.567	-2.654	-2.654	0.000	0.000	0.000	0.000
630	B	693	VAL	0	-0.006	0.028	116.722	0.015	0.015	0.000	0.000	0.000	0.000
631	B	694	ASN	0	-0.001	0.007	112.670	-0.007	-0.007	0.000	0.000	0.000	0.000
632	B	695	GLY	0	0.058	0.028	110.065	-0.002	-0.002	0.000	0.000	0.000	0.000
633	B	696	GLN	0	-0.011	-0.004	105.291	-0.014	-0.014	0.000	0.000	0.000	0.000
634	B	697	ILE	0	0.019	0.015	101.906	-0.006	-0.006	0.000	0.000	0.000	0.000
635	B	698	LYS	1	0.826	0.906	95.971	-3.373	-3.373	0.000	0.000	0.000	0.000
636	B	699	LEU	0	0.013	-0.001	95.956	0.007	0.007	0.000	0.000	0.000	0.000
637	B	700	LEU	0	0.020	0.007	91.668	0.033	0.033	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:4:ASP)