FMO DATABASE

FMODB ID: J2M59

Calculation Name: 1Z63-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Z63

Chain ID: A

ChEMBL ID:

UniProt ID: Q97XQ7

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	472
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9317275.376706
FMO2-HF: Nuclear repulsion	9129287.267506
FMO2-HF: Total energy	-187988.109199
FMO2-MP2: Total energy	-188542.40333

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:432:PHE)

Summations of interaction energy for fragment #1(A:432:PHE)

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.
-9.233	-0.618	11.626	-5.663	-14.58	-0.023

Interaction energy analysis for fragmet #1(A:432:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : 0.013

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	434	LEU	0	-0.045	-0.017	2.330	-1.599	1.643	1.839	-1.838	-3.244	0.008
4	A	435	LEU	0	0.005	0.005	4.803	-0.490	-0.335	-0.001	-0.017	-0.137	0.000
5	A	436	GLU	-1	-0.902	-0.949	8.204	-0.377	-0.377	0.000	0.000	0.000	0.000
6	A	437	PRO	0	-0.041	-0.030	10.873	0.042	0.042	0.000	0.000	0.000	0.000
7	A	438	TYR	0	0.002	-0.002	13.047	-0.019	-0.019	0.000	0.000	0.000	0.000
8	A	439	ASN	0	-0.039	-0.007	15.831	-0.018	-0.018	0.000	0.000	0.000	0.000
9	A	440	ILE	0	-0.013	0.000	14.959	0.011	0.011	0.000	0.000	0.000	0.000
10	A	441	LYS	1	0.920	0.953	18.058	0.050	0.050	0.000	0.000	0.000	0.000
11	A	442	ALA	0	-0.008	-0.018	18.225	0.007	0.007	0.000	0.000	0.000	0.000
12	A	443	ASN	0	-0.047	-0.018	16.783	0.000	0.000	0.000	0.000	0.000	0.000
13	A	444	LEU	0	0.019	0.008	11.000	0.009	0.009	0.000	0.000	0.000	0.000
14	A	445	ARG	1	0.946	1.002	12.896	0.044	0.044	0.000	0.000	0.000	0.000
15	A	446	PRO	0	0.072	0.020	9.878	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	447	TYR	0	0.002	-0.014	8.248	-0.065	-0.065	0.000	0.000	0.000	0.000
17	A	448	GLN	0	-0.022	-0.003	7.923	-0.041	-0.041	0.000	0.000	0.000	0.000
18	A	449	ILE	0	0.046	0.020	7.088	0.015	0.015	0.000	0.000	0.000	0.000
19	A	450	LYS	1	0.928	0.979	4.008	0.196	0.434	0.000	-0.026	-0.212	0.000
20	A	451	GLY	0	0.034	0.023	3.366	-1.549	-0.695	0.026	-0.390	-0.490	-0.003
21	A	452	PHE	0	0.007	0.006	5.974	0.114	0.114	0.000	0.000	0.000	0.000
22	A	453	SER	0	-0.024	-0.032	3.964	-0.355	0.021	0.003	-0.086	-0.293	0.000
23	A	454	TRP	0	0.019	0.005	2.031	-1.659	-0.336	4.997	-2.741	-3.580	0.000
24	A	455	MET	0	-0.028	-0.009	2.893	2.158	0.109	0.017	2.383	-0.351	-0.002
25	A	456	ARG	1	0.781	0.855	6.383	-0.092	-0.092	0.000	0.000	0.000	0.000
26	A	457	PHE	0	0.026	0.012	2.731	-5.388	-1.102	4.746	-2.936	-6.096	-0.026
27	A	458	MET	0	0.056	0.029	4.493	-0.039	0.151	-0.001	-0.012	-0.177	0.000
28	A	459	ASN	0	-0.033	-0.006	6.754	-0.044	-0.044	0.000	0.000	0.000	0.000
29	A	460	LYS	1	0.795	0.879	7.694	-0.130	-0.130	0.000	0.000	0.000	0.000
30	A	461	LEU	0	-0.081	-0.030	5.844	-0.023	-0.023	0.000	0.000	0.000	0.000
31	A	462	GLY	0	-0.020	-0.001	9.398	-0.022	-0.022	0.000	0.000	0.000	0.000
32	A	463	PHE	0	-0.003	0.001	9.203	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	464	GLY	0	-0.021	-0.021	11.423	-0.032	-0.032	0.000	0.000	0.000	0.000
34	A	465	ILE	0	-0.036	0.004	7.398	0.014	0.014	0.000	0.000	0.000	0.000
35	A	466	CYS	0	-0.046	-0.052	10.700	-0.038	-0.038	0.000	0.000	0.000	0.000
36	A	467	LEU	0	-0.028	-0.003	9.397	0.012	0.012	0.000	0.000	0.000	0.000
37	A	468	ALA	0	0.039	-0.008	11.927	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	469	ASP	-1	-0.792	-0.844	11.519	0.041	0.041	0.000	0.000	0.000	0.000
39	A	470	ASP	-1	-0.716	-0.831	14.271	0.076	0.076	0.000	0.000	0.000	0.000
40	A	471	MET	0	-0.021	-0.011	17.350	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	472	GLY	0	0.044	0.019	18.941	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	473	LEU	0	-0.025	-0.012	12.824	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	474	GLY	0	-0.007	0.004	14.592	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	475	LYS	1	0.854	0.919	13.632	-0.079	-0.079	0.000	0.000	0.000	0.000
45	A	476	THR	0	0.023	0.003	14.377	0.002	0.002	0.000	0.000	0.000	0.000
46	A	477	LEU	0	0.053	0.035	14.707	0.002	0.002	0.000	0.000	0.000	0.000
47	A	478	GLN	0	0.035	0.021	9.448	-0.028	-0.028	0.000	0.000	0.000	0.000
48	A	479	THR	0	-0.033	-0.044	12.266	0.019	0.019	0.000	0.000	0.000	0.000
49	A	480	ILE	0	-0.004	-0.007	13.798	0.009	0.009	0.000	0.000	0.000	0.000
50	A	481	ALA	0	-0.015	0.001	11.597	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	482	VAL	0	-0.013	-0.005	9.686	0.002	0.002	0.000	0.000	0.000	0.000
52	A	483	PHE	0	0.005	0.004	12.242	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	484	SER	0	0.013	-0.015	15.511	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	485	ASP	-1	-0.793	-0.896	11.471	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	486	ALA	0	0.006	-0.011	13.694	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	487	LYS	1	0.842	0.906	14.932	0.000	0.000	0.000	0.000	0.000	0.000
57	A	488	LYS	1	0.891	0.959	12.459	0.143	0.143	0.000	0.000	0.000	0.000
58	A	489	GLU	-1	-0.847	-0.898	11.374	-0.038	-0.038	0.000	0.000	0.000	0.000
59	A	490	ASN	0	-0.070	-0.037	15.895	0.018	0.018	0.000	0.000	0.000	0.000
60	A	491	GLU	-1	-0.805	-0.862	13.326	0.148	0.148	0.000	0.000	0.000	0.000
61	A	492	LEU	0	-0.019	0.007	17.488	0.015	0.015	0.000	0.000	0.000	0.000
62	A	493	THR	0	-0.027	0.010	19.133	0.007	0.007	0.000	0.000	0.000	0.000
63	A	494	PRO	0	0.020	0.018	22.895	0.001	0.001	0.000	0.000	0.000	0.000
64	A	495	SER	0	0.001	-0.039	19.513	0.015	0.015	0.000	0.000	0.000	0.000
65	A	496	LEU	0	-0.019	-0.001	21.285	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	497	VAL	0	0.016	0.011	19.752	0.010	0.010	0.000	0.000	0.000	0.000
67	A	498	ILE	0	-0.031	-0.019	21.914	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	499	CYS	0	0.005	0.014	23.041	0.004	0.004	0.000	0.000	0.000	0.000
69	A	500	PRO	0	0.008	-0.006	24.483	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	501	LEU	0	0.012	0.003	27.600	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	502	SER	0	-0.030	-0.016	28.723	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	503	VAL	0	0.040	0.014	24.211	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	504	LEU	0	0.019	0.014	26.058	0.000	0.000	0.000	0.000	0.000	0.000
74	A	505	LYS	1	0.928	0.960	27.480	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	506	ASN	0	-0.003	0.007	24.522	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	507	TRP	0	-0.005	-0.010	17.575	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	508	GLU	-1	-0.927	-0.959	23.844	0.011	0.011	0.000	0.000	0.000	0.000
78	A	509	GLU	-1	-0.856	-0.903	26.203	0.000	0.000	0.000	0.000	0.000	0.000
79	A	510	GLU	-1	-0.868	-0.929	19.727	0.001	0.001	0.000	0.000	0.000	0.000
80	A	511	LEU	0	-0.027	-0.020	20.538	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	512	SER	0	-0.026	-0.012	22.731	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	513	LYS	1	0.924	0.984	23.390	0.019	0.019	0.000	0.000	0.000	0.000
83	A	514	PHE	0	-0.015	-0.027	19.146	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	515	ALA	0	0.037	0.027	19.634	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	516	PRO	0	-0.010	0.004	21.621	0.004	0.004	0.000	0.000	0.000	0.000
86	A	517	HIS	0	-0.043	-0.016	19.798	0.002	0.002	0.000	0.000	0.000	0.000
87	A	518	LEU	0	-0.006	0.017	19.307	0.001	0.001	0.000	0.000	0.000	0.000
88	A	519	ARG	1	0.937	0.972	23.696	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	520	PHE	0	0.006	-0.001	24.946	0.006	0.006	0.000	0.000	0.000	0.000
90	A	521	ALA	0	0.035	0.015	26.915	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	522	VAL	0	0.017	0.015	28.586	0.004	0.004	0.000	0.000	0.000	0.000
92	A	523	PHE	0	-0.018	-0.021	30.065	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	524	HIS	0	-0.010	-0.021	31.794	0.005	0.005	0.000	0.000	0.000	0.000
94	A	525	GLU	-1	-0.884	-0.951	34.173	0.021	0.021	0.000	0.000	0.000	0.000
95	A	526	ASP	-1	-0.850	-0.939	37.565	0.015	0.015	0.000	0.000	0.000	0.000
96	A	527	ARG	1	0.828	0.913	34.361	-0.035	-0.035	0.000	0.000	0.000	0.000
97	A	528	SER	0	-0.028	-0.021	36.649	0.001	0.001	0.000	0.000	0.000	0.000
98	A	529	LYS	1	0.848	0.941	39.043	-0.015	-0.015	0.000	0.000	0.000	0.000
99	A	530	ILE	0	-0.002	0.013	32.554	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	531	LYS	1	0.899	0.957	34.427	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	532	LEU	0	0.022	-0.016	29.594	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	533	GLU	-1	-0.869	-0.955	28.859	0.027	0.027	0.000	0.000	0.000	0.000
103	A	534	ASP	-1	-0.887	-0.911	29.322	0.010	0.010	0.000	0.000	0.000	0.000
104	A	535	TYR	0	-0.068	-0.036	27.764	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	536	ASP	-1	-0.804	-0.858	22.625	0.008	0.008	0.000	0.000	0.000	0.000
106	A	537	ILE	0	0.010	-0.001	20.086	0.009	0.009	0.000	0.000	0.000	0.000
107	A	538	ILE	0	0.001	0.016	23.749	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	539	LEU	0	0.017	0.020	23.654	0.006	0.006	0.000	0.000	0.000	0.000
109	A	540	THR	0	0.015	-0.004	26.048	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	541	THR	0	0.019	0.017	27.153	0.000	0.000	0.000	0.000	0.000	0.000
111	A	542	TYR	0	0.021	-0.028	22.940	0.001	0.001	0.000	0.000	0.000	0.000
112	A	543	ALA	0	-0.041	-0.033	28.866	0.000	0.000	0.000	0.000	0.000	0.000
113	A	544	VAL	0	0.025	0.005	31.561	0.000	0.000	0.000	0.000	0.000	0.000
114	A	545	LEU	0	0.044	0.038	27.151	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	546	LEU	0	-0.079	-0.039	30.854	0.001	0.001	0.000	0.000	0.000	0.000
116	A	547	ARG	1	0.832	0.910	33.548	-0.043	-0.043	0.000	0.000	0.000	0.000
117	A	548	ASP	-1	-0.775	-0.892	33.282	0.034	0.034	0.000	0.000	0.000	0.000
118	A	549	THR	0	0.032	0.023	33.105	0.003	0.003	0.000	0.000	0.000	0.000
119	A	550	ARG	1	0.895	0.960	33.155	-0.027	-0.027	0.000	0.000	0.000	0.000
120	A	551	LEU	0	-0.014	-0.003	28.550	0.002	0.002	0.000	0.000	0.000	0.000
121	A	552	LYS	1	0.821	0.881	29.090	-0.060	-0.060	0.000	0.000	0.000	0.000
122	A	553	GLU	-1	-0.925	-0.958	29.713	0.055	0.055	0.000	0.000	0.000	0.000
123	A	554	VAL	0	0.022	0.014	26.325	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	555	GLU	-1	-0.862	-0.908	25.508	0.081	0.081	0.000	0.000	0.000	0.000
125	A	556	TRP	0	-0.016	-0.007	22.057	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	557	LYS	1	0.862	0.946	18.717	-0.039	-0.039	0.000	0.000	0.000	0.000
127	A	558	TYR	0	0.026	-0.017	11.174	0.017	0.017	0.000	0.000	0.000	0.000
128	A	559	ILE	0	-0.012	-0.002	17.350	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	560	VAL	0	-0.043	-0.013	15.800	0.014	0.014	0.000	0.000	0.000	0.000
130	A	561	ILE	0	-0.024	0.009	18.073	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	562	ASP	-1	-0.778	-0.918	18.827	0.065	0.065	0.000	0.000	0.000	0.000
132	A	563	GLU	-1	-0.727	-0.813	19.902	0.070	0.070	0.000	0.000	0.000	0.000
133	A	564	ALA	0	0.072	0.014	19.152	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	565	GLN	0	0.061	0.018	21.173	0.008	0.008	0.000	0.000	0.000	0.000
135	A	566	ASN	0	-0.136	-0.074	23.749	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	567	ILE	0	-0.020	-0.023	22.460	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	568	LYS	1	0.900	0.980	25.197	-0.079	-0.079	0.000	0.000	0.000	0.000
138	A	569	ASN	0	0.046	0.026	26.125	0.007	0.007	0.000	0.000	0.000	0.000
139	A	570	PRO	0	0.076	0.070	27.274	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	571	GLN	0	0.012	-0.013	28.880	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	572	THR	0	-0.049	-0.046	30.281	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	573	LYS	1	0.993	0.984	31.855	-0.049	-0.049	0.000	0.000	0.000	0.000
143	A	574	ILE	0	0.080	0.039	27.392	0.001	0.001	0.000	0.000	0.000	0.000
144	A	575	PHE	0	0.019	0.039	23.859	0.002	0.002	0.000	0.000	0.000	0.000
145	A	576	LYS	1	0.824	0.905	27.302	-0.072	-0.072	0.000	0.000	0.000	0.000
146	A	577	ALA	0	-0.021	-0.024	29.147	0.002	0.002	0.000	0.000	0.000	0.000
147	A	578	VAL	0	0.033	0.016	23.335	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	579	LYS	1	0.881	0.944	24.068	-0.131	-0.131	0.000	0.000	0.000	0.000
149	A	580	GLU	-1	-0.888	-0.918	25.408	0.081	0.081	0.000	0.000	0.000	0.000
150	A	581	LEU	0	-0.033	0.008	24.134	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	582	LYS	1	0.871	0.925	24.053	-0.062	-0.062	0.000	0.000	0.000	0.000
152	A	583	SER	0	0.030	0.001	19.028	0.000	0.000	0.000	0.000	0.000	0.000
153	A	584	LYS	1	0.863	0.956	16.218	-0.126	-0.126	0.000	0.000	0.000	0.000
154	A	585	TYR	0	-0.046	-0.055	13.332	0.022	0.022	0.000	0.000	0.000	0.000
155	A	586	ARG	1	0.847	0.920	14.056	-0.235	-0.235	0.000	0.000	0.000	0.000
156	A	587	ILE	0	0.019	0.002	11.781	0.024	0.024	0.000	0.000	0.000	0.000
157	A	588	ALA	0	-0.019	0.011	13.924	-0.020	-0.020	0.000	0.000	0.000	0.000
158	A	589	LEU	0	0.018	0.024	13.964	0.009	0.009	0.000	0.000	0.000	0.000
159	A	590	THR	0	0.004	-0.007	16.268	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	591	GLY	0	0.009	0.016	17.307	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	592	THR	0	0.038	0.023	19.186	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	593	PRO	0	0.011	0.003	18.184	0.009	0.009	0.000	0.000	0.000	0.000
163	A	594	ILE	0	0.010	-0.007	15.761	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	595	GLU	-1	-0.863	-0.944	15.593	0.190	0.190	0.000	0.000	0.000	0.000
165	A	596	ASN	0	-0.053	-0.030	18.745	0.003	0.003	0.000	0.000	0.000	0.000
166	A	597	LYS	1	0.875	0.949	22.298	-0.110	-0.110	0.000	0.000	0.000	0.000
167	A	598	VAL	0	0.037	0.005	23.916	0.002	0.002	0.000	0.000	0.000	0.000
168	A	599	ASP	-1	-0.878	-0.946	24.667	0.104	0.104	0.000	0.000	0.000	0.000
169	A	600	ASP	-1	-0.822	-0.924	23.366	0.099	0.099	0.000	0.000	0.000	0.000
170	A	601	LEU	0	0.001	0.018	18.577	0.002	0.002	0.000	0.000	0.000	0.000
171	A	602	TRP	0	0.006	0.009	20.482	0.001	0.001	0.000	0.000	0.000	0.000
172	A	603	SER	0	-0.015	-0.006	21.669	0.011	0.011	0.000	0.000	0.000	0.000
173	A	604	ILE	0	0.071	0.027	17.341	0.004	0.004	0.000	0.000	0.000	0.000
174	A	605	MET	0	0.067	0.034	14.373	0.008	0.008	0.000	0.000	0.000	0.000
175	A	606	THR	0	-0.082	-0.054	17.966	0.009	0.009	0.000	0.000	0.000	0.000
176	A	607	PHE	0	-0.003	-0.009	17.995	0.001	0.001	0.000	0.000	0.000	0.000
177	A	608	LEU	0	-0.037	-0.002	13.828	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	609	ASN	0	0.033	0.022	13.292	0.036	0.036	0.000	0.000	0.000	0.000
179	A	610	PRO	0	-0.023	-0.015	17.253	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	611	GLY	0	0.023	0.015	20.889	0.009	0.009	0.000	0.000	0.000	0.000
181	A	612	LEU	0	0.002	0.029	15.334	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	613	LEU	0	0.026	0.011	19.821	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	614	GLY	0	-0.009	0.003	22.624	-0.014	-0.014	0.000	0.000	0.000	0.000
184	A	615	SER	0	-0.012	-0.019	25.770	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	616	TYR	0	0.024	0.007	27.233	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	617	SER	0	0.004	-0.004	28.717	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	618	GLU	-1	-0.821	-0.904	28.734	0.137	0.137	0.000	0.000	0.000	0.000
188	A	619	PHE	0	0.012	0.007	23.553	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	620	LYS	1	0.988	0.969	27.553	-0.086	-0.086	0.000	0.000	0.000	0.000
190	A	621	SER	0	-0.087	-0.041	29.997	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	622	LYS	1	0.902	0.933	28.390	-0.135	-0.135	0.000	0.000	0.000	0.000
192	A	623	PHE	0	0.051	0.027	23.863	0.003	0.003	0.000	0.000	0.000	0.000
193	A	624	ALA	0	0.012	0.026	27.532	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	625	THR	0	0.003	0.011	28.973	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	626	PRO	0	0.019	0.012	29.933	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	627	ILE	0	0.033	0.015	24.882	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	628	LYS	1	0.791	0.882	29.223	-0.097	-0.097	0.000	0.000	0.000	0.000
198	A	629	LYS	1	0.853	0.933	31.501	-0.076	-0.076	0.000	0.000	0.000	0.000
199	A	630	GLY	0	0.003	0.016	32.337	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	631	ASP	-1	-0.809	-0.923	29.970	0.120	0.120	0.000	0.000	0.000	0.000
201	A	632	ASN	0	-0.053	-0.026	27.529	0.004	0.004	0.000	0.000	0.000	0.000
202	A	633	MET	0	0.073	0.033	26.150	0.010	0.010	0.000	0.000	0.000	0.000
203	A	634	ALA	0	-0.003	0.015	25.852	0.012	0.012	0.000	0.000	0.000	0.000
204	A	635	LYS	1	0.901	0.945	23.423	-0.111	-0.111	0.000	0.000	0.000	0.000
205	A	636	GLU	-1	-0.935	-0.968	21.739	0.185	0.185	0.000	0.000	0.000	0.000
206	A	637	GLU	-1	-0.840	-0.915	20.496	0.269	0.269	0.000	0.000	0.000	0.000
207	A	638	LEU	0	0.007	-0.002	19.955	0.021	0.021	0.000	0.000	0.000	0.000
208	A	639	LYS	1	0.880	0.931	17.218	-0.233	-0.233	0.000	0.000	0.000	0.000
209	A	640	ALA	0	-0.001	0.022	16.323	0.033	0.033	0.000	0.000	0.000	0.000
210	A	641	ILE	0	-0.027	-0.002	15.501	0.046	0.046	0.000	0.000	0.000	0.000
211	A	642	ILE	0	-0.007	-0.013	15.150	0.021	0.021	0.000	0.000	0.000	0.000
212	A	643	SER	0	-0.008	-0.044	12.934	0.011	0.011	0.000	0.000	0.000	0.000
213	A	644	PRO	0	-0.004	0.014	9.420	0.033	0.033	0.000	0.000	0.000	0.000
214	A	645	PHE	0	-0.045	-0.029	8.483	0.032	0.032	0.000	0.000	0.000	0.000
215	A	646	ILE	0	-0.025	-0.018	10.439	-0.061	-0.061	0.000	0.000	0.000	0.000
216	A	647	LEU	0	-0.004	0.030	5.924	0.028	0.028	0.000	0.000	0.000	0.000
217	A	648	ARG	1	0.817	0.878	9.660	-0.164	-0.164	0.000	0.000	0.000	0.000
218	A	649	ARG	1	0.766	0.830	7.261	0.041	0.041	0.000	0.000	0.000	0.000
219	A	650	THR	0	0.008	-0.017	13.146	-0.023	-0.023	0.000	0.000	0.000	0.000
220	A	651	LYS	1	0.801	0.873	16.230	-0.043	-0.043	0.000	0.000	0.000	0.000
221	A	652	TYR	0	0.009	-0.001	18.540	-0.013	-0.013	0.000	0.000	0.000	0.000
222	A	653	ASP	-1	-0.848	-0.890	14.268	0.116	0.116	0.000	0.000	0.000	0.000
223	A	654	LYS	1	0.902	0.945	16.487	-0.061	-0.061	0.000	0.000	0.000	0.000
224	A	655	ALA	0	-0.035	-0.018	11.871	-0.016	-0.016	0.000	0.000	0.000	0.000
225	A	656	ILE	0	0.060	0.008	12.332	-0.026	-0.026	0.000	0.000	0.000	0.000
226	A	657	ILE	0	-0.001	0.020	15.029	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	658	ASN	0	-0.034	-0.022	18.374	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	659	ASP	-1	-0.861	-0.929	13.873	-0.106	-0.106	0.000	0.000	0.000	0.000
229	A	660	LEU	0	-0.029	-0.020	16.650	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	661	PRO	0	-0.047	-0.012	18.598	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	662	ASP	-1	-0.872	-0.940	21.871	-0.015	-0.015	0.000	0.000	0.000	0.000
232	A	663	LYS	1	0.856	0.929	24.710	0.014	0.014	0.000	0.000	0.000	0.000
233	A	664	ILE	0	-0.046	-0.025	20.810	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	665	GLU	-1	-0.883	-0.938	24.247	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	666	THR	0	-0.032	0.000	23.469	0.000	0.000	0.000	0.000	0.000	0.000
236	A	667	ASN	0	0.051	0.030	26.289	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	668	VAL	0	0.007	-0.002	28.613	0.002	0.002	0.000	0.000	0.000	0.000
238	A	669	TYR	0	-0.006	-0.038	28.994	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	670	CYS	0	-0.041	-0.002	32.463	0.004	0.004	0.000	0.000	0.000	0.000
240	A	671	ASN	0	0.021	0.015	35.495	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	672	LEU	0	0.003	0.007	38.181	0.000	0.000	0.000	0.000	0.000	0.000
242	A	673	THR	0	0.003	-0.006	41.917	0.001	0.001	0.000	0.000	0.000	0.000
243	A	674	PRO	0	0.027	-0.008	43.931	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	675	GLU	-1	-0.737	-0.834	46.843	0.014	0.014	0.000	0.000	0.000	0.000
245	A	676	GLN	0	0.046	0.014	43.216	0.000	0.000	0.000	0.000	0.000	0.000
246	A	677	ALA	0	0.000	-0.005	45.399	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	678	ALA	0	-0.025	0.004	47.200	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	679	MET	0	0.014	-0.004	50.265	0.000	0.000	0.000	0.000	0.000	0.000
249	A	680	TYR	0	0.001	-0.018	45.304	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	681	LYS	1	0.942	0.967	47.028	-0.012	-0.012	0.000	0.000	0.000	0.000
251	A	682	ALA	0	-0.005	0.003	50.930	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	683	GLU	-1	-0.753	-0.852	52.210	0.004	0.004	0.000	0.000	0.000	0.000
253	A	684	VAL	0	-0.020	-0.013	49.232	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	685	GLU	-1	-0.991	-0.978	52.637	0.005	0.005	0.000	0.000	0.000	0.000
255	A	686	ASN	0	0.003	-0.009	55.231	0.000	0.000	0.000	0.000	0.000	0.000
256	A	687	LEU	0	0.047	0.042	53.742	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	688	PHE	0	-0.034	-0.040	52.105	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	689	ASN	0	-0.017	-0.009	57.559	0.000	0.000	0.000	0.000	0.000	0.000
259	A	690	ASN	0	-0.009	0.004	60.516	0.000	0.000	0.000	0.000	0.000	0.000
260	A	691	ILE	0	-0.046	-0.007	57.308	0.000	0.000	0.000	0.000	0.000	0.000
261	A	692	ASP	-1	-0.901	-0.952	60.277	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	693	SER	0	-0.104	-0.046	62.591	0.000	0.000	0.000	0.000	0.000	0.000
263	A	694	VAL	0	-0.037	-0.029	62.303	0.000	0.000	0.000	0.000	0.000	0.000
264	A	695	THR	0	0.077	-0.003	62.376	0.000	0.000	0.000	0.000	0.000	0.000
265	A	696	GLY	0	0.003	0.015	62.613	0.000	0.000	0.000	0.000	0.000	0.000
266	A	697	ILE	0	0.037	0.003	61.427	0.000	0.000	0.000	0.000	0.000	0.000
267	A	698	LYS	1	0.988	0.991	61.310	0.000	0.000	0.000	0.000	0.000	0.000
268	A	699	ARG	1	0.943	1.004	55.659	0.004	0.004	0.000	0.000	0.000	0.000
269	A	700	LYS	1	0.882	0.938	55.425	0.005	0.005	0.000	0.000	0.000	0.000
270	A	701	GLY	0	0.016	0.004	56.529	0.000	0.000	0.000	0.000	0.000	0.000
271	A	702	MET	0	-0.037	-0.016	57.606	0.000	0.000	0.000	0.000	0.000	0.000
272	A	703	ILE	0	0.038	0.002	52.711	0.001	0.001	0.000	0.000	0.000	0.000
273	A	704	LEU	0	0.003	0.009	52.216	0.000	0.000	0.000	0.000	0.000	0.000
274	A	705	SER	0	-0.021	0.008	53.030	0.001	0.001	0.000	0.000	0.000	0.000
275	A	706	THR	0	-0.016	-0.006	53.059	0.001	0.001	0.000	0.000	0.000	0.000
276	A	707	LEU	0	0.019	0.017	47.682	0.001	0.001	0.000	0.000	0.000	0.000
277	A	708	LEU	0	-0.040	-0.035	49.353	0.001	0.001	0.000	0.000	0.000	0.000
278	A	709	LYS	1	0.830	0.894	50.282	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	710	LEU	0	0.017	0.014	47.611	0.001	0.001	0.000	0.000	0.000	0.000
280	A	711	LYS	1	0.886	0.928	45.022	0.000	0.000	0.000	0.000	0.000	0.000
281	A	712	GLN	0	0.014	0.016	45.794	0.000	0.000	0.000	0.000	0.000	0.000
282	A	713	ILE	0	-0.032	-0.013	47.210	0.001	0.001	0.000	0.000	0.000	0.000
283	A	714	VAL	0	-0.012	-0.003	42.359	0.001	0.001	0.000	0.000	0.000	0.000
284	A	715	ASP	-1	-0.789	-0.891	42.639	0.010	0.010	0.000	0.000	0.000	0.000
285	A	716	HIS	0	0.018	-0.019	43.520	0.001	0.001	0.000	0.000	0.000	0.000
286	A	717	PRO	0	0.016	0.021	46.089	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	718	ALA	0	-0.018	-0.015	49.306	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	719	LEU	0	-0.055	-0.017	47.091	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	720	LEU	0	-0.031	-0.013	51.354	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	721	LYS	1	0.831	0.901	52.874	-0.013	-0.013	0.000	0.000	0.000	0.000
291	A	722	GLY	0	0.018	0.038	54.182	0.000	0.000	0.000	0.000	0.000	0.000
292	A	723	GLY	0	0.024	-0.007	53.875	0.001	0.001	0.000	0.000	0.000	0.000
293	A	724	GLU	-1	-0.797	-0.870	49.931	0.020	0.020	0.000	0.000	0.000	0.000
294	A	725	GLN	0	0.072	0.039	48.148	0.000	0.000	0.000	0.000	0.000	0.000
295	A	726	SER	0	-0.021	-0.032	46.279	0.001	0.001	0.000	0.000	0.000	0.000
296	A	727	VAL	0	0.078	0.035	39.671	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	728	ARG	1	0.879	0.906	42.041	-0.023	-0.023	0.000	0.000	0.000	0.000
298	A	729	ARG	1	0.777	0.874	43.596	-0.016	-0.016	0.000	0.000	0.000	0.000
299	A	730	SER	0	-0.024	-0.014	42.287	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	731	GLY	0	0.068	0.040	39.535	0.001	0.001	0.000	0.000	0.000	0.000
301	A	732	LYS	1	0.794	0.867	37.378	-0.008	-0.008	0.000	0.000	0.000	0.000
302	A	733	MET	0	-0.030	0.013	37.201	0.000	0.000	0.000	0.000	0.000	0.000
303	A	734	ILE	0	-0.014	0.006	35.741	0.002	0.002	0.000	0.000	0.000	0.000
304	A	735	ARG	1	0.823	0.875	31.635	-0.027	-0.027	0.000	0.000	0.000	0.000
305	A	736	THR	0	-0.007	-0.023	33.088	0.001	0.001	0.000	0.000	0.000	0.000
306	A	737	MET	0	-0.033	-0.023	34.027	0.000	0.000	0.000	0.000	0.000	0.000
307	A	738	GLU	-1	-0.809	-0.874	30.456	0.036	0.036	0.000	0.000	0.000	0.000
308	A	739	ILE	0	-0.029	-0.013	28.786	0.002	0.002	0.000	0.000	0.000	0.000
309	A	740	ILE	0	-0.024	-0.029	29.794	0.001	0.001	0.000	0.000	0.000	0.000
310	A	741	GLU	-1	-0.965	-0.974	30.036	0.051	0.051	0.000	0.000	0.000	0.000
311	A	742	GLU	-1	-0.807	-0.892	23.753	0.046	0.046	0.000	0.000	0.000	0.000
312	A	743	ALA	0	0.004	0.007	27.067	0.002	0.002	0.000	0.000	0.000	0.000
313	A	744	LEU	0	-0.011	-0.026	28.064	0.000	0.000	0.000	0.000	0.000	0.000
314	A	745	ASP	-1	-0.985	-0.979	25.882	0.067	0.067	0.000	0.000	0.000	0.000
315	A	746	GLU	-1	-0.851	-0.928	23.010	0.052	0.052	0.000	0.000	0.000	0.000
316	A	747	GLY	0	-0.025	-0.011	26.407	-0.005	-0.005	0.000	0.000	0.000	0.000
317	A	748	ASP	-1	-0.804	-0.866	26.854	0.028	0.028	0.000	0.000	0.000	0.000
318	A	749	LYS	1	0.745	0.871	29.596	-0.022	-0.022	0.000	0.000	0.000	0.000
319	A	750	ILE	0	0.019	-0.001	31.421	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	751	ALA	0	0.004	-0.002	33.479	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	752	ILE	0	-0.024	-0.007	35.455	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	753	PHE	0	0.021	0.008	36.323	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	754	THR	0	0.006	-0.031	39.581	0.001	0.001	0.000	0.000	0.000	0.000
324	A	755	GLN	0	-0.010	-0.005	42.389	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	756	PHE	0	-0.054	-0.010	45.259	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	757	VAL	0	0.079	0.030	47.158	0.001	0.001	0.000	0.000	0.000	0.000
327	A	758	ASP	-1	-0.837	-0.906	48.723	0.009	0.009	0.000	0.000	0.000	0.000
328	A	759	MET	0	-0.004	0.007	42.930	0.001	0.001	0.000	0.000	0.000	0.000
329	A	760	GLY	0	0.016	-0.007	44.681	0.001	0.001	0.000	0.000	0.000	0.000
330	A	761	LYS	1	0.821	0.892	45.495	-0.008	-0.008	0.000	0.000	0.000	0.000
331	A	762	ILE	0	-0.003	0.012	45.221	0.001	0.001	0.000	0.000	0.000	0.000
332	A	763	ILE	0	0.010	0.009	40.515	0.001	0.001	0.000	0.000	0.000	0.000
333	A	764	ARG	1	0.912	0.961	42.849	-0.013	-0.013	0.000	0.000	0.000	0.000
334	A	765	ASN	0	-0.028	-0.014	44.204	0.001	0.001	0.000	0.000	0.000	0.000
335	A	766	ILE	0	-0.028	-0.017	41.606	0.001	0.001	0.000	0.000	0.000	0.000
336	A	767	ILE	0	0.008	0.008	38.402	0.001	0.001	0.000	0.000	0.000	0.000
337	A	768	GLU	-1	-0.852	-0.921	41.289	0.020	0.020	0.000	0.000	0.000	0.000
338	A	769	LYS	1	0.863	0.924	43.670	-0.024	-0.024	0.000	0.000	0.000	0.000
339	A	770	GLU	-1	-0.936	-0.970	40.764	0.029	0.029	0.000	0.000	0.000	0.000
340	A	771	LEU	0	-0.023	-0.012	36.305	0.002	0.002	0.000	0.000	0.000	0.000
341	A	772	ASN	0	-0.058	-0.016	39.973	0.000	0.000	0.000	0.000	0.000	0.000
342	A	773	THR	0	-0.001	0.005	39.063	0.001	0.001	0.000	0.000	0.000	0.000
343	A	774	GLU	-1	-0.852	-0.918	41.879	0.017	0.017	0.000	0.000	0.000	0.000
344	A	775	VAL	0	-0.058	-0.053	40.579	0.000	0.000	0.000	0.000	0.000	0.000
345	A	776	PRO	0	-0.032	-0.001	41.866	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	777	PHE	0	-0.004	-0.012	43.353	0.000	0.000	0.000	0.000	0.000	0.000
347	A	778	LEU	0	-0.009	0.001	44.376	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	779	TYR	0	0.021	-0.003	45.788	0.000	0.000	0.000	0.000	0.000	0.000
349	A	780	GLY	0	-0.036	-0.038	48.448	0.000	0.000	0.000	0.000	0.000	0.000
350	A	781	GLU	-1	-0.919	-0.965	51.131	0.005	0.005	0.000	0.000	0.000	0.000
351	A	782	LEU	0	0.001	0.032	49.395	0.000	0.000	0.000	0.000	0.000	0.000
352	A	783	SER	0	0.008	-0.035	53.292	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	784	LYS	1	0.926	0.939	51.715	0.000	0.000	0.000	0.000	0.000	0.000
354	A	785	LYS	1	0.910	0.939	51.277	-0.007	-0.007	0.000	0.000	0.000	0.000
355	A	786	GLU	-1	-0.761	-0.845	51.801	0.007	0.007	0.000	0.000	0.000	0.000
356	A	787	ARG	1	0.799	0.914	47.881	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	788	ASP	-1	-0.881	-0.946	46.871	0.004	0.004	0.000	0.000	0.000	0.000
358	A	789	ASP	-1	-0.849	-0.892	47.237	0.008	0.008	0.000	0.000	0.000	0.000
359	A	790	ILE	0	-0.051	-0.031	44.220	0.001	0.001	0.000	0.000	0.000	0.000
360	A	791	ILE	0	-0.047	-0.020	41.356	0.001	0.001	0.000	0.000	0.000	0.000
361	A	792	SER	0	0.035	0.024	41.876	0.001	0.001	0.000	0.000	0.000	0.000
362	A	793	LYS	1	0.883	0.928	42.837	-0.014	-0.014	0.000	0.000	0.000	0.000
363	A	794	PHE	0	-0.003	-0.006	35.262	0.001	0.001	0.000	0.000	0.000	0.000
364	A	795	GLN	0	-0.057	-0.021	37.482	0.001	0.001	0.000	0.000	0.000	0.000
365	A	796	ASN	0	-0.020	-0.006	38.008	0.001	0.001	0.000	0.000	0.000	0.000
366	A	797	ASN	0	0.007	0.017	40.459	0.003	0.003	0.000	0.000	0.000	0.000
367	A	798	PRO	0	-0.007	-0.017	37.016	0.000	0.000	0.000	0.000	0.000	0.000
368	A	799	SER	0	0.001	-0.008	36.809	0.002	0.002	0.000	0.000	0.000	0.000
369	A	800	VAL	0	0.006	0.021	38.618	0.001	0.001	0.000	0.000	0.000	0.000
370	A	801	LYS	1	0.883	0.956	32.195	-0.035	-0.035	0.000	0.000	0.000	0.000
371	A	802	PHE	0	0.030	0.017	35.179	0.000	0.000	0.000	0.000	0.000	0.000
372	A	803	ILE	0	0.003	-0.001	37.656	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	804	VAL	0	-0.020	0.014	38.906	0.000	0.000	0.000	0.000	0.000	0.000
374	A	805	LEU	0	0.006	-0.005	39.390	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	806	SER	0	-0.029	-0.021	42.663	0.000	0.000	0.000	0.000	0.000	0.000
376	A	807	VAL	0	-0.034	-0.030	43.902	0.000	0.000	0.000	0.000	0.000	0.000
377	A	808	LYS	1	0.988	0.996	44.607	0.000	0.000	0.000	0.000	0.000	0.000
378	A	809	ALA	0	0.069	0.014	42.645	0.000	0.000	0.000	0.000	0.000	0.000
379	A	810	GLY	0	0.049	0.026	44.801	0.000	0.000	0.000	0.000	0.000	0.000
380	A	811	GLY	0	-0.114	0.001	45.329	0.001	0.001	0.000	0.000	0.000	0.000
381	A	812	PHE	0	0.013	-0.042	45.769	0.001	0.001	0.000	0.000	0.000	0.000
382	A	813	GLY	0	0.059	0.033	44.801	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	814	ILE	0	-0.003	0.008	40.987	0.001	0.001	0.000	0.000	0.000	0.000
384	A	815	ASN	0	0.047	0.023	38.743	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	816	LEU	0	0.034	-0.003	36.182	0.001	0.001	0.000	0.000	0.000	0.000
386	A	817	THR	0	0.023	0.026	34.026	0.001	0.001	0.000	0.000	0.000	0.000
387	A	818	SER	0	-0.014	-0.014	32.863	0.001	0.001	0.000	0.000	0.000	0.000
388	A	819	ALA	0	-0.021	-0.003	32.509	0.003	0.003	0.000	0.000	0.000	0.000
389	A	820	ASN	0	0.057	0.038	26.839	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	821	ARG	1	0.735	0.866	24.942	-0.035	-0.035	0.000	0.000	0.000	0.000
391	A	822	VAL	0	0.005	-0.004	29.461	0.000	0.000	0.000	0.000	0.000	0.000
392	A	823	ILE	0	-0.001	-0.005	31.300	0.000	0.000	0.000	0.000	0.000	0.000
393	A	824	HIS	0	0.055	0.050	33.796	0.001	0.001	0.000	0.000	0.000	0.000
394	A	825	PHE	0	0.018	0.004	36.109	0.000	0.000	0.000	0.000	0.000	0.000
395	A	826	ASP	-1	-0.712	-0.839	38.279	0.006	0.006	0.000	0.000	0.000	0.000
396	A	827	ARG	1	0.945	0.965	36.366	0.004	0.004	0.000	0.000	0.000	0.000
397	A	828	TRP	0	-0.051	-0.030	37.862	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	829	TRP	0	-0.070	-0.040	35.545	0.001	0.001	0.000	0.000	0.000	0.000
399	A	830	ASN	0	-0.033	-0.024	41.306	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	831	PRO	0	-0.026	-0.012	40.317	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	832	ALA	0	0.066	0.048	39.770	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	833	VAL	0	0.014	-0.006	34.549	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	834	GLU	-1	-0.812	-0.899	35.356	-0.022	-0.022	0.000	0.000	0.000	0.000
404	A	835	ASP	-1	-0.792	-0.888	34.418	-0.008	-0.008	0.000	0.000	0.000	0.000
405	A	836	GLN	0	0.059	0.048	30.084	0.001	0.001	0.000	0.000	0.000	0.000
406	A	837	ALA	0	-0.024	-0.028	34.565	0.000	0.000	0.000	0.000	0.000	0.000
407	A	838	THR	0	-0.049	-0.032	37.563	0.001	0.001	0.000	0.000	0.000	0.000
408	A	839	ASP	-1	-0.831	-0.932	32.919	-0.006	-0.006	0.000	0.000	0.000	0.000
409	A	840	ARG	1	0.881	0.931	32.385	0.022	0.022	0.000	0.000	0.000	0.000
410	A	841	VAL	0	-0.058	-0.001	37.190	0.000	0.000	0.000	0.000	0.000	0.000
411	A	842	TYR	0	-0.019	-0.003	37.679	0.002	0.002	0.000	0.000	0.000	0.000
412	A	843	ARG	1	0.839	0.880	36.207	0.003	0.003	0.000	0.000	0.000	0.000
413	A	844	ILE	0	-0.017	-0.019	31.466	0.000	0.000	0.000	0.000	0.000	0.000
414	A	845	GLY	0	0.055	0.055	29.587	0.001	0.001	0.000	0.000	0.000	0.000
415	A	846	GLN	0	-0.057	-0.048	29.913	0.002	0.002	0.000	0.000	0.000	0.000
416	A	847	THR	0	0.016	0.007	30.813	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	848	ARG	1	0.912	0.977	27.047	-0.016	-0.016	0.000	0.000	0.000	0.000
418	A	849	ASN	0	0.007	0.004	21.058	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	850	VAL	0	-0.028	-0.021	25.058	0.005	0.005	0.000	0.000	0.000	0.000
420	A	851	ILE	0	-0.063	-0.019	22.337	-0.004	-0.004	0.000	0.000	0.000	0.000
421	A	852	VAL	0	-0.011	-0.024	26.010	0.002	0.002	0.000	0.000	0.000	0.000
422	A	853	HIS	0	0.032	0.026	25.643	0.000	0.000	0.000	0.000	0.000	0.000
423	A	854	LYS	1	0.848	0.906	29.794	0.002	0.002	0.000	0.000	0.000	0.000
424	A	855	LEU	0	-0.022	-0.007	32.189	0.001	0.001	0.000	0.000	0.000	0.000
425	A	856	ILE	0	-0.018	-0.002	32.568	-0.002	-0.002	0.000	0.000	0.000	0.000
426	A	857	SER	0	-0.039	-0.043	35.449	0.002	0.002	0.000	0.000	0.000	0.000
427	A	858	VAL	0	0.022	0.004	34.729	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	859	GLY	0	-0.009	0.011	37.478	0.001	0.001	0.000	0.000	0.000	0.000
429	A	860	THR	0	-0.001	-0.013	40.307	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	861	LEU	0	0.027	0.019	41.798	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	862	GLU	-1	-0.771	-0.873	38.885	0.007	0.007	0.000	0.000	0.000	0.000
432	A	863	GLU	-1	-0.795	-0.890	35.263	0.006	0.006	0.000	0.000	0.000	0.000
433	A	864	LYS	1	0.837	0.894	37.386	-0.005	-0.005	0.000	0.000	0.000	0.000
434	A	865	ILE	0	0.013	0.011	40.001	-0.002	-0.002	0.000	0.000	0.000	0.000
435	A	866	ASP	-1	-0.769	-0.877	34.073	-0.006	-0.006	0.000	0.000	0.000	0.000
436	A	867	GLN	0	-0.106	-0.038	35.949	-0.003	-0.003	0.000	0.000	0.000	0.000
437	A	868	LEU	0	0.020	-0.016	37.259	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	869	LEU	0	-0.044	-0.013	36.528	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	870	ALA	0	-0.070	-0.046	32.964	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	871	PHE	0	-0.001	0.026	34.704	-0.002	-0.002	0.000	0.000	0.000	0.000
441	A	872	LYS	1	0.883	0.925	36.939	0.018	0.018	0.000	0.000	0.000	0.000
442	A	873	ARG	1	0.953	0.994	34.033	0.018	0.018	0.000	0.000	0.000	0.000
443	A	874	SER	0	-0.029	-0.013	38.257	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	875	LEU	0	0.028	0.009	40.414	0.000	0.000	0.000	0.000	0.000	0.000
445	A	876	PHE	0	0.003	0.004	40.687	0.001	0.001	0.000	0.000	0.000	0.000
446	A	877	LYS	1	0.874	0.887	38.152	0.021	0.021	0.000	0.000	0.000	0.000
447	A	878	ASP	-1	-0.852	-0.917	42.023	-0.016	-0.016	0.000	0.000	0.000	0.000
448	A	879	ILE	0	0.023	0.004	45.426	0.001	0.001	0.000	0.000	0.000	0.000
449	A	880	ILE	0	-0.055	-0.001	41.967	0.001	0.001	0.000	0.000	0.000	0.000
450	A	881	SER	0	0.050	0.037	44.236	0.001	0.001	0.000	0.000	0.000	0.000
451	A	882	SER	0	-0.054	0.002	45.630	0.001	0.001	0.000	0.000	0.000	0.000
452	A	883	GLY	0	-0.062	-0.053	47.565	0.001	0.001	0.000	0.000	0.000	0.000
453	A	884	ASP	-1	-0.806	-0.916	46.148	-0.003	-0.003	0.000	0.000	0.000	0.000
454	A	885	SER	0	-0.002	-0.011	48.299	0.000	0.000	0.000	0.000	0.000	0.000
455	A	886	TRP	0	0.001	0.004	44.031	0.000	0.000	0.000	0.000	0.000	0.000
456	A	887	ILE	0	0.022	0.016	45.792	0.000	0.000	0.000	0.000	0.000	0.000
457	A	888	THR	0	-0.097	-0.083	49.686	0.000	0.000	0.000	0.000	0.000	0.000
458	A	889	GLU	-1	-0.824	-0.897	52.624	-0.005	-0.005	0.000	0.000	0.000	0.000
459	A	890	LEU	0	-0.053	-0.011	47.374	0.000	0.000	0.000	0.000	0.000	0.000
460	A	891	SER	0	0.094	0.047	51.781	0.000	0.000	0.000	0.000	0.000	0.000
461	A	892	THR	0	0.006	0.002	52.824	0.000	0.000	0.000	0.000	0.000	0.000
462	A	893	GLU	-1	-0.835	-0.892	51.669	-0.003	-0.003	0.000	0.000	0.000	0.000
463	A	894	GLU	-1	-0.908	-0.973	48.804	-0.007	-0.007	0.000	0.000	0.000	0.000
464	A	895	LEU	0	-0.036	-0.025	48.388	0.000	0.000	0.000	0.000	0.000	0.000
465	A	896	ARG	1	0.857	0.899	49.254	-0.002	-0.002	0.000	0.000	0.000	0.000
466	A	897	LYS	1	0.882	0.940	45.584	0.004	0.004	0.000	0.000	0.000	0.000
467	A	898	VAL	0	-0.022	-0.003	44.132	0.001	0.001	0.000	0.000	0.000	0.000
468	A	899	ILE	0	0.008	-0.008	44.705	0.001	0.001	0.000	0.000	0.000	0.000
469	A	900	GLU	-1	-0.790	-0.841	47.002	0.005	0.005	0.000	0.000	0.000	0.000
470	A	901	LEU	0	-0.068	-0.023	43.481	0.000	0.000	0.000	0.000	0.000	0.000
471	A	902	SER	0	-0.051	-0.022	41.586	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	903	VAL	0	0.028	0.016	38.506	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:432:PHE)