FMO DATABASE

FMODB ID: 171NZ

Calculation Name: 2NLK-A-Xray372

Preferred Name: Receptor-type tyrosine-protein phosphatase gamma

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2NLK

Chain ID: A

ChEMBL ID: CHEMBL4905

UniProt ID: P23470

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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	563
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-12363805.08221
FMO2-HF: Nuclear repulsion	12135129.621617
FMO2-HF: Total energy	-228675.460593
FMO2-MP2: Total energy	-229338.988821

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:827:ALA)

Summations of interaction energy for fragment #1(A:827:ALA)

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.
-11.206	-7.926	9.076	-5.497	-6.86	-0.028

Interaction energy analysis for fragmet #1(A:827:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : 0.004

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	829	PRO	0	0.021	-0.002	3.884	0.138	1.521	-0.010	-0.680	-0.694	0.002
4	A	830	VAL	0	0.061	0.015	6.163	0.301	0.301	0.000	0.000	0.000	0.000
5	A	831	LYS	1	0.902	0.944	8.497	1.113	1.113	0.000	0.000	0.000	0.000
6	A	832	GLN	0	0.001	0.007	8.210	0.339	0.339	0.000	0.000	0.000	0.000
7	A	833	PHE	0	0.025	0.017	6.929	0.110	0.110	0.000	0.000	0.000	0.000
8	A	834	VAL	0	0.038	0.011	9.566	0.137	0.137	0.000	0.000	0.000	0.000
9	A	835	LYS	1	0.805	0.895	11.801	0.872	0.872	0.000	0.000	0.000	0.000
10	A	836	HIS	0	0.027	0.011	6.491	-0.185	-0.185	0.000	0.000	0.000	0.000
11	A	837	ILE	0	-0.019	-0.013	10.007	0.112	0.112	0.000	0.000	0.000	0.000
12	A	838	GLY	0	0.015	0.015	12.530	0.083	0.083	0.000	0.000	0.000	0.000
13	A	839	GLU	-1	-0.786	-0.892	11.916	-0.675	-0.675	0.000	0.000	0.000	0.000
14	A	840	LEU	0	-0.045	0.004	9.152	0.046	0.046	0.000	0.000	0.000	0.000
15	A	841	TYR	0	-0.019	-0.044	13.439	0.065	0.065	0.000	0.000	0.000	0.000
16	A	842	SER	0	-0.091	-0.044	16.375	0.042	0.042	0.000	0.000	0.000	0.000
17	A	843	ASN	0	0.003	-0.012	18.461	0.017	0.017	0.000	0.000	0.000	0.000
18	A	844	ASN	0	-0.007	-0.009	20.869	0.013	0.013	0.000	0.000	0.000	0.000
19	A	845	GLN	0	0.004	0.002	17.872	0.011	0.011	0.000	0.000	0.000	0.000
20	A	846	HIS	0	-0.033	-0.014	17.183	0.002	0.002	0.000	0.000	0.000	0.000
21	A	847	GLY	0	0.021	0.017	13.981	0.014	0.014	0.000	0.000	0.000	0.000
22	A	848	PHE	0	0.012	-0.025	12.345	0.005	0.005	0.000	0.000	0.000	0.000
23	A	849	SER	0	-0.014	-0.024	14.261	0.037	0.037	0.000	0.000	0.000	0.000
24	A	850	GLU	-1	-0.891	-0.918	14.257	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	851	ASP	-1	-0.823	-0.892	9.166	-0.070	-0.070	0.000	0.000	0.000	0.000
26	A	852	PHE	0	-0.056	-0.027	11.978	0.091	0.091	0.000	0.000	0.000	0.000
27	A	853	GLU	-1	-0.789	-0.897	14.581	0.150	0.150	0.000	0.000	0.000	0.000
28	A	854	GLU	-1	-0.778	-0.864	11.016	0.435	0.435	0.000	0.000	0.000	0.000
29	A	855	VAL	0	-0.007	-0.026	11.294	0.075	0.075	0.000	0.000	0.000	0.000
30	A	856	GLN	0	-0.036	-0.004	13.700	0.050	0.050	0.000	0.000	0.000	0.000
31	A	857	ARG	1	0.864	0.920	17.158	-0.142	-0.142	0.000	0.000	0.000	0.000
32	A	858	CYS	0	-0.100	-0.033	13.370	0.034	0.034	0.000	0.000	0.000	0.000
33	A	859	THR	0	0.028	-0.015	15.376	0.033	0.033	0.000	0.000	0.000	0.000
34	A	860	ALA	0	-0.032	-0.005	17.909	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	861	ASP	-1	-0.862	-0.934	20.438	0.188	0.188	0.000	0.000	0.000	0.000
36	A	862	MET	0	-0.094	-0.032	15.211	0.003	0.003	0.000	0.000	0.000	0.000
37	A	863	ASN	0	-0.079	-0.037	21.427	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	864	ILE	0	-0.019	0.004	19.361	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	865	THR	0	0.030	0.010	24.085	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	866	ALA	0	0.039	-0.007	26.636	0.015	0.015	0.000	0.000	0.000	0.000
41	A	867	GLU	-1	-0.909	-0.945	28.878	0.120	0.120	0.000	0.000	0.000	0.000
42	A	868	HIS	0	-0.096	-0.077	31.757	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	869	SER	0	-0.039	-0.017	29.982	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	870	ASN	0	-0.005	-0.014	30.772	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	871	HIS	0	0.039	0.045	34.287	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	872	PRO	0	0.046	0.005	37.443	0.000	0.000	0.000	0.000	0.000	0.000
47	A	873	GLU	-1	-0.831	-0.926	40.460	0.079	0.079	0.000	0.000	0.000	0.000
48	A	874	ASN	0	-0.005	-0.019	35.541	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	875	LYS	1	0.959	0.994	36.869	-0.076	-0.076	0.000	0.000	0.000	0.000
50	A	876	HIS	0	0.001	-0.002	37.662	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	877	LYS	1	0.830	0.912	35.691	-0.100	-0.100	0.000	0.000	0.000	0.000
52	A	878	ASN	0	0.025	0.035	32.798	0.014	0.014	0.000	0.000	0.000	0.000
53	A	879	ARG	1	0.762	0.862	32.306	-0.083	-0.083	0.000	0.000	0.000	0.000
54	A	880	TYR	0	-0.021	-0.034	30.116	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	881	ILE	0	-0.002	-0.009	31.810	0.007	0.007	0.000	0.000	0.000	0.000
56	A	882	ASN	0	0.054	0.028	28.301	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	883	ILE	0	-0.052	-0.015	25.662	0.009	0.009	0.000	0.000	0.000	0.000
58	A	884	LEU	0	0.038	0.039	26.793	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	885	ALA	0	0.004	-0.012	25.633	0.013	0.013	0.000	0.000	0.000	0.000
60	A	886	TYR	0	0.016	-0.002	19.568	-0.027	-0.027	0.000	0.000	0.000	0.000
61	A	887	ASP	-1	-0.736	-0.842	25.447	0.172	0.172	0.000	0.000	0.000	0.000
62	A	888	HIS	0	-0.008	0.001	20.051	-0.038	-0.038	0.000	0.000	0.000	0.000
63	A	889	SER	0	-0.043	-0.040	21.359	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	890	ARG	1	0.782	0.897	23.296	-0.159	-0.159	0.000	0.000	0.000	0.000
65	A	891	VAL	0	0.000	-0.012	26.233	0.002	0.002	0.000	0.000	0.000	0.000
66	A	892	LYS	1	0.840	0.927	28.009	-0.213	-0.213	0.000	0.000	0.000	0.000
67	A	893	LEU	0	-0.010	0.019	31.284	0.002	0.002	0.000	0.000	0.000	0.000
68	A	894	ARG	1	0.818	0.886	32.792	-0.139	-0.139	0.000	0.000	0.000	0.000
69	A	895	PRO	0	0.020	0.020	37.266	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	896	LEU	0	-0.006	-0.013	39.916	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	897	PRO	0	0.013	0.014	43.133	0.000	0.000	0.000	0.000	0.000	0.000
72	A	898	GLY	0	0.015	0.009	46.853	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	899	LYS	1	0.844	0.911	41.994	-0.080	-0.080	0.000	0.000	0.000	0.000
74	A	900	ASP	-1	-0.812	-0.891	41.072	0.088	0.088	0.000	0.000	0.000	0.000
75	A	901	SER	0	0.062	0.036	42.128	0.005	0.005	0.000	0.000	0.000	0.000
76	A	902	LYS	1	0.846	0.926	36.208	-0.118	-0.118	0.000	0.000	0.000	0.000
77	A	903	HIS	1	0.827	0.906	37.801	-0.090	-0.090	0.000	0.000	0.000	0.000
78	A	904	SER	0	0.029	0.019	37.863	0.005	0.005	0.000	0.000	0.000	0.000
79	A	905	ASP	-1	-0.796	-0.874	34.632	0.130	0.130	0.000	0.000	0.000	0.000
80	A	906	TYR	0	-0.060	-0.033	30.623	0.015	0.015	0.000	0.000	0.000	0.000
81	A	907	ILE	0	0.057	0.016	30.593	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	908	ASN	0	-0.033	-0.008	28.439	0.022	0.022	0.000	0.000	0.000	0.000
83	A	909	ALA	0	0.022	0.011	26.596	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	910	ASN	0	-0.005	0.011	22.355	-0.019	-0.019	0.000	0.000	0.000	0.000
85	A	911	TYR	0	-0.042	-0.035	21.800	0.002	0.002	0.000	0.000	0.000	0.000
86	A	912	VAL	0	0.002	0.003	16.132	0.014	0.014	0.000	0.000	0.000	0.000
87	A	913	ASP	-1	-0.781	-0.862	14.313	0.599	0.599	0.000	0.000	0.000	0.000
88	A	914	GLY	0	0.035	-0.002	13.357	-0.029	-0.029	0.000	0.000	0.000	0.000
89	A	915	TYR	0	-0.049	-0.062	6.965	0.279	0.279	0.000	0.000	0.000	0.000
90	A	916	ASN	0	-0.033	-0.009	10.659	-0.067	-0.067	0.000	0.000	0.000	0.000
91	A	917	LYS	1	0.887	0.948	12.221	-0.471	-0.471	0.000	0.000	0.000	0.000
92	A	918	ALA	0	0.050	0.030	15.680	0.008	0.008	0.000	0.000	0.000	0.000
93	A	919	LYS	1	0.929	0.944	17.362	-0.455	-0.455	0.000	0.000	0.000	0.000
94	A	920	ALA	0	0.008	0.028	16.758	-0.048	-0.048	0.000	0.000	0.000	0.000
95	A	921	TYR	0	-0.046	-0.055	14.987	-0.033	-0.033	0.000	0.000	0.000	0.000
96	A	922	ILE	0	-0.015	-0.013	20.432	0.015	0.015	0.000	0.000	0.000	0.000
97	A	923	ALA	0	0.010	0.031	20.665	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	924	THR	0	-0.032	-0.053	22.775	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	925	GLN	0	0.009	0.007	26.390	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	926	GLY	0	0.052	0.013	28.798	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	927	PRO	0	-0.018	0.010	30.994	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	928	LEU	0	0.053	0.028	33.672	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	929	LYS	1	0.926	0.942	37.080	-0.050	-0.050	0.000	0.000	0.000	0.000
104	A	930	SER	0	-0.016	-0.011	39.429	0.000	0.000	0.000	0.000	0.000	0.000
105	A	931	THR	0	0.025	0.005	35.366	0.003	0.003	0.000	0.000	0.000	0.000
106	A	932	PHE	0	-0.025	-0.003	36.361	0.005	0.005	0.000	0.000	0.000	0.000
107	A	933	GLU	-1	-0.823	-0.905	37.520	0.079	0.079	0.000	0.000	0.000	0.000
108	A	934	ASP	-1	-0.802	-0.904	35.808	0.100	0.100	0.000	0.000	0.000	0.000
109	A	935	PHE	0	0.013	0.005	30.061	0.009	0.009	0.000	0.000	0.000	0.000
110	A	936	TRP	0	0.015	-0.018	33.107	0.008	0.008	0.000	0.000	0.000	0.000
111	A	937	ARG	1	0.755	0.867	35.305	-0.103	-0.103	0.000	0.000	0.000	0.000
112	A	938	MET	0	-0.002	0.015	28.910	0.008	0.008	0.000	0.000	0.000	0.000
113	A	939	ILE	0	0.006	-0.001	30.306	0.007	0.007	0.000	0.000	0.000	0.000
114	A	940	TRP	0	-0.009	-0.010	31.714	0.003	0.003	0.000	0.000	0.000	0.000
115	A	941	GLU	-1	-0.790	-0.899	33.543	0.123	0.123	0.000	0.000	0.000	0.000
116	A	942	GLN	0	-0.028	0.001	28.158	0.022	0.022	0.000	0.000	0.000	0.000
117	A	943	ASN	0	-0.009	-0.002	28.703	0.000	0.000	0.000	0.000	0.000	0.000
118	A	944	THR	0	-0.032	-0.001	26.801	0.001	0.001	0.000	0.000	0.000	0.000
119	A	945	GLY	0	0.050	0.028	27.977	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	946	ILE	0	-0.038	-0.022	24.823	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	947	ILE	0	-0.002	-0.001	26.441	0.014	0.014	0.000	0.000	0.000	0.000
122	A	948	VAL	0	-0.004	0.002	22.234	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	949	MET	0	-0.041	0.002	25.404	0.009	0.009	0.000	0.000	0.000	0.000
124	A	950	ILE	0	-0.014	-0.012	21.798	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	951	THR	0	0.000	-0.025	26.020	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	952	ASN	0	-0.024	0.002	29.285	0.001	0.001	0.000	0.000	0.000	0.000
127	A	953	LEU	0	0.005	-0.002	32.841	0.005	0.005	0.000	0.000	0.000	0.000
128	A	954	VAL	0	-0.012	-0.013	35.600	0.002	0.002	0.000	0.000	0.000	0.000
129	A	955	GLU	-1	-0.715	-0.817	30.789	0.043	0.043	0.000	0.000	0.000	0.000
130	A	956	LYS	1	0.886	0.933	34.158	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	957	GLY	0	0.064	0.040	37.276	0.000	0.000	0.000	0.000	0.000	0.000
132	A	958	ARG	1	0.943	0.976	35.068	-0.028	-0.028	0.000	0.000	0.000	0.000
133	A	959	ARG	1	0.930	0.949	36.529	-0.047	-0.047	0.000	0.000	0.000	0.000
134	A	960	LYS	1	0.871	0.944	30.319	-0.043	-0.043	0.000	0.000	0.000	0.000
135	A	961	CYS	0	0.004	0.020	32.367	0.011	0.011	0.000	0.000	0.000	0.000
136	A	962	ASP	-1	-0.827	-0.870	34.409	0.052	0.052	0.000	0.000	0.000	0.000
137	A	963	GLN	0	-0.036	-0.038	36.220	0.003	0.003	0.000	0.000	0.000	0.000
138	A	964	TYR	0	-0.010	-0.019	30.699	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	965	TRP	0	0.032	0.010	34.154	0.006	0.006	0.000	0.000	0.000	0.000
140	A	966	PRO	0	0.012	0.029	38.626	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	967	THR	0	0.031	-0.001	41.017	0.002	0.002	0.000	0.000	0.000	0.000
142	A	968	GLU	-1	-0.833	-0.899	42.379	0.027	0.027	0.000	0.000	0.000	0.000
143	A	969	ASN	0	-0.050	-0.037	44.362	0.003	0.003	0.000	0.000	0.000	0.000
144	A	970	SER	0	-0.031	-0.021	44.004	0.003	0.003	0.000	0.000	0.000	0.000
145	A	971	GLU	-1	-0.837	-0.898	42.906	0.047	0.047	0.000	0.000	0.000	0.000
146	A	972	GLU	-1	-0.983	-0.998	43.741	0.057	0.057	0.000	0.000	0.000	0.000
147	A	973	TYR	0	0.040	0.013	39.460	0.001	0.001	0.000	0.000	0.000	0.000
148	A	974	GLY	0	0.088	0.051	41.880	0.005	0.005	0.000	0.000	0.000	0.000
149	A	975	ASN	0	-0.037	-0.032	42.565	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	976	ILE	0	-0.034	-0.005	37.936	0.000	0.000	0.000	0.000	0.000	0.000
151	A	977	ILE	0	0.015	0.024	41.281	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	978	VAL	0	-0.001	-0.004	38.266	0.003	0.003	0.000	0.000	0.000	0.000
153	A	979	THR	0	0.002	-0.024	40.654	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	980	LEU	0	0.003	0.018	38.396	0.003	0.003	0.000	0.000	0.000	0.000
155	A	981	LYS	1	0.818	0.891	39.281	-0.044	-0.044	0.000	0.000	0.000	0.000
156	A	982	SER	0	0.043	0.024	37.851	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	983	THR	0	0.006	-0.017	36.605	0.005	0.005	0.000	0.000	0.000	0.000
158	A	984	LYS	1	0.852	0.930	33.952	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	985	ILE	0	0.038	0.019	33.932	0.004	0.004	0.000	0.000	0.000	0.000
160	A	986	HIS	1	0.846	0.942	31.249	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	987	ALA	0	0.014	0.035	32.037	0.004	0.004	0.000	0.000	0.000	0.000
162	A	988	CYS	0	0.012	-0.009	28.046	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	989	TYR	0	-0.010	-0.007	27.745	0.005	0.005	0.000	0.000	0.000	0.000
164	A	990	THR	0	-0.002	0.006	29.876	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	991	VAL	0	-0.029	0.000	29.742	0.007	0.007	0.000	0.000	0.000	0.000
166	A	992	ARG	1	0.908	0.927	32.002	-0.050	-0.050	0.000	0.000	0.000	0.000
167	A	993	ARG	1	0.957	0.996	33.577	-0.044	-0.044	0.000	0.000	0.000	0.000
168	A	994	PHE	0	0.048	0.012	34.410	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	995	SER	0	-0.005	-0.011	36.471	0.002	0.002	0.000	0.000	0.000	0.000
170	A	996	ILE	0	-0.033	-0.001	35.270	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	997	ARG	1	0.949	0.973	39.155	-0.052	-0.052	0.000	0.000	0.000	0.000
172	A	998	ASN	0	0.039	0.034	39.453	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	999	THR	0	-0.013	-0.021	41.922	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	1000	LYS	1	0.925	0.960	44.490	-0.064	-0.064	0.000	0.000	0.000	0.000
175	A	1001	VAL	0	-0.025	0.008	40.332	0.000	0.000	0.000	0.000	0.000	0.000
176	A	1002	LYS	1	0.904	0.939	43.696	-0.068	-0.068	0.000	0.000	0.000	0.000
177	A	1003	LYS	1	1.000	0.996	43.971	-0.047	-0.047	0.000	0.000	0.000	0.000
178	A	1004	GLY	0	0.041	0.034	44.626	0.001	0.001	0.000	0.000	0.000	0.000
179	A	1005	GLN	0	0.008	0.001	45.610	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	1006	LYS	1	0.972	0.958	46.502	-0.038	-0.038	0.000	0.000	0.000	0.000
181	A	1007	GLY	0	0.043	0.034	47.759	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	1008	ASN	0	-0.003	0.012	40.549	0.000	0.000	0.000	0.000	0.000	0.000
183	A	1009	PRO	0	0.054	0.025	40.230	0.000	0.000	0.000	0.000	0.000	0.000
184	A	1010	LYS	1	0.856	0.924	33.735	-0.092	-0.092	0.000	0.000	0.000	0.000
185	A	1011	GLY	0	0.036	0.029	39.249	0.002	0.002	0.000	0.000	0.000	0.000
186	A	1012	ARG	1	0.775	0.841	42.079	-0.047	-0.047	0.000	0.000	0.000	0.000
187	A	1013	GLN	0	0.008	-0.014	38.605	0.006	0.006	0.000	0.000	0.000	0.000
188	A	1014	ASN	0	-0.054	-0.026	39.936	0.003	0.003	0.000	0.000	0.000	0.000
189	A	1015	GLU	-1	-0.821	-0.887	40.359	0.054	0.054	0.000	0.000	0.000	0.000
190	A	1016	ARG	1	0.910	0.957	33.771	-0.105	-0.105	0.000	0.000	0.000	0.000
191	A	1017	VAL	0	0.003	0.011	33.636	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	1018	VAL	0	-0.013	-0.003	30.943	0.007	0.007	0.000	0.000	0.000	0.000
193	A	1019	ILE	0	-0.021	-0.005	29.576	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	1020	GLN	0	0.025	0.020	29.307	0.004	0.004	0.000	0.000	0.000	0.000
195	A	1021	TYR	0	-0.006	-0.010	26.142	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	1022	HIS	0	0.033	0.012	27.236	0.007	0.007	0.000	0.000	0.000	0.000
197	A	1023	TYR	0	0.022	0.007	25.367	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	1024	THR	0	0.008	-0.008	27.726	0.004	0.004	0.000	0.000	0.000	0.000
199	A	1025	GLN	0	0.001	0.031	29.014	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	1026	TRP	0	-0.006	-0.019	20.126	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	1027	PRO	0	0.028	0.035	26.411	0.004	0.004	0.000	0.000	0.000	0.000
202	A	1028	ASP	-1	-0.848	-0.934	28.501	0.024	0.024	0.000	0.000	0.000	0.000
203	A	1029	MET	0	-0.038	-0.014	29.107	0.009	0.009	0.000	0.000	0.000	0.000
204	A	1030	GLY	0	0.058	0.034	24.875	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	1031	VAL	0	-0.011	-0.002	20.322	0.015	0.015	0.000	0.000	0.000	0.000
206	A	1032	PRO	0	-0.008	-0.019	22.103	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	1033	GLU	-1	-0.793	-0.859	23.457	-0.066	-0.066	0.000	0.000	0.000	0.000
208	A	1034	TYR	0	0.024	0.002	23.853	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	1035	ALA	0	0.016	0.019	18.791	0.015	0.015	0.000	0.000	0.000	0.000
210	A	1036	LEU	0	0.012	0.010	20.906	0.014	0.014	0.000	0.000	0.000	0.000
211	A	1037	PRO	0	0.056	0.032	22.529	0.008	0.008	0.000	0.000	0.000	0.000
212	A	1038	VAL	0	0.001	0.001	19.429	0.016	0.016	0.000	0.000	0.000	0.000
213	A	1039	LEU	0	-0.026	-0.016	16.057	0.020	0.020	0.000	0.000	0.000	0.000
214	A	1040	THR	0	-0.013	-0.015	19.441	0.010	0.010	0.000	0.000	0.000	0.000
215	A	1041	PHE	0	0.013	0.008	22.031	0.014	0.014	0.000	0.000	0.000	0.000
216	A	1042	VAL	0	-0.012	0.009	16.323	0.017	0.017	0.000	0.000	0.000	0.000
217	A	1043	ARG	1	0.836	0.910	17.840	0.132	0.132	0.000	0.000	0.000	0.000
218	A	1044	ARG	1	0.769	0.837	20.076	0.022	0.022	0.000	0.000	0.000	0.000
219	A	1045	SER	0	-0.036	-0.026	22.031	0.014	0.014	0.000	0.000	0.000	0.000
220	A	1046	SER	0	-0.059	-0.055	17.284	0.014	0.014	0.000	0.000	0.000	0.000
221	A	1047	ALA	0	0.016	0.006	20.448	0.014	0.014	0.000	0.000	0.000	0.000
222	A	1048	ALA	0	-0.027	-0.004	22.241	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	1049	ARG	1	0.825	0.910	17.782	-0.252	-0.252	0.000	0.000	0.000	0.000
224	A	1050	MET	0	-0.018	-0.003	23.266	0.001	0.001	0.000	0.000	0.000	0.000
225	A	1051	PRO	0	0.049	0.004	24.731	0.017	0.017	0.000	0.000	0.000	0.000
226	A	1052	GLU	-1	-0.907	-0.933	25.739	0.102	0.102	0.000	0.000	0.000	0.000
227	A	1053	THR	0	-0.028	0.000	24.842	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	1054	GLY	0	-0.004	0.004	25.497	0.016	0.016	0.000	0.000	0.000	0.000
229	A	1055	PRO	0	-0.064	-0.024	22.562	0.007	0.007	0.000	0.000	0.000	0.000
230	A	1056	VAL	0	0.025	0.012	21.371	-0.023	-0.023	0.000	0.000	0.000	0.000
231	A	1057	LEU	0	-0.008	0.012	22.697	0.019	0.019	0.000	0.000	0.000	0.000
232	A	1058	VAL	0	-0.019	-0.012	20.130	-0.016	-0.016	0.000	0.000	0.000	0.000
233	A	1059	HIS	0	0.048	0.025	23.392	0.004	0.004	0.000	0.000	0.000	0.000
234	A	1060	CYM	-1	-0.820	-0.790	24.541	0.118	0.118	0.000	0.000	0.000	0.000
235	A	1061	SER	0	-0.001	0.000	26.461	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	1062	ALA	0	0.037	-0.008	26.318	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	1063	GLY	0	0.048	-0.005	24.537	0.008	0.008	0.000	0.000	0.000	0.000
238	A	1064	VAL	0	-0.029	-0.026	21.210	0.020	0.020	0.000	0.000	0.000	0.000
239	A	1065	GLY	0	0.097	0.049	19.940	0.016	0.016	0.000	0.000	0.000	0.000
240	A	1066	ARG	1	0.769	0.860	19.712	-0.046	-0.046	0.000	0.000	0.000	0.000
241	A	1067	THR	0	0.009	-0.060	20.120	0.003	0.003	0.000	0.000	0.000	0.000
242	A	1068	GLY	0	0.063	0.014	17.327	0.020	0.020	0.000	0.000	0.000	0.000
243	A	1069	THR	0	-0.029	-0.023	15.656	0.027	0.027	0.000	0.000	0.000	0.000
244	A	1070	TYR	0	-0.027	-0.026	15.529	0.000	0.000	0.000	0.000	0.000	0.000
245	A	1071	ILE	0	0.008	0.007	14.240	0.002	0.002	0.000	0.000	0.000	0.000
246	A	1072	VAL	0	0.004	0.006	9.889	0.068	0.068	0.000	0.000	0.000	0.000
247	A	1073	ILE	0	0.030	0.016	11.036	0.005	0.005	0.000	0.000	0.000	0.000
248	A	1074	ASP	-1	-0.720	-0.805	12.517	0.209	0.209	0.000	0.000	0.000	0.000
249	A	1075	SER	0	-0.002	0.002	10.258	0.014	0.014	0.000	0.000	0.000	0.000
250	A	1076	MET	0	-0.037	0.001	6.328	0.046	0.046	0.000	0.000	0.000	0.000
251	A	1077	LEU	0	0.004	0.002	8.819	-0.173	-0.173	0.000	0.000	0.000	0.000
252	A	1078	GLN	0	-0.060	-0.042	11.690	-0.015	-0.015	0.000	0.000	0.000	0.000
253	A	1079	GLN	0	0.005	0.011	3.651	-0.571	-0.238	0.015	-0.129	-0.219	-0.001
254	A	1080	ILE	0	-0.005	-0.003	7.960	-0.211	-0.211	0.000	0.000	0.000	0.000
255	A	1081	LYS	1	0.872	0.928	9.248	0.024	0.024	0.000	0.000	0.000	0.000
256	A	1082	ASP	-1	-0.859	-0.879	9.647	0.392	0.392	0.000	0.000	0.000	0.000
257	A	1083	LYS	1	0.900	0.944	6.387	-0.853	-0.853	0.000	0.000	0.000	0.000
258	A	1084	SER	0	-0.021	0.009	7.821	-0.215	-0.215	0.000	0.000	0.000	0.000
259	A	1085	THR	0	-0.072	-0.036	2.745	-0.924	-0.298	0.133	-0.280	-0.480	0.002
260	A	1086	VAL	0	0.023	0.009	3.420	0.624	1.266	0.006	-0.264	-0.385	0.000
261	A	1087	ASN	0	0.010	-0.013	2.026	-10.746	-10.436	8.861	-4.367	-4.803	-0.032
262	A	1088	VAL	0	0.037	0.008	3.234	0.305	0.291	0.071	0.223	-0.279	0.001
263	A	1089	LEU	0	0.042	0.046	5.269	0.214	0.214	0.000	0.000	0.000	0.000
264	A	1090	GLY	0	0.035	0.017	4.852	-0.079	-0.079	0.000	0.000	0.000	0.000
265	A	1091	PHE	0	-0.025	-0.024	5.848	-0.269	-0.269	0.000	0.000	0.000	0.000
266	A	1092	LEU	0	0.017	0.002	8.067	-0.251	-0.251	0.000	0.000	0.000	0.000
267	A	1093	LYS	1	0.845	0.886	8.486	-0.689	-0.689	0.000	0.000	0.000	0.000
268	A	1094	HIS	0	-0.040	-0.014	9.881	-0.058	-0.058	0.000	0.000	0.000	0.000
269	A	1095	ILE	0	0.010	0.014	11.550	-0.161	-0.161	0.000	0.000	0.000	0.000
270	A	1096	ARG	1	0.873	0.951	13.896	-0.382	-0.382	0.000	0.000	0.000	0.000
271	A	1097	THR	0	-0.014	-0.008	14.526	-0.080	-0.080	0.000	0.000	0.000	0.000
272	A	1098	GLN	0	-0.066	-0.045	16.039	-0.050	-0.050	0.000	0.000	0.000	0.000
273	A	1099	ARG	1	0.804	0.887	18.358	-0.243	-0.243	0.000	0.000	0.000	0.000
274	A	1100	ASN	0	0.031	0.023	19.000	0.010	0.010	0.000	0.000	0.000	0.000
275	A	1101	TYR	0	-0.004	-0.026	20.177	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	1102	LEU	0	-0.009	0.037	16.355	-0.027	-0.027	0.000	0.000	0.000	0.000
277	A	1103	VAL	0	-0.023	0.008	15.018	0.040	0.040	0.000	0.000	0.000	0.000
278	A	1104	GLN	0	-0.009	-0.019	17.301	0.000	0.000	0.000	0.000	0.000	0.000
279	A	1105	THR	0	-0.062	-0.057	19.377	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	1106	GLU	-1	-0.735	-0.847	16.882	-0.016	-0.016	0.000	0.000	0.000	0.000
281	A	1107	GLU	-1	-0.807	-0.891	17.310	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	1108	GLN	0	-0.002	-0.006	18.069	0.007	0.007	0.000	0.000	0.000	0.000
283	A	1109	TYR	0	-0.058	-0.066	8.977	0.040	0.040	0.000	0.000	0.000	0.000
284	A	1110	ILE	0	0.024	0.030	13.440	-0.026	-0.026	0.000	0.000	0.000	0.000
285	A	1111	PHE	0	0.059	0.029	14.844	-0.036	-0.036	0.000	0.000	0.000	0.000
286	A	1112	ILE	0	-0.045	-0.021	11.113	-0.014	-0.014	0.000	0.000	0.000	0.000
287	A	1113	HIS	1	0.810	0.895	8.734	0.154	0.154	0.000	0.000	0.000	0.000
288	A	1114	ASP	-1	-0.771	-0.862	12.421	-0.267	-0.267	0.000	0.000	0.000	0.000
289	A	1115	ALA	0	-0.009	-0.008	15.334	-0.019	-0.019	0.000	0.000	0.000	0.000
290	A	1116	LEU	0	0.004	-0.008	8.923	-0.013	-0.013	0.000	0.000	0.000	0.000
291	A	1117	LEU	0	0.008	0.011	12.661	-0.064	-0.064	0.000	0.000	0.000	0.000
292	A	1118	GLU	-1	-0.827	-0.919	14.018	-0.149	-0.149	0.000	0.000	0.000	0.000
293	A	1119	ALA	0	-0.028	-0.016	14.122	0.019	0.019	0.000	0.000	0.000	0.000
294	A	1120	ILE	0	-0.050	-0.026	9.903	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	1121	LEU	0	-0.011	-0.002	14.383	0.011	0.011	0.000	0.000	0.000	0.000
296	A	1122	GLY	0	0.000	0.012	17.631	0.030	0.030	0.000	0.000	0.000	0.000
297	A	1123	LYS	1	0.820	0.908	18.246	0.245	0.245	0.000	0.000	0.000	0.000
298	A	1124	GLU	-1	-0.810	-0.915	18.390	-0.093	-0.093	0.000	0.000	0.000	0.000
299	A	1125	THR	0	-0.051	-0.048	21.360	-0.006	-0.006	0.000	0.000	0.000	0.000
300	A	1126	GLU	-1	-0.865	-0.895	24.909	-0.020	-0.020	0.000	0.000	0.000	0.000
301	A	1127	VAL	0	-0.048	-0.025	26.538	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	1128	SER	0	0.010	-0.015	29.286	0.005	0.005	0.000	0.000	0.000	0.000
303	A	1129	SER	0	0.072	0.016	32.080	-0.006	-0.006	0.000	0.000	0.000	0.000
304	A	1130	ASN	0	0.008	-0.010	35.386	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	1131	GLN	0	0.026	0.040	28.431	0.001	0.001	0.000	0.000	0.000	0.000
306	A	1132	LEU	0	0.009	0.015	32.713	-0.007	-0.007	0.000	0.000	0.000	0.000
307	A	1133	HIS	0	0.094	0.037	34.468	-0.008	-0.008	0.000	0.000	0.000	0.000
308	A	1134	SER	0	0.016	0.006	33.437	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	1135	TYR	0	-0.032	-0.007	27.101	-0.012	-0.012	0.000	0.000	0.000	0.000
310	A	1136	VAL	0	0.070	0.026	31.997	-0.008	-0.008	0.000	0.000	0.000	0.000
311	A	1137	ASN	0	0.020	0.009	34.325	-0.005	-0.005	0.000	0.000	0.000	0.000
312	A	1138	SER	0	-0.040	-0.026	30.546	-0.008	-0.008	0.000	0.000	0.000	0.000
313	A	1139	ILE	0	-0.053	-0.019	28.864	-0.013	-0.013	0.000	0.000	0.000	0.000
314	A	1140	LEU	0	0.036	0.020	31.273	-0.006	-0.006	0.000	0.000	0.000	0.000
315	A	1141	ILE	0	0.007	0.023	32.065	0.000	0.000	0.000	0.000	0.000	0.000
316	A	1142	PRO	0	0.006	-0.012	32.293	-0.009	-0.009	0.000	0.000	0.000	0.000
317	A	1143	GLY	0	0.016	0.004	30.595	-0.007	-0.007	0.000	0.000	0.000	0.000
318	A	1144	VAL	0	-0.005	-0.021	31.438	-0.008	-0.008	0.000	0.000	0.000	0.000
319	A	1145	GLY	0	0.041	0.034	32.785	0.004	0.004	0.000	0.000	0.000	0.000
320	A	1146	GLY	0	-0.018	0.007	28.904	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	1147	LYS	1	0.845	0.913	28.728	0.116	0.116	0.000	0.000	0.000	0.000
322	A	1148	THR	0	0.002	-0.001	29.908	-0.007	-0.007	0.000	0.000	0.000	0.000
323	A	1149	ARG	1	0.862	0.901	25.165	0.122	0.122	0.000	0.000	0.000	0.000
324	A	1150	LEU	0	0.033	0.027	28.202	-0.006	-0.006	0.000	0.000	0.000	0.000
325	A	1151	GLU	-1	-0.725	-0.833	30.574	-0.125	-0.125	0.000	0.000	0.000	0.000
326	A	1152	LYS	1	0.819	0.902	25.303	0.175	0.175	0.000	0.000	0.000	0.000
327	A	1153	GLN	0	0.017	0.055	25.823	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	1154	PHE	0	0.070	0.029	27.358	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	1155	LYS	1	0.925	0.971	26.950	0.167	0.167	0.000	0.000	0.000	0.000
330	A	1156	LEU	0	-0.046	-0.030	22.497	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	1157	VAL	0	-0.033	-0.008	26.337	0.003	0.003	0.000	0.000	0.000	0.000
332	A	1158	THR	0	-0.001	-0.006	29.344	0.003	0.003	0.000	0.000	0.000	0.000
333	A	1159	GLN	0	-0.039	-0.001	23.246	0.001	0.001	0.000	0.000	0.000	0.000
334	A	1160	CYS	0	-0.022	0.007	28.543	0.006	0.006	0.000	0.000	0.000	0.000
335	A	1168	PHE	0	0.053	0.026	33.908	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	1169	SER	0	-0.052	-0.035	35.795	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	1170	ALA	0	0.073	0.034	37.643	0.001	0.001	0.000	0.000	0.000	0.000
338	A	1171	GLN	0	0.012	0.002	37.943	0.004	0.004	0.000	0.000	0.000	0.000
339	A	1172	LYS	1	0.854	0.957	38.421	0.056	0.056	0.000	0.000	0.000	0.000
340	A	1173	GLH	0	-0.052	-0.053	41.449	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	1174	CYS	0	-0.036	-0.001	44.183	0.000	0.000	0.000	0.000	0.000	0.000
342	A	1175	ASN	0	0.068	0.013	44.787	0.004	0.004	0.000	0.000	0.000	0.000
343	A	1176	LYS	1	0.930	0.974	47.303	0.040	0.040	0.000	0.000	0.000	0.000
344	A	1177	GLU	-1	-0.869	-0.944	48.230	-0.035	-0.035	0.000	0.000	0.000	0.000
345	A	1178	LYS	1	0.837	0.924	48.498	0.026	0.026	0.000	0.000	0.000	0.000
346	A	1179	ASN	0	-0.009	0.014	43.507	0.002	0.002	0.000	0.000	0.000	0.000
347	A	1180	ARG	1	0.814	0.880	47.520	0.031	0.031	0.000	0.000	0.000	0.000
348	A	1181	ASN	0	0.058	0.031	44.960	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	1182	SER	0	-0.004	-0.010	42.828	0.001	0.001	0.000	0.000	0.000	0.000
350	A	1183	SER	0	-0.035	-0.013	40.634	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	1184	VAL	0	-0.066	-0.025	39.776	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	1185	VAL	0	-0.019	0.010	38.498	0.004	0.004	0.000	0.000	0.000	0.000
353	A	1186	PRO	0	0.003	0.016	37.649	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	1187	SER	0	-0.016	-0.037	32.490	0.000	0.000	0.000	0.000	0.000	0.000
355	A	1188	GLU	-1	-0.808	-0.907	33.774	-0.039	-0.039	0.000	0.000	0.000	0.000
356	A	1189	ARG	1	0.778	0.878	28.802	0.051	0.051	0.000	0.000	0.000	0.000
357	A	1190	ALA	0	0.019	0.011	33.192	0.005	0.005	0.000	0.000	0.000	0.000
358	A	1191	ARG	1	0.745	0.861	35.300	0.034	0.034	0.000	0.000	0.000	0.000
359	A	1192	VAL	0	0.014	0.012	38.658	0.003	0.003	0.000	0.000	0.000	0.000
360	A	1193	GLY	0	-0.034	-0.005	41.652	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	1194	LEU	0	-0.049	-0.020	43.614	0.001	0.001	0.000	0.000	0.000	0.000
362	A	1195	ALA	0	0.015	0.003	47.350	0.000	0.000	0.000	0.000	0.000	0.000
363	A	1196	PRO	0	-0.033	0.003	47.988	0.000	0.000	0.000	0.000	0.000	0.000
364	A	1204	ASP	-1	-0.829	-0.915	43.329	-0.028	-0.028	0.000	0.000	0.000	0.000
365	A	1205	TYR	0	-0.029	-0.024	41.996	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	1206	ILE	0	0.076	0.031	45.210	0.001	0.001	0.000	0.000	0.000	0.000
367	A	1207	ASN	0	-0.012	0.002	43.113	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	1208	ALA	0	0.013	0.009	42.862	0.000	0.000	0.000	0.000	0.000	0.000
369	A	1209	SER	0	-0.009	-0.014	37.375	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	1210	TYR	0	-0.048	-0.033	36.829	0.001	0.001	0.000	0.000	0.000	0.000
371	A	1211	ILE	0	-0.015	-0.025	35.625	-0.005	-0.005	0.000	0.000	0.000	0.000
372	A	1212	MET	0	-0.049	-0.028	29.956	0.002	0.002	0.000	0.000	0.000	0.000
373	A	1213	GLY	0	0.082	0.050	35.125	-0.003	-0.003	0.000	0.000	0.000	0.000
374	A	1214	TYR	0	-0.091	-0.066	32.899	0.002	0.002	0.000	0.000	0.000	0.000
375	A	1215	TYR	0	-0.049	-0.047	34.331	0.003	0.003	0.000	0.000	0.000	0.000
376	A	1216	ARG	1	0.860	0.908	36.150	0.011	0.011	0.000	0.000	0.000	0.000
377	A	1217	SER	0	-0.017	-0.028	33.191	-0.004	-0.004	0.000	0.000	0.000	0.000
378	A	1218	ASN	0	0.017	-0.008	35.053	0.000	0.000	0.000	0.000	0.000	0.000
379	A	1219	GLU	-1	-0.791	-0.873	37.899	-0.010	-0.010	0.000	0.000	0.000	0.000
380	A	1220	PHE	0	0.044	0.011	38.779	0.001	0.001	0.000	0.000	0.000	0.000
381	A	1221	ILE	0	-0.002	-0.008	40.128	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	1222	ILE	0	-0.025	0.023	38.952	0.000	0.000	0.000	0.000	0.000	0.000
383	A	1223	THR	0	-0.030	-0.040	42.268	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	1224	GLN	0	0.015	0.025	44.910	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	1225	HIS	0	0.009	-0.006	47.462	0.001	0.001	0.000	0.000	0.000	0.000
386	A	1226	PRO	0	-0.013	0.009	51.184	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	1227	LEU	0	0.036	0.022	51.929	0.000	0.000	0.000	0.000	0.000	0.000
388	A	1228	PRO	0	0.073	0.035	54.859	0.001	0.001	0.000	0.000	0.000	0.000
389	A	1229	HIS	0	-0.002	-0.009	53.770	0.002	0.002	0.000	0.000	0.000	0.000
390	A	1230	THR	0	-0.079	-0.054	50.525	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	1231	THR	0	-0.023	-0.007	53.174	0.000	0.000	0.000	0.000	0.000	0.000
392	A	1232	LYS	1	0.896	0.927	55.269	0.014	0.014	0.000	0.000	0.000	0.000
393	A	1233	ASP	-1	-0.790	-0.884	50.687	-0.019	-0.019	0.000	0.000	0.000	0.000
394	A	1234	PHE	0	-0.012	-0.009	49.634	0.000	0.000	0.000	0.000	0.000	0.000
395	A	1235	TRP	0	0.027	-0.009	51.293	0.001	0.001	0.000	0.000	0.000	0.000
396	A	1236	ARG	1	0.856	0.915	50.498	0.016	0.016	0.000	0.000	0.000	0.000
397	A	1237	MET	0	0.000	0.016	46.134	0.000	0.000	0.000	0.000	0.000	0.000
398	A	1238	ILE	0	-0.039	-0.014	48.246	0.001	0.001	0.000	0.000	0.000	0.000
399	A	1239	TRP	0	0.029	0.022	50.321	0.001	0.001	0.000	0.000	0.000	0.000
400	A	1240	ASP	-1	-0.835	-0.927	47.718	-0.010	-0.010	0.000	0.000	0.000	0.000
401	A	1241	HIS	0	-0.075	-0.034	43.416	0.001	0.001	0.000	0.000	0.000	0.000
402	A	1242	ASN	0	0.024	0.009	46.863	0.001	0.001	0.000	0.000	0.000	0.000
403	A	1243	ALA	0	-0.001	0.009	47.565	0.001	0.001	0.000	0.000	0.000	0.000
404	A	1244	GLN	0	0.064	0.034	48.889	0.000	0.000	0.000	0.000	0.000	0.000
405	A	1245	ILE	0	-0.024	0.005	48.328	0.000	0.000	0.000	0.000	0.000	0.000
406	A	1246	ILE	0	-0.025	-0.010	49.137	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	1247	VAL	0	0.006	-0.002	47.950	0.000	0.000	0.000	0.000	0.000	0.000
408	A	1248	MET	0	-0.023	0.001	49.433	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	1249	LEU	0	-0.018	-0.014	46.556	0.001	0.001	0.000	0.000	0.000	0.000
410	A	1250	PRO	0	-0.019	-0.003	50.689	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	1260	PHE	0	0.015	0.007	56.613	0.000	0.000	0.000	0.000	0.000	0.000
412	A	1261	VAL	0	0.021	0.005	58.084	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	1262	TYR	0	-0.023	-0.020	53.146	0.001	0.001	0.000	0.000	0.000	0.000
414	A	1263	TRP	0	0.021	-0.005	56.996	0.000	0.000	0.000	0.000	0.000	0.000
415	A	1264	PRO	0	0.011	0.026	59.957	0.000	0.000	0.000	0.000	0.000	0.000
416	A	1265	SER	0	-0.007	-0.040	63.356	0.000	0.000	0.000	0.000	0.000	0.000
417	A	1266	ARG	1	0.843	0.901	66.422	0.008	0.008	0.000	0.000	0.000	0.000
418	A	1267	GLU	-1	-0.908	-0.921	69.003	-0.010	-0.010	0.000	0.000	0.000	0.000
419	A	1268	GLU	-1	-0.951	-0.973	68.319	-0.011	-0.011	0.000	0.000	0.000	0.000
420	A	1269	SER	0	-0.006	-0.013	65.140	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	1270	MET	0	-0.056	-0.014	59.879	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	1271	ASN	0	0.013	-0.005	62.657	0.001	0.001	0.000	0.000	0.000	0.000
423	A	1272	CYS	0	-0.063	-0.021	57.658	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	1273	GLU	-1	-0.795	-0.888	58.546	-0.011	-0.011	0.000	0.000	0.000	0.000
425	A	1274	ALA	0	0.000	0.016	56.614	0.001	0.001	0.000	0.000	0.000	0.000
426	A	1275	PHE	0	-0.002	-0.004	54.796	0.001	0.001	0.000	0.000	0.000	0.000
427	A	1276	THR	0	0.012	0.006	59.822	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	1277	VAL	0	-0.027	-0.017	58.413	0.000	0.000	0.000	0.000	0.000	0.000
429	A	1278	THR	0	0.022	-0.004	61.034	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	1279	LEU	0	-0.043	-0.009	62.708	0.000	0.000	0.000	0.000	0.000	0.000
431	A	1280	ILE	0	0.035	0.012	61.584	0.000	0.000	0.000	0.000	0.000	0.000
432	A	1281	SER	0	-0.072	-0.052	62.893	0.000	0.000	0.000	0.000	0.000	0.000
433	A	1282	LYS	1	0.934	0.971	63.123	0.013	0.013	0.000	0.000	0.000	0.000
434	A	1283	ASP	-1	-0.871	-0.906	61.837	-0.009	-0.009	0.000	0.000	0.000	0.000
435	A	1284	ARG	1	0.843	0.901	61.014	0.010	0.010	0.000	0.000	0.000	0.000
436	A	1285	LEU	0	0.042	0.027	56.053	0.001	0.001	0.000	0.000	0.000	0.000
437	A	1286	CYS	0	-0.022	-0.010	59.160	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	1287	LEU	0	-0.019	-0.005	54.241	0.000	0.000	0.000	0.000	0.000	0.000
439	A	1288	SER	0	-0.038	-0.059	54.981	0.000	0.000	0.000	0.000	0.000	0.000
440	A	1289	ASN	0	-0.052	-0.029	56.309	0.000	0.000	0.000	0.000	0.000	0.000
441	A	1290	GLU	-1	-0.903	-0.948	59.395	-0.015	-0.015	0.000	0.000	0.000	0.000
442	A	1291	GLU	-1	-0.890	-0.937	56.687	-0.025	-0.025	0.000	0.000	0.000	0.000
443	A	1292	GLN	0	-0.013	-0.032	59.409	0.001	0.001	0.000	0.000	0.000	0.000
444	A	1293	ILE	0	-0.014	0.006	53.816	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	1294	ILE	0	-0.025	-0.018	57.400	0.001	0.001	0.000	0.000	0.000	0.000
446	A	1295	ILE	0	-0.019	-0.003	56.713	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	1296	HIS	0	-0.019	-0.019	58.505	0.001	0.001	0.000	0.000	0.000	0.000
448	A	1297	ASP	-1	-0.778	-0.827	58.397	-0.009	-0.009	0.000	0.000	0.000	0.000
449	A	1298	PHE	0	0.015	-0.021	57.510	0.000	0.000	0.000	0.000	0.000	0.000
450	A	1299	ILE	0	0.019	0.023	58.964	0.001	0.001	0.000	0.000	0.000	0.000
451	A	1300	LEU	0	-0.021	-0.007	54.770	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	1301	GLU	-1	-0.794	-0.879	58.768	-0.005	-0.005	0.000	0.000	0.000	0.000
453	A	1302	ALA	0	0.025	0.016	58.789	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	1303	THR	0	-0.037	-0.030	60.359	0.001	0.001	0.000	0.000	0.000	0.000
455	A	1304	GLN	0	-0.133	-0.082	60.954	0.001	0.001	0.000	0.000	0.000	0.000
456	A	1305	ASP	-1	-0.898	-0.957	58.311	0.002	0.002	0.000	0.000	0.000	0.000
457	A	1306	ASP	-1	-0.950	-0.969	61.179	0.002	0.002	0.000	0.000	0.000	0.000
458	A	1307	TYR	0	-0.042	-0.012	52.750	0.000	0.000	0.000	0.000	0.000	0.000
459	A	1308	VAL	0	-0.009	-0.020	58.760	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	1309	LEU	0	-0.054	-0.005	52.283	0.001	0.001	0.000	0.000	0.000	0.000
461	A	1310	GLU	-1	-0.919	-0.960	56.350	-0.004	-0.004	0.000	0.000	0.000	0.000
462	A	1311	VAL	0	-0.041	-0.028	52.914	0.000	0.000	0.000	0.000	0.000	0.000
463	A	1312	ARG	1	0.769	0.861	54.226	0.009	0.009	0.000	0.000	0.000	0.000
464	A	1313	HIS	0	-0.029	-0.019	53.615	0.000	0.000	0.000	0.000	0.000	0.000
465	A	1314	PHE	0	0.059	0.012	52.479	0.000	0.000	0.000	0.000	0.000	0.000
466	A	1315	GLN	0	-0.002	-0.009	53.433	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	1316	CYS	0	-0.032	-0.008	52.009	0.001	0.001	0.000	0.000	0.000	0.000
468	A	1317	PRO	0	0.026	0.018	54.202	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	1318	LYS	1	0.782	0.880	53.340	0.026	0.026	0.000	0.000	0.000	0.000
470	A	1319	TRP	0	-0.021	0.004	44.023	0.000	0.000	0.000	0.000	0.000	0.000
471	A	1320	PRO	0	-0.032	-0.036	45.419	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	1321	ASN	0	0.038	0.016	48.591	-0.002	-0.002	0.000	0.000	0.000	0.000
473	A	1322	PRO	0	-0.055	-0.021	50.504	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	1323	ASP	-1	-0.875	-0.930	51.462	-0.028	-0.028	0.000	0.000	0.000	0.000
475	A	1324	ALA	0	0.026	0.019	52.988	0.002	0.002	0.000	0.000	0.000	0.000
476	A	1325	PRO	0	-0.011	-0.012	50.988	-0.002	-0.002	0.000	0.000	0.000	0.000
477	A	1326	ILE	0	0.038	0.025	43.710	0.001	0.001	0.000	0.000	0.000	0.000
478	A	1327	SER	0	0.038	0.025	46.389	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	1328	SER	0	0.032	0.000	47.435	0.001	0.001	0.000	0.000	0.000	0.000
480	A	1329	THR	0	-0.075	-0.043	44.463	0.000	0.000	0.000	0.000	0.000	0.000
481	A	1330	PHE	0	-0.003	-0.033	41.182	0.000	0.000	0.000	0.000	0.000	0.000
482	A	1331	GLU	-1	-0.804	-0.839	46.535	-0.018	-0.018	0.000	0.000	0.000	0.000
483	A	1332	LEU	0	0.050	0.020	48.838	0.002	0.002	0.000	0.000	0.000	0.000
484	A	1333	ILE	0	-0.011	-0.002	42.908	0.001	0.001	0.000	0.000	0.000	0.000
485	A	1334	ASN	0	0.003	-0.017	46.248	0.002	0.002	0.000	0.000	0.000	0.000
486	A	1335	VAL	0	0.026	0.025	48.078	0.002	0.002	0.000	0.000	0.000	0.000
487	A	1336	ILE	0	-0.006	-0.007	46.476	0.001	0.001	0.000	0.000	0.000	0.000
488	A	1337	LYS	1	0.818	0.911	42.939	0.016	0.016	0.000	0.000	0.000	0.000
489	A	1338	GLU	-1	-0.907	-0.957	46.889	-0.005	-0.005	0.000	0.000	0.000	0.000
490	A	1339	GLU	-1	-0.765	-0.869	50.206	-0.008	-0.008	0.000	0.000	0.000	0.000
491	A	1340	ALA	0	-0.008	-0.008	46.067	0.001	0.001	0.000	0.000	0.000	0.000
492	A	1341	LEU	0	-0.081	-0.032	45.663	0.002	0.002	0.000	0.000	0.000	0.000
493	A	1342	THR	0	-0.109	-0.053	48.478	0.002	0.002	0.000	0.000	0.000	0.000
494	A	1343	ARG	1	0.831	0.910	49.735	0.007	0.007	0.000	0.000	0.000	0.000
495	A	1344	ASP	-1	-0.856	-0.917	46.060	0.001	0.001	0.000	0.000	0.000	0.000
496	A	1345	GLY	0	0.019	0.012	45.837	-0.002	-0.002	0.000	0.000	0.000	0.000
497	A	1346	PRO	0	-0.103	-0.042	42.507	0.000	0.000	0.000	0.000	0.000	0.000
498	A	1347	THR	0	0.023	0.009	43.661	0.000	0.000	0.000	0.000	0.000	0.000
499	A	1348	ILE	0	-0.011	-0.010	44.255	-0.003	-0.003	0.000	0.000	0.000	0.000
500	A	1349	VAL	0	-0.001	0.003	43.993	0.000	0.000	0.000	0.000	0.000	0.000
501	A	1350	HIS	0	-0.005	0.011	45.324	0.000	0.000	0.000	0.000	0.000	0.000
502	A	1351	ASP	-1	-0.710	-0.848	45.315	-0.041	-0.041	0.000	0.000	0.000	0.000
503	A	1352	GLU	-1	-0.779	-0.862	48.529	-0.035	-0.035	0.000	0.000	0.000	0.000
504	A	1353	TYR	0	-0.060	-0.069	45.178	0.000	0.000	0.000	0.000	0.000	0.000
505	A	1354	GLY	0	0.023	0.025	43.796	-0.001	-0.001	0.000	0.000	0.000	0.000
506	A	1355	ALA	0	0.023	-0.016	41.525	-0.003	-0.003	0.000	0.000	0.000	0.000
507	A	1356	VAL	0	0.067	0.034	40.739	0.002	0.002	0.000	0.000	0.000	0.000
508	A	1357	SER	0	0.010	0.011	41.962	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	1358	ALA	0	0.067	0.018	43.267	0.002	0.002	0.000	0.000	0.000	0.000
510	A	1359	GLY	0	0.049	0.011	39.445	0.001	0.001	0.000	0.000	0.000	0.000
511	A	1360	MET	0	-0.042	-0.012	39.253	0.000	0.000	0.000	0.000	0.000	0.000
512	A	1361	LEU	0	0.035	0.028	40.922	0.001	0.001	0.000	0.000	0.000	0.000
513	A	1362	CYS	0	0.000	0.023	38.729	0.003	0.003	0.000	0.000	0.000	0.000
514	A	1363	ALA	0	-0.002	0.000	36.291	0.001	0.001	0.000	0.000	0.000	0.000
515	A	1364	LEU	0	-0.001	-0.010	37.208	0.001	0.001	0.000	0.000	0.000	0.000
516	A	1365	THR	0	0.005	-0.001	39.629	0.003	0.003	0.000	0.000	0.000	0.000
517	A	1366	THR	0	-0.008	-0.015	33.969	0.003	0.003	0.000	0.000	0.000	0.000
518	A	1367	LEU	0	-0.050	-0.033	32.869	0.002	0.002	0.000	0.000	0.000	0.000
519	A	1368	SER	0	0.003	0.013	36.215	0.002	0.002	0.000	0.000	0.000	0.000
520	A	1369	GLN	0	0.042	0.000	37.776	0.000	0.000	0.000	0.000	0.000	0.000
521	A	1370	GLN	0	0.023	0.009	29.767	-0.001	-0.001	0.000	0.000	0.000	0.000
522	A	1371	LEU	0	-0.033	-0.013	35.251	0.003	0.003	0.000	0.000	0.000	0.000
523	A	1372	GLU	-1	-0.854	-0.922	37.012	-0.007	-0.007	0.000	0.000	0.000	0.000
524	A	1373	ASN	0	-0.021	0.010	36.654	0.007	0.007	0.000	0.000	0.000	0.000
525	A	1374	GLU	-1	-0.831	-0.880	31.413	0.000	0.000	0.000	0.000	0.000	0.000
526	A	1375	ASN	0	-0.001	0.016	33.801	-0.002	-0.002	0.000	0.000	0.000	0.000
527	A	1376	ALA	0	-0.004	-0.005	30.705	-0.003	-0.003	0.000	0.000	0.000	0.000
528	A	1377	VAL	0	0.023	0.008	31.599	0.001	0.001	0.000	0.000	0.000	0.000
529	A	1378	ASP	-1	-0.778	-0.870	26.112	-0.087	-0.087	0.000	0.000	0.000	0.000
530	A	1379	VAL	0	0.058	0.019	29.576	0.000	0.000	0.000	0.000	0.000	0.000
531	A	1380	PHE	0	-0.037	-0.004	23.185	-0.005	-0.005	0.000	0.000	0.000	0.000
532	A	1381	GLN	0	-0.018	-0.011	24.983	0.002	0.002	0.000	0.000	0.000	0.000
533	A	1382	VAL	0	0.024	0.015	27.429	0.001	0.001	0.000	0.000	0.000	0.000
534	A	1383	ALA	0	0.034	0.019	31.126	0.001	0.001	0.000	0.000	0.000	0.000
535	A	1384	LYS	1	0.871	0.929	23.165	0.144	0.144	0.000	0.000	0.000	0.000
536	A	1385	MET	0	-0.029	-0.013	27.347	-0.003	-0.003	0.000	0.000	0.000	0.000
537	A	1386	ILE	0	0.019	0.014	29.683	0.003	0.003	0.000	0.000	0.000	0.000
538	A	1387	ASN	0	0.007	-0.018	31.667	0.007	0.007	0.000	0.000	0.000	0.000
539	A	1388	LEU	0	-0.065	-0.022	25.903	-0.004	-0.004	0.000	0.000	0.000	0.000
540	A	1389	MET	0	-0.041	0.009	30.433	0.005	0.005	0.000	0.000	0.000	0.000
541	A	1390	ARG	1	0.836	0.897	33.394	0.050	0.050	0.000	0.000	0.000	0.000
542	A	1391	PRO	0	0.006	0.006	33.337	-0.002	-0.002	0.000	0.000	0.000	0.000
543	A	1392	GLY	0	0.041	0.020	35.440	0.004	0.004	0.000	0.000	0.000	0.000
544	A	1393	VAL	0	-0.054	-0.001	36.780	0.003	0.003	0.000	0.000	0.000	0.000
545	A	1394	PHE	0	-0.040	-0.019	34.543	0.002	0.002	0.000	0.000	0.000	0.000
546	A	1395	THR	0	-0.015	-0.034	35.674	-0.005	-0.005	0.000	0.000	0.000	0.000
547	A	1396	ASP	-1	-0.813	-0.888	37.220	-0.074	-0.074	0.000	0.000	0.000	0.000
548	A	1397	ILE	0	-0.017	-0.003	33.707	0.002	0.002	0.000	0.000	0.000	0.000
549	A	1398	GLU	-1	-0.808	-0.913	36.767	-0.074	-0.074	0.000	0.000	0.000	0.000
550	A	1399	GLN	0	0.011	0.005	38.446	0.003	0.003	0.000	0.000	0.000	0.000
551	A	1400	TYR	0	0.009	-0.027	29.654	0.002	0.002	0.000	0.000	0.000	0.000
552	A	1401	GLN	0	-0.052	-0.051	36.155	0.003	0.003	0.000	0.000	0.000	0.000
553	A	1402	PHE	0	0.043	0.019	37.685	0.002	0.002	0.000	0.000	0.000	0.000
554	A	1403	ILE	0	0.031	0.019	35.685	0.003	0.003	0.000	0.000	0.000	0.000
555	A	1404	TYR	0	-0.036	-0.044	29.978	0.005	0.005	0.000	0.000	0.000	0.000
556	A	1405	LYS	1	0.898	0.952	36.848	0.064	0.064	0.000	0.000	0.000	0.000
557	A	1406	ALA	0	0.052	0.039	40.396	0.003	0.003	0.000	0.000	0.000	0.000
558	A	1407	MET	0	0.006	0.019	36.496	0.004	0.004	0.000	0.000	0.000	0.000
559	A	1408	LEU	0	-0.061	-0.037	36.982	0.002	0.002	0.000	0.000	0.000	0.000
560	A	1409	SER	0	-0.083	-0.055	40.033	0.003	0.003	0.000	0.000	0.000	0.000
561	A	1410	LEU	0	0.021	0.014	41.150	0.003	0.003	0.000	0.000	0.000	0.000
562	A	1411	VAL	0	-0.083	-0.030	38.179	0.002	0.002	0.000	0.000	0.000	0.000
563	A	1412	SER	0	-0.034	0.002	40.930	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:827:ALA)