FMO DATABASE

FMODB ID: L7J49

Calculation Name: 3R4U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3R4U

Chain ID: A

ChEMBL ID:

UniProt ID: P18640

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	428
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8028059.260274
FMO2-HF: Nuclear repulsion	7853840.495292
FMO2-HF: Total energy	-174218.764982
FMO2-MP2: Total energy	-174728.493865

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:864:SER)

Summations of interaction energy for fragment #1(A:864:SER)

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.
-10.837	-4.294	1.109	-3.295	-4.359	0.021

Interaction energy analysis for fragmet #1(A:864:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.002

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	866	ALA	0	-0.043	-0.005	2.496	-8.488	-3.264	0.808	-2.827	-3.205	0.022
4	A	867	ASN	0	0.075	0.027	4.292	-1.115	-0.713	0.003	-0.071	-0.335	0.000
5	A	868	ILE	0	-0.055	-0.011	5.081	-0.026	-0.026	0.000	0.000	0.000	0.000
6	A	869	ASN	0	0.002	-0.032	7.138	-0.227	-0.227	0.000	0.000	0.000	0.000
7	A	870	ASP	-1	-0.863	-0.900	8.778	0.020	0.020	0.000	0.000	0.000	0.000
8	A	871	SER	0	-0.057	-0.024	10.754	-0.044	-0.044	0.000	0.000	0.000	0.000
9	A	872	LYS	1	0.798	0.910	11.626	-0.243	-0.243	0.000	0.000	0.000	0.000
10	A	873	ILE	0	0.010	-0.007	14.056	0.037	0.037	0.000	0.000	0.000	0.000
11	A	874	LEU	0	-0.031	-0.007	17.236	0.012	0.012	0.000	0.000	0.000	0.000
12	A	875	SER	0	-0.036	-0.032	15.182	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	876	LEU	0	0.026	0.039	17.063	0.028	0.028	0.000	0.000	0.000	0.000
14	A	877	GLN	0	-0.020	-0.027	14.279	0.030	0.030	0.000	0.000	0.000	0.000
15	A	878	ASN	0	0.046	0.032	19.617	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	879	ARG	1	0.840	0.907	14.954	-0.292	-0.292	0.000	0.000	0.000	0.000
17	A	880	LYS	1	0.910	0.941	21.862	-0.212	-0.212	0.000	0.000	0.000	0.000
18	A	881	ASN	0	0.002	-0.001	24.826	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	882	THR	0	0.061	0.043	25.371	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	883	LEU	0	0.000	0.021	23.924	0.018	0.018	0.000	0.000	0.000	0.000
21	A	884	VAL	0	0.010	-0.006	20.840	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	885	ASP	-1	-0.688	-0.831	19.517	0.092	0.092	0.000	0.000	0.000	0.000
23	A	886	THR	0	-0.090	-0.055	16.239	0.004	0.004	0.000	0.000	0.000	0.000
24	A	887	SER	0	-0.050	-0.043	15.488	0.042	0.042	0.000	0.000	0.000	0.000
25	A	888	GLY	0	0.001	0.013	16.075	0.011	0.011	0.000	0.000	0.000	0.000
26	A	889	TYR	0	-0.025	-0.020	16.826	-0.022	-0.022	0.000	0.000	0.000	0.000
27	A	890	ASN	0	-0.103	-0.040	20.998	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	891	ALA	0	0.022	0.008	22.884	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	892	GLU	-1	-0.943	-0.963	24.890	0.032	0.032	0.000	0.000	0.000	0.000
30	A	893	VAL	0	-0.034	-0.028	24.340	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	894	SER	0	-0.027	-0.006	27.751	0.003	0.003	0.000	0.000	0.000	0.000
32	A	895	GLU	-1	-0.905	-0.969	29.290	0.059	0.059	0.000	0.000	0.000	0.000
33	A	896	GLU	-1	-0.818	-0.896	32.345	0.013	0.013	0.000	0.000	0.000	0.000
34	A	897	GLY	0	0.043	0.022	35.172	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	898	ASP	-1	-0.832	-0.920	35.863	0.040	0.040	0.000	0.000	0.000	0.000
36	A	899	VAL	0	-0.039	-0.009	29.713	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	900	GLN	0	-0.103	-0.054	31.195	0.009	0.009	0.000	0.000	0.000	0.000
38	A	901	LEU	0	0.026	0.016	26.356	0.002	0.002	0.000	0.000	0.000	0.000
39	A	902	ASN	0	-0.046	-0.024	24.854	0.005	0.005	0.000	0.000	0.000	0.000
40	A	903	PRO	0	0.022	0.000	24.994	0.012	0.012	0.000	0.000	0.000	0.000
41	A	904	ILE	0	-0.088	-0.045	23.773	0.018	0.018	0.000	0.000	0.000	0.000
42	A	905	PHE	0	0.017	0.035	15.605	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	906	PRO	0	-0.035	-0.038	19.170	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	907	PHE	0	-0.055	-0.040	18.091	0.015	0.015	0.000	0.000	0.000	0.000
45	A	908	ASP	-1	-0.827	-0.906	21.939	0.078	0.078	0.000	0.000	0.000	0.000
46	A	909	PHE	0	0.049	0.026	23.259	0.005	0.005	0.000	0.000	0.000	0.000
47	A	910	LYS	1	0.833	0.903	26.245	-0.043	-0.043	0.000	0.000	0.000	0.000
48	A	911	LEU	0	0.007	0.011	29.230	0.001	0.001	0.000	0.000	0.000	0.000
49	A	912	GLY	0	0.061	0.017	31.825	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	913	SER	0	0.010	0.000	35.106	0.000	0.000	0.000	0.000	0.000	0.000
51	A	914	SER	0	-0.001	-0.001	37.177	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	915	GLY	0	0.021	0.014	40.326	0.002	0.002	0.000	0.000	0.000	0.000
53	A	916	GLU	-1	-0.976	-0.995	41.590	0.007	0.007	0.000	0.000	0.000	0.000
54	A	917	ASP	-1	-0.951	-0.963	40.810	0.020	0.020	0.000	0.000	0.000	0.000
55	A	918	ARG	1	0.862	0.938	36.557	0.000	0.000	0.000	0.000	0.000	0.000
56	A	919	GLY	0	-0.011	0.003	33.973	0.000	0.000	0.000	0.000	0.000	0.000
57	A	920	LYS	1	0.807	0.887	32.703	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	921	VAL	0	0.003	0.001	26.778	0.005	0.005	0.000	0.000	0.000	0.000
59	A	922	ILE	0	-0.020	-0.003	29.499	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	923	VAL	0	-0.004	-0.006	24.015	0.008	0.008	0.000	0.000	0.000	0.000
61	A	924	THR	0	0.010	0.003	27.419	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	925	GLN	0	0.009	-0.011	22.399	0.002	0.002	0.000	0.000	0.000	0.000
63	A	926	ASN	0	0.057	0.016	25.070	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	927	GLU	-1	-0.831	-0.947	26.348	-0.028	-0.028	0.000	0.000	0.000	0.000
65	A	928	ASN	0	-0.028	-0.016	26.681	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	929	ILE	0	0.014	0.023	21.187	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	930	VAL	0	0.013	0.025	22.969	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	931	TYR	0	-0.024	-0.002	25.045	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	932	ASN	0	-0.066	-0.052	23.526	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	933	SER	0	-0.015	-0.011	20.687	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	934	MET	0	-0.032	-0.021	22.355	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	935	TYR	0	-0.003	0.001	24.109	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	936	GLU	-1	-0.935	-0.945	22.971	-0.162	-0.162	0.000	0.000	0.000	0.000
74	A	937	SER	0	-0.004	-0.026	19.017	0.001	0.001	0.000	0.000	0.000	0.000
75	A	938	PHE	0	-0.029	0.012	18.479	0.003	0.003	0.000	0.000	0.000	0.000
76	A	939	SER	0	-0.013	-0.037	15.215	-0.041	-0.041	0.000	0.000	0.000	0.000
77	A	940	ILE	0	-0.001	0.022	17.299	0.024	0.024	0.000	0.000	0.000	0.000
78	A	941	SER	0	0.017	0.002	14.345	-0.042	-0.042	0.000	0.000	0.000	0.000
79	A	942	PHE	0	0.025	0.013	16.436	0.037	0.037	0.000	0.000	0.000	0.000
80	A	943	TRP	0	-0.044	0.000	13.946	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	944	ILE	0	0.046	0.016	18.891	0.013	0.013	0.000	0.000	0.000	0.000
82	A	945	ARG	1	0.865	0.941	22.586	-0.030	-0.030	0.000	0.000	0.000	0.000
83	A	946	ILE	0	0.049	0.033	25.371	0.003	0.003	0.000	0.000	0.000	0.000
84	A	947	ASN	0	-0.068	-0.001	28.950	0.000	0.000	0.000	0.000	0.000	0.000
85	A	948	LYS	1	0.909	0.961	32.045	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	949	TRP	0	0.059	0.008	26.587	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	950	VAL	0	0.034	0.015	32.826	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	951	SER	0	0.037	0.009	35.517	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	952	ASN	0	-0.022	-0.014	36.524	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	953	LEU	0	-0.022	0.013	33.611	0.002	0.002	0.000	0.000	0.000	0.000
91	A	954	PRO	0	0.047	0.026	37.477	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	955	GLY	0	0.037	0.011	36.268	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	956	TYR	0	0.015	-0.002	33.945	0.005	0.005	0.000	0.000	0.000	0.000
94	A	957	THR	0	0.042	0.029	31.996	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	958	ILE	0	-0.071	-0.038	27.129	0.005	0.005	0.000	0.000	0.000	0.000
96	A	959	ILE	0	-0.012	-0.012	24.075	0.005	0.005	0.000	0.000	0.000	0.000
97	A	960	ASP	-1	-0.797	-0.874	28.157	-0.043	-0.043	0.000	0.000	0.000	0.000
98	A	961	SER	0	-0.016	-0.017	27.768	0.004	0.004	0.000	0.000	0.000	0.000
99	A	962	VAL	0	-0.009	0.001	29.846	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	963	LYS	1	0.924	0.949	33.120	0.027	0.027	0.000	0.000	0.000	0.000
101	A	964	ASN	0	-0.049	-0.029	35.745	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	965	ASN	0	0.007	-0.009	37.903	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	966	SER	0	0.037	0.021	34.715	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	967	GLY	0	0.033	0.031	30.754	0.005	0.005	0.000	0.000	0.000	0.000
105	A	968	TRP	0	-0.031	-0.017	24.644	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	969	SER	0	-0.010	-0.045	28.707	0.008	0.008	0.000	0.000	0.000	0.000
107	A	970	ILE	0	0.001	0.001	23.596	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	971	GLY	0	0.063	0.032	28.047	0.009	0.009	0.000	0.000	0.000	0.000
109	A	972	ILE	0	-0.052	-0.026	29.086	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	973	ILE	0	0.056	0.024	31.521	0.004	0.004	0.000	0.000	0.000	0.000
111	A	974	SER	0	0.000	0.014	33.870	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	975	ASN	0	-0.049	-0.030	32.236	0.003	0.003	0.000	0.000	0.000	0.000
113	A	976	PHE	0	0.003	-0.011	30.198	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	977	LEU	0	-0.050	-0.013	24.347	0.005	0.005	0.000	0.000	0.000	0.000
115	A	978	VAL	0	0.000	-0.019	27.427	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	979	PHE	0	-0.004	0.003	24.411	0.002	0.002	0.000	0.000	0.000	0.000
117	A	980	THR	0	0.023	-0.010	26.926	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	981	LEU	0	-0.002	0.000	26.175	0.002	0.002	0.000	0.000	0.000	0.000
119	A	982	LYS	1	0.860	0.930	29.839	0.048	0.048	0.000	0.000	0.000	0.000
120	A	983	GLN	0	0.006	0.019	33.353	0.000	0.000	0.000	0.000	0.000	0.000
121	A	984	ASN	0	0.048	0.007	34.923	0.003	0.003	0.000	0.000	0.000	0.000
122	A	985	GLU	-1	-0.887	-0.946	38.221	-0.032	-0.032	0.000	0.000	0.000	0.000
123	A	986	ASP	-1	-0.906	-0.938	40.863	-0.038	-0.038	0.000	0.000	0.000	0.000
124	A	987	SER	0	-0.068	-0.034	37.259	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	988	GLU	-1	-0.856	-0.915	33.994	-0.062	-0.062	0.000	0.000	0.000	0.000
126	A	989	GLN	0	-0.010	-0.003	30.339	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	990	SER	0	0.037	0.007	29.663	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	991	ILE	0	-0.035	0.002	23.688	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	992	ASN	0	-0.056	-0.041	27.066	0.010	0.010	0.000	0.000	0.000	0.000
130	A	993	PHE	0	0.025	0.020	24.112	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	994	SER	0	0.026	0.014	26.241	0.008	0.008	0.000	0.000	0.000	0.000
132	A	995	TYR	0	-0.064	-0.034	28.046	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	996	ASP	-1	-0.777	-0.866	28.954	-0.033	-0.033	0.000	0.000	0.000	0.000
134	A	997	ILE	0	0.050	0.009	31.096	0.006	0.006	0.000	0.000	0.000	0.000
135	A	998	SER	0	-0.091	-0.044	34.343	0.005	0.005	0.000	0.000	0.000	0.000
136	A	999	ASN	0	-0.049	-0.044	31.000	0.008	0.008	0.000	0.000	0.000	0.000
137	A	1000	ASN	0	-0.074	-0.048	29.338	0.007	0.007	0.000	0.000	0.000	0.000
138	A	1001	ALA	0	0.058	0.044	33.057	0.000	0.000	0.000	0.000	0.000	0.000
139	A	1002	PRO	0	-0.045	-0.024	34.633	0.000	0.000	0.000	0.000	0.000	0.000
140	A	1003	GLY	0	0.041	0.039	33.608	0.003	0.003	0.000	0.000	0.000	0.000
141	A	1004	TYR	0	-0.009	-0.003	23.434	0.003	0.003	0.000	0.000	0.000	0.000
142	A	1005	ASN	0	-0.015	-0.023	28.708	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	1006	LYS	1	0.805	0.908	24.139	0.022	0.022	0.000	0.000	0.000	0.000
144	A	1007	TRP	0	0.000	-0.001	20.789	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	1008	PHE	0	-0.043	-0.006	19.883	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	1009	PHE	0	0.049	0.013	12.441	0.008	0.008	0.000	0.000	0.000	0.000
147	A	1010	VAL	0	0.053	0.036	17.431	-0.026	-0.026	0.000	0.000	0.000	0.000
148	A	1011	THR	0	-0.057	-0.046	13.970	-0.036	-0.036	0.000	0.000	0.000	0.000
149	A	1012	VAL	0	0.034	0.029	16.951	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	1013	THR	0	-0.023	-0.013	15.698	-0.021	-0.021	0.000	0.000	0.000	0.000
151	A	1014	ASN	0	0.020	-0.013	18.876	0.022	0.022	0.000	0.000	0.000	0.000
152	A	1015	ASN	0	0.014	0.006	20.274	0.008	0.008	0.000	0.000	0.000	0.000
153	A	1016	MET	0	0.053	0.055	22.672	0.008	0.008	0.000	0.000	0.000	0.000
154	A	1017	MET	0	-0.019	0.000	25.101	0.013	0.013	0.000	0.000	0.000	0.000
155	A	1018	GLY	0	-0.045	-0.027	23.783	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	1019	ASN	0	-0.034	-0.017	22.634	0.030	0.030	0.000	0.000	0.000	0.000
157	A	1020	MET	0	0.040	0.047	22.749	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	1021	LYS	1	0.850	0.910	17.835	0.330	0.330	0.000	0.000	0.000	0.000
159	A	1022	ILE	0	0.036	0.022	20.269	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	1023	TYR	0	-0.011	-0.025	15.706	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	1024	ILE	0	0.031	0.019	18.437	0.017	0.017	0.000	0.000	0.000	0.000
162	A	1025	ASN	0	-0.059	-0.044	15.808	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	1026	GLY	0	0.025	0.021	13.484	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	1027	LYS	1	0.878	0.947	14.180	0.115	0.115	0.000	0.000	0.000	0.000
165	A	1028	LEU	0	-0.013	-0.003	17.300	0.008	0.008	0.000	0.000	0.000	0.000
166	A	1029	ILE	0	-0.067	-0.033	19.269	0.019	0.019	0.000	0.000	0.000	0.000
167	A	1030	ASP	-1	-0.785	-0.897	22.654	-0.105	-0.105	0.000	0.000	0.000	0.000
168	A	1031	THR	0	-0.024	-0.029	22.886	-0.029	-0.029	0.000	0.000	0.000	0.000
169	A	1032	ILE	0	-0.007	0.018	24.736	0.012	0.012	0.000	0.000	0.000	0.000
170	A	1033	LYS	1	0.838	0.911	26.615	0.132	0.132	0.000	0.000	0.000	0.000
171	A	1034	VAL	0	-0.004	0.005	25.850	0.010	0.010	0.000	0.000	0.000	0.000
172	A	1035	LYS	1	0.816	0.906	28.779	0.074	0.074	0.000	0.000	0.000	0.000
173	A	1036	GLU	-1	-0.847	-0.931	31.679	-0.097	-0.097	0.000	0.000	0.000	0.000
174	A	1037	LEU	0	-0.020	-0.011	29.859	0.006	0.006	0.000	0.000	0.000	0.000
175	A	1038	THR	0	0.005	-0.018	33.675	0.003	0.003	0.000	0.000	0.000	0.000
176	A	1039	GLY	0	-0.009	-0.003	35.287	0.004	0.004	0.000	0.000	0.000	0.000
177	A	1040	ILE	0	-0.043	0.005	30.085	0.004	0.004	0.000	0.000	0.000	0.000
178	A	1041	ASN	0	-0.046	-0.030	32.790	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	1042	PHE	0	0.000	-0.013	27.401	0.002	0.002	0.000	0.000	0.000	0.000
180	A	1043	SER	0	0.004	0.015	30.104	0.006	0.006	0.000	0.000	0.000	0.000
181	A	1044	LYS	1	0.925	0.976	28.090	0.006	0.006	0.000	0.000	0.000	0.000
182	A	1045	THR	0	-0.031	-0.009	28.328	0.006	0.006	0.000	0.000	0.000	0.000
183	A	1046	ILE	0	-0.020	0.004	24.046	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	1047	THR	0	0.014	0.003	28.193	0.011	0.011	0.000	0.000	0.000	0.000
185	A	1048	PHE	0	-0.037	-0.022	23.337	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	1049	GLU	-1	-0.760	-0.881	29.293	0.007	0.007	0.000	0.000	0.000	0.000
187	A	1050	ILE	0	-0.068	-0.017	31.743	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	1051	ASN	0	0.005	-0.014	33.903	0.004	0.004	0.000	0.000	0.000	0.000
189	A	1052	LYS	1	0.902	0.948	36.691	0.006	0.006	0.000	0.000	0.000	0.000
190	A	1053	ILE	0	0.029	0.016	35.888	0.000	0.000	0.000	0.000	0.000	0.000
191	A	1054	PRO	0	-0.021	-0.021	39.999	0.000	0.000	0.000	0.000	0.000	0.000
192	A	1055	ASP	-1	-0.927	-0.961	43.419	-0.022	-0.022	0.000	0.000	0.000	0.000
193	A	1056	THR	0	-0.025	-0.001	40.950	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	1057	GLY	0	0.003	-0.009	43.419	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	1058	LEU	0	-0.029	-0.018	46.138	0.000	0.000	0.000	0.000	0.000	0.000
196	A	1059	ILE	0	0.045	0.027	47.144	0.001	0.001	0.000	0.000	0.000	0.000
197	A	1060	THR	0	-0.025	-0.014	47.667	0.000	0.000	0.000	0.000	0.000	0.000
198	A	1061	SER	0	-0.085	-0.037	45.984	0.001	0.001	0.000	0.000	0.000	0.000
199	A	1062	ASP	-1	-0.861	-0.926	44.788	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	1063	SER	0	-0.098	-0.070	41.827	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	1064	ASP	-1	-0.895	-0.923	40.417	0.005	0.005	0.000	0.000	0.000	0.000
202	A	1065	ASN	0	-0.017	-0.008	36.533	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	1066	ILE	0	-0.067	-0.022	33.162	0.000	0.000	0.000	0.000	0.000	0.000
204	A	1067	ASN	0	-0.042	-0.034	31.878	0.002	0.002	0.000	0.000	0.000	0.000
205	A	1068	MET	0	0.021	0.016	27.125	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	1069	TRP	0	-0.055	-0.031	25.468	0.003	0.003	0.000	0.000	0.000	0.000
207	A	1070	ILE	0	0.031	0.010	22.095	-0.011	-0.011	0.000	0.000	0.000	0.000
208	A	1071	ARG	1	0.842	0.911	14.722	-0.101	-0.101	0.000	0.000	0.000	0.000
209	A	1072	ASP	-1	-0.823	-0.891	14.974	0.172	0.172	0.000	0.000	0.000	0.000
210	A	1073	PHE	0	0.055	0.040	16.692	-0.034	-0.034	0.000	0.000	0.000	0.000
211	A	1074	TYR	0	-0.086	-0.075	11.396	0.065	0.065	0.000	0.000	0.000	0.000
212	A	1075	ILE	0	0.047	0.027	16.556	-0.031	-0.031	0.000	0.000	0.000	0.000
213	A	1076	PHE	0	-0.022	-0.021	10.745	0.006	0.006	0.000	0.000	0.000	0.000
214	A	1077	ALA	0	0.016	0.004	15.673	0.003	0.003	0.000	0.000	0.000	0.000
215	A	1078	LYS	1	0.951	0.970	9.483	0.947	0.947	0.000	0.000	0.000	0.000
216	A	1079	GLU	-1	-0.811	-0.872	15.898	-0.320	-0.320	0.000	0.000	0.000	0.000
217	A	1080	LEU	0	-0.053	-0.023	10.421	-0.079	-0.079	0.000	0.000	0.000	0.000
218	A	1081	ASP	-1	-0.799	-0.900	10.408	-0.969	-0.969	0.000	0.000	0.000	0.000
219	A	1082	GLY	0	0.078	0.015	11.424	-0.072	-0.072	0.000	0.000	0.000	0.000
220	A	1083	LYS	1	0.936	0.983	5.537	1.986	1.986	0.000	0.000	0.000	0.000
221	A	1084	ASP	-1	-0.825	-0.925	6.527	-2.411	-2.411	0.000	0.000	0.000	0.000
222	A	1085	ILE	0	-0.008	0.009	7.580	-0.027	-0.027	0.000	0.000	0.000	0.000
223	A	1086	ASN	0	-0.064	-0.060	9.241	0.196	0.196	0.000	0.000	0.000	0.000
224	A	1087	ILE	0	-0.024	0.002	2.640	-0.863	0.054	0.298	-0.397	-0.819	-0.001
225	A	1088	LEU	0	0.033	0.013	5.603	0.339	0.339	0.000	0.000	0.000	0.000
226	A	1089	PHE	0	0.029	0.022	7.727	0.297	0.297	0.000	0.000	0.000	0.000
227	A	1090	ASN	0	-0.063	-0.053	7.576	0.267	0.267	0.000	0.000	0.000	0.000
228	A	1091	SER	0	-0.086	-0.030	6.120	0.231	0.231	0.000	0.000	0.000	0.000
229	A	1092	LEU	0	-0.009	0.011	8.048	0.178	0.178	0.000	0.000	0.000	0.000
230	A	1093	GLN	0	-0.038	-0.023	11.403	0.008	0.008	0.000	0.000	0.000	0.000
231	A	1094	TYR	0	0.017	0.017	12.290	0.045	0.045	0.000	0.000	0.000	0.000
232	A	1095	THR	0	0.019	-0.007	12.281	-0.023	-0.023	0.000	0.000	0.000	0.000
233	A	1096	ASN	0	0.005	0.002	14.957	-0.036	-0.036	0.000	0.000	0.000	0.000
234	A	1097	VAL	0	-0.037	-0.004	17.627	-0.013	-0.013	0.000	0.000	0.000	0.000
235	A	1098	VAL	0	0.040	0.025	19.788	-0.012	-0.012	0.000	0.000	0.000	0.000
236	A	1099	LYS	1	0.836	0.932	17.903	-0.129	-0.129	0.000	0.000	0.000	0.000
237	A	1100	ASP	-1	-0.788	-0.912	23.138	0.048	0.048	0.000	0.000	0.000	0.000
238	A	1101	TYR	0	0.000	-0.008	25.335	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	1102	TRP	0	-0.044	-0.030	26.668	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	1103	GLY	0	0.065	0.023	22.673	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	1104	ASN	0	-0.060	-0.019	21.869	0.013	0.013	0.000	0.000	0.000	0.000
242	A	1105	ASP	-1	-0.829	-0.913	21.354	0.148	0.148	0.000	0.000	0.000	0.000
243	A	1106	LEU	0	0.000	0.008	23.799	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	1107	ARG	1	0.881	0.939	25.550	-0.104	-0.104	0.000	0.000	0.000	0.000
245	A	1108	TYR	0	-0.040	-0.065	27.827	-0.010	-0.010	0.000	0.000	0.000	0.000
246	A	1109	ASN	0	-0.077	-0.046	31.737	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	1110	LYS	1	0.991	1.008	31.569	-0.059	-0.059	0.000	0.000	0.000	0.000
248	A	1111	GLU	-1	-0.847	-0.923	34.810	0.040	0.040	0.000	0.000	0.000	0.000
249	A	1112	TYR	0	0.006	-0.013	29.128	0.003	0.003	0.000	0.000	0.000	0.000
250	A	1113	TYR	0	0.040	0.024	35.022	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	1114	MET	0	-0.040	-0.002	32.957	0.001	0.001	0.000	0.000	0.000	0.000
252	A	1115	VAL	0	-0.013	-0.016	32.000	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	1116	ASN	0	0.029	0.001	32.446	0.000	0.000	0.000	0.000	0.000	0.000
254	A	1117	ILE	0	0.001	-0.004	27.971	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	1118	ASP	-1	-0.785	-0.868	31.402	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	1119	TYR	0	-0.070	-0.046	34.083	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	1120	LEU	0	0.067	0.034	31.365	0.003	0.003	0.000	0.000	0.000	0.000
258	A	1121	ASN	0	0.000	0.006	35.712	0.003	0.003	0.000	0.000	0.000	0.000
259	A	1122	ARG	1	0.902	0.947	38.725	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	1123	TYR	0	-0.030	0.004	38.949	0.002	0.002	0.000	0.000	0.000	0.000
261	A	1124	MET	0	0.023	0.011	37.435	0.000	0.000	0.000	0.000	0.000	0.000
262	A	1125	TYR	0	0.018	-0.004	41.465	0.000	0.000	0.000	0.000	0.000	0.000
263	A	1126	ALA	0	-0.004	-0.009	44.680	0.001	0.001	0.000	0.000	0.000	0.000
264	A	1127	ASN	0	0.035	0.014	47.210	0.000	0.000	0.000	0.000	0.000	0.000
265	A	1128	SER	0	0.053	0.022	50.547	0.000	0.000	0.000	0.000	0.000	0.000
266	A	1129	ARG	1	0.825	0.907	48.865	-0.026	-0.026	0.000	0.000	0.000	0.000
267	A	1130	GLN	0	0.015	0.012	44.283	0.002	0.002	0.000	0.000	0.000	0.000
268	A	1131	ILE	0	0.013	0.010	41.136	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	1132	VAL	0	-0.013	-0.005	44.479	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	1133	PHE	0	0.027	0.010	37.764	0.001	0.001	0.000	0.000	0.000	0.000
271	A	1134	ASN	0	0.004	0.009	43.100	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	1135	THR	0	-0.036	-0.029	43.474	0.001	0.001	0.000	0.000	0.000	0.000
273	A	1136	ARG	1	0.878	0.950	37.901	-0.011	-0.011	0.000	0.000	0.000	0.000
274	A	1137	ARG	1	0.903	0.943	43.888	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	1138	ASN	0	-0.025	-0.024	43.604	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	1139	ASN	0	-0.005	-0.014	39.954	0.002	0.002	0.000	0.000	0.000	0.000
277	A	1140	ASN	0	0.027	0.017	39.389	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	1141	ASP	-1	-0.883	-0.939	38.585	0.009	0.009	0.000	0.000	0.000	0.000
279	A	1142	PHE	0	-0.023	-0.014	33.228	0.000	0.000	0.000	0.000	0.000	0.000
280	A	1143	ASN	0	0.033	0.012	38.316	0.002	0.002	0.000	0.000	0.000	0.000
281	A	1144	GLU	-1	-0.767	-0.863	41.458	0.009	0.009	0.000	0.000	0.000	0.000
282	A	1145	GLY	0	-0.016	-0.013	41.919	0.001	0.001	0.000	0.000	0.000	0.000
283	A	1146	TYR	0	-0.023	-0.021	43.024	0.001	0.001	0.000	0.000	0.000	0.000
284	A	1147	LYS	1	0.833	0.921	39.010	-0.034	-0.034	0.000	0.000	0.000	0.000
285	A	1148	ILE	0	-0.036	-0.022	33.902	0.000	0.000	0.000	0.000	0.000	0.000
286	A	1149	ILE	0	0.012	0.012	36.019	0.002	0.002	0.000	0.000	0.000	0.000
287	A	1150	ILE	0	0.020	0.015	30.391	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	1151	LYS	1	0.880	0.943	34.058	-0.059	-0.059	0.000	0.000	0.000	0.000
289	A	1152	ARG	1	0.913	0.962	28.825	-0.118	-0.118	0.000	0.000	0.000	0.000
290	A	1153	ILE	0	-0.049	-0.011	32.591	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	1154	ARG	1	0.886	0.932	27.281	-0.123	-0.123	0.000	0.000	0.000	0.000
292	A	1155	GLY	0	0.073	0.022	26.883	0.000	0.000	0.000	0.000	0.000	0.000
293	A	1156	ASN	0	-0.038	-0.020	22.235	-0.012	-0.012	0.000	0.000	0.000	0.000
294	A	1157	THR	0	0.035	0.001	25.977	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	1158	ASN	0	-0.016	0.001	24.106	-0.017	-0.017	0.000	0.000	0.000	0.000
296	A	1159	ASP	-1	-0.760	-0.839	24.016	0.171	0.171	0.000	0.000	0.000	0.000
297	A	1160	THR	0	0.013	0.013	27.462	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	1161	ARG	1	0.790	0.885	22.183	-0.179	-0.179	0.000	0.000	0.000	0.000
299	A	1162	VAL	0	-0.001	0.000	25.734	0.005	0.005	0.000	0.000	0.000	0.000
300	A	1163	ARG	1	0.808	0.882	20.827	-0.186	-0.186	0.000	0.000	0.000	0.000
301	A	1164	GLY	0	0.058	0.030	21.188	-0.014	-0.014	0.000	0.000	0.000	0.000
302	A	1165	GLY	0	0.005	0.008	22.257	0.018	0.018	0.000	0.000	0.000	0.000
303	A	1166	ASP	-1	-0.805	-0.878	24.505	0.140	0.140	0.000	0.000	0.000	0.000
304	A	1167	ILE	0	-0.046	-0.012	26.994	-0.008	-0.008	0.000	0.000	0.000	0.000
305	A	1168	LEU	0	-0.011	-0.013	29.163	0.002	0.002	0.000	0.000	0.000	0.000
306	A	1169	TYR	0	0.040	0.024	32.883	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	1170	PHE	0	0.012	0.000	31.778	0.002	0.002	0.000	0.000	0.000	0.000
308	A	1171	ASP	-1	-0.783	-0.894	37.164	0.049	0.049	0.000	0.000	0.000	0.000
309	A	1172	MET	0	-0.002	-0.004	39.635	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	1173	THR	0	0.003	0.001	42.204	0.000	0.000	0.000	0.000	0.000	0.000
311	A	1174	ILE	0	-0.010	-0.005	45.121	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	1175	ASN	0	0.006	-0.003	48.179	0.000	0.000	0.000	0.000	0.000	0.000
313	A	1176	ASN	0	-0.005	-0.006	49.339	0.001	0.001	0.000	0.000	0.000	0.000
314	A	1177	LYS	1	0.886	0.945	49.787	-0.029	-0.029	0.000	0.000	0.000	0.000
315	A	1178	ALA	0	0.017	0.017	44.734	0.000	0.000	0.000	0.000	0.000	0.000
316	A	1179	TYR	0	-0.051	-0.029	45.004	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	1180	ASN	0	0.011	0.008	41.698	0.001	0.001	0.000	0.000	0.000	0.000
318	A	1181	LEU	0	0.028	0.003	37.657	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	1182	PHE	0	-0.059	-0.035	40.687	0.003	0.003	0.000	0.000	0.000	0.000
320	A	1183	MET	0	0.022	0.028	39.896	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	1184	LYS	1	0.782	0.891	41.874	-0.022	-0.022	0.000	0.000	0.000	0.000
322	A	1185	ASN	0	-0.008	-0.022	44.837	0.001	0.001	0.000	0.000	0.000	0.000
323	A	1186	GLU	-1	-0.831	-0.904	47.159	0.021	0.021	0.000	0.000	0.000	0.000
324	A	1187	THR	0	0.031	0.010	47.805	0.001	0.001	0.000	0.000	0.000	0.000
325	A	1188	MET	0	0.002	0.023	43.944	0.000	0.000	0.000	0.000	0.000	0.000
326	A	1189	TYR	0	-0.018	-0.013	48.320	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	1190	ALA	0	0.054	0.018	46.671	0.000	0.000	0.000	0.000	0.000	0.000
328	A	1191	ASP	-1	-0.802	-0.852	48.754	0.004	0.004	0.000	0.000	0.000	0.000
329	A	1192	ASN	0	-0.028	-0.012	47.571	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	1193	HIS	0	0.022	0.015	42.273	0.000	0.000	0.000	0.000	0.000	0.000
331	A	1194	SER	0	0.061	0.037	45.005	0.001	0.001	0.000	0.000	0.000	0.000
332	A	1195	THR	0	-0.059	-0.061	44.567	0.000	0.000	0.000	0.000	0.000	0.000
333	A	1196	GLU	-1	-0.917	-0.949	43.773	0.016	0.016	0.000	0.000	0.000	0.000
334	A	1197	ASP	-1	-0.832	-0.916	40.723	0.023	0.023	0.000	0.000	0.000	0.000
335	A	1198	ILE	0	-0.033	-0.009	39.776	0.002	0.002	0.000	0.000	0.000	0.000
336	A	1199	TYR	0	-0.015	0.005	41.140	0.000	0.000	0.000	0.000	0.000	0.000
337	A	1200	ALA	0	0.050	0.015	41.515	0.001	0.001	0.000	0.000	0.000	0.000
338	A	1201	ILE	0	-0.004	0.004	37.304	0.002	0.002	0.000	0.000	0.000	0.000
339	A	1202	GLY	0	0.013	0.005	41.807	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	1203	LEU	0	-0.048	-0.025	43.318	0.002	0.002	0.000	0.000	0.000	0.000
341	A	1204	ARG	1	0.843	0.919	44.618	-0.041	-0.041	0.000	0.000	0.000	0.000
342	A	1205	GLU	-1	-0.804	-0.882	46.476	0.030	0.030	0.000	0.000	0.000	0.000
343	A	1206	GLN	0	-0.032	-0.017	42.954	0.000	0.000	0.000	0.000	0.000	0.000
344	A	1207	THR	0	-0.037	-0.022	46.181	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	1208	LYS	1	0.948	0.977	46.337	-0.043	-0.043	0.000	0.000	0.000	0.000
346	A	1209	ASP	-1	-0.890	-0.939	45.020	0.049	0.049	0.000	0.000	0.000	0.000
347	A	1210	ILE	0	0.032	0.006	38.774	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	1211	ASN	0	0.002	0.009	42.257	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	1212	ASP	-1	-0.753	-0.897	39.566	0.055	0.055	0.000	0.000	0.000	0.000
350	A	1213	ASN	0	0.015	0.003	39.626	0.003	0.003	0.000	0.000	0.000	0.000
351	A	1214	ILE	0	-0.011	-0.008	39.133	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	1215	ILE	0	-0.058	-0.007	34.758	0.002	0.002	0.000	0.000	0.000	0.000
353	A	1216	PHE	0	0.010	-0.011	32.527	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	1217	GLN	0	-0.014	-0.002	27.043	0.003	0.003	0.000	0.000	0.000	0.000
355	A	1218	ILE	0	-0.031	0.003	25.504	-0.007	-0.007	0.000	0.000	0.000	0.000
356	A	1219	GLN	0	0.048	0.012	22.440	0.025	0.025	0.000	0.000	0.000	0.000
357	A	1220	PRO	0	-0.001	0.004	19.051	-0.014	-0.014	0.000	0.000	0.000	0.000
358	A	1221	MET	0	0.002	0.014	21.137	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	1222	ASN	0	-0.014	-0.011	17.983	-0.009	-0.009	0.000	0.000	0.000	0.000
360	A	1223	ASN	0	0.040	0.028	19.698	-0.016	-0.016	0.000	0.000	0.000	0.000
361	A	1224	THR	0	0.006	0.004	18.653	0.000	0.000	0.000	0.000	0.000	0.000
362	A	1225	TYR	0	0.064	0.029	20.400	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	1226	TYR	0	-0.045	-0.042	22.989	0.004	0.004	0.000	0.000	0.000	0.000
364	A	1227	TYR	0	-0.031	-0.013	19.134	0.000	0.000	0.000	0.000	0.000	0.000
365	A	1228	ALA	0	-0.006	-0.007	23.377	0.000	0.000	0.000	0.000	0.000	0.000
366	A	1229	SER	0	-0.044	-0.023	23.778	0.011	0.011	0.000	0.000	0.000	0.000
367	A	1230	GLN	0	-0.003	-0.003	24.934	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	1231	ILE	0	-0.002	-0.011	27.050	0.010	0.010	0.000	0.000	0.000	0.000
369	A	1232	PHE	0	0.046	0.026	25.944	-0.006	-0.006	0.000	0.000	0.000	0.000
370	A	1233	LYS	1	0.827	0.927	31.063	-0.049	-0.049	0.000	0.000	0.000	0.000
371	A	1234	SER	0	-0.002	-0.009	32.023	0.004	0.004	0.000	0.000	0.000	0.000
372	A	1235	ASN	0	0.047	0.027	34.047	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	1236	PHE	0	0.027	-0.006	34.535	0.005	0.005	0.000	0.000	0.000	0.000
374	A	1237	ASN	0	-0.033	-0.031	33.210	0.002	0.002	0.000	0.000	0.000	0.000
375	A	1238	GLY	0	0.002	0.003	30.446	0.009	0.009	0.000	0.000	0.000	0.000
376	A	1239	GLU	-1	-0.913	-0.929	30.176	0.092	0.092	0.000	0.000	0.000	0.000
377	A	1240	ASN	0	-0.057	-0.031	32.250	-0.004	-0.004	0.000	0.000	0.000	0.000
378	A	1241	ILE	0	-0.019	-0.003	29.042	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	1242	SER	0	0.014	-0.012	32.461	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	1243	GLY	0	0.021	-0.006	33.869	-0.005	-0.005	0.000	0.000	0.000	0.000
381	A	1244	ILE	0	-0.009	0.023	28.646	0.006	0.006	0.000	0.000	0.000	0.000
382	A	1245	CYS	0	-0.060	-0.030	32.350	-0.004	-0.004	0.000	0.000	0.000	0.000
383	A	1246	SER	0	0.015	-0.003	32.821	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	1247	ILE	0	-0.004	0.002	35.171	0.002	0.002	0.000	0.000	0.000	0.000
385	A	1248	GLY	0	0.013	0.009	37.966	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	1249	THR	0	-0.040	-0.019	41.095	0.001	0.001	0.000	0.000	0.000	0.000
387	A	1250	TYR	0	0.017	0.016	41.133	0.000	0.000	0.000	0.000	0.000	0.000
388	A	1251	ARG	1	0.823	0.879	47.268	-0.005	-0.005	0.000	0.000	0.000	0.000
389	A	1252	PHE	0	-0.011	-0.007	46.373	0.001	0.001	0.000	0.000	0.000	0.000
390	A	1253	ARG	1	0.896	0.938	52.239	-0.012	-0.012	0.000	0.000	0.000	0.000
391	A	1254	LEU	0	-0.048	-0.023	49.554	0.001	0.001	0.000	0.000	0.000	0.000
392	A	1255	GLY	0	0.034	0.011	54.276	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	1256	GLY	0	-0.010	-0.005	56.442	0.000	0.000	0.000	0.000	0.000	0.000
394	A	1257	ASP	-1	-0.809	-0.851	55.308	0.010	0.010	0.000	0.000	0.000	0.000
395	A	1258	TRP	0	0.026	0.021	58.952	0.001	0.001	0.000	0.000	0.000	0.000
396	A	1259	TYR	0	0.002	-0.005	59.679	0.000	0.000	0.000	0.000	0.000	0.000
397	A	1260	ARG	1	0.889	0.940	52.577	-0.012	-0.012	0.000	0.000	0.000	0.000
398	A	1261	HIS	0	-0.014	-0.021	53.764	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	1262	ASN	0	-0.028	-0.031	49.154	0.002	0.002	0.000	0.000	0.000	0.000
400	A	1263	TYR	0	-0.039	-0.039	47.471	0.000	0.000	0.000	0.000	0.000	0.000
401	A	1264	LEU	0	-0.011	0.014	40.542	0.000	0.000	0.000	0.000	0.000	0.000
402	A	1265	VAL	0	0.002	-0.011	42.777	0.001	0.001	0.000	0.000	0.000	0.000
403	A	1266	PRO	0	0.021	0.018	38.350	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	1267	THR	0	-0.035	-0.028	38.196	0.000	0.000	0.000	0.000	0.000	0.000
405	A	1268	VAL	0	0.021	0.011	36.022	0.002	0.002	0.000	0.000	0.000	0.000
406	A	1269	LYS	1	0.829	0.916	35.866	-0.024	-0.024	0.000	0.000	0.000	0.000
407	A	1270	GLN	0	0.032	0.007	35.917	0.006	0.006	0.000	0.000	0.000	0.000
408	A	1271	GLY	0	0.055	0.042	37.692	-0.003	-0.003	0.000	0.000	0.000	0.000
409	A	1272	ASN	0	-0.010	-0.019	33.755	0.006	0.006	0.000	0.000	0.000	0.000
410	A	1273	TYR	0	-0.006	-0.008	29.554	-0.003	-0.003	0.000	0.000	0.000	0.000
411	A	1274	ALA	0	0.050	0.023	29.647	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	1275	SER	0	-0.051	-0.018	29.942	-0.003	-0.003	0.000	0.000	0.000	0.000
413	A	1276	LEU	0	-0.011	-0.017	31.852	-0.004	-0.004	0.000	0.000	0.000	0.000
414	A	1277	LEU	0	-0.021	0.001	25.995	0.000	0.000	0.000	0.000	0.000	0.000
415	A	1278	GLU	-1	-0.897	-0.952	24.526	0.013	0.013	0.000	0.000	0.000	0.000
416	A	1279	SER	0	-0.052	-0.028	27.281	-0.009	-0.009	0.000	0.000	0.000	0.000
417	A	1280	THR	0	0.023	-0.014	27.593	0.004	0.004	0.000	0.000	0.000	0.000
418	A	1281	SER	0	0.054	0.058	29.603	0.004	0.004	0.000	0.000	0.000	0.000
419	A	1282	THR	0	-0.092	-0.050	29.136	0.006	0.006	0.000	0.000	0.000	0.000
420	A	1283	HIS	0	0.036	0.033	25.094	0.004	0.004	0.000	0.000	0.000	0.000
421	A	1284	TRP	0	-0.034	-0.017	28.496	-0.006	-0.006	0.000	0.000	0.000	0.000
422	A	1285	GLY	0	0.046	0.024	28.233	0.005	0.005	0.000	0.000	0.000	0.000
423	A	1286	PHE	0	-0.006	-0.018	28.311	0.000	0.000	0.000	0.000	0.000	0.000
424	A	1287	VAL	0	0.043	0.017	29.923	0.003	0.003	0.000	0.000	0.000	0.000
425	A	1288	PRO	0	-0.047	-0.008	30.441	0.001	0.001	0.000	0.000	0.000	0.000
426	A	1289	VAL	0	-0.030	-0.015	33.228	-0.004	-0.004	0.000	0.000	0.000	0.000
427	A	1290	SER	0	-0.005	-0.011	36.678	0.003	0.003	0.000	0.000	0.000	0.000
428	A	1291	GLU	-1	-0.905	-0.929	38.050	0.032	0.032	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:864:SER)