FMO DATABASE

FMODB ID: 37QRL

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	OptH
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	-8024758.344564
FMO2-HF: Nuclear repulsion	7850541.308173
FMO2-HF: Total energy	-174217.036391
FMO2-MP2: Total energy	-174726.807312

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.
-9.324	-3.626	0.691	-2.682	-3.708	0.018

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 : -0.027 / q_NPA : -0.037

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	-0.040	0.001	2.591	-7.416	-3.018	0.490	-2.216	-2.673	0.016
4	A	867	ASN	0	0.091	0.031	4.433	-0.843	-0.501	0.001	-0.051	-0.291	0.000
5	A	868	ILE	0	-0.055	-0.009	5.292	0.095	0.095	0.000	0.000	0.000	0.000
6	A	869	ASN	0	-0.003	-0.040	7.235	-0.212	-0.212	0.000	0.000	0.000	0.000
7	A	870	ASP	-1	-0.866	-0.901	8.932	0.037	0.037	0.000	0.000	0.000	0.000
8	A	871	SER	0	-0.061	-0.022	10.929	-0.061	-0.061	0.000	0.000	0.000	0.000
9	A	872	LYS	1	0.869	0.946	11.422	-0.882	-0.882	0.000	0.000	0.000	0.000
10	A	873	ILE	0	0.012	-0.005	14.145	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	874	LEU	0	-0.033	-0.010	17.233	-0.021	-0.021	0.000	0.000	0.000	0.000
12	A	875	SER	0	-0.030	-0.025	15.068	0.085	0.085	0.000	0.000	0.000	0.000
13	A	876	LEU	0	0.018	0.035	17.023	0.002	0.002	0.000	0.000	0.000	0.000
14	A	877	GLN	0	-0.073	-0.066	14.337	0.031	0.031	0.000	0.000	0.000	0.000
15	A	878	ASN	0	0.050	0.046	19.579	-0.044	-0.044	0.000	0.000	0.000	0.000
16	A	879	ARG	1	0.894	0.937	15.309	-0.528	-0.528	0.000	0.000	0.000	0.000
17	A	880	LYS	1	0.904	0.940	21.836	-0.345	-0.345	0.000	0.000	0.000	0.000
18	A	881	ASN	0	0.020	0.006	24.804	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	882	THR	0	0.067	0.046	25.339	-0.025	-0.025	0.000	0.000	0.000	0.000
20	A	883	LEU	0	0.005	0.018	23.862	0.038	0.038	0.000	0.000	0.000	0.000
21	A	884	VAL	0	0.010	-0.005	20.700	-0.018	-0.018	0.000	0.000	0.000	0.000
22	A	885	ASP	-1	-0.686	-0.839	19.573	0.357	0.357	0.000	0.000	0.000	0.000
23	A	886	THR	0	-0.094	-0.063	16.050	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	887	SER	0	-0.058	-0.039	15.496	0.041	0.041	0.000	0.000	0.000	0.000
25	A	888	GLY	0	0.005	0.013	16.116	0.001	0.001	0.000	0.000	0.000	0.000
26	A	889	TYR	0	-0.024	-0.020	16.980	-0.056	-0.056	0.000	0.000	0.000	0.000
27	A	890	ASN	0	-0.095	-0.037	21.054	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	891	ALA	0	0.013	0.001	22.903	-0.020	-0.020	0.000	0.000	0.000	0.000
29	A	892	GLU	-1	-0.952	-0.971	24.908	0.137	0.137	0.000	0.000	0.000	0.000
30	A	893	VAL	0	-0.038	-0.028	24.381	0.005	0.005	0.000	0.000	0.000	0.000
31	A	894	SER	0	-0.033	-0.007	27.714	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	895	GLU	-1	-0.934	-0.980	29.854	0.204	0.204	0.000	0.000	0.000	0.000
33	A	896	GLU	-1	-0.948	-0.971	32.304	0.106	0.106	0.000	0.000	0.000	0.000
34	A	897	GLY	0	0.032	0.013	35.127	0.005	0.005	0.000	0.000	0.000	0.000
35	A	898	ASP	-1	-0.948	-0.983	35.675	0.152	0.152	0.000	0.000	0.000	0.000
36	A	899	VAL	0	-0.011	-0.003	29.635	0.009	0.009	0.000	0.000	0.000	0.000
37	A	900	GLN	0	-0.076	-0.035	31.155	0.007	0.007	0.000	0.000	0.000	0.000
38	A	901	LEU	0	0.034	0.017	26.252	0.019	0.019	0.000	0.000	0.000	0.000
39	A	902	ASN	0	-0.045	-0.016	24.851	-0.024	-0.024	0.000	0.000	0.000	0.000
40	A	903	PRO	0	0.016	-0.001	24.961	0.024	0.024	0.000	0.000	0.000	0.000
41	A	904	ILE	0	-0.085	-0.045	23.726	0.013	0.013	0.000	0.000	0.000	0.000
42	A	905	PHE	0	0.010	0.035	15.554	0.003	0.003	0.000	0.000	0.000	0.000
43	A	906	PRO	0	-0.009	-0.037	18.931	-0.026	-0.026	0.000	0.000	0.000	0.000
44	A	907	PHE	0	-0.080	-0.046	18.375	0.040	0.040	0.000	0.000	0.000	0.000
45	A	908	ASP	-1	-0.838	-0.917	21.903	0.306	0.306	0.000	0.000	0.000	0.000
46	A	909	PHE	0	0.050	0.026	23.280	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	910	LYS	1	0.906	0.946	26.201	-0.169	-0.169	0.000	0.000	0.000	0.000
48	A	911	LEU	0	0.015	0.022	29.185	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	912	GLY	0	0.064	0.025	31.776	0.003	0.003	0.000	0.000	0.000	0.000
50	A	913	SER	0	0.014	-0.004	35.111	0.000	0.000	0.000	0.000	0.000	0.000
51	A	914	SER	0	-0.007	-0.009	37.325	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	915	GLY	0	0.034	0.021	40.277	0.003	0.003	0.000	0.000	0.000	0.000
53	A	916	GLU	-1	-0.968	-0.994	41.541	0.083	0.083	0.000	0.000	0.000	0.000
54	A	917	ASP	-1	-0.953	-0.963	40.798	0.111	0.111	0.000	0.000	0.000	0.000
55	A	918	ARG	1	0.906	0.978	36.540	-0.104	-0.104	0.000	0.000	0.000	0.000
56	A	919	GLY	0	0.013	0.010	33.936	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	920	LYS	1	0.923	0.964	32.673	-0.115	-0.115	0.000	0.000	0.000	0.000
58	A	921	VAL	0	-0.003	-0.001	26.606	0.003	0.003	0.000	0.000	0.000	0.000
59	A	922	ILE	0	-0.013	-0.006	29.453	0.001	0.001	0.000	0.000	0.000	0.000
60	A	923	VAL	0	0.002	-0.002	24.001	0.008	0.008	0.000	0.000	0.000	0.000
61	A	924	THR	0	0.002	-0.003	27.376	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	925	GLN	0	0.014	-0.011	22.536	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	926	ASN	0	0.041	0.006	25.183	-0.022	-0.022	0.000	0.000	0.000	0.000
64	A	927	GLU	-1	-0.869	-0.960	26.454	0.072	0.072	0.000	0.000	0.000	0.000
65	A	928	ASN	0	0.005	0.001	26.810	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	929	ILE	0	-0.011	0.004	21.339	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	930	VAL	0	0.002	0.047	23.116	0.002	0.002	0.000	0.000	0.000	0.000
68	A	931	TYR	0	-0.026	-0.006	25.082	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	932	ASN	0	-0.017	-0.019	23.919	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	933	SER	0	-0.038	-0.048	20.687	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	934	MET	0	-0.030	-0.023	22.279	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	935	TYR	0	-0.014	0.007	24.045	0.000	0.000	0.000	0.000	0.000	0.000
73	A	936	GLU	-1	-0.928	-0.944	22.862	-0.038	-0.038	0.000	0.000	0.000	0.000
74	A	937	SER	0	-0.018	-0.032	18.830	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	938	PHE	0	-0.042	0.005	18.372	0.005	0.005	0.000	0.000	0.000	0.000
76	A	939	SER	0	-0.007	-0.040	15.277	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	940	ILE	0	-0.005	0.019	17.345	0.025	0.025	0.000	0.000	0.000	0.000
78	A	941	SER	0	0.016	-0.002	14.673	0.016	0.016	0.000	0.000	0.000	0.000
79	A	942	PHE	0	0.007	0.009	16.922	0.012	0.012	0.000	0.000	0.000	0.000
80	A	943	TRP	0	-0.032	0.012	14.274	-0.045	-0.045	0.000	0.000	0.000	0.000
81	A	944	ILE	0	0.051	0.012	19.259	-0.020	-0.020	0.000	0.000	0.000	0.000
82	A	945	ARG	1	0.875	0.947	23.017	-0.221	-0.221	0.000	0.000	0.000	0.000
83	A	946	ILE	0	0.053	0.034	25.850	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	947	ASN	0	-0.068	-0.003	29.492	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	948	LYS	1	0.918	0.969	32.563	-0.115	-0.115	0.000	0.000	0.000	0.000
86	A	949	TRP	0	0.036	-0.007	27.662	0.000	0.000	0.000	0.000	0.000	0.000
87	A	950	VAL	0	0.037	0.004	33.642	0.001	0.001	0.000	0.000	0.000	0.000
88	A	951	SER	0	0.024	0.004	36.456	0.001	0.001	0.000	0.000	0.000	0.000
89	A	952	ASN	0	0.000	0.003	37.476	0.002	0.002	0.000	0.000	0.000	0.000
90	A	953	LEU	0	-0.022	0.007	34.354	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	954	PRO	0	0.039	0.018	38.355	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	955	GLY	0	0.032	0.016	37.021	0.006	0.006	0.000	0.000	0.000	0.000
93	A	956	TYR	0	0.013	-0.001	34.476	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	957	THR	0	0.029	0.023	32.450	0.004	0.004	0.000	0.000	0.000	0.000
95	A	958	ILE	0	-0.066	-0.037	27.686	0.002	0.002	0.000	0.000	0.000	0.000
96	A	959	ILE	0	-0.010	-0.010	24.373	0.010	0.010	0.000	0.000	0.000	0.000
97	A	960	ASP	-1	-0.821	-0.911	28.386	0.109	0.109	0.000	0.000	0.000	0.000
98	A	961	SER	0	-0.013	-0.007	27.843	0.004	0.004	0.000	0.000	0.000	0.000
99	A	962	VAL	0	-0.006	0.008	29.938	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	963	LYS	1	0.942	0.962	33.246	-0.078	-0.078	0.000	0.000	0.000	0.000
101	A	964	ASN	0	-0.054	-0.033	35.745	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	965	ASN	0	0.025	0.000	38.108	0.001	0.001	0.000	0.000	0.000	0.000
103	A	966	SER	0	0.047	0.038	34.413	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	967	GLY	0	0.048	0.035	30.811	0.005	0.005	0.000	0.000	0.000	0.000
105	A	968	TRP	0	-0.020	-0.010	24.537	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	969	SER	0	-0.016	-0.027	29.036	0.007	0.007	0.000	0.000	0.000	0.000
107	A	970	ILE	0	0.014	0.009	24.136	0.003	0.003	0.000	0.000	0.000	0.000
108	A	971	GLY	0	0.057	0.029	28.609	0.000	0.000	0.000	0.000	0.000	0.000
109	A	972	ILE	0	-0.045	-0.021	29.914	0.008	0.008	0.000	0.000	0.000	0.000
110	A	973	ILE	0	0.052	0.021	32.295	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	974	SER	0	-0.012	0.013	34.630	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	975	ASN	0	-0.040	-0.027	33.007	0.003	0.003	0.000	0.000	0.000	0.000
113	A	976	PHE	0	0.003	-0.009	30.920	0.006	0.006	0.000	0.000	0.000	0.000
114	A	977	LEU	0	-0.042	-0.012	25.011	0.005	0.005	0.000	0.000	0.000	0.000
115	A	978	VAL	0	-0.004	-0.022	28.039	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	979	PHE	0	-0.002	0.005	24.776	0.010	0.010	0.000	0.000	0.000	0.000
117	A	980	THR	0	0.022	-0.009	27.328	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	981	LEU	0	-0.010	-0.002	26.401	0.006	0.006	0.000	0.000	0.000	0.000
119	A	982	LYS	1	0.929	0.971	29.930	-0.075	-0.075	0.000	0.000	0.000	0.000
120	A	983	GLN	0	0.009	0.029	33.449	0.001	0.001	0.000	0.000	0.000	0.000
121	A	984	ASN	0	0.031	-0.009	34.860	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	985	GLU	-1	-0.969	-0.991	38.217	0.049	0.049	0.000	0.000	0.000	0.000
123	A	986	ASP	-1	-0.904	-0.930	40.961	0.041	0.041	0.000	0.000	0.000	0.000
124	A	987	SER	0	-0.104	-0.071	37.169	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	988	GLU	-1	-0.860	-0.933	34.229	0.075	0.075	0.000	0.000	0.000	0.000
126	A	989	GLN	0	-0.023	-0.020	30.132	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	990	SER	0	0.014	0.007	29.870	0.009	0.009	0.000	0.000	0.000	0.000
128	A	991	ILE	0	-0.017	0.003	23.941	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	992	ASN	0	-0.048	-0.032	27.528	0.012	0.012	0.000	0.000	0.000	0.000
130	A	993	PHE	0	0.038	0.026	24.767	0.003	0.003	0.000	0.000	0.000	0.000
131	A	994	SER	0	0.030	0.018	26.867	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	995	TYR	0	-0.055	-0.023	28.901	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	996	ASP	-1	-0.813	-0.902	29.816	0.096	0.096	0.000	0.000	0.000	0.000
134	A	997	ILE	0	0.050	0.017	31.975	0.005	0.005	0.000	0.000	0.000	0.000
135	A	998	SER	0	-0.093	-0.037	35.275	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	999	ASN	0	-0.012	-0.008	31.449	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	1000	ASN	0	-0.104	-0.083	30.455	0.019	0.019	0.000	0.000	0.000	0.000
138	A	1001	ALA	0	0.049	0.041	34.064	0.000	0.000	0.000	0.000	0.000	0.000
139	A	1002	PRO	0	-0.032	-0.021	35.463	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	1003	GLY	0	0.044	0.041	34.580	0.002	0.002	0.000	0.000	0.000	0.000
141	A	1004	TYR	0	-0.002	0.004	24.534	0.003	0.003	0.000	0.000	0.000	0.000
142	A	1005	ASN	0	-0.008	-0.017	29.594	0.009	0.009	0.000	0.000	0.000	0.000
143	A	1006	LYS	1	0.845	0.935	25.223	-0.192	-0.192	0.000	0.000	0.000	0.000
144	A	1007	TRP	0	-0.019	-0.010	21.326	0.003	0.003	0.000	0.000	0.000	0.000
145	A	1008	PHE	0	-0.035	-0.001	20.794	0.001	0.001	0.000	0.000	0.000	0.000
146	A	1009	PHE	0	0.052	0.018	13.192	0.013	0.013	0.000	0.000	0.000	0.000
147	A	1010	VAL	0	0.055	0.038	18.310	-0.023	-0.023	0.000	0.000	0.000	0.000
148	A	1011	THR	0	-0.050	-0.044	14.346	0.071	0.071	0.000	0.000	0.000	0.000
149	A	1012	VAL	0	0.021	0.023	17.485	-0.028	-0.028	0.000	0.000	0.000	0.000
150	A	1013	THR	0	-0.045	-0.016	15.644	0.020	0.020	0.000	0.000	0.000	0.000
151	A	1014	ASN	0	0.084	0.021	18.872	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	1015	ASN	0	0.030	0.027	20.649	0.001	0.001	0.000	0.000	0.000	0.000
153	A	1016	MET	0	0.035	0.032	22.583	0.000	0.000	0.000	0.000	0.000	0.000
154	A	1017	MET	0	-0.016	-0.003	25.053	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	1018	GLY	0	-0.057	-0.033	23.701	-0.012	-0.012	0.000	0.000	0.000	0.000
156	A	1019	ASN	0	-0.038	-0.025	22.521	0.010	0.010	0.000	0.000	0.000	0.000
157	A	1020	MET	0	0.052	0.055	22.648	0.004	0.004	0.000	0.000	0.000	0.000
158	A	1021	LYS	1	0.924	0.951	18.190	-0.016	-0.016	0.000	0.000	0.000	0.000
159	A	1022	ILE	0	0.035	0.025	20.633	0.019	0.019	0.000	0.000	0.000	0.000
160	A	1023	TYR	0	-0.010	-0.023	15.981	-0.020	-0.020	0.000	0.000	0.000	0.000
161	A	1024	ILE	0	0.025	0.014	18.941	0.020	0.020	0.000	0.000	0.000	0.000
162	A	1025	ASN	0	-0.069	-0.052	16.807	0.023	0.023	0.000	0.000	0.000	0.000
163	A	1026	GLY	0	0.029	0.026	14.251	0.014	0.014	0.000	0.000	0.000	0.000
164	A	1027	LYS	1	0.901	0.955	14.898	-0.271	-0.271	0.000	0.000	0.000	0.000
165	A	1028	LEU	0	-0.015	-0.005	17.853	0.004	0.004	0.000	0.000	0.000	0.000
166	A	1029	ILE	0	-0.070	-0.029	19.588	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	1030	ASP	-1	-0.795	-0.905	22.954	0.072	0.072	0.000	0.000	0.000	0.000
168	A	1031	THR	0	-0.043	-0.036	22.947	0.004	0.004	0.000	0.000	0.000	0.000
169	A	1032	ILE	0	-0.015	0.013	24.754	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	1033	LYS	1	0.867	0.928	26.510	0.003	0.003	0.000	0.000	0.000	0.000
171	A	1034	VAL	0	-0.015	0.004	25.713	0.006	0.006	0.000	0.000	0.000	0.000
172	A	1035	LYS	1	0.879	0.954	28.680	-0.049	-0.049	0.000	0.000	0.000	0.000
173	A	1036	GLU	-1	-0.888	-0.952	31.584	0.002	0.002	0.000	0.000	0.000	0.000
174	A	1037	LEU	0	-0.028	-0.019	29.798	0.005	0.005	0.000	0.000	0.000	0.000
175	A	1038	THR	0	0.022	-0.004	33.581	0.003	0.003	0.000	0.000	0.000	0.000
176	A	1039	GLY	0	0.002	-0.001	35.196	0.002	0.002	0.000	0.000	0.000	0.000
177	A	1040	ILE	0	-0.049	0.003	30.093	0.003	0.003	0.000	0.000	0.000	0.000
178	A	1041	ASN	0	-0.011	-0.018	32.779	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	1042	PHE	0	-0.018	-0.023	27.487	0.008	0.008	0.000	0.000	0.000	0.000
180	A	1043	SER	0	-0.005	0.007	30.089	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	1044	LYS	1	0.962	0.990	28.090	-0.090	-0.090	0.000	0.000	0.000	0.000
182	A	1045	THR	0	-0.026	-0.009	28.313	0.007	0.007	0.000	0.000	0.000	0.000
183	A	1046	ILE	0	-0.016	0.000	24.040	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	1047	THR	0	0.003	-0.007	28.145	0.005	0.005	0.000	0.000	0.000	0.000
185	A	1048	PHE	0	-0.038	-0.018	23.321	0.003	0.003	0.000	0.000	0.000	0.000
186	A	1049	GLU	-1	-0.815	-0.928	29.243	0.119	0.119	0.000	0.000	0.000	0.000
187	A	1050	ILE	0	-0.063	-0.011	32.038	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	1051	ASN	0	0.009	-0.007	34.097	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	1052	LYS	1	0.927	0.963	36.945	-0.086	-0.086	0.000	0.000	0.000	0.000
190	A	1053	ILE	0	0.000	0.002	36.620	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	1054	PRO	0	-0.012	-0.015	40.543	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	1055	ASP	-1	-0.915	-0.958	43.740	0.066	0.066	0.000	0.000	0.000	0.000
193	A	1056	THR	0	-0.015	0.005	41.799	0.001	0.001	0.000	0.000	0.000	0.000
194	A	1057	GLY	0	-0.007	-0.016	44.097	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	1058	LEU	0	-0.030	-0.013	46.789	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	1059	ILE	0	0.040	0.019	47.760	0.003	0.003	0.000	0.000	0.000	0.000
197	A	1060	THR	0	-0.026	-0.013	48.241	0.002	0.002	0.000	0.000	0.000	0.000
198	A	1061	SER	0	-0.094	-0.046	46.281	0.001	0.001	0.000	0.000	0.000	0.000
199	A	1062	ASP	-1	-0.859	-0.928	45.408	0.086	0.086	0.000	0.000	0.000	0.000
200	A	1063	SER	0	-0.101	-0.068	42.489	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	1064	ASP	-1	-0.890	-0.923	40.852	0.097	0.097	0.000	0.000	0.000	0.000
202	A	1065	ASN	0	-0.019	-0.010	36.762	0.002	0.002	0.000	0.000	0.000	0.000
203	A	1066	ILE	0	-0.066	-0.021	33.542	0.002	0.002	0.000	0.000	0.000	0.000
204	A	1067	ASN	0	-0.029	-0.030	31.792	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	1068	MET	0	0.012	0.013	27.366	0.004	0.004	0.000	0.000	0.000	0.000
206	A	1069	TRP	0	-0.074	-0.040	25.371	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	1070	ILE	0	0.042	0.015	22.015	0.012	0.012	0.000	0.000	0.000	0.000
208	A	1071	ARG	1	0.848	0.910	14.766	-0.653	-0.653	0.000	0.000	0.000	0.000
209	A	1072	ASP	-1	-0.828	-0.907	14.910	0.722	0.722	0.000	0.000	0.000	0.000
210	A	1073	PHE	0	0.057	0.039	16.641	0.019	0.019	0.000	0.000	0.000	0.000
211	A	1074	TYR	0	-0.101	-0.060	11.521	0.081	0.081	0.000	0.000	0.000	0.000
212	A	1075	ILE	0	0.048	0.024	16.506	-0.033	-0.033	0.000	0.000	0.000	0.000
213	A	1076	PHE	0	-0.045	-0.029	10.679	0.051	0.051	0.000	0.000	0.000	0.000
214	A	1077	ALA	0	0.023	0.008	15.673	-0.022	-0.022	0.000	0.000	0.000	0.000
215	A	1078	LYS	1	0.998	0.993	9.642	0.250	0.250	0.000	0.000	0.000	0.000
216	A	1079	GLU	-1	-0.885	-0.917	15.806	0.024	0.024	0.000	0.000	0.000	0.000
217	A	1080	LEU	0	-0.055	-0.021	10.160	-0.059	-0.059	0.000	0.000	0.000	0.000
218	A	1081	ASP	-1	-0.788	-0.893	10.076	-0.258	-0.258	0.000	0.000	0.000	0.000
219	A	1082	GLY	0	0.040	-0.003	11.315	0.074	0.074	0.000	0.000	0.000	0.000
220	A	1083	LYS	1	0.935	0.973	5.603	1.365	1.365	0.000	0.000	0.000	0.000
221	A	1084	ASP	-1	-0.847	-0.936	6.312	-0.445	-0.445	0.000	0.000	0.000	0.000
222	A	1085	ILE	0	-0.015	0.005	7.600	0.408	0.408	0.000	0.000	0.000	0.000
223	A	1086	ASN	0	-0.071	-0.061	9.867	0.201	0.201	0.000	0.000	0.000	0.000
224	A	1087	ILE	0	-0.043	-0.009	2.838	-0.743	0.215	0.200	-0.415	-0.744	0.002
225	A	1088	LEU	0	0.026	0.005	6.536	0.467	0.467	0.000	0.000	0.000	0.000
226	A	1089	PHE	0	-0.001	-0.001	8.500	0.013	0.013	0.000	0.000	0.000	0.000
227	A	1090	ASN	0	-0.045	-0.045	8.590	-0.223	-0.223	0.000	0.000	0.000	0.000
228	A	1091	SER	0	-0.088	-0.015	6.357	-0.069	-0.069	0.000	0.000	0.000	0.000
229	A	1092	LEU	0	-0.003	0.016	8.114	-0.167	-0.167	0.000	0.000	0.000	0.000
230	A	1093	GLN	0	-0.010	-0.013	11.557	-0.348	-0.348	0.000	0.000	0.000	0.000
231	A	1094	TYR	0	0.023	0.020	12.384	0.112	0.112	0.000	0.000	0.000	0.000
232	A	1095	THR	0	0.006	-0.013	13.150	-0.100	-0.100	0.000	0.000	0.000	0.000
233	A	1096	ASN	0	0.006	0.002	15.531	-0.073	-0.073	0.000	0.000	0.000	0.000
234	A	1097	VAL	0	-0.032	0.000	18.022	-0.055	-0.055	0.000	0.000	0.000	0.000
235	A	1098	VAL	0	0.031	0.014	20.108	0.023	0.023	0.000	0.000	0.000	0.000
236	A	1099	LYS	1	0.855	0.948	17.808	-0.468	-0.468	0.000	0.000	0.000	0.000
237	A	1100	ASP	-1	-0.805	-0.915	23.697	0.216	0.216	0.000	0.000	0.000	0.000
238	A	1101	TYR	0	-0.003	-0.015	26.042	0.016	0.016	0.000	0.000	0.000	0.000
239	A	1102	TRP	0	-0.051	-0.035	27.343	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	1103	GLY	0	0.062	0.016	23.301	0.011	0.011	0.000	0.000	0.000	0.000
241	A	1104	ASN	0	-0.048	-0.014	22.285	0.053	0.053	0.000	0.000	0.000	0.000
242	A	1105	ASP	-1	-0.838	-0.918	21.399	0.381	0.381	0.000	0.000	0.000	0.000
243	A	1106	LEU	0	-0.005	0.004	23.927	-0.025	-0.025	0.000	0.000	0.000	0.000
244	A	1107	ARG	1	0.880	0.931	26.189	-0.235	-0.235	0.000	0.000	0.000	0.000
245	A	1108	TYR	0	-0.035	-0.054	27.869	-0.016	-0.016	0.000	0.000	0.000	0.000
246	A	1109	ASN	0	-0.074	-0.047	31.761	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	1110	LYS	1	0.990	1.006	31.379	-0.172	-0.172	0.000	0.000	0.000	0.000
248	A	1111	GLU	-1	-0.919	-0.960	34.997	0.109	0.109	0.000	0.000	0.000	0.000
249	A	1112	TYR	0	0.030	-0.003	29.603	0.009	0.009	0.000	0.000	0.000	0.000
250	A	1113	TYR	0	0.027	0.014	35.527	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	1114	MET	0	-0.032	0.001	33.847	0.007	0.007	0.000	0.000	0.000	0.000
252	A	1115	VAL	0	-0.011	-0.014	33.016	-0.010	-0.010	0.000	0.000	0.000	0.000
253	A	1116	ASN	0	0.037	0.008	33.397	0.006	0.006	0.000	0.000	0.000	0.000
254	A	1117	ILE	0	-0.005	-0.009	28.929	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	1118	ASP	-1	-0.790	-0.869	32.363	0.093	0.093	0.000	0.000	0.000	0.000
256	A	1119	TYR	0	-0.078	-0.048	35.027	-0.009	-0.009	0.000	0.000	0.000	0.000
257	A	1120	LEU	0	0.062	0.027	32.355	0.001	0.001	0.000	0.000	0.000	0.000
258	A	1121	ASN	0	0.001	0.006	36.702	0.003	0.003	0.000	0.000	0.000	0.000
259	A	1122	ARG	1	0.918	0.958	39.710	-0.075	-0.075	0.000	0.000	0.000	0.000
260	A	1123	TYR	0	-0.020	0.007	39.930	0.006	0.006	0.000	0.000	0.000	0.000
261	A	1124	MET	0	0.023	0.013	38.218	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	1125	TYR	0	0.026	-0.001	42.416	0.000	0.000	0.000	0.000	0.000	0.000
263	A	1126	ALA	0	0.006	-0.008	45.600	0.001	0.001	0.000	0.000	0.000	0.000
264	A	1127	ASN	0	0.012	0.004	48.104	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	1128	SER	0	0.070	0.035	51.387	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	1129	ARG	1	0.918	0.965	49.615	-0.054	-0.054	0.000	0.000	0.000	0.000
267	A	1130	GLN	0	0.002	0.005	45.036	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	1131	ILE	0	0.013	0.011	42.009	0.000	0.000	0.000	0.000	0.000	0.000
269	A	1132	VAL	0	0.001	0.003	45.318	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	1133	PHE	0	0.011	0.001	38.894	0.004	0.004	0.000	0.000	0.000	0.000
271	A	1134	ASN	0	-0.016	-0.003	44.048	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	1135	THR	0	-0.035	-0.026	44.454	0.004	0.004	0.000	0.000	0.000	0.000
273	A	1136	ARG	1	0.873	0.955	38.620	-0.103	-0.103	0.000	0.000	0.000	0.000
274	A	1137	ARG	1	0.912	0.945	44.889	-0.064	-0.064	0.000	0.000	0.000	0.000
275	A	1138	ASN	0	-0.022	-0.020	44.484	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	1139	ASN	0	0.007	-0.011	41.238	0.003	0.003	0.000	0.000	0.000	0.000
277	A	1140	ASN	0	0.004	0.009	40.389	0.005	0.005	0.000	0.000	0.000	0.000
278	A	1141	ASP	-1	-0.898	-0.950	39.478	0.105	0.105	0.000	0.000	0.000	0.000
279	A	1142	PHE	0	-0.029	-0.020	34.338	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	1143	ASN	0	0.029	0.013	39.146	0.001	0.001	0.000	0.000	0.000	0.000
281	A	1144	GLU	-1	-0.763	-0.861	42.220	0.075	0.075	0.000	0.000	0.000	0.000
282	A	1145	GLY	0	-0.012	-0.016	42.742	0.003	0.003	0.000	0.000	0.000	0.000
283	A	1146	TYR	0	-0.027	-0.026	43.711	0.001	0.001	0.000	0.000	0.000	0.000
284	A	1147	LYS	1	0.960	0.988	39.419	-0.097	-0.097	0.000	0.000	0.000	0.000
285	A	1148	ILE	0	-0.036	-0.018	34.547	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	1149	ILE	0	0.017	0.014	36.331	0.007	0.007	0.000	0.000	0.000	0.000
287	A	1150	ILE	0	0.022	0.016	30.858	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	1151	LYS	1	0.883	0.941	34.296	-0.108	-0.108	0.000	0.000	0.000	0.000
289	A	1152	ARG	1	0.935	0.978	29.414	-0.163	-0.163	0.000	0.000	0.000	0.000
290	A	1153	ILE	0	-0.037	-0.004	32.683	-0.007	-0.007	0.000	0.000	0.000	0.000
291	A	1154	ARG	1	0.909	0.944	27.161	-0.128	-0.128	0.000	0.000	0.000	0.000
292	A	1155	GLY	0	0.060	0.022	26.877	0.007	0.007	0.000	0.000	0.000	0.000
293	A	1156	ASN	0	-0.027	-0.010	22.204	-0.026	-0.026	0.000	0.000	0.000	0.000
294	A	1157	THR	0	0.023	-0.001	25.974	0.002	0.002	0.000	0.000	0.000	0.000
295	A	1158	ASN	0	-0.008	0.006	23.909	-0.021	-0.021	0.000	0.000	0.000	0.000
296	A	1159	ASP	-1	-0.753	-0.834	23.895	0.285	0.285	0.000	0.000	0.000	0.000
297	A	1160	THR	0	0.007	-0.007	27.450	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	1161	ARG	1	0.800	0.901	22.279	-0.337	-0.337	0.000	0.000	0.000	0.000
299	A	1162	VAL	0	0.006	0.009	25.793	-0.009	-0.009	0.000	0.000	0.000	0.000
300	A	1163	ARG	1	0.791	0.868	20.349	-0.282	-0.282	0.000	0.000	0.000	0.000
301	A	1164	GLY	0	0.058	0.029	21.559	-0.026	-0.026	0.000	0.000	0.000	0.000
302	A	1165	GLY	0	-0.012	0.000	22.628	0.004	0.004	0.000	0.000	0.000	0.000
303	A	1166	ASP	-1	-0.807	-0.893	24.705	0.191	0.191	0.000	0.000	0.000	0.000
304	A	1167	ILE	0	-0.028	-0.005	27.238	-0.006	-0.006	0.000	0.000	0.000	0.000
305	A	1168	LEU	0	-0.013	-0.014	29.529	0.004	0.004	0.000	0.000	0.000	0.000
306	A	1169	TYR	0	0.041	0.023	33.202	-0.007	-0.007	0.000	0.000	0.000	0.000
307	A	1170	PHE	0	0.007	0.000	32.583	0.007	0.007	0.000	0.000	0.000	0.000
308	A	1171	ASP	-1	-0.797	-0.909	37.647	0.086	0.086	0.000	0.000	0.000	0.000
309	A	1172	MET	0	-0.002	-0.007	40.092	0.003	0.003	0.000	0.000	0.000	0.000
310	A	1173	THR	0	0.003	0.005	42.706	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	1174	ILE	0	-0.026	-0.015	45.534	0.001	0.001	0.000	0.000	0.000	0.000
312	A	1175	ASN	0	0.007	-0.002	48.684	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	1176	ASN	0	0.003	-0.004	49.597	0.001	0.001	0.000	0.000	0.000	0.000
314	A	1177	LYS	1	0.934	0.991	50.110	-0.058	-0.058	0.000	0.000	0.000	0.000
315	A	1178	ALA	0	0.024	0.019	44.957	0.002	0.002	0.000	0.000	0.000	0.000
316	A	1179	TYR	0	-0.048	-0.029	45.426	-0.005	-0.005	0.000	0.000	0.000	0.000
317	A	1180	ASN	0	0.006	0.005	42.067	0.000	0.000	0.000	0.000	0.000	0.000
318	A	1181	LEU	0	0.025	-0.003	38.401	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	1182	PHE	0	-0.057	-0.031	41.223	0.000	0.000	0.000	0.000	0.000	0.000
320	A	1183	MET	0	0.012	0.025	40.316	0.001	0.001	0.000	0.000	0.000	0.000
321	A	1184	LYS	1	0.881	0.941	42.314	-0.055	-0.055	0.000	0.000	0.000	0.000
322	A	1185	ASN	0	-0.004	-0.017	45.225	0.001	0.001	0.000	0.000	0.000	0.000
323	A	1186	GLU	-1	-0.947	-0.967	47.494	0.041	0.041	0.000	0.000	0.000	0.000
324	A	1187	THR	0	0.030	0.010	48.223	0.002	0.002	0.000	0.000	0.000	0.000
325	A	1188	MET	0	-0.001	0.021	44.579	0.001	0.001	0.000	0.000	0.000	0.000
326	A	1189	TYR	0	-0.011	-0.012	48.822	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	1190	ALA	0	0.040	0.010	47.279	0.003	0.003	0.000	0.000	0.000	0.000
328	A	1191	ASP	-1	-0.810	-0.876	49.378	0.034	0.034	0.000	0.000	0.000	0.000
329	A	1192	ASN	0	-0.022	-0.011	48.246	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	1193	HIS	0	0.014	0.011	43.085	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	1194	SER	0	0.061	0.035	45.400	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	1195	THR	0	-0.076	-0.068	45.027	0.002	0.002	0.000	0.000	0.000	0.000
333	A	1196	GLU	-1	-0.915	-0.949	44.191	0.027	0.027	0.000	0.000	0.000	0.000
334	A	1197	ASP	-1	-0.885	-0.945	40.853	0.037	0.037	0.000	0.000	0.000	0.000
335	A	1198	ILE	0	-0.058	-0.022	40.344	0.005	0.005	0.000	0.000	0.000	0.000
336	A	1199	TYR	0	0.004	0.008	41.557	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	1200	ALA	0	0.029	0.007	42.036	0.004	0.004	0.000	0.000	0.000	0.000
338	A	1201	ILE	0	0.006	0.009	37.894	0.000	0.000	0.000	0.000	0.000	0.000
339	A	1202	GLY	0	-0.020	-0.013	42.417	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	1203	LEU	0	-0.039	-0.018	44.044	0.003	0.003	0.000	0.000	0.000	0.000
341	A	1204	ARG	1	0.893	0.946	45.266	-0.063	-0.063	0.000	0.000	0.000	0.000
342	A	1205	GLU	-1	-0.941	-0.982	46.984	0.056	0.056	0.000	0.000	0.000	0.000
343	A	1206	GLN	0	-0.033	-0.007	43.331	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	1207	THR	0	-0.032	-0.020	46.427	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	1208	LYS	1	0.938	0.970	46.468	-0.050	-0.050	0.000	0.000	0.000	0.000
346	A	1209	ASP	-1	-0.894	-0.933	45.084	0.058	0.058	0.000	0.000	0.000	0.000
347	A	1210	ILE	0	0.015	-0.002	39.071	0.001	0.001	0.000	0.000	0.000	0.000
348	A	1211	ASN	0	0.000	-0.002	42.465	-0.005	-0.005	0.000	0.000	0.000	0.000
349	A	1212	ASP	-1	-0.807	-0.923	39.767	0.065	0.065	0.000	0.000	0.000	0.000
350	A	1213	ASN	0	0.017	0.017	39.858	0.006	0.006	0.000	0.000	0.000	0.000
351	A	1214	ILE	0	-0.004	-0.011	39.520	0.002	0.002	0.000	0.000	0.000	0.000
352	A	1215	ILE	0	-0.060	-0.007	34.958	0.007	0.007	0.000	0.000	0.000	0.000
353	A	1216	PHE	0	0.013	-0.004	32.911	-0.005	-0.005	0.000	0.000	0.000	0.000
354	A	1217	GLN	0	-0.015	-0.003	27.270	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	1218	ILE	0	-0.028	0.004	25.964	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	1219	GLN	0	0.057	0.014	22.428	0.029	0.029	0.000	0.000	0.000	0.000
357	A	1220	PRO	0	-0.002	0.008	19.631	-0.014	-0.014	0.000	0.000	0.000	0.000
358	A	1221	MET	0	-0.002	0.008	21.886	0.001	0.001	0.000	0.000	0.000	0.000
359	A	1222	ASN	0	0.009	-0.002	18.826	-0.042	-0.042	0.000	0.000	0.000	0.000
360	A	1223	ASN	0	0.020	0.016	20.643	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	1224	THR	0	0.006	-0.002	20.317	0.027	0.027	0.000	0.000	0.000	0.000
362	A	1225	TYR	0	0.056	0.034	21.382	0.009	0.009	0.000	0.000	0.000	0.000
363	A	1226	TYR	0	-0.069	-0.069	23.977	-0.016	-0.016	0.000	0.000	0.000	0.000
364	A	1227	TYR	0	-0.027	-0.001	20.062	0.028	0.028	0.000	0.000	0.000	0.000
365	A	1228	ALA	0	-0.008	-0.007	24.337	-0.022	-0.022	0.000	0.000	0.000	0.000
366	A	1229	SER	0	-0.044	-0.024	24.705	0.018	0.018	0.000	0.000	0.000	0.000
367	A	1230	GLN	0	-0.010	-0.013	25.674	-0.008	-0.008	0.000	0.000	0.000	0.000
368	A	1231	ILE	0	-0.003	-0.011	27.628	0.008	0.008	0.000	0.000	0.000	0.000
369	A	1232	PHE	0	0.039	0.024	26.438	-0.010	-0.010	0.000	0.000	0.000	0.000
370	A	1233	LYS	1	0.813	0.908	31.431	-0.071	-0.071	0.000	0.000	0.000	0.000
371	A	1234	SER	0	-0.005	-0.017	32.133	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	1235	ASN	0	0.066	0.042	34.200	0.003	0.003	0.000	0.000	0.000	0.000
373	A	1236	PHE	0	0.020	-0.010	34.593	0.007	0.007	0.000	0.000	0.000	0.000
374	A	1237	ASN	0	0.012	0.003	33.064	0.008	0.008	0.000	0.000	0.000	0.000
375	A	1238	GLY	0	0.008	0.005	30.417	0.005	0.005	0.000	0.000	0.000	0.000
376	A	1239	GLU	-1	-0.978	-0.976	30.060	0.048	0.048	0.000	0.000	0.000	0.000
377	A	1240	ASN	0	-0.057	-0.028	32.032	-0.006	-0.006	0.000	0.000	0.000	0.000
378	A	1241	ILE	0	-0.018	-0.001	29.100	0.004	0.004	0.000	0.000	0.000	0.000
379	A	1242	SER	0	0.027	0.003	32.491	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	1243	GLY	0	0.005	-0.015	34.057	-0.006	-0.006	0.000	0.000	0.000	0.000
381	A	1244	ILE	0	-0.008	0.027	29.321	0.007	0.007	0.000	0.000	0.000	0.000
382	A	1245	CYS	0	-0.044	-0.022	32.866	-0.008	-0.008	0.000	0.000	0.000	0.000
383	A	1246	SER	0	0.050	0.024	33.454	0.007	0.007	0.000	0.000	0.000	0.000
384	A	1247	ILE	0	-0.043	-0.019	35.843	0.000	0.000	0.000	0.000	0.000	0.000
385	A	1248	GLY	0	0.035	0.018	38.738	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	1249	THR	0	-0.034	-0.018	41.865	0.001	0.001	0.000	0.000	0.000	0.000
387	A	1250	TYR	0	0.014	0.017	42.611	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	1251	ARG	1	0.836	0.896	47.986	-0.035	-0.035	0.000	0.000	0.000	0.000
389	A	1252	PHE	0	-0.027	-0.014	47.092	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	1253	ARG	1	0.904	0.948	52.954	-0.033	-0.033	0.000	0.000	0.000	0.000
391	A	1254	LEU	0	-0.046	-0.023	50.401	0.001	0.001	0.000	0.000	0.000	0.000
392	A	1255	GLY	0	0.032	0.012	55.067	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	1256	GLY	0	-0.008	-0.004	57.284	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	1257	ASP	-1	-0.851	-0.881	56.190	0.040	0.040	0.000	0.000	0.000	0.000
395	A	1258	TRP	0	0.032	0.023	59.778	0.000	0.000	0.000	0.000	0.000	0.000
396	A	1259	TYR	0	0.002	-0.017	60.427	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	1260	ARG	1	0.894	0.946	53.554	-0.035	-0.035	0.000	0.000	0.000	0.000
398	A	1261	HIS	0	0.030	0.014	54.636	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	1262	ASN	0	-0.027	-0.018	49.971	0.001	0.001	0.000	0.000	0.000	0.000
400	A	1263	TYR	0	-0.046	-0.047	48.290	0.002	0.002	0.000	0.000	0.000	0.000
401	A	1264	LEU	0	-0.013	0.015	41.345	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	1265	VAL	0	-0.007	-0.013	43.586	0.002	0.002	0.000	0.000	0.000	0.000
403	A	1266	PRO	0	0.026	0.023	39.149	0.001	0.001	0.000	0.000	0.000	0.000
404	A	1267	THR	0	-0.038	-0.030	38.849	-0.005	-0.005	0.000	0.000	0.000	0.000
405	A	1268	VAL	0	0.028	0.008	36.545	0.007	0.007	0.000	0.000	0.000	0.000
406	A	1269	LYS	1	0.873	0.954	36.215	-0.052	-0.052	0.000	0.000	0.000	0.000
407	A	1270	GLN	0	0.057	0.011	36.234	0.007	0.007	0.000	0.000	0.000	0.000
408	A	1271	GLY	0	0.084	0.050	37.909	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	1272	ASN	0	0.008	-0.010	33.749	0.006	0.006	0.000	0.000	0.000	0.000
410	A	1273	TYR	0	-0.024	-0.017	29.475	0.001	0.001	0.000	0.000	0.000	0.000
411	A	1274	ALA	0	0.062	0.032	29.756	0.006	0.006	0.000	0.000	0.000	0.000
412	A	1275	SER	0	-0.042	-0.016	30.206	0.004	0.004	0.000	0.000	0.000	0.000
413	A	1276	LEU	0	-0.013	-0.020	32.249	0.000	0.000	0.000	0.000	0.000	0.000
414	A	1277	LEU	0	-0.021	-0.004	26.191	0.007	0.007	0.000	0.000	0.000	0.000
415	A	1278	GLU	-1	-0.898	-0.948	24.906	0.111	0.111	0.000	0.000	0.000	0.000
416	A	1279	SER	0	-0.057	-0.023	27.847	0.002	0.002	0.000	0.000	0.000	0.000
417	A	1280	THR	0	0.036	-0.011	28.429	0.006	0.006	0.000	0.000	0.000	0.000
418	A	1281	SER	0	0.049	0.044	30.471	0.005	0.005	0.000	0.000	0.000	0.000
419	A	1282	THR	0	-0.090	-0.041	29.730	0.003	0.003	0.000	0.000	0.000	0.000
420	A	1283	HIS	0	0.030	0.047	25.932	0.017	0.017	0.000	0.000	0.000	0.000
421	A	1284	TRP	0	-0.034	-0.022	29.382	-0.009	-0.009	0.000	0.000	0.000	0.000
422	A	1285	GLY	0	0.045	0.023	29.165	0.017	0.017	0.000	0.000	0.000	0.000
423	A	1286	PHE	0	-0.013	-0.017	29.202	-0.014	-0.014	0.000	0.000	0.000	0.000
424	A	1287	VAL	0	0.046	0.021	30.588	0.015	0.015	0.000	0.000	0.000	0.000
425	A	1288	PRO	0	-0.048	-0.014	30.820	-0.010	-0.010	0.000	0.000	0.000	0.000
426	A	1289	VAL	0	-0.024	-0.001	33.669	-0.003	-0.003	0.000	0.000	0.000	0.000
427	A	1290	SER	0	-0.023	-0.022	36.940	0.006	0.006	0.000	0.000	0.000	0.000
428	A	1291	GLU	-1	-0.960	-0.962	38.346	0.095	0.095	0.000	0.000	0.000	0.000

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