FMO DATABASE

FMODB ID: 9MG92

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

Total energy (hartree)

FMO2-HF: Electronic energy	-8030172.7161
FMO2-HF: Nuclear repulsion	7855953.416606
FMO2-HF: Total energy	-174219.299494
FMO2-MP2: Total energy	-174729.095557

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.
-9.949	-3.536	1.243	-3.371	-4.285	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 : 0.037 / q_NPA : 0.014

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	-0.001	0.023	2.443	-7.710	-2.742	1.065	-2.917	-3.117	0.021
4	A	867	ASN	0	0.059	0.031	3.302	-0.970	-0.356	0.016	-0.136	-0.494	0.000
5	A	868	ILE	0	-0.050	-0.010	5.189	-0.244	-0.244	0.000	0.000	0.000	0.000
6	A	869	ASN	0	0.014	-0.014	6.747	-0.205	-0.205	0.000	0.000	0.000	0.000
7	A	870	ASP	-1	-0.875	-0.927	8.049	-0.129	-0.129	0.000	0.000	0.000	0.000
8	A	871	SER	0	-0.060	-0.032	10.309	-0.061	-0.061	0.000	0.000	0.000	0.000
9	A	872	LYS	1	0.788	0.911	11.671	-0.186	-0.186	0.000	0.000	0.000	0.000
10	A	873	ILE	0	-0.001	-0.012	14.038	0.030	0.030	0.000	0.000	0.000	0.000
11	A	874	LEU	0	-0.009	0.002	17.318	0.011	0.011	0.000	0.000	0.000	0.000
12	A	875	SER	0	-0.043	-0.041	15.122	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	876	LEU	0	0.038	0.046	17.116	0.028	0.028	0.000	0.000	0.000	0.000
14	A	877	GLN	0	-0.027	-0.022	14.405	0.020	0.020	0.000	0.000	0.000	0.000
15	A	878	ASN	0	0.040	0.032	19.766	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	879	ARG	1	0.827	0.901	15.297	-0.228	-0.228	0.000	0.000	0.000	0.000
17	A	880	LYS	1	0.907	0.939	22.372	-0.171	-0.171	0.000	0.000	0.000	0.000
18	A	881	ASN	0	0.004	0.005	25.342	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	882	THR	0	0.057	0.044	25.930	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	883	LEU	0	-0.017	0.014	24.127	0.015	0.015	0.000	0.000	0.000	0.000
21	A	884	VAL	0	0.009	-0.003	20.810	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	885	ASP	-1	-0.683	-0.821	19.161	0.056	0.056	0.000	0.000	0.000	0.000
23	A	886	THR	0	-0.084	-0.054	16.045	0.006	0.006	0.000	0.000	0.000	0.000
24	A	887	SER	0	-0.064	-0.062	15.392	0.032	0.032	0.000	0.000	0.000	0.000
25	A	888	GLY	0	-0.006	0.014	16.039	0.001	0.001	0.000	0.000	0.000	0.000
26	A	889	TYR	0	-0.015	-0.022	16.507	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	890	ASN	0	-0.100	-0.042	20.675	0.002	0.002	0.000	0.000	0.000	0.000
28	A	891	ALA	0	0.017	0.009	22.329	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	892	GLU	-1	-0.921	-0.955	24.317	0.013	0.013	0.000	0.000	0.000	0.000
30	A	893	VAL	0	-0.036	-0.030	24.480	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	894	SER	0	-0.043	-0.011	27.828	0.002	0.002	0.000	0.000	0.000	0.000
32	A	895	GLU	-1	-0.844	-0.950	29.009	0.047	0.047	0.000	0.000	0.000	0.000
33	A	896	GLU	-1	-0.810	-0.890	32.433	0.006	0.006	0.000	0.000	0.000	0.000
34	A	897	GLY	0	0.071	0.035	35.334	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	898	ASP	-1	-0.834	-0.910	36.100	0.033	0.033	0.000	0.000	0.000	0.000
36	A	899	VAL	0	-0.037	-0.024	29.882	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	900	GLN	0	-0.089	-0.044	31.084	0.007	0.007	0.000	0.000	0.000	0.000
38	A	901	LEU	0	-0.014	0.004	26.522	0.002	0.002	0.000	0.000	0.000	0.000
39	A	902	ASN	0	-0.024	-0.014	24.965	0.005	0.005	0.000	0.000	0.000	0.000
40	A	903	PRO	0	0.017	0.000	25.269	0.010	0.010	0.000	0.000	0.000	0.000
41	A	904	ILE	0	-0.094	-0.049	23.942	0.015	0.015	0.000	0.000	0.000	0.000
42	A	905	PHE	0	0.024	0.028	15.953	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	906	PRO	0	-0.032	-0.028	19.472	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	907	PHE	0	-0.064	-0.043	18.674	0.012	0.012	0.000	0.000	0.000	0.000
45	A	908	ASP	-1	-0.843	-0.921	21.880	0.070	0.070	0.000	0.000	0.000	0.000
46	A	909	PHE	0	0.061	0.027	23.295	0.007	0.007	0.000	0.000	0.000	0.000
47	A	910	LYS	1	0.790	0.896	26.615	-0.037	-0.037	0.000	0.000	0.000	0.000
48	A	911	LEU	0	0.008	0.011	29.402	0.001	0.001	0.000	0.000	0.000	0.000
49	A	912	GLY	0	0.068	0.000	31.918	0.001	0.001	0.000	0.000	0.000	0.000
50	A	913	SER	0	0.015	0.011	35.182	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	914	SER	0	-0.042	-0.039	37.650	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	915	GLY	0	0.012	0.013	40.245	0.001	0.001	0.000	0.000	0.000	0.000
53	A	916	GLU	-1	-1.003	-1.009	42.297	0.002	0.002	0.000	0.000	0.000	0.000
54	A	917	ASP	-1	-0.904	-0.950	41.169	0.014	0.014	0.000	0.000	0.000	0.000
55	A	918	ARG	1	0.848	0.925	36.908	0.002	0.002	0.000	0.000	0.000	0.000
56	A	919	GLY	0	-0.022	0.005	34.343	0.000	0.000	0.000	0.000	0.000	0.000
57	A	920	LYS	1	0.795	0.881	33.063	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	921	VAL	0	0.014	0.001	27.297	0.004	0.004	0.000	0.000	0.000	0.000
59	A	922	ILE	0	-0.009	0.004	30.160	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	923	VAL	0	-0.001	-0.004	24.327	0.007	0.007	0.000	0.000	0.000	0.000
61	A	924	THR	0	-0.025	-0.023	27.744	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	925	GLN	0	0.017	0.000	21.658	0.003	0.003	0.000	0.000	0.000	0.000
63	A	926	ASN	0	0.053	0.021	24.595	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	927	GLU	-1	-0.834	-0.942	25.891	-0.042	-0.042	0.000	0.000	0.000	0.000
65	A	928	ASN	0	-0.029	-0.019	26.156	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	929	ILE	0	-0.011	0.009	20.881	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	930	VAL	0	0.032	0.027	22.803	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	931	TYR	0	0.006	0.005	24.918	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	932	ASN	0	-0.082	-0.056	23.497	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	933	SER	0	0.011	0.002	20.597	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	934	MET	0	-0.056	-0.029	22.386	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	935	TYR	0	-0.007	-0.005	24.143	0.000	0.000	0.000	0.000	0.000	0.000
73	A	936	GLU	-1	-0.949	-0.949	22.894	-0.166	-0.166	0.000	0.000	0.000	0.000
74	A	937	SER	0	-0.009	-0.026	19.001	0.005	0.005	0.000	0.000	0.000	0.000
75	A	938	PHE	0	-0.032	0.011	18.259	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	939	SER	0	-0.012	-0.039	15.334	-0.031	-0.031	0.000	0.000	0.000	0.000
77	A	940	ILE	0	0.003	0.017	17.421	0.019	0.019	0.000	0.000	0.000	0.000
78	A	941	SER	0	-0.005	-0.006	14.604	-0.028	-0.028	0.000	0.000	0.000	0.000
79	A	942	PHE	0	0.014	0.016	16.653	0.028	0.028	0.000	0.000	0.000	0.000
80	A	943	TRP	0	-0.035	-0.005	14.367	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	944	ILE	0	0.040	0.015	19.207	0.010	0.010	0.000	0.000	0.000	0.000
82	A	945	ARG	1	0.847	0.937	22.908	-0.028	-0.028	0.000	0.000	0.000	0.000
83	A	946	ILE	0	0.055	0.029	25.810	0.001	0.001	0.000	0.000	0.000	0.000
84	A	947	ASN	0	-0.029	-0.012	29.448	0.004	0.004	0.000	0.000	0.000	0.000
85	A	948	LYS	1	0.859	0.936	32.672	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	949	TRP	0	0.050	0.019	27.100	0.000	0.000	0.000	0.000	0.000	0.000
87	A	950	VAL	0	0.038	0.007	33.539	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	951	SER	0	0.018	0.001	35.772	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	952	ASN	0	0.000	-0.008	36.791	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	953	LEU	0	-0.022	0.012	34.338	0.001	0.001	0.000	0.000	0.000	0.000
91	A	954	PRO	0	0.061	0.030	38.196	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	955	GLY	0	0.043	0.010	36.817	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	956	TYR	0	0.011	-0.008	34.350	0.004	0.004	0.000	0.000	0.000	0.000
94	A	957	THR	0	0.029	0.024	32.057	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	958	ILE	0	-0.077	-0.042	27.603	0.005	0.005	0.000	0.000	0.000	0.000
96	A	959	ILE	0	-0.015	-0.019	24.471	0.005	0.005	0.000	0.000	0.000	0.000
97	A	960	ASP	-1	-0.813	-0.878	28.431	-0.046	-0.046	0.000	0.000	0.000	0.000
98	A	961	SER	0	0.001	-0.014	27.854	0.003	0.003	0.000	0.000	0.000	0.000
99	A	962	VAL	0	-0.008	0.002	29.950	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	963	LYS	1	0.907	0.937	33.223	0.034	0.034	0.000	0.000	0.000	0.000
101	A	964	ASN	0	-0.050	-0.031	35.743	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	965	ASN	0	0.008	-0.004	37.980	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	966	SER	0	-0.004	0.005	34.750	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	967	GLY	0	0.045	0.029	30.862	0.004	0.004	0.000	0.000	0.000	0.000
105	A	968	TRP	0	-0.029	-0.013	24.731	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	969	SER	0	-0.017	-0.047	28.953	0.008	0.008	0.000	0.000	0.000	0.000
107	A	970	ILE	0	-0.001	-0.002	23.844	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	971	GLY	0	0.053	0.028	28.302	0.008	0.008	0.000	0.000	0.000	0.000
109	A	972	ILE	0	-0.047	-0.026	29.613	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	973	ILE	0	0.055	0.024	31.989	0.003	0.003	0.000	0.000	0.000	0.000
111	A	974	SER	0	-0.012	0.006	34.390	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	975	ASN	0	-0.036	-0.034	32.727	0.002	0.002	0.000	0.000	0.000	0.000
113	A	976	PHE	0	-0.024	-0.007	30.583	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	977	LEU	0	-0.036	-0.006	24.797	0.005	0.005	0.000	0.000	0.000	0.000
115	A	978	VAL	0	0.001	-0.012	28.019	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	979	PHE	0	-0.005	-0.008	24.733	0.001	0.001	0.000	0.000	0.000	0.000
117	A	980	THR	0	0.018	-0.003	27.123	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	981	LEU	0	-0.001	-0.001	26.130	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	982	LYS	1	0.862	0.917	29.882	0.048	0.048	0.000	0.000	0.000	0.000
120	A	983	GLN	0	0.003	0.012	33.507	0.000	0.000	0.000	0.000	0.000	0.000
121	A	984	ASN	0	0.029	0.008	35.027	0.002	0.002	0.000	0.000	0.000	0.000
122	A	985	GLU	-1	-0.840	-0.921	38.445	-0.034	-0.034	0.000	0.000	0.000	0.000
123	A	986	ASP	-1	-0.886	-0.930	40.939	-0.039	-0.039	0.000	0.000	0.000	0.000
124	A	987	SER	0	-0.063	-0.029	37.329	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	988	GLU	-1	-0.834	-0.902	33.881	-0.060	-0.060	0.000	0.000	0.000	0.000
126	A	989	GLN	0	-0.018	-0.003	30.402	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	990	SER	0	0.030	0.001	29.543	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	991	ILE	0	-0.036	-0.005	23.755	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	992	ASN	0	-0.073	-0.062	27.201	0.011	0.011	0.000	0.000	0.000	0.000
130	A	993	PHE	0	0.021	0.000	24.461	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	994	SER	0	0.020	0.028	26.595	0.006	0.006	0.000	0.000	0.000	0.000
132	A	995	TYR	0	-0.056	-0.033	28.421	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	996	ASP	-1	-0.777	-0.861	29.332	-0.018	-0.018	0.000	0.000	0.000	0.000
134	A	997	ILE	0	0.045	0.007	31.438	0.005	0.005	0.000	0.000	0.000	0.000
135	A	998	SER	0	-0.089	-0.051	34.397	0.004	0.004	0.000	0.000	0.000	0.000
136	A	999	ASN	0	-0.046	-0.040	31.414	0.007	0.007	0.000	0.000	0.000	0.000
137	A	1000	ASN	0	-0.064	-0.044	29.593	0.007	0.007	0.000	0.000	0.000	0.000
138	A	1001	ALA	0	0.062	0.045	33.240	0.000	0.000	0.000	0.000	0.000	0.000
139	A	1002	PRO	0	-0.055	-0.028	35.272	0.000	0.000	0.000	0.000	0.000	0.000
140	A	1003	GLY	0	0.054	0.048	34.100	0.002	0.002	0.000	0.000	0.000	0.000
141	A	1004	TYR	0	-0.004	0.005	23.725	0.005	0.005	0.000	0.000	0.000	0.000
142	A	1005	ASN	0	-0.047	-0.025	28.866	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	1006	LYS	1	0.788	0.890	24.923	0.007	0.007	0.000	0.000	0.000	0.000
144	A	1007	TRP	0	0.009	0.000	21.393	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	1008	PHE	0	-0.034	-0.006	20.178	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	1009	PHE	0	0.040	0.020	12.667	0.006	0.006	0.000	0.000	0.000	0.000
147	A	1010	VAL	0	0.047	0.024	17.682	-0.019	-0.019	0.000	0.000	0.000	0.000
148	A	1011	THR	0	-0.044	-0.043	14.110	-0.033	-0.033	0.000	0.000	0.000	0.000
149	A	1012	VAL	0	0.039	0.038	17.023	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	1013	THR	0	-0.074	-0.040	15.602	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	1014	ASN	0	0.067	0.003	18.842	0.029	0.029	0.000	0.000	0.000	0.000
152	A	1015	ASN	0	0.012	-0.003	19.824	0.000	0.000	0.000	0.000	0.000	0.000
153	A	1016	MET	0	0.034	0.048	22.348	0.009	0.009	0.000	0.000	0.000	0.000
154	A	1017	MET	0	0.019	0.003	24.501	0.013	0.013	0.000	0.000	0.000	0.000
155	A	1018	GLY	0	-0.033	-0.001	23.168	0.003	0.003	0.000	0.000	0.000	0.000
156	A	1019	ASN	0	-0.038	-0.030	22.455	0.030	0.030	0.000	0.000	0.000	0.000
157	A	1020	MET	0	0.036	0.043	22.491	-0.014	-0.014	0.000	0.000	0.000	0.000
158	A	1021	LYS	1	0.847	0.910	17.701	0.303	0.303	0.000	0.000	0.000	0.000
159	A	1022	ILE	0	0.038	0.025	20.308	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	1023	TYR	0	-0.002	-0.010	15.564	0.003	0.003	0.000	0.000	0.000	0.000
161	A	1024	ILE	0	0.031	0.017	18.474	0.011	0.011	0.000	0.000	0.000	0.000
162	A	1025	ASN	0	-0.048	-0.031	16.450	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	1026	GLY	0	0.036	0.025	13.716	0.010	0.010	0.000	0.000	0.000	0.000
164	A	1027	LYS	1	0.865	0.932	14.490	0.069	0.069	0.000	0.000	0.000	0.000
165	A	1028	LEU	0	-0.007	-0.002	17.510	0.002	0.002	0.000	0.000	0.000	0.000
166	A	1029	ILE	0	-0.071	-0.033	19.340	0.019	0.019	0.000	0.000	0.000	0.000
167	A	1030	ASP	-1	-0.760	-0.871	22.876	-0.091	-0.091	0.000	0.000	0.000	0.000
168	A	1031	THR	0	-0.033	-0.034	22.612	-0.028	-0.028	0.000	0.000	0.000	0.000
169	A	1032	ILE	0	-0.012	0.014	24.527	0.010	0.010	0.000	0.000	0.000	0.000
170	A	1033	LYS	1	0.810	0.902	26.410	0.127	0.127	0.000	0.000	0.000	0.000
171	A	1034	VAL	0	-0.016	0.009	25.585	0.010	0.010	0.000	0.000	0.000	0.000
172	A	1035	LYS	1	0.829	0.907	28.459	0.071	0.071	0.000	0.000	0.000	0.000
173	A	1036	GLU	-1	-0.791	-0.886	31.369	-0.094	-0.094	0.000	0.000	0.000	0.000
174	A	1037	LEU	0	-0.031	-0.021	29.596	0.005	0.005	0.000	0.000	0.000	0.000
175	A	1038	THR	0	-0.007	-0.038	33.492	0.003	0.003	0.000	0.000	0.000	0.000
176	A	1039	GLY	0	-0.036	-0.009	35.257	0.004	0.004	0.000	0.000	0.000	0.000
177	A	1040	ILE	0	-0.043	0.004	30.122	0.004	0.004	0.000	0.000	0.000	0.000
178	A	1041	ASN	0	-0.035	-0.021	32.239	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	1042	PHE	0	0.011	-0.006	27.575	0.002	0.002	0.000	0.000	0.000	0.000
180	A	1043	SER	0	-0.004	0.013	30.158	0.005	0.005	0.000	0.000	0.000	0.000
181	A	1044	LYS	1	0.917	0.978	27.965	0.018	0.018	0.000	0.000	0.000	0.000
182	A	1045	THR	0	-0.018	-0.008	28.090	0.005	0.005	0.000	0.000	0.000	0.000
183	A	1046	ILE	0	-0.023	0.003	24.098	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	1047	THR	0	0.018	0.009	28.317	0.009	0.009	0.000	0.000	0.000	0.000
185	A	1048	PHE	0	-0.027	-0.019	23.610	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	1049	GLU	-1	-0.748	-0.872	29.485	0.002	0.002	0.000	0.000	0.000	0.000
187	A	1050	ILE	0	-0.063	-0.009	32.131	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	1051	ASN	0	0.001	-0.011	34.305	0.004	0.004	0.000	0.000	0.000	0.000
189	A	1052	LYS	1	0.898	0.942	36.901	0.005	0.005	0.000	0.000	0.000	0.000
190	A	1053	ILE	0	0.026	0.017	36.219	0.000	0.000	0.000	0.000	0.000	0.000
191	A	1054	PRO	0	-0.012	-0.006	40.339	0.001	0.001	0.000	0.000	0.000	0.000
192	A	1055	ASP	-1	-0.928	-0.971	43.382	-0.021	-0.021	0.000	0.000	0.000	0.000
193	A	1056	THR	0	-0.034	-0.015	41.214	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	1057	GLY	0	0.021	-0.006	43.226	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	1058	LEU	0	-0.054	-0.013	46.557	0.000	0.000	0.000	0.000	0.000	0.000
196	A	1059	ILE	0	0.042	0.025	47.402	0.001	0.001	0.000	0.000	0.000	0.000
197	A	1060	THR	0	-0.029	-0.015	48.054	0.000	0.000	0.000	0.000	0.000	0.000
198	A	1061	SER	0	-0.060	-0.020	46.512	0.001	0.001	0.000	0.000	0.000	0.000
199	A	1062	ASP	-1	-0.856	-0.916	44.719	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	1063	SER	0	-0.113	-0.084	42.034	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	1064	ASP	-1	-0.892	-0.933	41.049	0.006	0.006	0.000	0.000	0.000	0.000
202	A	1065	ASN	0	-0.023	0.012	37.135	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	1066	ILE	0	-0.036	0.001	33.811	0.002	0.002	0.000	0.000	0.000	0.000
204	A	1067	ASN	0	-0.011	-0.011	32.640	0.000	0.000	0.000	0.000	0.000	0.000
205	A	1068	MET	0	-0.008	-0.004	27.562	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	1069	TRP	0	-0.049	-0.016	25.746	0.002	0.002	0.000	0.000	0.000	0.000
207	A	1070	ILE	0	0.030	0.013	22.374	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	1071	ARG	1	0.863	0.912	14.937	-0.109	-0.109	0.000	0.000	0.000	0.000
209	A	1072	ASP	-1	-0.809	-0.884	14.916	0.161	0.161	0.000	0.000	0.000	0.000
210	A	1073	PHE	0	0.050	0.040	16.579	-0.030	-0.030	0.000	0.000	0.000	0.000
211	A	1074	TYR	0	-0.082	-0.074	11.530	0.055	0.055	0.000	0.000	0.000	0.000
212	A	1075	ILE	0	0.054	0.026	16.732	-0.027	-0.027	0.000	0.000	0.000	0.000
213	A	1076	PHE	0	-0.024	-0.024	10.921	0.007	0.007	0.000	0.000	0.000	0.000
214	A	1077	ALA	0	0.040	0.020	15.806	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	1078	LYS	1	0.889	0.939	8.632	1.074	1.074	0.000	0.000	0.000	0.000
216	A	1079	GLU	-1	-0.799	-0.857	15.576	-0.302	-0.302	0.000	0.000	0.000	0.000
217	A	1080	LEU	0	-0.037	-0.019	10.365	-0.096	-0.096	0.000	0.000	0.000	0.000
218	A	1081	ASP	-1	-0.793	-0.898	9.805	-0.963	-0.963	0.000	0.000	0.000	0.000
219	A	1082	GLY	0	0.056	0.013	11.251	-0.067	-0.067	0.000	0.000	0.000	0.000
220	A	1083	LYS	1	0.864	0.926	5.538	2.229	2.229	0.000	0.000	0.000	0.000
221	A	1084	ASP	-1	-0.783	-0.885	6.350	-2.517	-2.517	0.000	0.000	0.000	0.000
222	A	1085	ILE	0	0.005	0.008	7.592	-0.038	-0.038	0.000	0.000	0.000	0.000
223	A	1086	ASN	0	-0.062	-0.054	9.346	0.187	0.187	0.000	0.000	0.000	0.000
224	A	1087	ILE	0	-0.021	0.001	2.862	-0.695	0.136	0.162	-0.318	-0.674	0.000
225	A	1088	LEU	0	0.037	0.017	5.722	0.391	0.391	0.000	0.000	0.000	0.000
226	A	1089	PHE	0	0.015	0.019	8.113	0.261	0.261	0.000	0.000	0.000	0.000
227	A	1090	ASN	0	-0.061	-0.040	8.030	0.219	0.219	0.000	0.000	0.000	0.000
228	A	1091	SER	0	-0.072	-0.041	6.391	0.179	0.179	0.000	0.000	0.000	0.000
229	A	1092	LEU	0	-0.006	0.023	8.316	0.136	0.136	0.000	0.000	0.000	0.000
230	A	1093	GLN	0	-0.036	-0.036	11.757	-0.010	-0.010	0.000	0.000	0.000	0.000
231	A	1094	TYR	0	0.016	0.016	12.934	0.042	0.042	0.000	0.000	0.000	0.000
232	A	1095	THR	0	0.014	-0.005	12.791	-0.029	-0.029	0.000	0.000	0.000	0.000
233	A	1096	ASN	0	-0.013	-0.008	15.663	-0.038	-0.038	0.000	0.000	0.000	0.000
234	A	1097	VAL	0	-0.041	-0.008	18.227	-0.013	-0.013	0.000	0.000	0.000	0.000
235	A	1098	VAL	0	0.040	0.025	20.529	-0.009	-0.009	0.000	0.000	0.000	0.000
236	A	1099	LYS	1	0.817	0.914	18.661	-0.139	-0.139	0.000	0.000	0.000	0.000
237	A	1100	ASP	-1	-0.785	-0.892	23.958	0.052	0.052	0.000	0.000	0.000	0.000
238	A	1101	TYR	0	0.008	-0.011	26.024	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	1102	TRP	0	-0.018	-0.018	27.436	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	1103	GLY	0	0.068	0.027	23.361	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	1104	ASN	0	-0.071	-0.039	22.578	0.011	0.011	0.000	0.000	0.000	0.000
242	A	1105	ASP	-1	-0.824	-0.916	21.681	0.145	0.145	0.000	0.000	0.000	0.000
243	A	1106	LEU	0	0.013	0.015	24.292	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	1107	ARG	1	0.853	0.923	25.470	-0.101	-0.101	0.000	0.000	0.000	0.000
245	A	1108	TYR	0	-0.011	-0.047	28.237	-0.010	-0.010	0.000	0.000	0.000	0.000
246	A	1109	ASN	0	-0.063	-0.047	32.166	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	1110	LYS	1	0.882	0.973	32.369	-0.057	-0.057	0.000	0.000	0.000	0.000
248	A	1111	GLU	-1	-0.777	-0.886	35.374	0.041	0.041	0.000	0.000	0.000	0.000
249	A	1112	TYR	0	0.019	-0.006	29.675	0.003	0.003	0.000	0.000	0.000	0.000
250	A	1113	TYR	0	0.035	0.022	35.624	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	1114	MET	0	-0.039	0.002	33.516	0.001	0.001	0.000	0.000	0.000	0.000
252	A	1115	VAL	0	-0.031	-0.018	32.481	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	1116	ASN	0	0.024	-0.019	32.915	0.001	0.001	0.000	0.000	0.000	0.000
254	A	1117	ILE	0	0.014	0.012	28.337	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	1118	ASP	-1	-0.788	-0.866	31.778	0.009	0.009	0.000	0.000	0.000	0.000
256	A	1119	TYR	0	-0.051	-0.040	34.616	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	1120	LEU	0	0.051	0.035	31.667	0.002	0.002	0.000	0.000	0.000	0.000
258	A	1121	ASN	0	0.013	0.009	36.106	0.003	0.003	0.000	0.000	0.000	0.000
259	A	1122	ARG	1	0.881	0.938	39.247	-0.013	-0.013	0.000	0.000	0.000	0.000
260	A	1123	TYR	0	-0.033	0.004	39.519	0.002	0.002	0.000	0.000	0.000	0.000
261	A	1124	MET	0	0.017	0.014	37.947	0.000	0.000	0.000	0.000	0.000	0.000
262	A	1125	TYR	0	0.021	0.005	41.740	0.000	0.000	0.000	0.000	0.000	0.000
263	A	1126	ALA	0	0.001	-0.004	45.210	0.001	0.001	0.000	0.000	0.000	0.000
264	A	1127	ASN	0	0.054	0.033	47.734	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	1128	SER	0	0.043	0.010	50.955	0.000	0.000	0.000	0.000	0.000	0.000
266	A	1129	ARG	1	0.836	0.907	49.658	-0.028	-0.028	0.000	0.000	0.000	0.000
267	A	1130	GLN	0	-0.001	0.010	44.770	0.002	0.002	0.000	0.000	0.000	0.000
268	A	1131	ILE	0	0.008	0.005	41.739	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	1132	VAL	0	-0.018	-0.015	45.070	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	1133	PHE	0	0.051	0.016	38.135	0.001	0.001	0.000	0.000	0.000	0.000
271	A	1134	ASN	0	0.018	0.018	43.499	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	1135	THR	0	-0.023	-0.027	44.035	0.001	0.001	0.000	0.000	0.000	0.000
273	A	1136	ARG	1	0.866	0.939	38.572	-0.017	-0.017	0.000	0.000	0.000	0.000
274	A	1137	ARG	1	0.890	0.939	44.540	-0.012	-0.012	0.000	0.000	0.000	0.000
275	A	1138	ASN	0	-0.022	-0.013	43.925	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	1139	ASN	0	-0.012	-0.021	40.090	0.002	0.002	0.000	0.000	0.000	0.000
277	A	1140	ASN	0	0.047	0.033	39.852	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	1141	ASP	-1	-0.873	-0.927	38.883	0.012	0.012	0.000	0.000	0.000	0.000
279	A	1142	PHE	0	-0.025	-0.013	33.703	0.000	0.000	0.000	0.000	0.000	0.000
280	A	1143	ASN	0	0.038	0.017	38.741	0.002	0.002	0.000	0.000	0.000	0.000
281	A	1144	GLU	-1	-0.745	-0.864	41.817	0.013	0.013	0.000	0.000	0.000	0.000
282	A	1145	GLY	0	0.008	-0.004	42.118	0.001	0.001	0.000	0.000	0.000	0.000
283	A	1146	TYR	0	-0.048	-0.033	43.864	0.000	0.000	0.000	0.000	0.000	0.000
284	A	1147	LYS	1	0.812	0.907	39.986	-0.035	-0.035	0.000	0.000	0.000	0.000
285	A	1148	ILE	0	-0.036	-0.023	34.811	0.000	0.000	0.000	0.000	0.000	0.000
286	A	1149	ILE	0	0.004	0.005	36.741	0.001	0.001	0.000	0.000	0.000	0.000
287	A	1150	ILE	0	0.037	0.030	31.007	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	1151	LYS	1	0.856	0.932	34.562	-0.059	-0.059	0.000	0.000	0.000	0.000
289	A	1152	ARG	1	0.897	0.961	28.760	-0.115	-0.115	0.000	0.000	0.000	0.000
290	A	1153	ILE	0	-0.039	-0.005	32.923	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	1154	ARG	1	0.869	0.918	27.829	-0.125	-0.125	0.000	0.000	0.000	0.000
292	A	1155	GLY	0	0.084	0.031	27.083	0.000	0.000	0.000	0.000	0.000	0.000
293	A	1156	ASN	0	-0.058	-0.031	22.529	-0.014	-0.014	0.000	0.000	0.000	0.000
294	A	1157	THR	0	0.048	0.008	26.026	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	1158	ASN	0	-0.020	-0.002	25.020	-0.017	-0.017	0.000	0.000	0.000	0.000
296	A	1159	ASP	-1	-0.756	-0.833	24.267	0.160	0.160	0.000	0.000	0.000	0.000
297	A	1160	THR	0	0.027	0.015	27.762	0.000	0.000	0.000	0.000	0.000	0.000
298	A	1161	ARG	1	0.772	0.875	22.419	-0.169	-0.169	0.000	0.000	0.000	0.000
299	A	1162	VAL	0	0.021	0.011	26.130	0.005	0.005	0.000	0.000	0.000	0.000
300	A	1163	ARG	1	0.813	0.882	21.320	-0.173	-0.173	0.000	0.000	0.000	0.000
301	A	1164	GLY	0	0.049	0.032	21.836	-0.013	-0.013	0.000	0.000	0.000	0.000
302	A	1165	GLY	0	0.022	0.020	22.561	0.020	0.020	0.000	0.000	0.000	0.000
303	A	1166	ASP	-1	-0.815	-0.878	25.027	0.137	0.137	0.000	0.000	0.000	0.000
304	A	1167	ILE	0	-0.050	-0.018	27.493	-0.006	-0.006	0.000	0.000	0.000	0.000
305	A	1168	LEU	0	-0.012	-0.017	30.106	0.001	0.001	0.000	0.000	0.000	0.000
306	A	1169	TYR	0	0.034	0.015	33.394	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	1170	PHE	0	0.023	0.004	32.198	0.002	0.002	0.000	0.000	0.000	0.000
308	A	1171	ASP	-1	-0.772	-0.881	37.686	0.050	0.050	0.000	0.000	0.000	0.000
309	A	1172	MET	0	-0.002	0.000	40.210	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	1173	THR	0	-0.003	-0.005	42.928	0.000	0.000	0.000	0.000	0.000	0.000
311	A	1174	ILE	0	0.003	0.006	45.961	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	1175	ASN	0	-0.001	-0.010	49.043	0.000	0.000	0.000	0.000	0.000	0.000
313	A	1176	ASN	0	0.009	0.001	49.931	0.000	0.000	0.000	0.000	0.000	0.000
314	A	1177	LYS	1	0.867	0.939	50.499	-0.030	-0.030	0.000	0.000	0.000	0.000
315	A	1178	ALA	0	0.034	0.019	45.542	0.000	0.000	0.000	0.000	0.000	0.000
316	A	1179	TYR	0	-0.052	-0.035	45.655	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	1180	ASN	0	0.001	0.002	42.342	0.001	0.001	0.000	0.000	0.000	0.000
318	A	1181	LEU	0	0.005	-0.006	38.334	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	1182	PHE	0	-0.060	-0.036	41.086	0.002	0.002	0.000	0.000	0.000	0.000
320	A	1183	MET	0	0.029	0.031	40.181	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	1184	LYS	1	0.763	0.872	42.167	-0.028	-0.028	0.000	0.000	0.000	0.000
322	A	1185	ASN	0	0.013	-0.010	44.953	0.002	0.002	0.000	0.000	0.000	0.000
323	A	1186	GLU	-1	-0.826	-0.895	47.599	0.025	0.025	0.000	0.000	0.000	0.000
324	A	1187	THR	0	0.014	0.000	48.446	0.001	0.001	0.000	0.000	0.000	0.000
325	A	1188	MET	0	0.016	0.031	44.351	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	1189	TYR	0	-0.014	-0.007	48.589	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	1190	ALA	0	0.044	0.011	47.161	0.000	0.000	0.000	0.000	0.000	0.000
328	A	1191	ASP	-1	-0.792	-0.849	49.283	0.011	0.011	0.000	0.000	0.000	0.000
329	A	1192	ASN	0	-0.044	-0.016	47.935	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	1193	HIS	0	0.034	0.022	42.572	0.000	0.000	0.000	0.000	0.000	0.000
331	A	1194	SER	0	0.044	0.025	44.952	0.000	0.000	0.000	0.000	0.000	0.000
332	A	1195	THR	0	-0.045	-0.048	44.740	0.000	0.000	0.000	0.000	0.000	0.000
333	A	1196	GLU	-1	-0.907	-0.942	43.771	0.025	0.025	0.000	0.000	0.000	0.000
334	A	1197	ASP	-1	-0.860	-0.933	40.728	0.034	0.034	0.000	0.000	0.000	0.000
335	A	1198	ILE	0	-0.027	-0.005	40.269	0.002	0.002	0.000	0.000	0.000	0.000
336	A	1199	TYR	0	-0.010	0.011	41.629	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	1200	ALA	0	0.043	0.006	42.023	0.001	0.001	0.000	0.000	0.000	0.000
338	A	1201	ILE	0	-0.008	0.002	37.751	0.002	0.002	0.000	0.000	0.000	0.000
339	A	1202	GLY	0	0.010	0.002	42.263	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	1203	LEU	0	-0.024	-0.016	43.737	0.002	0.002	0.000	0.000	0.000	0.000
341	A	1204	ARG	1	0.834	0.907	45.146	-0.044	-0.044	0.000	0.000	0.000	0.000
342	A	1205	GLU	-1	-0.778	-0.866	47.126	0.031	0.031	0.000	0.000	0.000	0.000
343	A	1206	GLN	0	-0.041	-0.027	43.683	0.000	0.000	0.000	0.000	0.000	0.000
344	A	1207	THR	0	-0.024	-0.012	46.738	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	1208	LYS	1	0.858	0.917	46.462	-0.044	-0.044	0.000	0.000	0.000	0.000
346	A	1209	ASP	-1	-0.823	-0.886	45.318	0.049	0.049	0.000	0.000	0.000	0.000
347	A	1210	ILE	0	0.039	0.006	39.223	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	1211	ASN	0	0.016	0.014	42.590	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	1212	ASP	-1	-0.749	-0.891	39.949	0.061	0.061	0.000	0.000	0.000	0.000
350	A	1213	ASN	0	0.018	0.011	40.312	0.003	0.003	0.000	0.000	0.000	0.000
351	A	1214	ILE	0	-0.005	-0.004	39.815	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	1215	ILE	0	-0.062	-0.002	35.539	0.002	0.002	0.000	0.000	0.000	0.000
353	A	1216	PHE	0	0.014	-0.005	33.279	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	1217	GLN	0	0.010	0.015	27.287	0.006	0.006	0.000	0.000	0.000	0.000
355	A	1218	ILE	0	-0.037	-0.007	26.271	-0.007	-0.007	0.000	0.000	0.000	0.000
356	A	1219	GLN	0	0.056	0.014	22.894	0.024	0.024	0.000	0.000	0.000	0.000
357	A	1220	PRO	0	-0.014	-0.002	19.554	-0.015	-0.015	0.000	0.000	0.000	0.000
358	A	1221	MET	0	-0.015	0.001	21.519	0.000	0.000	0.000	0.000	0.000	0.000
359	A	1222	ASN	0	0.012	0.002	18.922	-0.015	-0.015	0.000	0.000	0.000	0.000
360	A	1223	ASN	0	0.018	0.009	20.298	-0.013	-0.013	0.000	0.000	0.000	0.000
361	A	1224	THR	0	0.008	0.011	18.680	0.002	0.002	0.000	0.000	0.000	0.000
362	A	1225	TYR	0	0.052	0.038	20.652	-0.004	-0.004	0.000	0.000	0.000	0.000
363	A	1226	TYR	0	-0.041	-0.035	23.531	0.001	0.001	0.000	0.000	0.000	0.000
364	A	1227	TYR	0	-0.032	-0.018	19.872	0.004	0.004	0.000	0.000	0.000	0.000
365	A	1228	ALA	0	0.000	-0.014	23.864	-0.004	-0.004	0.000	0.000	0.000	0.000
366	A	1229	SER	0	-0.051	-0.024	24.059	0.011	0.011	0.000	0.000	0.000	0.000
367	A	1230	GLN	0	-0.012	-0.006	25.473	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	1231	ILE	0	0.002	-0.006	27.532	0.009	0.009	0.000	0.000	0.000	0.000
369	A	1232	PHE	0	0.039	0.022	26.691	-0.006	-0.006	0.000	0.000	0.000	0.000
370	A	1233	LYS	1	0.824	0.922	31.905	-0.057	-0.057	0.000	0.000	0.000	0.000
371	A	1234	SER	0	-0.005	-0.015	32.617	0.005	0.005	0.000	0.000	0.000	0.000
372	A	1235	ASN	0	0.021	0.005	34.581	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	1236	PHE	0	0.028	-0.005	35.187	0.005	0.005	0.000	0.000	0.000	0.000
374	A	1237	ASN	0	-0.056	-0.031	33.469	0.002	0.002	0.000	0.000	0.000	0.000
375	A	1238	GLY	0	0.017	0.005	30.926	0.009	0.009	0.000	0.000	0.000	0.000
376	A	1239	GLU	-1	-0.898	-0.921	30.860	0.096	0.096	0.000	0.000	0.000	0.000
377	A	1240	ASN	0	-0.050	-0.030	32.836	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	1241	ILE	0	-0.008	0.010	29.437	-0.003	-0.003	0.000	0.000	0.000	0.000
379	A	1242	SER	0	0.012	0.000	32.831	0.000	0.000	0.000	0.000	0.000	0.000
380	A	1243	GLY	0	0.023	-0.012	34.369	-0.005	-0.005	0.000	0.000	0.000	0.000
381	A	1244	ILE	0	-0.021	0.013	29.230	0.005	0.005	0.000	0.000	0.000	0.000
382	A	1245	CYS	0	-0.055	-0.024	32.961	-0.005	-0.005	0.000	0.000	0.000	0.000
383	A	1246	SER	0	0.036	0.022	33.367	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	1247	ILE	0	-0.012	-0.005	35.757	0.001	0.001	0.000	0.000	0.000	0.000
385	A	1248	GLY	0	0.015	0.012	38.501	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	1249	THR	0	-0.039	-0.022	41.609	0.001	0.001	0.000	0.000	0.000	0.000
387	A	1250	TYR	0	0.016	0.015	41.528	0.000	0.000	0.000	0.000	0.000	0.000
388	A	1251	ARG	1	0.798	0.863	47.812	-0.011	-0.011	0.000	0.000	0.000	0.000
389	A	1252	PHE	0	0.012	0.009	46.685	0.001	0.001	0.000	0.000	0.000	0.000
390	A	1253	ARG	1	0.846	0.901	52.640	-0.016	-0.016	0.000	0.000	0.000	0.000
391	A	1254	LEU	0	-0.041	-0.027	50.227	0.001	0.001	0.000	0.000	0.000	0.000
392	A	1255	GLY	0	0.020	0.008	54.969	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	1256	GLY	0	0.007	0.001	57.350	0.000	0.000	0.000	0.000	0.000	0.000
394	A	1257	ASP	-1	-0.806	-0.846	55.764	0.014	0.014	0.000	0.000	0.000	0.000
395	A	1258	TRP	0	0.043	0.032	59.405	0.001	0.001	0.000	0.000	0.000	0.000
396	A	1259	TYR	0	0.012	0.006	60.292	0.000	0.000	0.000	0.000	0.000	0.000
397	A	1260	ARG	1	0.901	0.948	53.186	-0.017	-0.017	0.000	0.000	0.000	0.000
398	A	1261	HIS	0	-0.013	-0.015	54.517	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	1262	ASN	0	-0.030	-0.033	49.889	0.002	0.002	0.000	0.000	0.000	0.000
400	A	1263	TYR	0	-0.040	-0.046	48.131	0.000	0.000	0.000	0.000	0.000	0.000
401	A	1264	LEU	0	-0.012	0.012	41.241	0.000	0.000	0.000	0.000	0.000	0.000
402	A	1265	VAL	0	-0.015	-0.023	43.300	0.001	0.001	0.000	0.000	0.000	0.000
403	A	1266	PRO	0	0.019	0.018	38.906	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	1267	THR	0	-0.040	-0.029	38.861	0.000	0.000	0.000	0.000	0.000	0.000
405	A	1268	VAL	0	0.014	-0.001	36.364	0.003	0.003	0.000	0.000	0.000	0.000
406	A	1269	LYS	1	0.847	0.941	36.323	-0.035	-0.035	0.000	0.000	0.000	0.000
407	A	1270	GLN	0	0.033	0.004	36.362	0.007	0.007	0.000	0.000	0.000	0.000
408	A	1271	GLY	0	0.071	0.042	38.217	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	1272	ASN	0	0.005	-0.004	34.184	0.007	0.007	0.000	0.000	0.000	0.000
410	A	1273	TYR	0	-0.026	-0.018	30.152	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	1274	ALA	0	0.045	0.019	29.834	0.000	0.000	0.000	0.000	0.000	0.000
412	A	1275	SER	0	-0.075	-0.043	30.264	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	1276	LEU	0	-0.013	-0.010	32.248	-0.004	-0.004	0.000	0.000	0.000	0.000
414	A	1277	LEU	0	-0.008	0.009	26.207	0.000	0.000	0.000	0.000	0.000	0.000
415	A	1278	GLU	-1	-0.879	-0.947	25.127	0.039	0.039	0.000	0.000	0.000	0.000
416	A	1279	SER	0	-0.028	0.014	27.740	-0.007	-0.007	0.000	0.000	0.000	0.000
417	A	1280	THR	0	0.019	-0.017	28.137	0.005	0.005	0.000	0.000	0.000	0.000
418	A	1281	SER	0	0.020	0.018	30.197	0.004	0.004	0.000	0.000	0.000	0.000
419	A	1282	THR	0	-0.053	-0.037	29.879	0.004	0.004	0.000	0.000	0.000	0.000
420	A	1283	HIS	0	0.033	0.030	25.373	0.004	0.004	0.000	0.000	0.000	0.000
421	A	1284	TRP	0	-0.050	-0.035	28.979	-0.007	-0.007	0.000	0.000	0.000	0.000
422	A	1285	GLY	0	0.058	0.033	28.650	0.006	0.006	0.000	0.000	0.000	0.000
423	A	1286	PHE	0	-0.005	-0.020	29.014	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	1287	VAL	0	0.055	0.029	30.604	0.002	0.002	0.000	0.000	0.000	0.000
425	A	1288	PRO	0	-0.048	-0.017	30.860	0.001	0.001	0.000	0.000	0.000	0.000
426	A	1289	VAL	0	-0.031	-0.015	33.564	-0.003	-0.003	0.000	0.000	0.000	0.000
427	A	1290	SER	0	0.013	-0.010	36.887	0.003	0.003	0.000	0.000	0.000	0.000
428	A	1291	GLU	-1	-0.923	-0.936	38.643	0.031	0.031	0.000	0.000	0.000	0.000

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