FMO DATABASE

FMODB ID: YZNM2

Calculation Name: 4D8O-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4D8O

Chain ID: A

ChEMBL ID:

UniProt ID: Q01484

Base Structure: X-ray

Registration Date: 2023-06-22

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	512
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9897384.727003
FMO2-HF: Nuclear repulsion	9691669.606545
FMO2-HF: Total energy	-205715.120457
FMO2-MP2: Total energy	-206307.455865

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:964:GLU)

Summations of interaction energy for fragment #1(A:964:GLU)

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.
-232.925	-237.511	37.125	-17.531	-15.005	0.169

Interaction energy analysis for fragmet #1(A:964:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.802 / q_NPA : -0.862

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	966	SER	0	0.020	0.008	3.864	1.774	3.764	-0.011	-1.094	-0.883	0.003
4	A	967	GLY	0	0.042	0.018	6.463	0.873	0.873	0.000	0.000	0.000	0.000
5	A	968	PHE	0	-0.007	-0.015	8.613	0.424	0.424	0.000	0.000	0.000	0.000
6	A	969	LEU	0	0.003	0.003	11.122	-1.277	-1.277	0.000	0.000	0.000	0.000
7	A	970	VAL	0	0.048	0.026	13.543	-1.314	-1.314	0.000	0.000	0.000	0.000
8	A	971	SER	0	0.034	-0.001	14.516	0.726	0.726	0.000	0.000	0.000	0.000
9	A	972	PHE	0	-0.016	0.000	16.508	-0.473	-0.473	0.000	0.000	0.000	0.000
10	A	973	MET	0	0.003	0.025	20.213	0.585	0.585	0.000	0.000	0.000	0.000
11	A	974	VAL	0	-0.018	0.005	22.906	-0.328	-0.328	0.000	0.000	0.000	0.000
12	A	975	ASP	-1	-0.737	-0.860	25.344	10.020	10.020	0.000	0.000	0.000	0.000
13	A	976	ALA	0	0.087	0.044	28.407	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	977	ARG	1	0.841	0.895	28.457	-10.100	-10.100	0.000	0.000	0.000	0.000
15	A	978	GLY	0	0.005	0.017	28.713	-0.180	-0.180	0.000	0.000	0.000	0.000
16	A	979	GLY	0	-0.018	-0.029	26.563	-0.119	-0.119	0.000	0.000	0.000	0.000
17	A	980	ALA	0	-0.007	-0.003	24.221	0.193	0.193	0.000	0.000	0.000	0.000
18	A	981	MET	0	-0.029	0.005	18.825	-0.228	-0.228	0.000	0.000	0.000	0.000
19	A	982	ARG	1	0.925	0.961	20.974	-12.075	-12.075	0.000	0.000	0.000	0.000
20	A	983	GLY	0	0.007	0.000	17.191	0.264	0.264	0.000	0.000	0.000	0.000
21	A	984	CYS	0	-0.071	-0.026	14.044	-0.032	-0.032	0.000	0.000	0.000	0.000
22	A	985	ARG	1	0.806	0.885	12.154	-19.549	-19.549	0.000	0.000	0.000	0.000
23	A	986	HIS	0	0.021	0.004	16.160	-0.567	-0.567	0.000	0.000	0.000	0.000
24	A	987	ASN	0	0.059	0.029	18.055	0.219	0.219	0.000	0.000	0.000	0.000
25	A	988	GLY	0	0.016	0.019	21.036	-0.471	-0.471	0.000	0.000	0.000	0.000
26	A	989	LEU	0	-0.028	-0.011	14.847	-0.183	-0.183	0.000	0.000	0.000	0.000
27	A	990	ARG	1	0.735	0.821	19.297	-11.673	-11.673	0.000	0.000	0.000	0.000
28	A	991	ILE	0	-0.013	0.005	16.676	0.333	0.333	0.000	0.000	0.000	0.000
29	A	992	ILE	0	0.033	0.008	21.212	-0.364	-0.364	0.000	0.000	0.000	0.000
30	A	993	ILE	0	-0.003	0.008	21.663	0.111	0.111	0.000	0.000	0.000	0.000
31	A	994	PRO	0	0.002	-0.011	25.676	-0.312	-0.312	0.000	0.000	0.000	0.000
32	A	995	PRO	0	0.031	0.005	29.507	0.138	0.138	0.000	0.000	0.000	0.000
33	A	996	ARG	1	0.855	0.909	32.062	-8.580	-8.580	0.000	0.000	0.000	0.000
34	A	997	LYS	1	0.885	0.963	27.818	-10.144	-10.144	0.000	0.000	0.000	0.000
35	A	998	CYS	0	-0.009	0.019	25.738	0.169	0.169	0.000	0.000	0.000	0.000
36	A	999	THR	0	0.025	-0.008	28.566	-0.157	-0.157	0.000	0.000	0.000	0.000
37	A	1000	ALA	0	0.041	0.030	27.791	-0.288	-0.288	0.000	0.000	0.000	0.000
38	A	1001	PRO	0	-0.011	-0.008	26.068	0.301	0.301	0.000	0.000	0.000	0.000
39	A	1002	THR	0	-0.002	0.005	21.209	0.289	0.289	0.000	0.000	0.000	0.000
40	A	1003	ARG	1	0.891	0.916	16.745	-14.875	-14.875	0.000	0.000	0.000	0.000
41	A	1004	VAL	0	0.027	0.029	17.805	0.689	0.689	0.000	0.000	0.000	0.000
42	A	1005	THR	0	-0.062	-0.036	13.003	0.009	0.009	0.000	0.000	0.000	0.000
43	A	1006	CYS	0	-0.015	-0.007	12.629	-0.172	-0.172	0.000	0.000	0.000	0.000
44	A	1007	ARG	1	0.806	0.888	4.867	-32.892	-32.892	0.000	0.000	0.000	0.000
45	A	1008	LEU	0	0.052	0.031	8.749	-0.853	-0.853	0.000	0.000	0.000	0.000
46	A	1009	VAL	0	-0.012	-0.010	3.940	2.623	2.839	0.001	-0.068	-0.148	0.000
47	A	1010	LYS	1	0.863	0.896	1.924	-78.593	-83.096	13.706	-5.333	-3.869	0.046
48	A	1011	ARG	1	0.858	0.915	1.721	-123.443	-126.543	23.399	-10.800	-9.499	0.119
49	A	1012	HIS	0	0.037	0.012	4.495	-6.151	-6.047	-0.001	-0.025	-0.079	0.000
50	A	1013	ARG	1	0.864	0.900	6.228	-36.104	-36.104	0.000	0.000	0.000	0.000
51	A	1014	LEU	0	0.066	0.028	3.453	9.628	10.335	0.031	-0.211	-0.527	0.001
52	A	1015	ALA	0	0.016	0.008	5.875	-4.122	-4.122	0.000	0.000	0.000	0.000
53	A	1016	THR	0	0.012	0.008	8.440	-2.055	-2.055	0.000	0.000	0.000	0.000
54	A	1017	MET	0	-0.028	0.040	9.386	2.713	2.713	0.000	0.000	0.000	0.000
55	A	1018	PRO	0	0.035	0.014	11.592	-1.388	-1.388	0.000	0.000	0.000	0.000
56	A	1019	PRO	0	-0.030	-0.003	14.870	0.119	0.119	0.000	0.000	0.000	0.000
57	A	1020	MET	0	-0.019	0.004	15.079	-0.406	-0.406	0.000	0.000	0.000	0.000
58	A	1021	VAL	0	-0.035	-0.019	19.695	0.021	0.021	0.000	0.000	0.000	0.000
59	A	1022	GLU	-1	-0.762	-0.861	22.928	11.436	11.436	0.000	0.000	0.000	0.000
60	A	1023	GLY	0	0.063	0.038	24.609	-0.493	-0.493	0.000	0.000	0.000	0.000
61	A	1024	GLU	-1	-0.907	-0.959	21.349	13.683	13.683	0.000	0.000	0.000	0.000
62	A	1025	GLY	0	0.052	0.013	18.268	0.320	0.320	0.000	0.000	0.000	0.000
63	A	1026	LEU	0	-0.002	0.000	12.173	-0.561	-0.561	0.000	0.000	0.000	0.000
64	A	1027	ALA	0	0.024	0.017	16.390	-0.134	-0.134	0.000	0.000	0.000	0.000
65	A	1028	SER	0	0.002	-0.021	13.521	-0.757	-0.757	0.000	0.000	0.000	0.000
66	A	1029	ARG	1	0.759	0.851	8.388	-28.691	-28.691	0.000	0.000	0.000	0.000
67	A	1030	LEU	0	0.012	0.008	7.771	-1.861	-1.861	0.000	0.000	0.000	0.000
68	A	1031	ILE	0	0.010	0.000	9.173	1.903	1.903	0.000	0.000	0.000	0.000
69	A	1032	GLU	-1	-0.816	-0.868	7.665	30.100	30.100	0.000	0.000	0.000	0.000
70	A	1033	VAL	0	0.013	-0.006	10.176	-0.701	-0.701	0.000	0.000	0.000	0.000
71	A	1034	GLY	0	0.025	0.041	13.573	0.184	0.184	0.000	0.000	0.000	0.000
72	A	1035	PRO	0	0.016	-0.025	14.521	-0.728	-0.728	0.000	0.000	0.000	0.000
73	A	1036	SER	0	0.028	0.002	12.881	-0.888	-0.888	0.000	0.000	0.000	0.000
74	A	1037	GLY	0	0.001	0.002	15.260	-0.369	-0.369	0.000	0.000	0.000	0.000
75	A	1038	ALA	0	-0.043	-0.005	18.553	-0.846	-0.846	0.000	0.000	0.000	0.000
76	A	1039	GLN	0	-0.020	-0.027	20.614	-0.201	-0.201	0.000	0.000	0.000	0.000
77	A	1040	PHE	0	-0.007	-0.004	21.249	-0.234	-0.234	0.000	0.000	0.000	0.000
78	A	1041	LEU	0	-0.029	-0.016	26.462	-0.140	-0.140	0.000	0.000	0.000	0.000
79	A	1042	GLY	0	-0.025	-0.021	28.945	-0.397	-0.397	0.000	0.000	0.000	0.000
80	A	1043	PRO	0	-0.011	-0.002	27.118	0.326	0.326	0.000	0.000	0.000	0.000
81	A	1044	VAL	0	-0.031	0.003	22.740	-0.385	-0.385	0.000	0.000	0.000	0.000
82	A	1045	ILE	0	0.008	-0.002	23.762	0.102	0.102	0.000	0.000	0.000	0.000
83	A	1046	VAL	0	0.004	-0.003	17.099	0.225	0.225	0.000	0.000	0.000	0.000
84	A	1047	GLU	-1	-0.752	-0.846	20.392	12.002	12.002	0.000	0.000	0.000	0.000
85	A	1048	ILE	0	0.011	-0.005	15.252	0.615	0.615	0.000	0.000	0.000	0.000
86	A	1049	PRO	0	-0.012	0.000	17.539	-0.491	-0.491	0.000	0.000	0.000	0.000
87	A	1050	HIS	0	0.018	0.022	17.847	1.418	1.418	0.000	0.000	0.000	0.000
88	A	1051	PHE	0	0.011	0.005	16.826	-0.558	-0.558	0.000	0.000	0.000	0.000
89	A	1052	ALA	0	0.022	0.030	20.541	-0.215	-0.215	0.000	0.000	0.000	0.000
90	A	1053	ALA	0	-0.002	-0.010	22.761	-0.413	-0.413	0.000	0.000	0.000	0.000
91	A	1054	LEU	0	0.017	-0.009	25.088	-0.070	-0.070	0.000	0.000	0.000	0.000
92	A	1055	ARG	1	0.792	0.861	28.263	-10.986	-10.986	0.000	0.000	0.000	0.000
93	A	1056	GLY	0	0.018	0.019	31.671	-0.328	-0.328	0.000	0.000	0.000	0.000
94	A	1057	LYS	1	0.884	0.936	32.185	-8.279	-8.279	0.000	0.000	0.000	0.000
95	A	1058	GLU	-1	-0.820	-0.899	31.683	9.427	9.427	0.000	0.000	0.000	0.000
96	A	1059	ARG	1	0.814	0.912	24.445	-12.404	-12.404	0.000	0.000	0.000	0.000
97	A	1060	GLU	-1	-0.782	-0.878	26.254	10.960	10.960	0.000	0.000	0.000	0.000
98	A	1061	LEU	0	-0.011	-0.008	21.641	0.482	0.482	0.000	0.000	0.000	0.000
99	A	1062	VAL	0	-0.009	0.010	21.108	-0.357	-0.357	0.000	0.000	0.000	0.000
100	A	1063	VAL	0	0.005	0.003	18.845	0.867	0.867	0.000	0.000	0.000	0.000
101	A	1064	LEU	0	-0.002	-0.005	17.103	-0.491	-0.491	0.000	0.000	0.000	0.000
102	A	1065	ARG	1	0.715	0.777	15.872	-14.202	-14.202	0.000	0.000	0.000	0.000
103	A	1066	SER	0	0.027	-0.002	12.967	-0.063	-0.063	0.000	0.000	0.000	0.000
104	A	1067	GLU	-1	-0.765	-0.868	14.307	16.493	16.493	0.000	0.000	0.000	0.000
105	A	1068	ASN	0	-0.019	-0.037	14.047	0.576	0.576	0.000	0.000	0.000	0.000
106	A	1069	GLY	0	0.022	0.016	10.525	1.351	1.351	0.000	0.000	0.000	0.000
107	A	1070	ASP	-1	-0.879	-0.892	10.832	20.133	20.133	0.000	0.000	0.000	0.000
108	A	1071	SER	0	-0.021	-0.020	13.435	-0.357	-0.357	0.000	0.000	0.000	0.000
109	A	1072	TRP	0	-0.008	-0.018	10.854	-0.102	-0.102	0.000	0.000	0.000	0.000
110	A	1073	LYS	1	0.854	0.924	17.109	-15.270	-15.270	0.000	0.000	0.000	0.000
111	A	1074	GLU	-1	-0.774	-0.874	19.740	13.148	13.148	0.000	0.000	0.000	0.000
112	A	1075	HIS	0	-0.041	-0.028	20.374	0.228	0.228	0.000	0.000	0.000	0.000
113	A	1076	PHE	0	-0.012	-0.011	22.464	-0.304	-0.304	0.000	0.000	0.000	0.000
114	A	1077	CYS	0	-0.045	-0.016	25.374	0.216	0.216	0.000	0.000	0.000	0.000
115	A	1078	ASP	-1	-0.819	-0.852	27.312	9.714	9.714	0.000	0.000	0.000	0.000
116	A	1079	TYR	0	0.028	0.006	29.465	0.010	0.010	0.000	0.000	0.000	0.000
117	A	1090	GLY	0	-0.006	-0.012	35.720	0.012	0.012	0.000	0.000	0.000	0.000
118	A	1091	MET	0	-0.057	-0.037	28.016	0.112	0.112	0.000	0.000	0.000	0.000
119	A	1092	ASP	-1	-0.866	-0.930	33.280	8.579	8.579	0.000	0.000	0.000	0.000
120	A	1093	GLU	-1	-0.885	-0.931	27.596	11.116	11.116	0.000	0.000	0.000	0.000
121	A	1094	VAL	0	0.027	0.010	31.074	-0.055	-0.055	0.000	0.000	0.000	0.000
122	A	1095	LEU	0	-0.046	-0.004	28.124	0.356	0.356	0.000	0.000	0.000	0.000
123	A	1096	ASP	-1	-0.805	-0.883	28.577	10.569	10.569	0.000	0.000	0.000	0.000
124	A	1097	SER	0	0.013	-0.012	31.054	0.119	0.119	0.000	0.000	0.000	0.000
125	A	1098	PRO	0	0.026	0.009	30.981	0.312	0.312	0.000	0.000	0.000	0.000
126	A	1099	GLU	-1	-0.748	-0.863	31.054	9.112	9.112	0.000	0.000	0.000	0.000
127	A	1100	ASP	-1	-0.869	-0.928	31.823	10.072	10.072	0.000	0.000	0.000	0.000
128	A	1101	LEU	0	-0.037	-0.020	26.013	0.365	0.365	0.000	0.000	0.000	0.000
129	A	1102	GLU	-1	-0.942	-0.972	27.028	10.457	10.457	0.000	0.000	0.000	0.000
130	A	1103	LYS	1	0.884	0.953	28.335	-9.462	-9.462	0.000	0.000	0.000	0.000
131	A	1104	LYS	1	0.735	0.842	26.355	-10.387	-10.387	0.000	0.000	0.000	0.000
132	A	1105	ARG	1	0.767	0.870	21.848	-12.868	-12.868	0.000	0.000	0.000	0.000
133	A	1106	ILE	0	-0.013	-0.003	22.403	0.840	0.840	0.000	0.000	0.000	0.000
134	A	1107	CYS	0	-0.025	-0.014	20.129	-0.643	-0.643	0.000	0.000	0.000	0.000
135	A	1108	ARG	1	0.811	0.887	21.271	-10.426	-10.426	0.000	0.000	0.000	0.000
136	A	1109	ILE	0	0.018	0.019	17.777	-0.389	-0.389	0.000	0.000	0.000	0.000
137	A	1110	ILE	0	0.001	0.005	21.984	-0.146	-0.146	0.000	0.000	0.000	0.000
138	A	1111	THR	0	-0.015	-0.030	20.376	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	1112	ARG	1	0.911	0.909	23.606	-10.429	-10.429	0.000	0.000	0.000	0.000
140	A	1113	ASP	-1	-0.821	-0.868	21.537	13.589	13.589	0.000	0.000	0.000	0.000
141	A	1114	PHE	0	0.005	0.019	16.499	0.093	0.093	0.000	0.000	0.000	0.000
142	A	1115	PRO	0	0.001	0.020	15.620	0.117	0.117	0.000	0.000	0.000	0.000
143	A	1116	GLN	0	0.006	0.017	9.697	-0.609	-0.609	0.000	0.000	0.000	0.000
144	A	1117	TYR	0	-0.036	-0.024	6.545	3.305	3.305	0.000	0.000	0.000	0.000
145	A	1118	PHE	0	0.042	0.019	11.848	-1.715	-1.715	0.000	0.000	0.000	0.000
146	A	1119	ALA	0	-0.009	-0.011	12.617	2.083	2.083	0.000	0.000	0.000	0.000
147	A	1120	VAL	0	0.034	0.018	14.766	-1.306	-1.306	0.000	0.000	0.000	0.000
148	A	1121	VAL	0	-0.003	0.007	17.191	0.800	0.800	0.000	0.000	0.000	0.000
149	A	1122	SER	0	0.030	0.029	19.355	-1.065	-1.065	0.000	0.000	0.000	0.000
150	A	1123	ARG	1	0.776	0.852	22.332	-12.260	-12.260	0.000	0.000	0.000	0.000
151	A	1124	ILE	0	0.012	0.005	24.756	-0.282	-0.282	0.000	0.000	0.000	0.000
152	A	1125	LYS	1	0.828	0.908	28.489	-9.996	-9.996	0.000	0.000	0.000	0.000
153	A	1126	GLN	0	0.012	0.003	27.803	-0.499	-0.499	0.000	0.000	0.000	0.000
154	A	1127	ASP	-1	-0.753	-0.816	31.033	9.208	9.208	0.000	0.000	0.000	0.000
155	A	1128	SER	0	0.035	-0.002	31.873	0.024	0.024	0.000	0.000	0.000	0.000
156	A	1129	ASN	0	0.021	0.014	34.385	0.045	0.045	0.000	0.000	0.000	0.000
157	A	1130	LEU	0	-0.047	-0.012	35.938	0.162	0.162	0.000	0.000	0.000	0.000
158	A	1131	ILE	0	0.008	0.005	37.618	-0.219	-0.219	0.000	0.000	0.000	0.000
159	A	1132	GLY	0	0.065	0.019	39.789	0.213	0.213	0.000	0.000	0.000	0.000
160	A	1133	PRO	0	-0.068	-0.011	42.368	-0.067	-0.067	0.000	0.000	0.000	0.000
161	A	1134	GLU	-1	-0.717	-0.843	43.546	7.249	7.249	0.000	0.000	0.000	0.000
162	A	1135	GLY	0	0.023	0.031	45.684	-0.124	-0.124	0.000	0.000	0.000	0.000
163	A	1136	GLY	0	-0.017	-0.027	43.854	0.103	0.103	0.000	0.000	0.000	0.000
164	A	1137	VAL	0	-0.014	-0.001	43.806	-0.050	-0.050	0.000	0.000	0.000	0.000
165	A	1138	LEU	0	-0.033	-0.011	36.159	0.129	0.129	0.000	0.000	0.000	0.000
166	A	1139	SER	0	0.061	0.034	40.737	-0.091	-0.091	0.000	0.000	0.000	0.000
167	A	1140	SER	0	-0.062	-0.028	36.297	0.181	0.181	0.000	0.000	0.000	0.000
168	A	1141	THR	0	-0.042	-0.055	35.639	-0.172	-0.172	0.000	0.000	0.000	0.000
169	A	1142	VAL	0	-0.023	-0.001	34.187	-0.119	-0.119	0.000	0.000	0.000	0.000
170	A	1143	VAL	0	0.005	-0.016	37.320	-0.170	-0.170	0.000	0.000	0.000	0.000
171	A	1144	PRO	0	0.054	0.025	40.513	-0.019	-0.019	0.000	0.000	0.000	0.000
172	A	1145	GLN	0	0.026	0.015	42.969	0.067	0.067	0.000	0.000	0.000	0.000
173	A	1146	VAL	0	-0.040	-0.010	38.885	-0.059	-0.059	0.000	0.000	0.000	0.000
174	A	1147	GLN	0	-0.060	-0.044	41.382	0.007	0.007	0.000	0.000	0.000	0.000
175	A	1148	ALA	0	0.015	0.014	40.428	-0.022	-0.022	0.000	0.000	0.000	0.000
176	A	1149	VAL	0	0.012	-0.001	42.371	0.022	0.022	0.000	0.000	0.000	0.000
177	A	1150	PHE	0	-0.015	-0.014	39.189	0.012	0.012	0.000	0.000	0.000	0.000
178	A	1151	PRO	0	0.031	0.025	45.018	-0.050	-0.050	0.000	0.000	0.000	0.000
179	A	1152	GLU	-1	-0.865	-0.934	47.295	6.279	6.279	0.000	0.000	0.000	0.000
180	A	1153	GLY	0	-0.024	-0.013	47.650	-0.105	-0.105	0.000	0.000	0.000	0.000
181	A	1154	ALA	0	-0.007	0.002	44.601	0.020	0.020	0.000	0.000	0.000	0.000
182	A	1155	LEU	0	-0.014	-0.004	39.062	0.189	0.189	0.000	0.000	0.000	0.000
183	A	1156	THR	0	0.044	0.009	42.317	-0.094	-0.094	0.000	0.000	0.000	0.000
184	A	1157	LYS	1	0.942	0.968	36.406	-8.552	-8.552	0.000	0.000	0.000	0.000
185	A	1158	ARG	1	0.877	0.914	39.454	-7.670	-7.670	0.000	0.000	0.000	0.000
186	A	1159	ILE	0	-0.031	-0.019	34.301	0.212	0.212	0.000	0.000	0.000	0.000
187	A	1160	ARG	1	0.891	0.946	30.923	-9.778	-9.778	0.000	0.000	0.000	0.000
188	A	1161	VAL	0	-0.005	0.007	33.253	0.231	0.231	0.000	0.000	0.000	0.000
189	A	1162	GLY	0	0.019	-0.013	32.388	-0.051	-0.051	0.000	0.000	0.000	0.000
190	A	1163	LEU	0	-0.024	0.001	33.476	-0.078	-0.078	0.000	0.000	0.000	0.000
191	A	1164	GLN	0	-0.011	-0.005	27.518	0.063	0.063	0.000	0.000	0.000	0.000
192	A	1165	ALA	0	0.030	0.005	33.295	-0.214	-0.214	0.000	0.000	0.000	0.000
193	A	1166	GLN	0	0.019	0.010	30.662	0.122	0.122	0.000	0.000	0.000	0.000
194	A	1167	PRO	0	0.006	0.000	33.969	-0.230	-0.230	0.000	0.000	0.000	0.000
195	A	1168	MET	0	0.006	0.032	35.699	0.291	0.291	0.000	0.000	0.000	0.000
196	A	1169	HIS	1	0.809	0.873	34.615	-9.187	-9.187	0.000	0.000	0.000	0.000
197	A	1170	SER	0	0.031	0.000	38.569	0.020	0.020	0.000	0.000	0.000	0.000
198	A	1171	GLU	-1	-0.797	-0.877	37.224	8.643	8.643	0.000	0.000	0.000	0.000
199	A	1172	LEU	0	0.040	0.020	32.789	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	1173	VAL	0	0.031	0.017	37.354	0.028	0.028	0.000	0.000	0.000	0.000
201	A	1174	LYS	1	0.888	0.935	39.613	-7.051	-7.051	0.000	0.000	0.000	0.000
202	A	1175	LYS	1	0.780	0.894	35.301	-9.009	-9.009	0.000	0.000	0.000	0.000
203	A	1176	ILE	0	0.003	0.017	34.817	0.063	0.063	0.000	0.000	0.000	0.000
204	A	1177	LEU	0	-0.020	-0.005	39.013	-0.083	-0.083	0.000	0.000	0.000	0.000
205	A	1178	GLY	0	0.041	0.027	42.461	-0.228	-0.228	0.000	0.000	0.000	0.000
206	A	1179	ASN	0	-0.015	-0.026	44.969	0.127	0.127	0.000	0.000	0.000	0.000
207	A	1180	LYS	1	0.936	0.986	44.915	-7.375	-7.375	0.000	0.000	0.000	0.000
208	A	1181	ALA	0	0.023	0.013	44.033	-0.105	-0.105	0.000	0.000	0.000	0.000
209	A	1182	THR	0	-0.101	-0.043	44.134	0.116	0.116	0.000	0.000	0.000	0.000
210	A	1183	PHE	0	0.056	0.013	40.310	-0.016	-0.016	0.000	0.000	0.000	0.000
211	A	1184	SER	0	0.032	0.029	40.762	-0.102	-0.102	0.000	0.000	0.000	0.000
212	A	1185	PRO	0	-0.005	-0.032	37.826	0.167	0.167	0.000	0.000	0.000	0.000
213	A	1186	ILE	0	-0.003	0.028	33.231	-0.145	-0.145	0.000	0.000	0.000	0.000
214	A	1187	VAL	0	0.012	0.003	35.444	0.165	0.165	0.000	0.000	0.000	0.000
215	A	1188	THR	0	-0.026	-0.007	30.772	0.077	0.077	0.000	0.000	0.000	0.000
216	A	1189	LEU	0	0.010	0.008	34.118	0.009	0.009	0.000	0.000	0.000	0.000
217	A	1190	GLU	-1	-0.751	-0.851	28.670	11.120	11.120	0.000	0.000	0.000	0.000
218	A	1191	PRO	0	-0.022	-0.014	30.065	-0.192	-0.192	0.000	0.000	0.000	0.000
219	A	1192	ARG	1	0.824	0.894	26.843	-11.529	-11.529	0.000	0.000	0.000	0.000
220	A	1193	ARG	1	0.896	0.955	32.137	-9.303	-9.303	0.000	0.000	0.000	0.000
221	A	1194	ARG	1	0.905	0.968	29.591	-10.083	-10.083	0.000	0.000	0.000	0.000
222	A	1195	LYS	1	0.971	0.985	36.304	-7.277	-7.277	0.000	0.000	0.000	0.000
223	A	1196	PHE	0	-0.001	0.000	38.016	0.119	0.119	0.000	0.000	0.000	0.000
224	A	1197	HIS	0	-0.053	-0.039	42.461	-0.145	-0.145	0.000	0.000	0.000	0.000
225	A	1198	LYS	1	0.858	0.923	45.791	-6.524	-6.524	0.000	0.000	0.000	0.000
226	A	1199	PRO	0	-0.005	0.000	45.955	0.161	0.161	0.000	0.000	0.000	0.000
227	A	1200	ILE	0	-0.011	0.004	41.807	-0.068	-0.068	0.000	0.000	0.000	0.000
228	A	1201	THR	0	0.029	0.008	45.031	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	1202	MET	0	-0.031	-0.004	39.827	0.176	0.176	0.000	0.000	0.000	0.000
230	A	1203	THR	0	0.026	0.009	44.064	-0.257	-0.257	0.000	0.000	0.000	0.000
231	A	1204	ILE	0	-0.012	-0.012	41.067	0.250	0.250	0.000	0.000	0.000	0.000
232	A	1205	PRO	0	0.031	0.011	43.104	-0.133	-0.133	0.000	0.000	0.000	0.000
233	A	1206	VAL	0	0.016	0.013	45.198	0.142	0.142	0.000	0.000	0.000	0.000
234	A	1207	PRO	0	-0.040	-0.010	44.983	0.100	0.100	0.000	0.000	0.000	0.000
235	A	1208	LYS	1	0.907	0.945	44.949	-7.355	-7.355	0.000	0.000	0.000	0.000
236	A	1209	ALA	0	-0.033	-0.025	46.963	0.006	0.006	0.000	0.000	0.000	0.000
237	A	1210	SER	0	-0.018	-0.019	49.269	-0.107	-0.107	0.000	0.000	0.000	0.000
238	A	1220	GLY	0	-0.001	-0.022	51.083	-0.045	-0.045	0.000	0.000	0.000	0.000
239	A	1221	ASP	-1	-0.920	-0.945	52.821	5.842	5.842	0.000	0.000	0.000	0.000
240	A	1222	ALA	0	0.030	0.007	53.420	-0.109	-0.109	0.000	0.000	0.000	0.000
241	A	1223	PRO	0	-0.009	-0.006	53.792	0.095	0.095	0.000	0.000	0.000	0.000
242	A	1224	THR	0	-0.060	-0.060	51.576	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	1225	LEU	0	-0.042	-0.002	47.631	0.203	0.203	0.000	0.000	0.000	0.000
244	A	1226	ARG	1	0.830	0.892	46.450	-6.637	-6.637	0.000	0.000	0.000	0.000
245	A	1227	LEU	0	-0.011	-0.009	43.189	0.131	0.131	0.000	0.000	0.000	0.000
246	A	1228	LEU	0	-0.010	0.005	40.523	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	1229	CYS	0	-0.039	-0.031	39.137	0.098	0.098	0.000	0.000	0.000	0.000
248	A	1230	SER	0	0.072	0.045	33.585	0.037	0.037	0.000	0.000	0.000	0.000
249	A	1231	ILE	0	0.028	0.006	35.246	0.165	0.165	0.000	0.000	0.000	0.000
250	A	1232	THR	0	-0.048	-0.028	30.800	0.008	0.008	0.000	0.000	0.000	0.000
251	A	1233	GLY	0	0.025	0.006	29.816	-0.046	-0.046	0.000	0.000	0.000	0.000
252	A	1234	GLY	0	-0.007	-0.001	25.826	0.260	0.260	0.000	0.000	0.000	0.000
253	A	1235	THR	0	0.040	0.003	20.718	-0.370	-0.370	0.000	0.000	0.000	0.000
254	A	1236	THR	0	-0.041	-0.009	24.080	0.014	0.014	0.000	0.000	0.000	0.000
255	A	1237	PRO	0	0.073	0.021	26.018	-0.218	-0.218	0.000	0.000	0.000	0.000
256	A	1238	ALA	0	-0.065	-0.006	28.376	-0.296	-0.296	0.000	0.000	0.000	0.000
257	A	1239	GLN	0	-0.039	-0.031	31.770	-0.158	-0.158	0.000	0.000	0.000	0.000
258	A	1240	TRP	0	-0.080	-0.033	33.927	-0.201	-0.201	0.000	0.000	0.000	0.000
259	A	1241	GLU	-1	-0.829	-0.923	37.649	7.635	7.635	0.000	0.000	0.000	0.000
260	A	1242	ASP	-1	-0.772	-0.850	41.206	6.898	6.898	0.000	0.000	0.000	0.000
261	A	1243	ILE	0	-0.001	0.005	43.084	-0.110	-0.110	0.000	0.000	0.000	0.000
262	A	1244	THR	0	0.013	-0.013	45.830	-0.112	-0.112	0.000	0.000	0.000	0.000
263	A	1245	GLY	0	-0.035	-0.010	48.798	-0.136	-0.136	0.000	0.000	0.000	0.000
264	A	1246	THR	0	-0.025	-0.017	47.814	-0.091	-0.091	0.000	0.000	0.000	0.000
265	A	1247	THR	0	-0.067	-0.039	46.591	0.055	0.055	0.000	0.000	0.000	0.000
266	A	1248	PRO	0	-0.004	-0.003	49.584	-0.014	-0.014	0.000	0.000	0.000	0.000
267	A	1249	LEU	0	0.008	0.012	48.596	0.141	0.141	0.000	0.000	0.000	0.000
268	A	1250	THR	0	-0.038	-0.027	51.735	-0.166	-0.166	0.000	0.000	0.000	0.000
269	A	1251	PHE	0	0.019	0.023	51.496	0.149	0.149	0.000	0.000	0.000	0.000
270	A	1252	VAL	0	0.018	0.000	52.630	-0.134	-0.134	0.000	0.000	0.000	0.000
271	A	1253	ASN	0	0.014	0.011	52.042	0.049	0.049	0.000	0.000	0.000	0.000
272	A	1254	GLU	-1	-0.876	-0.935	50.974	6.210	6.210	0.000	0.000	0.000	0.000
273	A	1255	CYS	0	-0.119	-0.047	47.960	0.252	0.252	0.000	0.000	0.000	0.000
274	A	1256	VAL	0	0.031	0.014	47.543	-0.157	-0.157	0.000	0.000	0.000	0.000
275	A	1257	SER	0	-0.046	-0.019	47.412	0.146	0.146	0.000	0.000	0.000	0.000
276	A	1258	PHE	0	0.056	0.010	42.654	-0.083	-0.083	0.000	0.000	0.000	0.000
277	A	1259	THR	0	-0.013	-0.003	46.668	0.057	0.057	0.000	0.000	0.000	0.000
278	A	1260	THR	0	0.039	0.019	41.248	0.020	0.020	0.000	0.000	0.000	0.000
279	A	1261	ASN	0	0.022	0.009	43.979	-0.085	-0.085	0.000	0.000	0.000	0.000
280	A	1262	VAL	0	-0.017	-0.019	38.752	0.066	0.066	0.000	0.000	0.000	0.000
281	A	1263	SER	0	-0.019	-0.005	34.702	-0.130	-0.130	0.000	0.000	0.000	0.000
282	A	1264	ALA	0	-0.014	-0.016	35.189	0.190	0.190	0.000	0.000	0.000	0.000
283	A	1265	ARG	1	0.884	0.937	27.963	-10.779	-10.779	0.000	0.000	0.000	0.000
284	A	1266	PHE	0	0.043	0.000	35.686	-0.176	-0.176	0.000	0.000	0.000	0.000
285	A	1267	TRP	0	-0.027	-0.020	36.517	0.240	0.240	0.000	0.000	0.000	0.000
286	A	1268	LEU	0	0.053	0.039	40.018	-0.107	-0.107	0.000	0.000	0.000	0.000
287	A	1269	ILE	0	-0.001	-0.009	42.342	0.168	0.168	0.000	0.000	0.000	0.000
288	A	1270	ASP	-1	-0.768	-0.821	44.475	6.312	6.312	0.000	0.000	0.000	0.000
289	A	1271	CYS	0	-0.031	-0.020	46.649	0.110	0.110	0.000	0.000	0.000	0.000
290	A	1272	ARG	1	0.920	0.945	48.777	-6.476	-6.476	0.000	0.000	0.000	0.000
291	A	1273	GLN	0	-0.032	-0.010	48.929	-0.084	-0.084	0.000	0.000	0.000	0.000
292	A	1274	ILE	0	0.087	0.051	48.571	0.148	0.148	0.000	0.000	0.000	0.000
293	A	1275	GLN	0	0.024	0.022	48.086	0.051	0.051	0.000	0.000	0.000	0.000
294	A	1276	GLU	-1	-0.863	-0.917	45.319	7.160	7.160	0.000	0.000	0.000	0.000
295	A	1277	SER	0	-0.025	-0.033	43.962	0.182	0.182	0.000	0.000	0.000	0.000
296	A	1278	VAL	0	0.061	0.029	39.592	0.183	0.183	0.000	0.000	0.000	0.000
297	A	1279	THR	0	0.010	0.010	39.722	0.324	0.324	0.000	0.000	0.000	0.000
298	A	1280	PHE	0	0.015	-0.018	39.643	0.207	0.207	0.000	0.000	0.000	0.000
299	A	1281	ALA	0	0.038	0.016	38.446	0.198	0.198	0.000	0.000	0.000	0.000
300	A	1282	SER	0	-0.017	-0.024	35.607	0.366	0.366	0.000	0.000	0.000	0.000
301	A	1283	GLN	0	-0.066	-0.031	34.724	0.149	0.149	0.000	0.000	0.000	0.000
302	A	1284	VAL	0	0.017	0.001	34.662	0.299	0.299	0.000	0.000	0.000	0.000
303	A	1285	TYR	0	-0.031	-0.040	29.974	0.186	0.186	0.000	0.000	0.000	0.000
304	A	1286	ARG	1	0.872	0.920	29.916	-9.883	-9.883	0.000	0.000	0.000	0.000
305	A	1287	GLU	-1	-0.785	-0.865	28.933	11.045	11.045	0.000	0.000	0.000	0.000
306	A	1288	ILE	0	-0.042	-0.027	29.418	0.291	0.291	0.000	0.000	0.000	0.000
307	A	1289	ILE	0	0.006	0.024	26.088	0.130	0.130	0.000	0.000	0.000	0.000
308	A	1290	CYS	0	-0.068	-0.010	24.776	0.548	0.548	0.000	0.000	0.000	0.000
309	A	1291	VAL	0	0.023	0.015	21.177	-0.438	-0.438	0.000	0.000	0.000	0.000
310	A	1292	PRO	0	-0.040	0.001	23.622	0.234	0.234	0.000	0.000	0.000	0.000
311	A	1293	TYR	0	-0.031	-0.055	17.846	0.167	0.167	0.000	0.000	0.000	0.000
312	A	1294	MET	0	-0.064	-0.017	22.890	-0.616	-0.616	0.000	0.000	0.000	0.000
313	A	1295	ALA	0	0.011	0.001	21.218	0.747	0.747	0.000	0.000	0.000	0.000
314	A	1296	LYS	1	0.804	0.876	21.452	-13.901	-13.901	0.000	0.000	0.000	0.000
315	A	1297	PHE	0	0.030	0.010	22.075	0.584	0.584	0.000	0.000	0.000	0.000
316	A	1298	VAL	0	-0.028	-0.018	21.017	-0.319	-0.319	0.000	0.000	0.000	0.000
317	A	1299	VAL	0	0.009	0.001	23.838	0.202	0.202	0.000	0.000	0.000	0.000
318	A	1300	PHE	0	0.046	0.021	20.663	-0.175	-0.175	0.000	0.000	0.000	0.000
319	A	1301	ALA	0	0.005	-0.005	25.298	-0.117	-0.117	0.000	0.000	0.000	0.000
320	A	1302	LYS	1	0.928	0.979	26.539	-10.993	-10.993	0.000	0.000	0.000	0.000
321	A	1303	SER	0	-0.023	-0.032	28.999	-0.005	-0.005	0.000	0.000	0.000	0.000
322	A	1304	HIS	0	-0.039	-0.023	32.158	0.062	0.062	0.000	0.000	0.000	0.000
323	A	1305	ASP	-1	-0.763	-0.900	33.213	8.176	8.176	0.000	0.000	0.000	0.000
324	A	1306	PRO	0	-0.037	-0.014	36.972	0.088	0.088	0.000	0.000	0.000	0.000
325	A	1307	ILE	0	-0.042	-0.013	39.068	-0.134	-0.134	0.000	0.000	0.000	0.000
326	A	1308	GLU	-1	-0.776	-0.872	33.690	9.192	9.192	0.000	0.000	0.000	0.000
327	A	1309	ALA	0	-0.006	-0.007	32.318	0.063	0.063	0.000	0.000	0.000	0.000
328	A	1310	ARG	1	0.774	0.872	27.750	-10.084	-10.084	0.000	0.000	0.000	0.000
329	A	1311	LEU	0	0.015	0.000	27.812	0.157	0.157	0.000	0.000	0.000	0.000
330	A	1312	ARG	1	0.844	0.908	20.154	-13.824	-13.824	0.000	0.000	0.000	0.000
331	A	1313	CYS	0	-0.036	0.002	24.005	-0.162	-0.162	0.000	0.000	0.000	0.000
332	A	1314	PHE	0	0.037	0.010	17.994	0.621	0.621	0.000	0.000	0.000	0.000
333	A	1315	CYS	0	-0.039	-0.010	20.345	-0.641	-0.641	0.000	0.000	0.000	0.000
334	A	1316	MET	0	0.007	0.016	14.123	0.369	0.369	0.000	0.000	0.000	0.000
335	A	1317	THR	0	0.062	0.037	14.991	-0.764	-0.764	0.000	0.000	0.000	0.000
336	A	1318	ASP	-1	-0.777	-0.856	16.044	15.955	15.955	0.000	0.000	0.000	0.000
337	A	1319	ASP	-1	-0.795	-0.906	12.542	22.920	22.920	0.000	0.000	0.000	0.000
338	A	1320	LYS	1	0.816	0.913	14.273	-15.160	-15.160	0.000	0.000	0.000	0.000
339	A	1321	VAL	0	0.002	0.005	8.059	0.490	0.490	0.000	0.000	0.000	0.000
340	A	1322	ASP	-1	-0.781	-0.862	9.366	29.272	29.272	0.000	0.000	0.000	0.000
341	A	1323	LYS	1	0.736	0.844	9.298	-24.363	-24.363	0.000	0.000	0.000	0.000
342	A	1324	THR	0	0.050	0.009	11.782	-0.772	-0.772	0.000	0.000	0.000	0.000
343	A	1325	LEU	0	-0.035	-0.021	14.571	-1.015	-1.015	0.000	0.000	0.000	0.000
344	A	1326	GLU	-1	-0.790	-0.871	14.110	18.640	18.640	0.000	0.000	0.000	0.000
345	A	1327	GLN	0	-0.075	-0.026	13.356	0.744	0.744	0.000	0.000	0.000	0.000
346	A	1328	GLN	0	-0.018	-0.012	16.134	-0.634	-0.634	0.000	0.000	0.000	0.000
347	A	1329	GLU	-1	-0.761	-0.877	17.916	14.956	14.956	0.000	0.000	0.000	0.000
348	A	1330	ASN	0	-0.047	-0.036	21.636	-0.587	-0.587	0.000	0.000	0.000	0.000
349	A	1331	PHE	0	-0.066	-0.024	23.127	-0.525	-0.525	0.000	0.000	0.000	0.000
350	A	1332	ALA	0	0.015	0.017	25.166	0.071	0.071	0.000	0.000	0.000	0.000
351	A	1333	GLU	-1	-0.797	-0.868	22.847	12.859	12.859	0.000	0.000	0.000	0.000
352	A	1334	VAL	0	-0.016	-0.014	25.908	-0.373	-0.373	0.000	0.000	0.000	0.000
353	A	1335	ALA	0	-0.011	-0.005	27.688	-0.382	-0.382	0.000	0.000	0.000	0.000
354	A	1336	ARG	1	0.810	0.869	20.801	-12.782	-12.782	0.000	0.000	0.000	0.000
355	A	1337	SER	0	-0.032	-0.008	26.286	-0.309	-0.309	0.000	0.000	0.000	0.000
356	A	1338	ARG	1	0.964	0.963	26.569	-9.133	-9.133	0.000	0.000	0.000	0.000
357	A	1339	ASP	-1	-0.791	-0.857	24.261	13.254	13.254	0.000	0.000	0.000	0.000
358	A	1340	VAL	0	-0.030	-0.021	25.910	-0.556	-0.556	0.000	0.000	0.000	0.000
359	A	1341	GLU	-1	-0.798	-0.877	25.801	11.437	11.437	0.000	0.000	0.000	0.000
360	A	1342	VAL	0	-0.009	0.007	22.727	-0.370	-0.370	0.000	0.000	0.000	0.000
361	A	1343	LEU	0	-0.017	-0.017	24.936	0.084	0.084	0.000	0.000	0.000	0.000
362	A	1344	GLU	-1	-0.800	-0.916	18.228	17.723	17.723	0.000	0.000	0.000	0.000
363	A	1345	GLY	0	0.013	0.012	20.926	-0.511	-0.511	0.000	0.000	0.000	0.000
364	A	1346	LYS	1	0.759	0.865	22.071	-12.277	-12.277	0.000	0.000	0.000	0.000
365	A	1347	PRO	0	0.013	-0.001	24.748	0.297	0.297	0.000	0.000	0.000	0.000
366	A	1348	ILE	0	-0.061	-0.026	24.072	-0.246	-0.246	0.000	0.000	0.000	0.000
367	A	1349	TYR	0	0.009	0.002	27.648	0.140	0.140	0.000	0.000	0.000	0.000
368	A	1350	VAL	0	-0.033	-0.022	27.998	0.011	0.011	0.000	0.000	0.000	0.000
369	A	1351	ASP	-1	-0.828	-0.909	31.299	8.521	8.521	0.000	0.000	0.000	0.000
370	A	1352	CYS	0	-0.071	-0.053	34.196	0.234	0.234	0.000	0.000	0.000	0.000
371	A	1353	PHE	0	-0.005	0.019	36.065	-0.238	-0.238	0.000	0.000	0.000	0.000
372	A	1354	GLY	0	0.036	0.012	38.875	0.123	0.123	0.000	0.000	0.000	0.000
373	A	1355	ASN	0	-0.033	-0.044	40.763	-0.259	-0.259	0.000	0.000	0.000	0.000
374	A	1356	LEU	0	0.002	0.023	34.938	0.027	0.027	0.000	0.000	0.000	0.000
375	A	1357	VAL	0	-0.001	-0.005	38.333	-0.051	-0.051	0.000	0.000	0.000	0.000
376	A	1358	PRO	0	0.027	0.014	34.564	0.061	0.061	0.000	0.000	0.000	0.000
377	A	1359	LEU	0	0.007	0.020	34.893	-0.291	-0.291	0.000	0.000	0.000	0.000
378	A	1360	THR	0	-0.053	-0.043	34.904	0.321	0.321	0.000	0.000	0.000	0.000
379	A	1361	LYS	1	0.868	0.912	33.560	-9.719	-9.719	0.000	0.000	0.000	0.000
380	A	1362	SER	0	-0.004	-0.028	37.782	0.131	0.131	0.000	0.000	0.000	0.000
381	A	1363	GLY	0	0.005	0.025	39.698	-0.065	-0.065	0.000	0.000	0.000	0.000
382	A	1364	GLN	0	-0.029	0.000	32.768	-0.245	-0.245	0.000	0.000	0.000	0.000
383	A	1365	HIS	0	0.021	0.000	33.517	0.101	0.101	0.000	0.000	0.000	0.000
384	A	1366	HIS	0	0.028	0.019	29.872	0.514	0.514	0.000	0.000	0.000	0.000
385	A	1367	ILE	0	-0.040	-0.034	27.318	-0.096	-0.096	0.000	0.000	0.000	0.000
386	A	1368	PHE	0	0.002	0.013	21.569	0.279	0.279	0.000	0.000	0.000	0.000
387	A	1369	SER	0	0.027	-0.006	22.036	-0.669	-0.669	0.000	0.000	0.000	0.000
388	A	1370	PHE	0	-0.016	0.001	19.060	0.724	0.724	0.000	0.000	0.000	0.000
389	A	1371	PHE	0	-0.007	-0.017	16.394	-0.105	-0.105	0.000	0.000	0.000	0.000
390	A	1372	ALA	0	0.019	0.017	16.160	0.394	0.394	0.000	0.000	0.000	0.000
391	A	1373	PHE	0	-0.114	-0.058	11.227	0.983	0.983	0.000	0.000	0.000	0.000
392	A	1374	LYS	1	0.947	0.995	10.975	-17.621	-17.621	0.000	0.000	0.000	0.000
393	A	1375	GLU	-1	-0.796	-0.875	12.692	18.635	18.635	0.000	0.000	0.000	0.000
394	A	1376	ASN	0	-0.081	-0.055	14.635	0.008	0.008	0.000	0.000	0.000	0.000
395	A	1377	ARG	1	0.801	0.866	16.942	-16.602	-16.602	0.000	0.000	0.000	0.000
396	A	1378	LEU	0	0.000	0.002	20.136	-0.034	-0.034	0.000	0.000	0.000	0.000
397	A	1379	PRO	0	0.015	0.020	22.934	-0.240	-0.240	0.000	0.000	0.000	0.000
398	A	1380	LEU	0	-0.007	-0.018	25.386	-0.247	-0.247	0.000	0.000	0.000	0.000
399	A	1381	PHE	0	0.026	0.030	27.849	-0.100	-0.100	0.000	0.000	0.000	0.000
400	A	1382	VAL	0	-0.024	-0.012	31.624	-0.192	-0.192	0.000	0.000	0.000	0.000
401	A	1383	LYS	1	0.889	0.939	34.615	-7.472	-7.472	0.000	0.000	0.000	0.000
402	A	1384	VAL	0	0.056	0.026	37.908	0.007	0.007	0.000	0.000	0.000	0.000
403	A	1385	ARG	1	0.809	0.914	40.234	-7.201	-7.201	0.000	0.000	0.000	0.000
404	A	1386	ASP	-1	-0.798	-0.888	42.984	6.445	6.445	0.000	0.000	0.000	0.000
405	A	1387	THR	0	0.006	-0.002	44.622	0.109	0.109	0.000	0.000	0.000	0.000
406	A	1388	THR	0	-0.066	-0.049	45.652	-0.046	-0.046	0.000	0.000	0.000	0.000
407	A	1389	GLN	0	-0.070	-0.032	44.816	-0.087	-0.087	0.000	0.000	0.000	0.000
408	A	1390	GLU	-1	-0.847	-0.929	41.249	7.583	7.583	0.000	0.000	0.000	0.000
409	A	1391	PRO	0	0.018	0.041	37.909	0.013	0.013	0.000	0.000	0.000	0.000
410	A	1392	CYS	0	-0.065	-0.038	37.310	0.240	0.240	0.000	0.000	0.000	0.000
411	A	1393	GLY	0	0.050	0.004	37.289	-0.194	-0.194	0.000	0.000	0.000	0.000
412	A	1394	ARG	1	0.854	0.924	35.708	-8.281	-8.281	0.000	0.000	0.000	0.000
413	A	1395	LEU	0	0.064	0.048	29.748	-0.066	-0.066	0.000	0.000	0.000	0.000
414	A	1396	SER	0	-0.030	-0.034	33.529	-0.138	-0.138	0.000	0.000	0.000	0.000
415	A	1397	PHE	0	0.049	0.022	26.824	0.123	0.123	0.000	0.000	0.000	0.000
416	A	1398	MET	0	-0.022	-0.016	30.713	-0.193	-0.193	0.000	0.000	0.000	0.000
417	A	1399	LYS	1	0.841	0.898	30.188	-9.261	-9.261	0.000	0.000	0.000	0.000
418	A	1400	GLU	-1	-0.826	-0.907	31.414	9.519	9.519	0.000	0.000	0.000	0.000
419	A	1401	PRO	0	0.015	0.024	34.329	-0.153	-0.153	0.000	0.000	0.000	0.000
420	A	1409	HIS	0	0.022	-0.007	37.899	-0.067	-0.067	0.000	0.000	0.000	0.000
421	A	1410	GLN	0	-0.026	-0.001	35.822	-0.123	-0.123	0.000	0.000	0.000	0.000
422	A	1411	ALA	0	0.018	0.014	33.743	0.191	0.191	0.000	0.000	0.000	0.000
423	A	1412	ILE	0	-0.035	-0.013	27.906	-0.109	-0.109	0.000	0.000	0.000	0.000
424	A	1413	CYS	0	-0.050	-0.018	28.781	0.026	0.026	0.000	0.000	0.000	0.000
425	A	1414	ASN	0	-0.003	-0.003	31.655	-0.184	-0.184	0.000	0.000	0.000	0.000
426	A	1415	LEU	0	-0.027	-0.006	28.025	0.015	0.015	0.000	0.000	0.000	0.000
427	A	1416	ASN	0	0.021	0.017	32.601	-0.035	-0.035	0.000	0.000	0.000	0.000
428	A	1417	ILE	0	0.015	0.011	31.026	0.229	0.229	0.000	0.000	0.000	0.000
429	A	1418	THR	0	0.021	-0.005	33.629	-0.319	-0.319	0.000	0.000	0.000	0.000
430	A	1419	LEU	0	0.034	0.027	32.586	0.333	0.333	0.000	0.000	0.000	0.000
431	A	1420	PRO	0	0.003	0.016	30.410	-0.234	-0.234	0.000	0.000	0.000	0.000
432	A	1421	ILE	0	0.026	0.013	33.650	-0.013	-0.013	0.000	0.000	0.000	0.000
433	A	1422	TYR	0	-0.011	0.020	34.774	0.156	0.156	0.000	0.000	0.000	0.000
434	A	1423	THR	0	-0.003	0.002	36.411	-0.154	-0.154	0.000	0.000	0.000	0.000
435	A	1452	GLU	-1	-0.893	-0.958	34.370	8.944	8.944	0.000	0.000	0.000	0.000
436	A	1453	GLU	-1	-0.878	-0.957	33.669	8.504	8.504	0.000	0.000	0.000	0.000
437	A	1454	ARG	1	0.820	0.880	28.302	-9.961	-9.961	0.000	0.000	0.000	0.000
438	A	1455	LEU	0	0.005	0.006	28.705	0.425	0.425	0.000	0.000	0.000	0.000
439	A	1456	ALA	0	0.036	0.017	29.401	0.326	0.326	0.000	0.000	0.000	0.000
440	A	1457	TYR	0	-0.009	-0.009	26.957	0.156	0.156	0.000	0.000	0.000	0.000
441	A	1458	ILE	0	0.004	-0.001	24.327	0.372	0.372	0.000	0.000	0.000	0.000
442	A	1459	ALA	0	0.000	-0.005	25.474	0.557	0.557	0.000	0.000	0.000	0.000
443	A	1460	ASP	-1	-0.842	-0.903	26.621	10.412	10.412	0.000	0.000	0.000	0.000
444	A	1461	HIS	0	-0.042	-0.017	23.627	0.191	0.191	0.000	0.000	0.000	0.000
445	A	1462	LEU	0	-0.008	0.011	20.885	0.825	0.825	0.000	0.000	0.000	0.000
446	A	1463	GLY	0	0.057	0.028	21.066	0.786	0.786	0.000	0.000	0.000	0.000
447	A	1464	PHE	0	0.002	-0.030	19.093	-0.093	-0.093	0.000	0.000	0.000	0.000
448	A	1465	SER	0	0.023	0.007	16.638	0.059	0.059	0.000	0.000	0.000	0.000
449	A	1466	TRP	0	-0.012	0.008	18.897	0.195	0.195	0.000	0.000	0.000	0.000
450	A	1467	THR	0	-0.041	-0.021	19.932	0.132	0.132	0.000	0.000	0.000	0.000
451	A	1468	GLU	-1	-0.911	-0.937	14.054	20.832	20.832	0.000	0.000	0.000	0.000
452	A	1469	LEU	0	0.047	0.014	17.760	-0.038	-0.038	0.000	0.000	0.000	0.000
453	A	1470	ALA	0	0.014	0.009	19.906	-0.386	-0.386	0.000	0.000	0.000	0.000
454	A	1471	ARG	1	0.816	0.874	18.312	-16.385	-16.385	0.000	0.000	0.000	0.000
455	A	1472	GLU	-1	-0.768	-0.859	15.487	18.423	18.423	0.000	0.000	0.000	0.000
456	A	1473	LEU	0	0.011	0.008	19.240	-0.352	-0.352	0.000	0.000	0.000	0.000
457	A	1474	ASP	-1	-0.820	-0.881	22.109	12.967	12.967	0.000	0.000	0.000	0.000
458	A	1475	PHE	0	0.004	0.000	23.782	-0.614	-0.614	0.000	0.000	0.000	0.000
459	A	1476	THR	0	-0.020	-0.017	24.249	0.533	0.533	0.000	0.000	0.000	0.000
460	A	1477	GLU	-1	-0.786	-0.888	22.058	14.703	14.703	0.000	0.000	0.000	0.000
461	A	1478	GLU	-1	-0.841	-0.890	25.858	9.928	9.928	0.000	0.000	0.000	0.000
462	A	1479	GLN	0	0.079	0.043	28.248	0.085	0.085	0.000	0.000	0.000	0.000
463	A	1480	ILE	0	0.015	0.024	22.456	-0.116	-0.116	0.000	0.000	0.000	0.000
464	A	1481	HIS	0	0.003	-0.007	25.094	-0.142	-0.142	0.000	0.000	0.000	0.000
465	A	1482	GLN	0	-0.057	-0.032	29.036	-0.063	-0.063	0.000	0.000	0.000	0.000
466	A	1483	ILE	0	0.043	0.033	28.041	-0.233	-0.233	0.000	0.000	0.000	0.000
467	A	1484	ARG	1	0.880	0.931	24.331	-12.718	-12.718	0.000	0.000	0.000	0.000
468	A	1485	ILE	0	-0.057	-0.028	30.054	-0.161	-0.161	0.000	0.000	0.000	0.000
469	A	1486	GLU	-1	-0.824	-0.881	33.536	9.005	9.005	0.000	0.000	0.000	0.000
470	A	1487	ASN	0	-0.033	-0.007	31.612	-0.389	-0.389	0.000	0.000	0.000	0.000
471	A	1488	PRO	0	0.041	0.022	31.789	0.426	0.426	0.000	0.000	0.000	0.000
472	A	1489	ASN	0	-0.086	-0.059	30.079	0.168	0.168	0.000	0.000	0.000	0.000
473	A	1490	SER	0	0.025	-0.011	30.114	0.191	0.191	0.000	0.000	0.000	0.000
474	A	1491	LEU	0	-0.017	-0.013	23.438	0.045	0.045	0.000	0.000	0.000	0.000
475	A	1492	GLN	0	-0.010	0.009	27.018	0.226	0.226	0.000	0.000	0.000	0.000
476	A	1493	ASP	-1	-0.811	-0.875	29.108	9.588	9.588	0.000	0.000	0.000	0.000
477	A	1494	GLN	0	-0.033	-0.036	27.116	0.419	0.419	0.000	0.000	0.000	0.000
478	A	1495	SER	0	-0.043	-0.021	25.699	0.317	0.317	0.000	0.000	0.000	0.000
479	A	1496	HIS	0	-0.022	-0.025	27.345	-0.092	-0.092	0.000	0.000	0.000	0.000
480	A	1497	ALA	0	-0.019	-0.002	30.812	-0.156	-0.156	0.000	0.000	0.000	0.000
481	A	1498	LEU	0	-0.048	-0.018	23.895	-0.069	-0.069	0.000	0.000	0.000	0.000
482	A	1499	LEU	0	0.004	-0.002	25.481	-0.025	-0.025	0.000	0.000	0.000	0.000
483	A	1500	LYS	1	0.874	0.931	29.114	-8.817	-8.817	0.000	0.000	0.000	0.000
484	A	1501	TYR	0	-0.047	-0.058	30.904	-0.254	-0.254	0.000	0.000	0.000	0.000
485	A	1502	TRP	0	-0.089	-0.040	26.660	-0.002	-0.002	0.000	0.000	0.000	0.000
486	A	1503	LEU	0	0.022	0.008	30.073	-0.116	-0.116	0.000	0.000	0.000	0.000
487	A	1504	GLU	-1	-0.833	-0.912	32.870	8.373	8.373	0.000	0.000	0.000	0.000
488	A	1505	ARG	1	0.685	0.830	26.544	-11.266	-11.266	0.000	0.000	0.000	0.000
489	A	1506	ASP	-1	-0.718	-0.828	28.903	10.462	10.462	0.000	0.000	0.000	0.000
490	A	1507	GLY	0	0.036	0.024	32.529	-0.136	-0.136	0.000	0.000	0.000	0.000
491	A	1508	LYS	1	0.773	0.873	34.074	-8.560	-8.560	0.000	0.000	0.000	0.000
492	A	1509	HIS	0	0.000	-0.018	30.479	0.233	0.233	0.000	0.000	0.000	0.000
493	A	1510	ALA	0	-0.027	0.023	29.320	0.365	0.365	0.000	0.000	0.000	0.000
494	A	1511	THR	0	-0.016	-0.015	28.657	0.006	0.006	0.000	0.000	0.000	0.000
495	A	1512	ASP	-1	-0.756	-0.876	27.055	10.770	10.770	0.000	0.000	0.000	0.000
496	A	1513	THR	0	-0.011	-0.002	24.801	0.434	0.434	0.000	0.000	0.000	0.000
497	A	1514	ASN	0	-0.046	-0.042	23.376	0.092	0.092	0.000	0.000	0.000	0.000
498	A	1515	LEU	0	0.045	0.032	22.661	0.529	0.529	0.000	0.000	0.000	0.000
499	A	1516	VAL	0	0.026	0.006	20.618	0.690	0.690	0.000	0.000	0.000	0.000
500	A	1517	GLU	-1	-0.843	-0.886	18.920	13.920	13.920	0.000	0.000	0.000	0.000
501	A	1518	CYS	0	-0.031	-0.009	17.330	1.054	1.054	0.000	0.000	0.000	0.000
502	A	1519	LEU	0	0.013	-0.002	16.790	0.991	0.991	0.000	0.000	0.000	0.000
503	A	1520	THR	0	-0.029	-0.026	14.238	0.875	0.875	0.000	0.000	0.000	0.000
504	A	1521	LYS	1	0.731	0.865	12.167	-18.748	-18.748	0.000	0.000	0.000	0.000
505	A	1522	ILE	0	-0.058	-0.025	11.967	1.760	1.760	0.000	0.000	0.000	0.000
506	A	1523	ASN	0	-0.065	-0.031	10.435	0.215	0.215	0.000	0.000	0.000	0.000
507	A	1524	ARG	1	0.772	0.845	12.556	-16.262	-16.262	0.000	0.000	0.000	0.000
508	A	1525	MET	0	0.042	0.007	13.290	-1.116	-1.116	0.000	0.000	0.000	0.000
509	A	1526	ASP	-1	-0.829	-0.879	17.243	15.072	15.072	0.000	0.000	0.000	0.000
510	A	1527	ILE	0	0.003	0.007	19.744	-0.739	-0.739	0.000	0.000	0.000	0.000
511	A	1528	VAL	0	-0.060	-0.011	18.969	-0.593	-0.593	0.000	0.000	0.000	0.000
512	A	1529	HIS	0	-0.081	-0.030	21.032	-0.338	-0.338	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:964:GLU)