FMO DATABASE

FMODB ID: JQV99

Calculation Name: 3DPU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DPU

Chain ID: A

ChEMBL ID:

UniProt ID: Q8KC98

Base Structure: X-ray

Registration Date: 2023-09-23

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	495
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9919018.782644
FMO2-HF: Nuclear repulsion	9719935.903909
FMO2-HF: Total energy	-199082.878735
FMO2-MP2: Total energy	-199664.089723

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:420:PRO)

Summations of interaction energy for fragment #1(A:420:PRO)

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.
-4.238	2.436	3.92	-3.872	-6.725	-0.011

Interaction energy analysis for fragmet #1(A:420:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : 0.001

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	422	ILE	0	-0.069	-0.042	3.680	-1.231	0.678	0.003	-0.995	-0.917	0.003
4	A	423	VAL	0	0.039	0.017	4.249	0.284	0.497	-0.001	-0.020	-0.193	0.000
5	A	424	LYS	1	0.890	0.931	2.373	0.799	1.770	1.223	-0.597	-1.598	0.000
6	A	425	GLN	0	0.014	0.025	4.977	0.033	0.079	-0.001	-0.007	-0.038	0.000
7	A	426	GLY	0	0.072	0.020	8.306	0.058	0.058	0.000	0.000	0.000	0.000
8	A	427	LYS	1	0.925	0.969	8.286	-0.126	-0.126	0.000	0.000	0.000	0.000
9	A	428	GLU	-1	-0.778	-0.893	9.080	0.297	0.297	0.000	0.000	0.000	0.000
10	A	429	ALA	0	0.083	0.039	8.266	0.079	0.079	0.000	0.000	0.000	0.000
11	A	430	VAL	0	-0.027	-0.001	3.704	-0.168	0.095	0.003	-0.043	-0.224	0.000
12	A	431	ARG	1	0.874	0.937	5.508	-0.405	-0.405	0.000	0.000	0.000	0.000
13	A	432	GLN	0	-0.006	-0.018	8.151	0.150	0.150	0.000	0.000	0.000	0.000
14	A	433	TYR	0	-0.046	-0.024	2.333	-1.844	0.138	1.701	-1.686	-1.998	-0.011
15	A	434	PHE	0	0.002	-0.015	2.464	-1.739	-0.489	0.993	-0.518	-1.725	-0.003
16	A	435	GLN	0	0.022	0.021	6.738	-0.095	-0.095	0.000	0.000	0.000	0.000
17	A	436	SER	0	0.024	0.014	8.792	-0.067	-0.067	0.000	0.000	0.000	0.000
18	A	437	ILE	0	-0.003	-0.012	5.841	-0.052	-0.052	0.000	0.000	0.000	0.000
19	A	438	GLU	-1	-0.881	-0.909	9.963	0.927	0.927	0.000	0.000	0.000	0.000
20	A	439	GLU	-1	-0.807	-0.877	12.130	0.291	0.291	0.000	0.000	0.000	0.000
21	A	440	ALA	0	0.036	0.040	12.775	-0.063	-0.063	0.000	0.000	0.000	0.000
22	A	441	ARG	1	0.805	0.872	9.802	-1.096	-1.096	0.000	0.000	0.000	0.000
23	A	442	SER	0	-0.082	-0.062	15.265	-0.067	-0.067	0.000	0.000	0.000	0.000
24	A	443	LYS	1	0.795	0.885	17.978	-0.404	-0.404	0.000	0.000	0.000	0.000
25	A	444	GLY	0	-0.029	-0.003	18.756	-0.034	-0.034	0.000	0.000	0.000	0.000
26	A	445	GLU	-1	-0.943	-0.976	16.168	0.318	0.318	0.000	0.000	0.000	0.000
27	A	446	ALA	0	-0.021	-0.013	15.378	0.069	0.069	0.000	0.000	0.000	0.000
28	A	447	LEU	0	-0.025	-0.015	8.881	0.003	0.003	0.000	0.000	0.000	0.000
29	A	448	VAL	0	0.001	0.009	11.870	-0.073	-0.073	0.000	0.000	0.000	0.000
30	A	449	HIS	0	0.050	0.021	9.467	0.004	0.004	0.000	0.000	0.000	0.000
31	A	450	LEU	0	0.015	-0.010	10.297	0.016	0.016	0.000	0.000	0.000	0.000
32	A	451	GLN	0	-0.007	0.005	12.612	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	452	GLU	-1	-0.746	-0.851	15.022	-0.115	-0.115	0.000	0.000	0.000	0.000
34	A	453	ILE	0	-0.006	0.000	15.532	-0.055	-0.055	0.000	0.000	0.000	0.000
35	A	454	LYS	1	0.833	0.930	17.127	0.248	0.248	0.000	0.000	0.000	0.000
36	A	455	VAL	0	0.004	-0.002	20.125	-0.025	-0.025	0.000	0.000	0.000	0.000
37	A	456	HIS	1	0.855	0.920	19.626	0.285	0.285	0.000	0.000	0.000	0.000
38	A	457	LEU	0	-0.008	-0.010	24.515	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	458	ILE	0	0.018	0.007	26.720	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	459	GLY	0	0.051	0.025	29.619	0.003	0.003	0.000	0.000	0.000	0.000
41	A	460	ASP	-1	-0.795	-0.869	33.154	-0.096	-0.096	0.000	0.000	0.000	0.000
42	A	461	GLY	0	-0.002	-0.003	36.676	0.001	0.001	0.000	0.000	0.000	0.000
43	A	462	MET	0	-0.024	-0.012	37.368	0.000	0.000	0.000	0.000	0.000	0.000
44	A	463	ALA	0	0.046	0.035	36.076	0.005	0.005	0.000	0.000	0.000	0.000
45	A	464	GLY	0	-0.001	-0.003	37.409	0.001	0.001	0.000	0.000	0.000	0.000
46	A	465	LYS	1	0.839	0.921	31.900	0.118	0.118	0.000	0.000	0.000	0.000
47	A	466	THR	0	0.043	0.011	34.055	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	467	SER	0	0.027	0.014	36.155	0.004	0.004	0.000	0.000	0.000	0.000
49	A	468	LEU	0	-0.023	-0.006	31.053	0.003	0.003	0.000	0.000	0.000	0.000
50	A	469	LEU	0	0.044	0.019	30.227	0.001	0.001	0.000	0.000	0.000	0.000
51	A	470	LYS	1	0.885	0.929	33.021	0.052	0.052	0.000	0.000	0.000	0.000
52	A	471	GLN	0	-0.021	-0.014	35.551	0.006	0.006	0.000	0.000	0.000	0.000
53	A	472	LEU	0	-0.003	0.002	28.915	0.002	0.002	0.000	0.000	0.000	0.000
54	A	473	ILE	0	0.007	0.026	30.829	0.001	0.001	0.000	0.000	0.000	0.000
55	A	474	GLY	0	-0.016	0.008	33.401	0.009	0.009	0.000	0.000	0.000	0.000
56	A	486	GLY	0	0.026	0.011	35.839	0.003	0.003	0.000	0.000	0.000	0.000
57	A	487	LEU	0	-0.045	-0.025	28.547	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	488	ASN	0	-0.078	-0.051	30.840	0.012	0.012	0.000	0.000	0.000	0.000
59	A	489	VAL	0	0.041	0.035	25.305	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	490	VAL	0	-0.053	-0.022	28.039	0.012	0.012	0.000	0.000	0.000	0.000
61	A	491	THR	0	0.034	0.029	23.484	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	492	LYS	1	0.871	0.917	25.431	0.079	0.079	0.000	0.000	0.000	0.000
63	A	493	GLN	0	0.077	0.050	24.260	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	494	ALA	0	0.023	0.005	23.103	0.001	0.001	0.000	0.000	0.000	0.000
65	A	495	PRO	0	0.018	0.010	25.192	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	496	ASN	0	-0.042	-0.022	28.440	0.006	0.006	0.000	0.000	0.000	0.000
67	A	497	ILE	0	-0.032	-0.002	26.434	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	498	LYS	1	0.793	0.879	29.511	0.054	0.054	0.000	0.000	0.000	0.000
69	A	499	GLY	0	0.022	-0.005	30.562	0.004	0.004	0.000	0.000	0.000	0.000
70	A	500	LEU	0	-0.031	-0.018	24.848	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	501	GLU	-1	-0.831	-0.882	27.975	-0.041	-0.041	0.000	0.000	0.000	0.000
72	A	502	ASN	0	-0.032	-0.034	30.189	0.011	0.011	0.000	0.000	0.000	0.000
73	A	503	ASP	-1	-0.851	-0.906	24.425	-0.064	-0.064	0.000	0.000	0.000	0.000
74	A	504	ASP	-1	-0.807	-0.917	24.962	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	505	GLU	-1	-0.915	-0.937	19.646	-0.069	-0.069	0.000	0.000	0.000	0.000
76	A	506	LEU	0	-0.003	-0.012	19.618	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	507	LYS	1	0.791	0.888	20.949	0.011	0.011	0.000	0.000	0.000	0.000
78	A	508	GLU	-1	-0.879	-0.920	19.817	0.048	0.048	0.000	0.000	0.000	0.000
79	A	509	CYS	0	-0.095	-0.030	18.136	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	510	LEU	0	-0.022	-0.009	19.559	0.008	0.008	0.000	0.000	0.000	0.000
81	A	511	PHE	0	0.043	0.006	20.148	-0.030	-0.030	0.000	0.000	0.000	0.000
82	A	512	HIS	0	-0.027	-0.013	20.281	0.022	0.022	0.000	0.000	0.000	0.000
83	A	513	PHE	0	-0.005	-0.008	23.414	-0.021	-0.021	0.000	0.000	0.000	0.000
84	A	514	TRP	0	0.031	0.011	22.524	0.010	0.010	0.000	0.000	0.000	0.000
85	A	515	ASP	-1	-0.836	-0.914	26.342	-0.124	-0.124	0.000	0.000	0.000	0.000
86	A	516	PHE	0	0.035	0.014	24.585	0.006	0.006	0.000	0.000	0.000	0.000
87	A	517	GLY	0	-0.007	-0.002	29.932	0.000	0.000	0.000	0.000	0.000	0.000
88	A	518	GLY	0	0.036	-0.004	31.338	0.001	0.001	0.000	0.000	0.000	0.000
89	A	519	GLN	0	-0.021	0.006	30.388	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	520	GLU	-1	-0.783	-0.878	24.875	-0.169	-0.169	0.000	0.000	0.000	0.000
91	A	521	ILE	0	-0.015	-0.032	25.399	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	522	MET	0	-0.007	0.011	21.503	0.005	0.005	0.000	0.000	0.000	0.000
93	A	523	HIS	0	-0.035	-0.028	20.327	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	524	ALA	0	-0.015	0.001	20.911	-0.019	-0.019	0.000	0.000	0.000	0.000
95	A	525	SER	0	0.008	-0.006	20.189	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	526	HIS	1	0.791	0.884	17.684	0.187	0.187	0.000	0.000	0.000	0.000
97	A	527	GLN	0	0.117	0.071	13.485	0.009	0.009	0.000	0.000	0.000	0.000
98	A	528	PHE	0	-0.020	-0.003	10.731	-0.043	-0.043	0.000	0.000	0.000	0.000
99	A	529	PHE	0	0.051	0.029	14.836	-0.026	-0.026	0.000	0.000	0.000	0.000
100	A	530	MET	0	-0.049	0.005	17.565	0.022	0.022	0.000	0.000	0.000	0.000
101	A	531	THR	0	-0.010	-0.019	15.215	-0.025	-0.025	0.000	0.000	0.000	0.000
102	A	532	ARG	1	0.799	0.884	7.645	1.477	1.477	0.000	0.000	0.000	0.000
103	A	533	SER	0	0.035	0.019	12.618	0.087	0.087	0.000	0.000	0.000	0.000
104	A	534	SER	0	0.007	0.008	14.268	0.102	0.102	0.000	0.000	0.000	0.000
105	A	535	VAL	0	0.002	0.002	17.312	-0.028	-0.028	0.000	0.000	0.000	0.000
106	A	536	TYR	0	-0.053	-0.036	19.756	0.034	0.034	0.000	0.000	0.000	0.000
107	A	537	MET	0	-0.005	-0.010	23.371	0.007	0.007	0.000	0.000	0.000	0.000
108	A	538	LEU	0	0.013	0.015	26.760	0.009	0.009	0.000	0.000	0.000	0.000
109	A	539	LEU	0	-0.064	-0.018	29.482	0.007	0.007	0.000	0.000	0.000	0.000
110	A	540	LEU	0	-0.008	-0.005	32.997	0.000	0.000	0.000	0.000	0.000	0.000
111	A	541	ASP	-1	-0.711	-0.838	36.088	-0.074	-0.074	0.000	0.000	0.000	0.000
112	A	542	SER	0	0.010	-0.002	39.693	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	543	ARG	1	0.761	0.839	41.250	0.071	0.071	0.000	0.000	0.000	0.000
114	A	544	THR	0	0.008	-0.012	38.592	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	545	ASP	-1	-0.775	-0.839	38.453	-0.098	-0.098	0.000	0.000	0.000	0.000
116	A	546	SER	0	0.014	0.000	38.534	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	547	ASN	0	-0.010	-0.026	36.910	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	548	LYS	1	0.805	0.898	33.851	0.091	0.091	0.000	0.000	0.000	0.000
119	A	549	HIS	0	0.023	0.005	32.878	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	550	TYR	0	0.053	0.034	32.310	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	551	TRP	0	0.004	-0.032	30.448	-0.014	-0.014	0.000	0.000	0.000	0.000
122	A	552	LEU	0	-0.015	-0.003	28.390	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	553	ARG	1	0.877	0.949	27.202	0.128	0.128	0.000	0.000	0.000	0.000
124	A	554	HIS	0	-0.032	-0.011	26.826	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	555	ILE	0	-0.004	-0.013	23.275	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	556	GLU	-1	-0.809	-0.852	22.781	-0.247	-0.247	0.000	0.000	0.000	0.000
127	A	557	LYS	1	0.727	0.836	22.204	0.179	0.179	0.000	0.000	0.000	0.000
128	A	558	TYR	0	0.016	0.015	22.597	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	559	GLY	0	0.047	0.028	19.555	-0.025	-0.025	0.000	0.000	0.000	0.000
130	A	560	GLY	0	0.017	0.006	18.310	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	561	LYS	1	0.817	0.891	14.626	0.438	0.438	0.000	0.000	0.000	0.000
132	A	562	SER	0	0.003	0.008	16.214	-0.034	-0.034	0.000	0.000	0.000	0.000
133	A	563	PRO	0	0.010	0.033	15.859	0.049	0.049	0.000	0.000	0.000	0.000
134	A	564	VAL	0	-0.012	-0.010	19.053	0.015	0.015	0.000	0.000	0.000	0.000
135	A	565	ILE	0	-0.010	0.000	22.826	0.008	0.008	0.000	0.000	0.000	0.000
136	A	566	VAL	0	-0.032	-0.012	25.909	0.003	0.003	0.000	0.000	0.000	0.000
137	A	567	VAL	0	0.000	-0.009	29.507	0.008	0.008	0.000	0.000	0.000	0.000
138	A	568	MET	0	-0.032	0.011	32.327	0.004	0.004	0.000	0.000	0.000	0.000
139	A	569	ASN	0	0.022	-0.003	35.811	0.007	0.007	0.000	0.000	0.000	0.000
140	A	570	LYS	1	0.878	0.913	38.145	0.063	0.063	0.000	0.000	0.000	0.000
141	A	571	ILE	0	0.000	0.011	39.187	0.003	0.003	0.000	0.000	0.000	0.000
142	A	572	ASP	-1	-0.945	-0.991	42.511	-0.056	-0.056	0.000	0.000	0.000	0.000
143	A	573	GLU	-1	-0.773	-0.862	45.319	-0.053	-0.053	0.000	0.000	0.000	0.000
144	A	574	ASN	0	-0.051	-0.018	44.859	0.000	0.000	0.000	0.000	0.000	0.000
145	A	575	PRO	0	0.076	0.035	44.410	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	576	SER	0	0.007	0.012	44.265	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	577	TYR	0	-0.055	-0.033	38.020	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	578	ASN	0	0.061	0.027	37.556	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	579	ILE	0	0.014	0.007	33.103	0.001	0.001	0.000	0.000	0.000	0.000
150	A	580	GLU	-1	-0.812	-0.887	36.573	-0.092	-0.092	0.000	0.000	0.000	0.000
151	A	581	GLN	0	-0.025	-0.029	32.667	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	582	LYS	1	0.841	0.907	31.650	0.109	0.109	0.000	0.000	0.000	0.000
153	A	583	LYS	1	0.901	0.923	31.589	0.087	0.087	0.000	0.000	0.000	0.000
154	A	584	ILE	0	0.002	0.006	29.866	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	585	ASN	0	0.059	0.021	25.900	-0.018	-0.018	0.000	0.000	0.000	0.000
156	A	586	GLU	-1	-0.866	-0.905	26.714	-0.138	-0.138	0.000	0.000	0.000	0.000
157	A	587	ARG	1	0.776	0.853	25.805	0.187	0.187	0.000	0.000	0.000	0.000
158	A	588	PHE	0	-0.029	-0.012	25.061	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	589	PRO	0	0.062	0.026	21.900	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	590	ALA	0	0.017	0.014	20.005	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	591	ILE	0	-0.010	-0.003	21.126	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	592	GLU	-1	-0.825	-0.901	19.286	-0.307	-0.307	0.000	0.000	0.000	0.000
163	A	593	ASN	0	-0.039	-0.034	23.586	0.017	0.017	0.000	0.000	0.000	0.000
164	A	594	ARG	1	0.800	0.914	19.352	0.273	0.273	0.000	0.000	0.000	0.000
165	A	595	PHE	0	-0.016	-0.025	26.808	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	596	HIS	0	-0.004	-0.017	28.175	0.014	0.014	0.000	0.000	0.000	0.000
167	A	597	ARG	1	0.835	0.890	32.760	0.072	0.072	0.000	0.000	0.000	0.000
168	A	598	ILE	0	-0.028	-0.001	34.147	0.003	0.003	0.000	0.000	0.000	0.000
169	A	599	SER	0	0.004	-0.035	37.506	0.002	0.002	0.000	0.000	0.000	0.000
170	A	600	CYS	0	-0.026	-0.015	40.011	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	601	LYS	1	0.891	0.947	42.564	0.051	0.051	0.000	0.000	0.000	0.000
172	A	602	ASN	0	-0.030	0.004	39.314	0.003	0.003	0.000	0.000	0.000	0.000
173	A	603	GLY	0	0.029	0.024	39.358	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	604	ASP	-1	-0.842	-0.898	37.292	-0.064	-0.064	0.000	0.000	0.000	0.000
175	A	605	GLY	0	0.030	0.013	35.294	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	606	VAL	0	-0.001	0.001	33.402	0.003	0.003	0.000	0.000	0.000	0.000
177	A	607	GLU	-1	-0.768	-0.895	31.898	-0.064	-0.064	0.000	0.000	0.000	0.000
178	A	608	SER	0	-0.008	-0.023	30.726	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	609	ILE	0	-0.006	0.003	28.303	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	610	ALA	0	0.005	0.015	26.890	-0.013	-0.013	0.000	0.000	0.000	0.000
181	A	611	LYS	1	0.877	0.929	25.315	0.071	0.071	0.000	0.000	0.000	0.000
182	A	612	SER	0	0.010	0.015	24.138	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	613	LEU	0	0.008	-0.002	22.659	-0.021	-0.021	0.000	0.000	0.000	0.000
184	A	614	LYS	1	0.817	0.905	20.876	0.064	0.064	0.000	0.000	0.000	0.000
185	A	615	SER	0	-0.024	-0.006	19.464	-0.022	-0.022	0.000	0.000	0.000	0.000
186	A	616	ALA	0	-0.012	-0.012	18.385	-0.029	-0.029	0.000	0.000	0.000	0.000
187	A	617	VAL	0	-0.028	-0.022	16.603	-0.052	-0.052	0.000	0.000	0.000	0.000
188	A	618	LEU	0	-0.012	-0.009	14.925	-0.042	-0.042	0.000	0.000	0.000	0.000
189	A	619	HIS	0	0.006	0.017	13.783	-0.051	-0.051	0.000	0.000	0.000	0.000
190	A	620	PRO	0	-0.010	-0.020	11.742	-0.055	-0.055	0.000	0.000	0.000	0.000
191	A	621	ASP	-1	-0.887	-0.920	8.716	-1.561	-1.561	0.000	0.000	0.000	0.000
192	A	622	SER	0	-0.044	-0.011	9.626	-0.144	-0.144	0.000	0.000	0.000	0.000
193	A	623	ILE	0	-0.008	-0.020	9.816	-0.106	-0.106	0.000	0.000	0.000	0.000
194	A	624	TYR	0	-0.028	-0.036	10.001	0.022	0.022	0.000	0.000	0.000	0.000
195	A	625	GLY	0	0.004	0.016	7.255	0.160	0.160	0.000	0.000	0.000	0.000
196	A	626	THR	0	-0.077	-0.048	4.637	-0.585	-0.545	-0.001	-0.006	-0.032	0.000
197	A	627	PRO	0	0.014	0.031	4.977	0.068	0.068	0.000	0.000	0.000	0.000
198	A	628	LEU	0	-0.022	-0.017	6.324	0.487	0.487	0.000	0.000	0.000	0.000
199	A	629	ALA	0	0.070	0.038	8.773	-0.022	-0.022	0.000	0.000	0.000	0.000
200	A	630	PRO	0	0.052	0.014	11.649	-0.080	-0.080	0.000	0.000	0.000	0.000
201	A	631	SER	0	0.026	0.013	15.011	-0.039	-0.039	0.000	0.000	0.000	0.000
202	A	632	TRP	0	-0.017	-0.032	7.630	-0.021	-0.021	0.000	0.000	0.000	0.000
203	A	633	ILE	0	-0.013	0.001	12.149	-0.065	-0.065	0.000	0.000	0.000	0.000
204	A	634	LYS	1	0.806	0.882	15.370	-0.130	-0.130	0.000	0.000	0.000	0.000
205	A	635	VAL	0	0.018	0.007	16.109	-0.020	-0.020	0.000	0.000	0.000	0.000
206	A	636	LYS	1	0.894	0.952	15.018	0.029	0.029	0.000	0.000	0.000	0.000
207	A	637	GLU	-1	-0.824	-0.895	17.757	0.045	0.045	0.000	0.000	0.000	0.000
208	A	638	LYS	1	0.887	0.948	20.908	-0.101	-0.101	0.000	0.000	0.000	0.000
209	A	639	LEU	0	0.020	0.008	18.483	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	640	VAL	0	-0.007	0.021	20.082	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	641	GLU	-1	-0.918	-0.942	22.773	-0.013	-0.013	0.000	0.000	0.000	0.000
212	A	642	ALA	0	0.004	0.003	25.577	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	643	THR	0	-0.042	-0.052	23.958	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	644	THR	0	-0.089	-0.059	25.601	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	645	ALA	0	-0.027	0.007	28.144	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	646	GLN	0	-0.084	-0.056	29.926	0.003	0.003	0.000	0.000	0.000	0.000
217	A	647	ARG	1	0.840	0.934	30.209	0.034	0.034	0.000	0.000	0.000	0.000
218	A	648	TYR	0	-0.068	-0.076	27.438	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	649	LEU	0	0.012	0.026	24.734	0.006	0.006	0.000	0.000	0.000	0.000
220	A	650	ASN	0	-0.004	-0.014	27.178	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	651	ARG	1	0.803	0.866	23.391	-0.018	-0.018	0.000	0.000	0.000	0.000
222	A	652	THR	0	0.034	0.000	25.583	0.009	0.009	0.000	0.000	0.000	0.000
223	A	653	GLU	-1	-0.829	-0.883	27.467	0.015	0.015	0.000	0.000	0.000	0.000
224	A	654	VAL	0	0.037	0.014	21.804	0.007	0.007	0.000	0.000	0.000	0.000
225	A	655	GLU	-1	-0.797	-0.883	22.408	0.070	0.070	0.000	0.000	0.000	0.000
226	A	656	LYS	1	0.825	0.904	23.782	-0.047	-0.047	0.000	0.000	0.000	0.000
227	A	657	ILE	0	0.015	0.014	21.356	0.010	0.010	0.000	0.000	0.000	0.000
228	A	658	CYS	0	-0.035	-0.014	19.460	0.010	0.010	0.000	0.000	0.000	0.000
229	A	659	ASN	0	0.051	0.026	20.755	0.029	0.029	0.000	0.000	0.000	0.000
230	A	660	ASP	-1	-0.862	-0.909	23.201	0.082	0.082	0.000	0.000	0.000	0.000
231	A	661	SER	0	-0.062	-0.050	19.431	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	662	GLY	0	-0.002	0.007	19.242	0.025	0.025	0.000	0.000	0.000	0.000
233	A	663	ILE	0	-0.035	-0.002	14.966	0.022	0.022	0.000	0.000	0.000	0.000
234	A	664	THR	0	0.012	-0.025	18.550	-0.021	-0.021	0.000	0.000	0.000	0.000
235	A	665	ASP	-1	-0.821	-0.895	16.052	0.222	0.222	0.000	0.000	0.000	0.000
236	A	666	PRO	0	0.022	-0.008	17.417	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	667	GLY	0	-0.005	0.003	15.500	-0.024	-0.024	0.000	0.000	0.000	0.000
238	A	668	GLU	-1	-0.856	-0.939	12.261	0.363	0.363	0.000	0.000	0.000	0.000
239	A	669	ARG	1	0.813	0.897	13.552	-0.083	-0.083	0.000	0.000	0.000	0.000
240	A	670	LYS	1	0.797	0.904	13.900	-0.141	-0.141	0.000	0.000	0.000	0.000
241	A	671	THR	0	-0.030	-0.013	10.138	-0.047	-0.047	0.000	0.000	0.000	0.000
242	A	672	LEU	0	0.015	0.026	11.430	-0.078	-0.078	0.000	0.000	0.000	0.000
243	A	673	LEU	0	0.016	0.008	12.533	-0.055	-0.055	0.000	0.000	0.000	0.000
244	A	674	GLY	0	0.034	0.014	13.718	-0.035	-0.035	0.000	0.000	0.000	0.000
245	A	675	TYR	0	-0.009	-0.011	8.057	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	676	LEU	0	0.036	0.003	11.256	-0.071	-0.071	0.000	0.000	0.000	0.000
247	A	677	ASN	0	0.079	0.066	14.108	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	678	ASN	0	-0.064	-0.037	10.803	0.043	0.043	0.000	0.000	0.000	0.000
249	A	679	LEU	0	-0.018	-0.010	10.158	-0.042	-0.042	0.000	0.000	0.000	0.000
250	A	680	GLY	0	0.009	-0.010	13.976	0.025	0.025	0.000	0.000	0.000	0.000
251	A	681	ILE	0	-0.131	-0.064	14.093	0.020	0.020	0.000	0.000	0.000	0.000
252	A	682	VAL	0	0.005	0.003	18.013	0.021	0.021	0.000	0.000	0.000	0.000
253	A	683	LEU	0	-0.046	-0.010	18.767	-0.017	-0.017	0.000	0.000	0.000	0.000
254	A	684	TYR	0	-0.007	-0.043	17.295	0.022	0.022	0.000	0.000	0.000	0.000
255	A	685	PHE	0	0.036	0.002	20.152	-0.024	-0.024	0.000	0.000	0.000	0.000
256	A	686	GLU	-1	-0.813	-0.880	17.327	-0.011	-0.011	0.000	0.000	0.000	0.000
257	A	687	ALA	0	-0.018	-0.008	20.929	0.008	0.008	0.000	0.000	0.000	0.000
258	A	688	LEU	0	-0.051	-0.026	22.987	0.003	0.003	0.000	0.000	0.000	0.000
259	A	689	ASP	-1	-0.786	-0.882	23.123	0.010	0.010	0.000	0.000	0.000	0.000
260	A	690	LEU	0	0.037	0.022	25.119	0.008	0.008	0.000	0.000	0.000	0.000
261	A	691	SER	0	0.006	0.015	27.714	0.001	0.001	0.000	0.000	0.000	0.000
262	A	692	GLU	-1	-0.884	-0.951	28.776	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	693	ILE	0	-0.057	-0.033	28.445	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	694	TYR	0	-0.038	0.010	21.853	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	695	VAL	0	-0.014	-0.012	21.152	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	696	LEU	0	-0.017	-0.010	23.447	0.006	0.006	0.000	0.000	0.000	0.000
267	A	697	ASP	-1	-0.727	-0.865	23.725	-0.081	-0.081	0.000	0.000	0.000	0.000
268	A	698	PRO	0	-0.002	-0.010	21.875	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	699	HIS	0	-0.002	0.014	24.649	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	700	TRP	0	-0.011	-0.014	27.936	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	701	VAL	0	0.029	0.038	26.569	0.002	0.002	0.000	0.000	0.000	0.000
272	A	702	THR	0	-0.039	-0.041	26.192	0.000	0.000	0.000	0.000	0.000	0.000
273	A	703	ILE	0	-0.013	-0.012	29.051	0.001	0.001	0.000	0.000	0.000	0.000
274	A	704	GLY	0	0.022	0.022	32.035	0.004	0.004	0.000	0.000	0.000	0.000
275	A	705	VAL	0	0.025	0.000	29.570	0.003	0.003	0.000	0.000	0.000	0.000
276	A	706	TYR	0	0.000	-0.007	30.203	0.003	0.003	0.000	0.000	0.000	0.000
277	A	707	ARG	1	0.842	0.929	34.209	0.053	0.053	0.000	0.000	0.000	0.000
278	A	708	ILE	0	-0.001	0.000	35.645	0.003	0.003	0.000	0.000	0.000	0.000
279	A	709	ILE	0	0.013	0.026	32.404	0.002	0.002	0.000	0.000	0.000	0.000
280	A	710	ASN	0	-0.030	-0.030	36.106	0.002	0.002	0.000	0.000	0.000	0.000
281	A	711	SER	0	-0.004	0.008	39.515	0.004	0.004	0.000	0.000	0.000	0.000
282	A	712	SER	0	-0.046	-0.050	42.209	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	713	LYS	1	0.809	0.900	44.567	0.040	0.040	0.000	0.000	0.000	0.000
284	A	714	THR	0	0.025	0.005	40.117	0.001	0.001	0.000	0.000	0.000	0.000
285	A	715	LYS	1	0.781	0.882	41.882	0.057	0.057	0.000	0.000	0.000	0.000
286	A	716	ASN	0	0.057	0.027	44.151	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	717	GLY	0	0.058	0.027	40.761	0.000	0.000	0.000	0.000	0.000	0.000
288	A	718	HIS	0	-0.018	-0.001	41.248	0.000	0.000	0.000	0.000	0.000	0.000
289	A	719	LEU	0	0.017	0.007	38.334	0.000	0.000	0.000	0.000	0.000	0.000
290	A	720	ASN	0	0.036	0.035	42.211	0.001	0.001	0.000	0.000	0.000	0.000
291	A	721	THR	0	0.025	-0.020	41.175	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	722	SER	0	-0.022	-0.024	42.766	0.001	0.001	0.000	0.000	0.000	0.000
293	A	723	ALA	0	-0.022	-0.002	44.057	0.001	0.001	0.000	0.000	0.000	0.000
294	A	724	LEU	0	0.007	0.009	38.344	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	725	GLY	0	0.037	0.020	41.366	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	726	TYR	0	0.027	-0.021	43.162	0.000	0.000	0.000	0.000	0.000	0.000
297	A	727	ILE	0	-0.024	-0.007	39.949	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	728	LEU	0	-0.028	-0.021	36.373	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	729	ASN	0	-0.075	-0.033	39.707	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	730	GLU	-1	-0.915	-0.940	42.334	-0.027	-0.027	0.000	0.000	0.000	0.000
301	A	731	GLU	-1	-0.759	-0.797	43.419	-0.047	-0.047	0.000	0.000	0.000	0.000
302	A	745	LYS	1	0.982	0.980	36.509	0.038	0.038	0.000	0.000	0.000	0.000
303	A	746	PHE	0	0.020	0.018	31.552	0.001	0.001	0.000	0.000	0.000	0.000
304	A	747	THR	0	0.054	0.037	36.240	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	748	TYR	0	-0.021	-0.033	32.882	0.000	0.000	0.000	0.000	0.000	0.000
306	A	749	THR	0	0.044	0.006	37.193	0.001	0.001	0.000	0.000	0.000	0.000
307	A	750	LEU	0	0.038	0.003	38.324	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	751	LEU	0	0.026	0.015	35.974	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	752	GLU	-1	-0.737	-0.831	33.476	-0.031	-0.031	0.000	0.000	0.000	0.000
310	A	753	GLN	0	-0.076	-0.050	34.296	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	754	ARG	1	0.932	0.967	36.105	0.034	0.034	0.000	0.000	0.000	0.000
312	A	755	TYR	0	0.033	0.013	26.955	-0.005	-0.005	0.000	0.000	0.000	0.000
313	A	756	LEU	0	0.003	0.004	30.884	-0.006	-0.006	0.000	0.000	0.000	0.000
314	A	757	LEU	0	-0.012	-0.005	31.935	-0.006	-0.006	0.000	0.000	0.000	0.000
315	A	758	ASP	-1	-0.832	-0.910	29.823	-0.062	-0.062	0.000	0.000	0.000	0.000
316	A	759	ILE	0	-0.003	0.014	26.583	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	760	MET	0	-0.032	-0.029	27.763	-0.011	-0.011	0.000	0.000	0.000	0.000
318	A	761	LYS	1	0.835	0.913	29.488	0.057	0.057	0.000	0.000	0.000	0.000
319	A	762	GLN	0	0.002	-0.002	23.646	-0.009	-0.009	0.000	0.000	0.000	0.000
320	A	763	PHE	0	-0.058	-0.016	23.808	-0.015	-0.015	0.000	0.000	0.000	0.000
321	A	764	GLU	-1	-0.793	-0.862	25.085	-0.153	-0.153	0.000	0.000	0.000	0.000
322	A	765	LEU	0	-0.001	-0.009	28.533	0.001	0.001	0.000	0.000	0.000	0.000
323	A	766	CYS	0	-0.115	-0.049	31.400	0.008	0.008	0.000	0.000	0.000	0.000
324	A	767	TYR	0	0.038	0.005	32.736	-0.005	-0.005	0.000	0.000	0.000	0.000
325	A	768	ASP	-1	-0.888	-0.948	35.187	-0.042	-0.042	0.000	0.000	0.000	0.000
326	A	769	GLU	-1	-0.752	-0.842	37.922	-0.049	-0.049	0.000	0.000	0.000	0.000
327	A	770	GLY	0	-0.007	0.000	40.854	0.002	0.002	0.000	0.000	0.000	0.000
328	A	771	LYS	1	0.800	0.873	42.409	0.044	0.044	0.000	0.000	0.000	0.000
329	A	772	GLY	0	0.028	0.023	42.280	0.001	0.001	0.000	0.000	0.000	0.000
330	A	773	LEU	0	-0.043	-0.015	42.740	0.000	0.000	0.000	0.000	0.000	0.000
331	A	774	PHE	0	0.046	0.010	34.911	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	775	ILE	0	0.004	0.016	38.510	0.001	0.001	0.000	0.000	0.000	0.000
333	A	776	ILE	0	-0.004	-0.015	35.885	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	777	PRO	0	0.074	0.020	34.926	0.001	0.001	0.000	0.000	0.000	0.000
335	A	778	SER	0	-0.008	-0.010	34.688	0.000	0.000	0.000	0.000	0.000	0.000
336	A	779	ASN	0	-0.106	-0.067	36.758	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	780	LEU	0	-0.016	0.028	39.950	0.004	0.004	0.000	0.000	0.000	0.000
338	A	781	PRO	0	0.012	0.018	42.382	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	782	THR	0	-0.004	-0.014	43.767	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	783	GLN	0	-0.018	0.008	45.378	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	784	ILE	0	-0.001	-0.008	48.041	0.000	0.000	0.000	0.000	0.000	0.000
342	A	785	ASP	-1	-0.821	-0.893	47.166	-0.046	-0.046	0.000	0.000	0.000	0.000
343	A	786	ASN	0	-0.057	-0.036	46.009	0.000	0.000	0.000	0.000	0.000	0.000
344	A	787	GLU	-1	-0.778	-0.900	46.937	-0.046	-0.046	0.000	0.000	0.000	0.000
345	A	788	PRO	0	-0.068	-0.034	47.821	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	789	GLU	-1	-0.822	-0.881	46.519	-0.058	-0.058	0.000	0.000	0.000	0.000
347	A	790	ILE	0	-0.021	-0.002	47.614	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	791	THR	0	0.015	-0.021	50.740	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	792	GLU	-1	-0.842	-0.908	52.266	-0.039	-0.039	0.000	0.000	0.000	0.000
350	A	793	GLY	0	0.003	-0.004	52.762	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	794	GLU	-1	-0.873	-0.934	50.347	-0.045	-0.045	0.000	0.000	0.000	0.000
352	A	795	PRO	0	0.021	0.030	49.182	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	796	LEU	0	-0.019	0.008	42.744	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	797	ARG	1	0.792	0.864	44.459	0.057	0.057	0.000	0.000	0.000	0.000
355	A	798	PHE	0	0.011	-0.008	35.932	0.000	0.000	0.000	0.000	0.000	0.000
356	A	799	ILE	0	0.011	0.011	39.782	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	800	MET	0	-0.012	0.008	31.895	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	801	LYS	1	0.843	0.925	35.553	0.094	0.094	0.000	0.000	0.000	0.000
359	A	802	TYR	0	0.006	-0.017	30.053	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	803	ASP	-1	-0.837	-0.919	29.290	-0.167	-0.167	0.000	0.000	0.000	0.000
361	A	804	TYR	0	-0.026	-0.038	28.594	0.000	0.000	0.000	0.000	0.000	0.000
362	A	805	LEU	0	0.034	0.025	30.740	-0.008	-0.008	0.000	0.000	0.000	0.000
363	A	806	PRO	0	-0.007	0.006	27.991	0.004	0.004	0.000	0.000	0.000	0.000
364	A	807	SER	0	0.005	-0.004	30.426	0.003	0.003	0.000	0.000	0.000	0.000
365	A	808	THR	0	0.007	-0.010	28.214	0.006	0.006	0.000	0.000	0.000	0.000
366	A	809	ILE	0	-0.009	0.005	28.418	0.001	0.001	0.000	0.000	0.000	0.000
367	A	810	ILE	0	0.067	0.031	31.027	0.002	0.002	0.000	0.000	0.000	0.000
368	A	811	PRO	0	-0.015	-0.023	31.860	0.004	0.004	0.000	0.000	0.000	0.000
369	A	812	ARG	1	0.819	0.876	22.858	0.178	0.178	0.000	0.000	0.000	0.000
370	A	813	LEU	0	0.023	0.011	30.367	0.003	0.003	0.000	0.000	0.000	0.000
371	A	814	MET	0	-0.029	0.000	32.563	0.006	0.006	0.000	0.000	0.000	0.000
372	A	815	ILE	0	-0.019	-0.002	30.582	0.006	0.006	0.000	0.000	0.000	0.000
373	A	816	ALA	0	-0.039	-0.010	30.264	0.005	0.005	0.000	0.000	0.000	0.000
374	A	817	MET	0	-0.008	0.002	31.962	0.005	0.005	0.000	0.000	0.000	0.000
375	A	818	GLN	0	-0.023	-0.019	33.298	0.008	0.008	0.000	0.000	0.000	0.000
376	A	819	HIS	0	-0.032	-0.011	35.045	0.004	0.004	0.000	0.000	0.000	0.000
377	A	820	GLN	0	0.020	0.010	38.661	0.002	0.002	0.000	0.000	0.000	0.000
378	A	821	ILE	0	-0.032	0.000	38.679	0.000	0.000	0.000	0.000	0.000	0.000
379	A	822	LEU	0	0.007	0.005	42.294	0.003	0.003	0.000	0.000	0.000	0.000
380	A	823	ASP	-1	-0.897	-0.958	45.972	-0.039	-0.039	0.000	0.000	0.000	0.000
381	A	824	ARG	1	0.742	0.861	43.815	0.052	0.052	0.000	0.000	0.000	0.000
382	A	825	MET	0	-0.002	0.015	45.851	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	826	GLN	0	0.003	-0.027	40.127	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	827	TRP	0	0.026	0.019	41.974	0.002	0.002	0.000	0.000	0.000	0.000
385	A	828	ARG	1	0.797	0.891	39.331	0.068	0.068	0.000	0.000	0.000	0.000
386	A	829	TYR	0	-0.040	-0.025	38.839	-0.004	-0.004	0.000	0.000	0.000	0.000
387	A	830	GLY	0	0.051	0.008	39.489	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	831	MET	0	-0.028	0.002	36.037	0.001	0.001	0.000	0.000	0.000	0.000
389	A	832	VAL	0	0.024	0.019	41.433	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	833	LEU	0	-0.024	-0.008	38.171	0.000	0.000	0.000	0.000	0.000	0.000
391	A	834	LYS	1	0.895	0.935	42.548	0.042	0.042	0.000	0.000	0.000	0.000
392	A	835	SER	0	0.031	0.024	41.607	0.001	0.001	0.000	0.000	0.000	0.000
393	A	836	GLN	0	-0.004	-0.027	43.630	0.000	0.000	0.000	0.000	0.000	0.000
394	A	837	ASP	-1	-0.941	-0.961	40.249	-0.044	-0.044	0.000	0.000	0.000	0.000
395	A	838	HIS	0	-0.010	-0.019	39.525	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	839	GLU	-1	-0.829	-0.906	44.806	-0.035	-0.035	0.000	0.000	0.000	0.000
397	A	840	GLY	0	-0.025	0.000	47.137	0.002	0.002	0.000	0.000	0.000	0.000
398	A	841	ALA	0	-0.020	0.003	44.886	0.000	0.000	0.000	0.000	0.000	0.000
399	A	842	LEU	0	-0.026	-0.011	45.918	0.000	0.000	0.000	0.000	0.000	0.000
400	A	843	ALA	0	0.023	0.006	42.296	0.000	0.000	0.000	0.000	0.000	0.000
401	A	844	LYN	0	-0.009	0.017	43.595	0.000	0.000	0.000	0.000	0.000	0.000
402	A	845	VAL	0	-0.004	-0.011	36.901	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	846	VAL	0	-0.006	0.007	40.332	0.000	0.000	0.000	0.000	0.000	0.000
404	A	847	ALA	0	-0.002	-0.008	37.462	-0.004	-0.004	0.000	0.000	0.000	0.000
405	A	848	GLU	-1	-0.824	-0.905	39.255	-0.070	-0.070	0.000	0.000	0.000	0.000
406	A	849	THR	0	0.003	-0.006	38.302	-0.006	-0.006	0.000	0.000	0.000	0.000
407	A	850	LYS	1	0.755	0.855	39.517	0.067	0.067	0.000	0.000	0.000	0.000
408	A	851	ASP	-1	-0.824	-0.895	40.840	-0.076	-0.076	0.000	0.000	0.000	0.000
409	A	852	SER	0	-0.004	-0.004	35.140	-0.005	-0.005	0.000	0.000	0.000	0.000
410	A	853	THR	0	-0.037	-0.031	36.271	-0.004	-0.004	0.000	0.000	0.000	0.000
411	A	854	ILE	0	0.020	0.027	34.231	0.001	0.001	0.000	0.000	0.000	0.000
412	A	855	THR	0	-0.023	-0.018	37.445	0.000	0.000	0.000	0.000	0.000	0.000
413	A	856	ILE	0	-0.002	0.005	36.400	0.000	0.000	0.000	0.000	0.000	0.000
414	A	857	ALA	0	0.022	0.017	40.961	0.001	0.001	0.000	0.000	0.000	0.000
415	A	858	ILE	0	-0.022	0.003	40.713	0.000	0.000	0.000	0.000	0.000	0.000
416	A	859	GLN	0	-0.009	-0.014	45.349	0.000	0.000	0.000	0.000	0.000	0.000
417	A	860	GLY	0	0.067	0.024	47.550	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	861	GLU	-1	-0.810	-0.907	49.478	-0.039	-0.039	0.000	0.000	0.000	0.000
419	A	862	PRO	0	0.021	-0.019	47.867	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	863	ARG	1	0.747	0.868	45.175	0.035	0.035	0.000	0.000	0.000	0.000
421	A	864	CYS	0	0.014	0.020	43.975	-0.002	-0.002	0.000	0.000	0.000	0.000
422	A	865	LYS	1	0.817	0.923	43.315	0.043	0.043	0.000	0.000	0.000	0.000
423	A	866	ARG	1	0.877	0.939	41.651	0.047	0.047	0.000	0.000	0.000	0.000
424	A	867	GLU	-1	-0.872	-0.927	39.355	-0.053	-0.053	0.000	0.000	0.000	0.000
425	A	868	TYR	0	0.018	0.009	38.355	-0.004	-0.004	0.000	0.000	0.000	0.000
426	A	869	LEU	0	0.016	0.001	38.022	-0.004	-0.004	0.000	0.000	0.000	0.000
427	A	870	SER	0	-0.084	-0.058	35.371	-0.006	-0.006	0.000	0.000	0.000	0.000
428	A	871	ILE	0	0.027	0.010	33.605	-0.007	-0.007	0.000	0.000	0.000	0.000
429	A	872	ILE	0	0.033	0.016	33.178	-0.007	-0.007	0.000	0.000	0.000	0.000
430	A	873	TRP	0	-0.012	-0.020	33.357	-0.008	-0.008	0.000	0.000	0.000	0.000
431	A	874	TYR	0	-0.030	-0.009	25.321	-0.010	-0.010	0.000	0.000	0.000	0.000
432	A	875	GLU	-1	-0.747	-0.867	28.747	-0.121	-0.121	0.000	0.000	0.000	0.000
433	A	876	ILE	0	0.014	0.010	28.814	-0.010	-0.010	0.000	0.000	0.000	0.000
434	A	877	LYS	1	0.789	0.897	26.931	0.112	0.112	0.000	0.000	0.000	0.000
435	A	878	LYS	1	0.811	0.892	24.321	0.102	0.102	0.000	0.000	0.000	0.000
436	A	879	ILE	0	-0.001	0.003	24.037	-0.018	-0.018	0.000	0.000	0.000	0.000
437	A	880	ASN	0	0.023	-0.002	24.949	-0.014	-0.014	0.000	0.000	0.000	0.000
438	A	881	ALA	0	0.000	0.001	21.282	-0.015	-0.015	0.000	0.000	0.000	0.000
439	A	882	ASN	0	-0.046	-0.007	20.416	-0.032	-0.032	0.000	0.000	0.000	0.000
440	A	883	PHE	0	-0.032	-0.017	21.036	-0.016	-0.016	0.000	0.000	0.000	0.000
441	A	884	THR	0	-0.010	-0.004	17.866	0.010	0.010	0.000	0.000	0.000	0.000
442	A	885	ASN	0	0.013	-0.001	20.254	-0.033	-0.033	0.000	0.000	0.000	0.000
443	A	886	LEU	0	-0.019	0.011	22.668	0.021	0.021	0.000	0.000	0.000	0.000
444	A	887	ASP	-1	-0.841	-0.883	25.879	-0.146	-0.146	0.000	0.000	0.000	0.000
445	A	888	VAL	0	-0.010	-0.015	28.483	0.008	0.008	0.000	0.000	0.000	0.000
446	A	889	LYS	1	0.803	0.895	30.976	0.130	0.130	0.000	0.000	0.000	0.000
447	A	890	GLU	-1	-0.801	-0.889	32.743	-0.115	-0.115	0.000	0.000	0.000	0.000
448	A	891	PHE	0	-0.019	-0.019	36.412	0.002	0.002	0.000	0.000	0.000	0.000
449	A	892	ILE	0	0.053	0.029	40.230	0.000	0.000	0.000	0.000	0.000	0.000
450	A	893	PRO	0	0.017	0.014	43.343	0.000	0.000	0.000	0.000	0.000	0.000
451	A	894	LEU	0	0.015	0.005	46.838	0.002	0.002	0.000	0.000	0.000	0.000
452	A	895	PRO	0	-0.005	-0.016	49.358	0.002	0.002	0.000	0.000	0.000	0.000
453	A	896	GLY	0	-0.016	-0.016	52.276	0.002	0.002	0.000	0.000	0.000	0.000
454	A	897	HIS	0	-0.006	-0.001	52.620	0.001	0.001	0.000	0.000	0.000	0.000
455	A	898	PRO	0	0.014	0.004	50.352	-0.002	-0.002	0.000	0.000	0.000	0.000
456	A	899	ASP	-1	-0.879	-0.940	48.728	-0.056	-0.056	0.000	0.000	0.000	0.000
457	A	900	GLU	-1	-0.824	-0.879	48.314	-0.059	-0.059	0.000	0.000	0.000	0.000
458	A	901	LEU	0	-0.041	-0.019	42.879	0.000	0.000	0.000	0.000	0.000	0.000
459	A	902	VAL	0	0.011	0.014	43.058	0.000	0.000	0.000	0.000	0.000	0.000
460	A	903	GLU	-1	-0.809	-0.907	35.353	-0.107	-0.107	0.000	0.000	0.000	0.000
461	A	904	TYR	0	0.043	0.002	34.724	0.001	0.001	0.000	0.000	0.000	0.000
462	A	905	LYS	1	0.821	0.884	32.129	0.117	0.117	0.000	0.000	0.000	0.000
463	A	906	GLU	-1	-0.912	-0.953	36.975	-0.067	-0.067	0.000	0.000	0.000	0.000
464	A	907	LEU	0	0.047	0.021	40.267	0.003	0.003	0.000	0.000	0.000	0.000
465	A	908	LEU	0	-0.001	0.006	35.676	0.002	0.002	0.000	0.000	0.000	0.000
466	A	909	GLY	0	0.016	0.019	38.935	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	910	LEU	0	-0.016	-0.023	39.866	0.003	0.003	0.000	0.000	0.000	0.000
468	A	911	GLU	-1	-0.828	-0.910	39.818	-0.064	-0.064	0.000	0.000	0.000	0.000
469	A	912	LYS	1	0.806	0.893	35.749	0.079	0.079	0.000	0.000	0.000	0.000
470	A	913	MET	0	-0.075	-0.028	41.265	0.001	0.001	0.000	0.000	0.000	0.000
471	A	914	GLY	0	0.000	0.016	43.869	0.003	0.003	0.000	0.000	0.000	0.000
472	A	915	ARG	1	0.852	0.921	46.171	0.053	0.053	0.000	0.000	0.000	0.000
473	A	916	ASP	-1	-0.693	-0.808	47.100	-0.048	-0.048	0.000	0.000	0.000	0.000
474	A	917	ARG	1	0.909	0.960	49.408	0.039	0.039	0.000	0.000	0.000	0.000
475	A	918	TYR	0	0.075	0.053	45.919	0.000	0.000	0.000	0.000	0.000	0.000
476	A	919	VAL	0	-0.029	-0.037	49.210	0.003	0.003	0.000	0.000	0.000	0.000
477	A	920	SER	0	0.034	0.035	50.804	-0.002	-0.002	0.000	0.000	0.000	0.000
478	A	921	GLY	0	0.030	0.001	51.852	0.002	0.002	0.000	0.000	0.000	0.000
479	A	922	LYS	1	0.809	0.881	49.630	0.058	0.058	0.000	0.000	0.000	0.000
480	A	923	LEU	0	-0.029	-0.014	52.937	0.000	0.000	0.000	0.000	0.000	0.000
481	A	924	GLU	-1	-0.967	-0.970	56.052	-0.036	-0.036	0.000	0.000	0.000	0.000
482	A	925	LYS	1	0.880	0.967	54.995	0.044	0.044	0.000	0.000	0.000	0.000
483	A	926	VAL	0	-0.037	-0.022	53.708	-0.002	-0.002	0.000	0.000	0.000	0.000
484	A	927	PHE	0	-0.021	-0.038	50.553	0.001	0.001	0.000	0.000	0.000	0.000
485	A	928	SER	0	-0.052	-0.033	51.195	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	929	VAL	0	0.010	-0.011	44.754	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	930	SER	0	0.019	-0.006	46.469	-0.001	-0.001	0.000	0.000	0.000	0.000
488	A	931	LYS	1	0.873	0.950	47.160	0.045	0.045	0.000	0.000	0.000	0.000
489	A	932	MET	0	-0.032	-0.024	45.754	0.001	0.001	0.000	0.000	0.000	0.000
490	A	933	LEU	0	0.019	0.025	40.285	-0.002	-0.002	0.000	0.000	0.000	0.000
491	A	934	ASP	-1	-0.841	-0.944	42.850	-0.053	-0.053	0.000	0.000	0.000	0.000
492	A	935	SER	0	-0.129	-0.067	45.040	0.001	0.001	0.000	0.000	0.000	0.000
493	A	936	VAL	0	0.003	-0.002	39.401	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	937	ILE	0	-0.024	-0.023	36.359	-0.002	-0.002	0.000	0.000	0.000	0.000
495	A	938	SER	0	-0.033	0.002	39.790	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:420:PRO)