FMO DATABASE

FMODB ID: NNLGQ

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	495
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9903195.088243
FMO2-HF: Nuclear repulsion	9704114.488016
FMO2-HF: Total energy	-199080.600227
FMO2-MP2: Total energy	-199662.041723

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.
-6.084	1.523	4.091	-4.379	-7.319	-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 : 0.006 / 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	-0.038	-0.026	3.518	-1.758	0.389	0.018	-1.184	-0.982	0.002
4	A	423	VAL	0	0.049	0.019	3.793	0.264	0.607	0.004	-0.051	-0.296	0.000
5	A	424	LYS	1	0.833	0.921	2.257	0.440	1.478	1.650	-0.749	-1.938	-0.001
6	A	425	GLN	0	0.013	0.001	4.785	-0.019	0.025	-0.001	-0.014	-0.029	0.000
7	A	426	GLY	0	0.098	0.047	8.591	0.041	0.041	0.000	0.000	0.000	0.000
8	A	427	LYS	1	0.938	0.965	8.156	-0.203	-0.203	0.000	0.000	0.000	0.000
9	A	428	GLU	-1	-0.806	-0.920	8.868	0.361	0.361	0.000	0.000	0.000	0.000
10	A	429	ALA	0	0.076	0.034	8.079	0.048	0.048	0.000	0.000	0.000	0.000
11	A	430	VAL	0	-0.036	-0.011	3.573	-0.215	0.091	0.007	-0.057	-0.256	0.000
12	A	431	ARG	1	0.871	0.932	5.304	-0.463	-0.463	0.000	0.000	0.000	0.000
13	A	432	GLN	0	0.007	0.002	8.021	0.159	0.159	0.000	0.000	0.000	0.000
14	A	433	TYR	0	-0.034	-0.009	2.389	-2.250	0.018	1.538	-1.758	-2.048	-0.009
15	A	434	PHE	0	0.006	-0.009	2.353	-1.825	-0.521	0.877	-0.547	-1.634	-0.003
16	A	435	GLN	0	0.035	0.028	6.750	-0.122	-0.122	0.000	0.000	0.000	0.000
17	A	436	SER	0	0.006	0.002	8.671	-0.093	-0.093	0.000	0.000	0.000	0.000
18	A	437	ILE	0	-0.011	-0.011	5.862	-0.074	-0.074	0.000	0.000	0.000	0.000
19	A	438	GLU	-1	-0.877	-0.905	9.965	1.014	1.014	0.000	0.000	0.000	0.000
20	A	439	GLU	-1	-0.829	-0.905	12.145	0.302	0.302	0.000	0.000	0.000	0.000
21	A	440	ALA	0	0.036	0.030	12.809	-0.059	-0.059	0.000	0.000	0.000	0.000
22	A	441	ARG	1	0.802	0.882	10.374	-1.066	-1.066	0.000	0.000	0.000	0.000
23	A	442	SER	0	-0.063	-0.043	14.906	-0.073	-0.073	0.000	0.000	0.000	0.000
24	A	443	LYS	1	0.793	0.894	17.686	-0.410	-0.410	0.000	0.000	0.000	0.000
25	A	444	GLY	0	-0.033	-0.005	18.654	-0.035	-0.035	0.000	0.000	0.000	0.000
26	A	445	GLU	-1	-0.923	-0.966	16.108	0.287	0.287	0.000	0.000	0.000	0.000
27	A	446	ALA	0	-0.030	-0.015	15.514	0.061	0.061	0.000	0.000	0.000	0.000
28	A	447	LEU	0	-0.028	-0.026	8.898	0.008	0.008	0.000	0.000	0.000	0.000
29	A	448	VAL	0	0.023	0.031	12.278	-0.072	-0.072	0.000	0.000	0.000	0.000
30	A	449	HIS	0	0.058	0.023	9.219	-0.020	-0.020	0.000	0.000	0.000	0.000
31	A	450	LEU	0	0.003	-0.019	10.485	0.032	0.032	0.000	0.000	0.000	0.000
32	A	451	GLN	0	-0.008	0.012	13.019	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	452	GLU	-1	-0.783	-0.883	15.057	-0.143	-0.143	0.000	0.000	0.000	0.000
34	A	453	ILE	0	0.006	0.011	15.650	-0.061	-0.061	0.000	0.000	0.000	0.000
35	A	454	LYS	1	0.883	0.948	17.050	0.290	0.290	0.000	0.000	0.000	0.000
36	A	455	VAL	0	0.002	-0.001	20.185	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	456	HIS	1	0.858	0.920	19.879	0.299	0.299	0.000	0.000	0.000	0.000
38	A	457	LEU	0	0.000	0.000	24.942	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	458	ILE	0	0.017	0.016	26.765	0.002	0.002	0.000	0.000	0.000	0.000
40	A	459	GLY	0	0.047	0.004	29.780	0.003	0.003	0.000	0.000	0.000	0.000
41	A	460	ASP	-1	-0.784	-0.861	33.470	-0.102	-0.102	0.000	0.000	0.000	0.000
42	A	461	GLY	0	0.009	-0.005	36.919	0.002	0.002	0.000	0.000	0.000	0.000
43	A	462	MET	0	-0.059	0.001	37.095	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	463	ALA	0	0.065	0.045	36.539	0.005	0.005	0.000	0.000	0.000	0.000
45	A	464	GLY	0	-0.004	-0.021	37.848	0.000	0.000	0.000	0.000	0.000	0.000
46	A	465	LYS	1	0.895	0.943	31.912	0.124	0.124	0.000	0.000	0.000	0.000
47	A	466	THR	0	0.036	0.000	34.203	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	467	SER	0	-0.007	-0.001	36.533	0.003	0.003	0.000	0.000	0.000	0.000
49	A	468	LEU	0	0.009	0.006	31.111	0.003	0.003	0.000	0.000	0.000	0.000
50	A	469	LEU	0	0.048	0.019	30.510	0.000	0.000	0.000	0.000	0.000	0.000
51	A	470	LYS	1	0.878	0.937	33.450	0.062	0.062	0.000	0.000	0.000	0.000
52	A	471	GLN	0	-0.024	-0.020	35.807	0.005	0.005	0.000	0.000	0.000	0.000
53	A	472	LEU	0	-0.015	0.001	29.265	0.002	0.002	0.000	0.000	0.000	0.000
54	A	473	ILE	0	0.001	0.013	30.993	0.001	0.001	0.000	0.000	0.000	0.000
55	A	474	GLY	0	0.014	0.020	33.417	0.008	0.008	0.000	0.000	0.000	0.000
56	A	486	GLY	0	0.004	0.001	35.264	0.003	0.003	0.000	0.000	0.000	0.000
57	A	487	LEU	0	-0.035	-0.007	28.539	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	488	ASN	0	-0.051	-0.055	30.622	0.011	0.011	0.000	0.000	0.000	0.000
59	A	489	VAL	0	0.018	0.032	25.114	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	490	VAL	0	-0.034	-0.008	28.052	0.013	0.013	0.000	0.000	0.000	0.000
61	A	491	THR	0	0.022	0.014	23.620	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	492	LYS	1	0.861	0.916	25.753	0.096	0.096	0.000	0.000	0.000	0.000
63	A	493	GLN	0	0.082	0.049	24.573	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	494	ALA	0	0.034	0.004	23.230	0.004	0.004	0.000	0.000	0.000	0.000
65	A	495	PRO	0	0.022	0.021	25.349	0.000	0.000	0.000	0.000	0.000	0.000
66	A	496	ASN	0	-0.048	-0.034	28.503	0.005	0.005	0.000	0.000	0.000	0.000
67	A	497	ILE	0	-0.054	-0.011	26.676	0.000	0.000	0.000	0.000	0.000	0.000
68	A	498	LYS	1	0.803	0.891	29.681	0.069	0.069	0.000	0.000	0.000	0.000
69	A	499	GLY	0	-0.037	-0.044	30.525	0.004	0.004	0.000	0.000	0.000	0.000
70	A	500	LEU	0	-0.035	-0.013	25.157	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	501	GLU	-1	-0.816	-0.887	28.188	-0.063	-0.063	0.000	0.000	0.000	0.000
72	A	502	ASN	0	-0.052	-0.041	30.194	0.009	0.009	0.000	0.000	0.000	0.000
73	A	503	ASP	-1	-0.880	-0.949	24.450	-0.098	-0.098	0.000	0.000	0.000	0.000
74	A	504	ASP	-1	-0.853	-0.921	25.126	-0.037	-0.037	0.000	0.000	0.000	0.000
75	A	505	GLU	-1	-0.883	-0.919	19.646	-0.125	-0.125	0.000	0.000	0.000	0.000
76	A	506	LEU	0	-0.004	-0.011	19.842	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	507	LYS	1	0.878	0.922	21.201	0.040	0.040	0.000	0.000	0.000	0.000
78	A	508	GLU	-1	-0.923	-0.943	19.849	0.000	0.000	0.000	0.000	0.000	0.000
79	A	509	CYS	0	-0.073	-0.006	18.240	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	510	LEU	0	-0.001	-0.005	19.653	0.013	0.013	0.000	0.000	0.000	0.000
81	A	511	PHE	0	0.011	-0.010	20.417	-0.033	-0.033	0.000	0.000	0.000	0.000
82	A	512	HIS	0	-0.013	0.001	20.251	0.025	0.025	0.000	0.000	0.000	0.000
83	A	513	PHE	0	-0.002	-0.012	23.326	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	514	TRP	0	0.019	0.002	22.273	0.014	0.014	0.000	0.000	0.000	0.000
85	A	515	ASP	-1	-0.847	-0.922	26.312	-0.132	-0.132	0.000	0.000	0.000	0.000
86	A	516	PHE	0	0.014	0.004	24.287	0.008	0.008	0.000	0.000	0.000	0.000
87	A	517	GLY	0	-0.026	-0.017	29.597	0.003	0.003	0.000	0.000	0.000	0.000
88	A	518	GLY	0	0.066	0.018	31.075	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	519	GLN	0	-0.033	-0.001	30.765	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	520	GLU	-1	-0.802	-0.901	25.235	-0.180	-0.180	0.000	0.000	0.000	0.000
91	A	521	ILE	0	-0.021	-0.030	25.921	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	522	MET	0	-0.024	-0.001	21.544	0.008	0.008	0.000	0.000	0.000	0.000
93	A	523	HIS	0	-0.009	0.002	20.933	-0.019	-0.019	0.000	0.000	0.000	0.000
94	A	524	ALA	0	-0.008	0.010	20.966	-0.019	-0.019	0.000	0.000	0.000	0.000
95	A	525	SER	0	0.017	0.021	20.666	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	526	HIS	1	0.763	0.868	17.644	0.198	0.198	0.000	0.000	0.000	0.000
97	A	527	GLN	0	0.120	0.053	13.090	0.001	0.001	0.000	0.000	0.000	0.000
98	A	528	PHE	0	0.005	-0.003	10.529	-0.032	-0.032	0.000	0.000	0.000	0.000
99	A	529	PHE	0	0.058	0.042	14.727	-0.021	-0.021	0.000	0.000	0.000	0.000
100	A	530	MET	0	-0.048	0.002	17.258	0.013	0.013	0.000	0.000	0.000	0.000
101	A	531	THR	0	-0.004	-0.002	15.447	-0.030	-0.030	0.000	0.000	0.000	0.000
102	A	532	ARG	1	0.772	0.866	7.922	1.568	1.568	0.000	0.000	0.000	0.000
103	A	533	SER	0	0.033	0.015	13.014	0.088	0.088	0.000	0.000	0.000	0.000
104	A	534	SER	0	0.001	0.006	14.461	0.104	0.104	0.000	0.000	0.000	0.000
105	A	535	VAL	0	0.007	0.002	17.863	-0.021	-0.021	0.000	0.000	0.000	0.000
106	A	536	TYR	0	-0.061	-0.042	19.960	0.037	0.037	0.000	0.000	0.000	0.000
107	A	537	MET	0	0.006	-0.001	23.636	0.006	0.006	0.000	0.000	0.000	0.000
108	A	538	LEU	0	-0.008	0.005	26.847	0.010	0.010	0.000	0.000	0.000	0.000
109	A	539	LEU	0	-0.027	0.000	29.748	0.006	0.006	0.000	0.000	0.000	0.000
110	A	540	LEU	0	-0.010	0.000	33.166	0.002	0.002	0.000	0.000	0.000	0.000
111	A	541	ASP	-1	-0.729	-0.842	36.157	-0.079	-0.079	0.000	0.000	0.000	0.000
112	A	542	SER	0	0.018	0.005	39.777	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	543	ARG	1	0.796	0.858	41.587	0.076	0.076	0.000	0.000	0.000	0.000
114	A	544	THR	0	-0.013	-0.025	39.058	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	545	ASP	-1	-0.766	-0.828	39.112	-0.102	-0.102	0.000	0.000	0.000	0.000
116	A	546	SER	0	0.017	0.001	38.842	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	547	ASN	0	-0.040	-0.030	37.182	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	548	LYS	1	0.805	0.893	34.331	0.096	0.096	0.000	0.000	0.000	0.000
119	A	549	HIS	0	0.006	-0.009	33.266	-0.016	-0.016	0.000	0.000	0.000	0.000
120	A	550	TYR	0	0.072	0.039	32.612	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	551	TRP	0	0.000	-0.029	30.815	-0.014	-0.014	0.000	0.000	0.000	0.000
122	A	552	LEU	0	-0.026	-0.008	28.961	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	553	ARG	1	0.910	0.962	27.588	0.131	0.131	0.000	0.000	0.000	0.000
124	A	554	HIS	0	-0.032	-0.011	27.128	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	555	ILE	0	-0.014	-0.020	23.762	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	556	GLU	-1	-0.840	-0.881	23.250	-0.245	-0.245	0.000	0.000	0.000	0.000
127	A	557	LYS	1	0.768	0.881	22.377	0.176	0.176	0.000	0.000	0.000	0.000
128	A	558	TYR	0	-0.007	0.010	22.757	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	559	GLY	0	0.042	0.018	19.551	-0.027	-0.027	0.000	0.000	0.000	0.000
130	A	560	GLY	0	-0.016	-0.021	17.346	0.011	0.011	0.000	0.000	0.000	0.000
131	A	561	LYS	1	0.864	0.937	14.962	0.450	0.450	0.000	0.000	0.000	0.000
132	A	562	SER	0	0.033	0.015	16.763	-0.033	-0.033	0.000	0.000	0.000	0.000
133	A	563	PRO	0	0.024	0.030	16.450	0.046	0.046	0.000	0.000	0.000	0.000
134	A	564	VAL	0	0.000	0.000	19.609	0.014	0.014	0.000	0.000	0.000	0.000
135	A	565	ILE	0	-0.040	-0.024	23.338	0.007	0.007	0.000	0.000	0.000	0.000
136	A	566	VAL	0	-0.015	-0.006	26.198	0.007	0.007	0.000	0.000	0.000	0.000
137	A	567	VAL	0	0.001	-0.009	29.780	0.008	0.008	0.000	0.000	0.000	0.000
138	A	568	MET	0	-0.057	-0.009	32.444	0.004	0.004	0.000	0.000	0.000	0.000
139	A	569	ASN	0	0.034	-0.008	35.968	0.008	0.008	0.000	0.000	0.000	0.000
140	A	570	LYS	1	0.851	0.914	38.325	0.070	0.070	0.000	0.000	0.000	0.000
141	A	571	ILE	0	0.004	0.009	39.329	0.004	0.004	0.000	0.000	0.000	0.000
142	A	572	ASP	-1	-0.929	-0.989	42.565	-0.062	-0.062	0.000	0.000	0.000	0.000
143	A	573	GLU	-1	-0.795	-0.879	45.641	-0.060	-0.060	0.000	0.000	0.000	0.000
144	A	574	ASN	0	-0.052	-0.022	45.256	0.000	0.000	0.000	0.000	0.000	0.000
145	A	575	PRO	0	0.089	0.044	44.866	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	576	SER	0	0.001	0.007	44.583	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	577	TYR	0	-0.037	-0.031	38.738	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	578	ASN	0	0.054	0.028	37.917	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	579	ILE	0	0.035	0.016	33.519	0.001	0.001	0.000	0.000	0.000	0.000
150	A	580	GLU	-1	-0.821	-0.889	37.133	-0.096	-0.096	0.000	0.000	0.000	0.000
151	A	581	GLN	0	-0.005	-0.011	33.303	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	582	LYS	1	0.869	0.934	32.401	0.116	0.116	0.000	0.000	0.000	0.000
153	A	583	LYS	1	0.872	0.911	31.942	0.089	0.089	0.000	0.000	0.000	0.000
154	A	584	ILE	0	0.010	-0.002	30.361	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	585	ASN	0	0.035	0.009	26.662	-0.018	-0.018	0.000	0.000	0.000	0.000
156	A	586	GLU	-1	-0.878	-0.924	27.088	-0.143	-0.143	0.000	0.000	0.000	0.000
157	A	587	ARG	1	0.771	0.843	26.097	0.186	0.186	0.000	0.000	0.000	0.000
158	A	588	PHE	0	-0.011	-0.003	25.296	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	589	PRO	0	0.048	0.022	22.075	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	590	ALA	0	0.015	0.019	20.511	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	591	ILE	0	-0.012	-0.008	21.736	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	592	GLU	-1	-0.853	-0.910	19.784	-0.322	-0.322	0.000	0.000	0.000	0.000
163	A	593	ASN	0	-0.038	-0.036	24.294	0.014	0.014	0.000	0.000	0.000	0.000
164	A	594	ARG	1	0.801	0.908	19.898	0.294	0.294	0.000	0.000	0.000	0.000
165	A	595	PHE	0	-0.019	-0.016	27.389	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	596	HIS	0	-0.004	-0.015	28.475	0.015	0.015	0.000	0.000	0.000	0.000
167	A	597	ARG	1	0.831	0.901	33.198	0.081	0.081	0.000	0.000	0.000	0.000
168	A	598	ILE	0	0.005	0.009	34.437	0.003	0.003	0.000	0.000	0.000	0.000
169	A	599	SER	0	0.004	-0.037	37.843	0.002	0.002	0.000	0.000	0.000	0.000
170	A	600	CYS	0	-0.063	-0.034	40.642	0.000	0.000	0.000	0.000	0.000	0.000
171	A	601	LYS	1	0.922	0.986	42.616	0.058	0.058	0.000	0.000	0.000	0.000
172	A	602	ASN	0	-0.038	-0.010	39.755	0.002	0.002	0.000	0.000	0.000	0.000
173	A	603	GLY	0	0.042	0.029	39.702	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	604	ASP	-1	-0.863	-0.907	37.942	-0.074	-0.074	0.000	0.000	0.000	0.000
175	A	605	GLY	0	0.034	0.012	35.610	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	606	VAL	0	0.035	0.019	33.884	0.002	0.002	0.000	0.000	0.000	0.000
177	A	607	GLU	-1	-0.833	-0.929	32.284	-0.078	-0.078	0.000	0.000	0.000	0.000
178	A	608	SER	0	-0.019	-0.023	31.026	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	609	ILE	0	0.011	0.008	28.449	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	610	ALA	0	0.020	0.019	27.061	-0.014	-0.014	0.000	0.000	0.000	0.000
181	A	611	LYS	1	0.910	0.958	25.645	0.091	0.091	0.000	0.000	0.000	0.000
182	A	612	SER	0	0.002	0.014	24.320	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	613	LEU	0	0.015	0.004	22.852	-0.023	-0.023	0.000	0.000	0.000	0.000
184	A	614	LYS	1	0.839	0.927	21.146	0.114	0.114	0.000	0.000	0.000	0.000
185	A	615	SER	0	-0.033	-0.019	19.758	-0.024	-0.024	0.000	0.000	0.000	0.000
186	A	616	ALA	0	-0.028	-0.019	18.715	-0.031	-0.031	0.000	0.000	0.000	0.000
187	A	617	VAL	0	-0.007	-0.007	16.594	-0.057	-0.057	0.000	0.000	0.000	0.000
188	A	618	LEU	0	-0.012	-0.005	14.979	-0.052	-0.052	0.000	0.000	0.000	0.000
189	A	619	HIS	0	0.004	0.019	13.913	-0.070	-0.070	0.000	0.000	0.000	0.000
190	A	620	PRO	0	-0.013	-0.012	11.985	-0.070	-0.070	0.000	0.000	0.000	0.000
191	A	621	ASP	-1	-0.885	-0.932	8.972	-1.607	-1.607	0.000	0.000	0.000	0.000
192	A	622	SER	0	-0.035	-0.005	9.632	-0.174	-0.174	0.000	0.000	0.000	0.000
193	A	623	ILE	0	-0.006	-0.015	10.000	-0.105	-0.105	0.000	0.000	0.000	0.000
194	A	624	TYR	0	-0.018	-0.038	9.629	-0.045	-0.045	0.000	0.000	0.000	0.000
195	A	625	GLY	0	0.018	0.029	7.425	0.166	0.166	0.000	0.000	0.000	0.000
196	A	626	THR	0	-0.068	-0.034	4.126	-0.813	-0.732	-0.001	-0.016	-0.065	0.000
197	A	627	PRO	0	0.019	0.030	4.617	0.118	0.194	-0.001	-0.003	-0.071	0.000
198	A	628	LEU	0	-0.011	-0.007	6.305	0.425	0.425	0.000	0.000	0.000	0.000
199	A	629	ALA	0	0.051	0.028	8.715	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	630	PRO	0	0.061	0.009	11.420	-0.084	-0.084	0.000	0.000	0.000	0.000
201	A	631	SER	0	0.041	0.024	14.344	-0.046	-0.046	0.000	0.000	0.000	0.000
202	A	632	TRP	0	0.001	-0.016	7.471	-0.038	-0.038	0.000	0.000	0.000	0.000
203	A	633	ILE	0	-0.013	0.004	12.102	-0.063	-0.063	0.000	0.000	0.000	0.000
204	A	634	LYS	1	0.817	0.887	15.180	-0.093	-0.093	0.000	0.000	0.000	0.000
205	A	635	VAL	0	0.034	0.001	16.544	-0.022	-0.022	0.000	0.000	0.000	0.000
206	A	636	LYS	1	0.916	0.967	15.116	0.071	0.071	0.000	0.000	0.000	0.000
207	A	637	GLU	-1	-0.826	-0.895	17.544	0.008	0.008	0.000	0.000	0.000	0.000
208	A	638	LYS	1	0.885	0.947	20.566	-0.086	-0.086	0.000	0.000	0.000	0.000
209	A	639	LEU	0	-0.006	-0.013	18.226	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	640	VAL	0	-0.032	-0.002	19.999	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	641	GLU	-1	-0.909	-0.942	22.655	-0.027	-0.027	0.000	0.000	0.000	0.000
212	A	642	ALA	0	-0.006	-0.002	25.428	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	643	THR	0	-0.030	-0.032	23.612	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	644	THR	0	-0.089	-0.049	25.423	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	645	ALA	0	-0.036	0.008	27.923	0.000	0.000	0.000	0.000	0.000	0.000
216	A	646	GLN	0	-0.097	-0.057	29.552	0.003	0.003	0.000	0.000	0.000	0.000
217	A	647	ARG	1	0.833	0.894	29.757	0.038	0.038	0.000	0.000	0.000	0.000
218	A	648	TYR	0	-0.038	-0.029	27.215	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	649	LEU	0	0.030	0.016	24.524	0.006	0.006	0.000	0.000	0.000	0.000
220	A	650	ASN	0	-0.004	-0.005	26.875	0.001	0.001	0.000	0.000	0.000	0.000
221	A	651	ARG	1	0.871	0.906	23.354	-0.027	-0.027	0.000	0.000	0.000	0.000
222	A	652	THR	0	0.023	0.000	25.455	0.009	0.009	0.000	0.000	0.000	0.000
223	A	653	GLU	-1	-0.849	-0.903	27.078	0.011	0.011	0.000	0.000	0.000	0.000
224	A	654	VAL	0	0.026	0.002	21.731	0.006	0.006	0.000	0.000	0.000	0.000
225	A	655	GLU	-1	-0.830	-0.891	22.412	0.076	0.076	0.000	0.000	0.000	0.000
226	A	656	LYS	1	0.840	0.917	23.640	-0.045	-0.045	0.000	0.000	0.000	0.000
227	A	657	ILE	0	0.006	0.011	21.098	0.011	0.011	0.000	0.000	0.000	0.000
228	A	658	CYS	0	-0.047	-0.029	19.340	0.008	0.008	0.000	0.000	0.000	0.000
229	A	659	ASN	0	0.052	0.035	20.354	0.034	0.034	0.000	0.000	0.000	0.000
230	A	660	ASP	-1	-0.850	-0.902	22.952	0.080	0.080	0.000	0.000	0.000	0.000
231	A	661	SER	0	-0.077	-0.036	19.218	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	662	GLY	0	-0.024	-0.004	19.326	0.022	0.022	0.000	0.000	0.000	0.000
233	A	663	ILE	0	-0.041	-0.016	14.643	0.030	0.030	0.000	0.000	0.000	0.000
234	A	664	THR	0	-0.008	-0.031	18.265	-0.020	-0.020	0.000	0.000	0.000	0.000
235	A	665	ASP	-1	-0.858	-0.915	16.141	0.254	0.254	0.000	0.000	0.000	0.000
236	A	666	PRO	0	0.041	-0.003	17.199	0.001	0.001	0.000	0.000	0.000	0.000
237	A	667	GLY	0	-0.003	-0.011	15.359	-0.024	-0.024	0.000	0.000	0.000	0.000
238	A	668	GLU	-1	-0.856	-0.937	12.028	0.415	0.415	0.000	0.000	0.000	0.000
239	A	669	ARG	1	0.859	0.928	13.227	-0.094	-0.094	0.000	0.000	0.000	0.000
240	A	670	LYS	1	0.808	0.908	13.839	-0.189	-0.189	0.000	0.000	0.000	0.000
241	A	671	THR	0	0.000	0.005	9.939	-0.057	-0.057	0.000	0.000	0.000	0.000
242	A	672	LEU	0	0.017	0.026	11.092	-0.079	-0.079	0.000	0.000	0.000	0.000
243	A	673	LEU	0	0.004	0.000	12.339	-0.067	-0.067	0.000	0.000	0.000	0.000
244	A	674	GLY	0	0.023	0.005	13.013	-0.041	-0.041	0.000	0.000	0.000	0.000
245	A	675	TYR	0	-0.023	-0.016	7.867	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	676	LEU	0	0.046	0.003	10.953	-0.078	-0.078	0.000	0.000	0.000	0.000
247	A	677	ASN	0	0.093	0.066	13.943	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	678	ASN	0	-0.067	-0.032	10.336	0.042	0.042	0.000	0.000	0.000	0.000
249	A	679	LEU	0	-0.030	-0.018	10.437	-0.033	-0.033	0.000	0.000	0.000	0.000
250	A	680	GLY	0	-0.010	-0.013	14.018	0.019	0.019	0.000	0.000	0.000	0.000
251	A	681	ILE	0	-0.131	-0.056	14.143	0.019	0.019	0.000	0.000	0.000	0.000
252	A	682	VAL	0	0.004	0.005	17.741	0.025	0.025	0.000	0.000	0.000	0.000
253	A	683	LEU	0	-0.048	-0.015	18.445	-0.021	-0.021	0.000	0.000	0.000	0.000
254	A	684	TYR	0	-0.020	-0.050	16.976	0.023	0.023	0.000	0.000	0.000	0.000
255	A	685	PHE	0	0.013	-0.004	19.516	-0.022	-0.022	0.000	0.000	0.000	0.000
256	A	686	GLU	-1	-0.845	-0.898	16.964	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	687	ALA	0	-0.005	0.002	20.526	0.010	0.010	0.000	0.000	0.000	0.000
258	A	688	LEU	0	-0.052	-0.025	23.009	0.006	0.006	0.000	0.000	0.000	0.000
259	A	689	ASP	-1	-0.832	-0.908	23.086	0.012	0.012	0.000	0.000	0.000	0.000
260	A	690	LEU	0	0.021	0.018	24.895	0.007	0.007	0.000	0.000	0.000	0.000
261	A	691	SER	0	-0.008	-0.012	27.320	0.001	0.001	0.000	0.000	0.000	0.000
262	A	692	GLU	-1	-0.884	-0.950	28.581	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	693	ILE	0	-0.060	-0.024	27.749	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	694	TYR	0	0.005	0.025	21.526	0.002	0.002	0.000	0.000	0.000	0.000
265	A	695	VAL	0	-0.014	-0.013	20.790	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	696	LEU	0	-0.017	-0.010	23.081	0.006	0.006	0.000	0.000	0.000	0.000
267	A	697	ASP	-1	-0.712	-0.858	23.326	-0.095	-0.095	0.000	0.000	0.000	0.000
268	A	698	PRO	0	-0.016	-0.020	21.554	0.001	0.001	0.000	0.000	0.000	0.000
269	A	699	HIS	0	0.007	0.015	24.369	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	700	TRP	0	0.007	0.010	27.669	0.001	0.001	0.000	0.000	0.000	0.000
271	A	701	VAL	0	0.028	0.035	26.155	0.004	0.004	0.000	0.000	0.000	0.000
272	A	702	THR	0	-0.024	-0.031	26.210	0.001	0.001	0.000	0.000	0.000	0.000
273	A	703	ILE	0	-0.035	-0.027	28.921	0.003	0.003	0.000	0.000	0.000	0.000
274	A	704	GLY	0	0.029	0.017	31.800	0.005	0.005	0.000	0.000	0.000	0.000
275	A	705	VAL	0	0.034	0.002	29.738	0.003	0.003	0.000	0.000	0.000	0.000
276	A	706	TYR	0	0.019	0.009	29.985	0.003	0.003	0.000	0.000	0.000	0.000
277	A	707	ARG	1	0.855	0.941	34.302	0.058	0.058	0.000	0.000	0.000	0.000
278	A	708	ILE	0	0.009	0.001	35.645	0.004	0.004	0.000	0.000	0.000	0.000
279	A	709	ILE	0	0.000	0.011	32.406	0.003	0.003	0.000	0.000	0.000	0.000
280	A	710	ASN	0	-0.038	-0.021	36.120	0.001	0.001	0.000	0.000	0.000	0.000
281	A	711	SER	0	0.034	0.022	39.598	0.004	0.004	0.000	0.000	0.000	0.000
282	A	712	SER	0	-0.057	-0.045	42.208	0.000	0.000	0.000	0.000	0.000	0.000
283	A	713	LYS	1	0.808	0.898	44.706	0.043	0.043	0.000	0.000	0.000	0.000
284	A	714	THR	0	0.010	0.005	40.148	0.001	0.001	0.000	0.000	0.000	0.000
285	A	715	LYS	1	0.826	0.908	42.032	0.058	0.058	0.000	0.000	0.000	0.000
286	A	716	ASN	0	0.034	0.018	44.394	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	717	GLY	0	0.057	0.036	40.958	0.000	0.000	0.000	0.000	0.000	0.000
288	A	718	HIS	0	-0.022	-0.011	41.148	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	719	LEU	0	0.033	0.021	38.172	0.000	0.000	0.000	0.000	0.000	0.000
290	A	720	ASN	0	0.029	0.027	41.923	0.002	0.002	0.000	0.000	0.000	0.000
291	A	721	THR	0	0.023	-0.019	40.766	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	722	SER	0	-0.017	-0.024	42.556	0.001	0.001	0.000	0.000	0.000	0.000
293	A	723	ALA	0	-0.019	-0.004	44.259	0.001	0.001	0.000	0.000	0.000	0.000
294	A	724	LEU	0	0.010	0.011	38.358	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	725	GLY	0	0.027	0.024	41.342	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	726	TYR	0	0.015	-0.027	43.345	0.000	0.000	0.000	0.000	0.000	0.000
297	A	727	ILE	0	-0.028	-0.008	39.837	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	728	LEU	0	-0.027	-0.018	36.251	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	729	ASN	0	-0.075	-0.034	39.769	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	730	GLU	-1	-0.916	-0.944	42.256	-0.029	-0.029	0.000	0.000	0.000	0.000
301	A	731	GLU	-1	-0.773	-0.824	43.255	-0.048	-0.048	0.000	0.000	0.000	0.000
302	A	745	LYS	1	0.976	0.976	36.591	0.044	0.044	0.000	0.000	0.000	0.000
303	A	746	PHE	0	0.029	0.020	31.394	0.001	0.001	0.000	0.000	0.000	0.000
304	A	747	THR	0	0.060	0.032	36.094	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	748	TYR	0	-0.014	-0.033	32.653	0.000	0.000	0.000	0.000	0.000	0.000
306	A	749	THR	0	0.028	0.013	37.172	0.001	0.001	0.000	0.000	0.000	0.000
307	A	750	LEU	0	0.049	0.007	38.254	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	751	LEU	0	0.028	0.011	35.863	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	752	GLU	-1	-0.745	-0.852	33.499	-0.034	-0.034	0.000	0.000	0.000	0.000
310	A	753	GLN	0	-0.049	-0.029	34.004	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	754	ARG	1	0.940	0.973	35.526	0.031	0.031	0.000	0.000	0.000	0.000
312	A	755	TYR	0	0.043	0.018	26.567	-0.007	-0.007	0.000	0.000	0.000	0.000
313	A	756	LEU	0	-0.013	0.008	30.678	-0.006	-0.006	0.000	0.000	0.000	0.000
314	A	757	LEU	0	-0.018	-0.015	31.575	-0.007	-0.007	0.000	0.000	0.000	0.000
315	A	758	ASP	-1	-0.854	-0.919	29.617	-0.058	-0.058	0.000	0.000	0.000	0.000
316	A	759	ILE	0	-0.022	-0.004	26.296	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	760	MET	0	-0.025	-0.018	27.607	-0.012	-0.012	0.000	0.000	0.000	0.000
318	A	761	LYS	1	0.906	0.947	29.378	0.053	0.053	0.000	0.000	0.000	0.000
319	A	762	GLN	0	-0.012	-0.006	23.559	-0.009	-0.009	0.000	0.000	0.000	0.000
320	A	763	PHE	0	-0.082	-0.054	23.758	-0.015	-0.015	0.000	0.000	0.000	0.000
321	A	764	GLU	-1	-0.782	-0.849	24.924	-0.149	-0.149	0.000	0.000	0.000	0.000
322	A	765	LEU	0	-0.023	-0.017	28.356	0.000	0.000	0.000	0.000	0.000	0.000
323	A	766	CYS	0	-0.116	-0.052	31.265	0.008	0.008	0.000	0.000	0.000	0.000
324	A	767	TYR	0	0.035	0.008	32.627	-0.005	-0.005	0.000	0.000	0.000	0.000
325	A	768	ASP	-1	-0.886	-0.948	35.029	-0.040	-0.040	0.000	0.000	0.000	0.000
326	A	769	GLU	-1	-0.762	-0.855	37.447	-0.047	-0.047	0.000	0.000	0.000	0.000
327	A	770	GLY	0	-0.001	0.008	40.606	0.002	0.002	0.000	0.000	0.000	0.000
328	A	771	LYS	1	0.802	0.878	42.341	0.042	0.042	0.000	0.000	0.000	0.000
329	A	772	GLY	0	0.034	0.027	42.097	0.002	0.002	0.000	0.000	0.000	0.000
330	A	773	LEU	0	-0.058	-0.033	42.651	0.000	0.000	0.000	0.000	0.000	0.000
331	A	774	PHE	0	0.030	0.016	35.013	0.000	0.000	0.000	0.000	0.000	0.000
332	A	775	ILE	0	0.018	0.015	38.384	0.001	0.001	0.000	0.000	0.000	0.000
333	A	776	ILE	0	0.002	-0.006	35.546	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	777	PRO	0	0.064	0.023	34.884	0.001	0.001	0.000	0.000	0.000	0.000
335	A	778	SER	0	0.009	0.001	34.788	0.000	0.000	0.000	0.000	0.000	0.000
336	A	779	ASN	0	-0.127	-0.090	36.902	-0.005	-0.005	0.000	0.000	0.000	0.000
337	A	780	LEU	0	-0.006	0.032	39.942	0.004	0.004	0.000	0.000	0.000	0.000
338	A	781	PRO	0	0.006	0.016	42.278	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	782	THR	0	0.009	-0.003	43.557	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	783	GLN	0	-0.029	-0.009	45.171	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	784	ILE	0	0.002	0.165	47.984	0.000	0.000	0.000	0.000	0.000	0.000
342	A	785	ASP	-1	-0.805	-1.021	47.955	-0.045	-0.045	0.000	0.000	0.000	0.000
343	A	786	ASN	0	-0.094	-0.101	46.096	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	787	GLU	-1	-0.805	-0.917	46.734	-0.044	-0.044	0.000	0.000	0.000	0.000
345	A	788	PRO	0	-0.045	-0.013	47.875	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	789	GLU	-1	-0.806	-0.878	46.495	-0.056	-0.056	0.000	0.000	0.000	0.000
347	A	790	ILE	0	-0.011	-0.009	47.395	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	791	THR	0	-0.010	-0.037	50.638	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	792	GLU	-1	-0.854	-0.913	52.525	-0.035	-0.035	0.000	0.000	0.000	0.000
350	A	793	GLY	0	0.006	-0.004	52.715	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	794	GLU	-1	-0.872	-0.935	50.418	-0.042	-0.042	0.000	0.000	0.000	0.000
352	A	795	PRO	0	0.013	0.028	49.447	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	796	LEU	0	-0.026	0.000	42.747	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	797	ARG	1	0.846	0.886	44.318	0.056	0.056	0.000	0.000	0.000	0.000
355	A	798	PHE	0	0.023	0.001	35.804	0.000	0.000	0.000	0.000	0.000	0.000
356	A	799	ILE	0	0.002	0.008	39.815	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	800	MET	0	-0.029	-0.007	32.009	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	801	LYS	1	0.835	0.892	36.041	0.092	0.092	0.000	0.000	0.000	0.000
359	A	802	TYR	0	-0.006	-0.013	29.851	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	803	ASP	-1	-0.835	-0.910	29.669	-0.165	-0.165	0.000	0.000	0.000	0.000
361	A	804	TYR	0	-0.034	-0.038	28.912	0.003	0.003	0.000	0.000	0.000	0.000
362	A	805	LEU	0	0.033	0.016	30.872	-0.006	-0.006	0.000	0.000	0.000	0.000
363	A	806	PRO	0	-0.002	0.017	28.019	0.005	0.005	0.000	0.000	0.000	0.000
364	A	807	SER	0	-0.003	-0.006	30.516	0.004	0.004	0.000	0.000	0.000	0.000
365	A	808	THR	0	0.021	-0.006	28.235	0.006	0.006	0.000	0.000	0.000	0.000
366	A	809	ILE	0	-0.003	0.012	28.348	0.002	0.002	0.000	0.000	0.000	0.000
367	A	810	ILE	0	0.083	0.034	31.062	0.003	0.003	0.000	0.000	0.000	0.000
368	A	811	PRO	0	-0.026	-0.026	32.141	0.004	0.004	0.000	0.000	0.000	0.000
369	A	812	ARG	1	0.820	0.862	23.155	0.170	0.170	0.000	0.000	0.000	0.000
370	A	813	LEU	0	-0.003	0.006	30.616	0.002	0.002	0.000	0.000	0.000	0.000
371	A	814	MET	0	-0.003	0.017	32.575	0.006	0.006	0.000	0.000	0.000	0.000
372	A	815	ILE	0	-0.005	0.008	30.560	0.006	0.006	0.000	0.000	0.000	0.000
373	A	816	ALA	0	-0.038	-0.001	30.024	0.006	0.006	0.000	0.000	0.000	0.000
374	A	817	MET	0	-0.010	0.001	31.738	0.005	0.005	0.000	0.000	0.000	0.000
375	A	818	GLN	0	-0.037	-0.026	33.274	0.008	0.008	0.000	0.000	0.000	0.000
376	A	819	HIS	0	-0.023	-0.012	34.880	0.003	0.003	0.000	0.000	0.000	0.000
377	A	820	GLN	0	0.033	0.013	38.651	0.001	0.001	0.000	0.000	0.000	0.000
378	A	821	ILE	0	-0.027	0.004	38.485	0.000	0.000	0.000	0.000	0.000	0.000
379	A	822	LEU	0	-0.024	-0.014	42.253	0.002	0.002	0.000	0.000	0.000	0.000
380	A	823	ASP	-1	-0.878	-0.934	46.062	-0.035	-0.035	0.000	0.000	0.000	0.000
381	A	824	ARG	1	0.767	0.878	44.054	0.050	0.050	0.000	0.000	0.000	0.000
382	A	825	MET	0	-0.016	0.020	45.922	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	826	GLN	0	-0.006	-0.048	39.994	0.000	0.000	0.000	0.000	0.000	0.000
384	A	827	TRP	0	0.004	0.015	42.179	0.002	0.002	0.000	0.000	0.000	0.000
385	A	828	ARG	1	0.820	0.911	39.202	0.070	0.070	0.000	0.000	0.000	0.000
386	A	829	TYR	0	-0.052	-0.039	39.043	-0.004	-0.004	0.000	0.000	0.000	0.000
387	A	830	GLY	0	0.049	0.005	39.911	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	831	MET	0	-0.018	0.005	36.223	0.001	0.001	0.000	0.000	0.000	0.000
389	A	832	VAL	0	0.027	0.020	41.729	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	833	LEU	0	-0.043	-0.028	38.202	0.000	0.000	0.000	0.000	0.000	0.000
391	A	834	LYS	1	0.927	0.968	42.485	0.039	0.039	0.000	0.000	0.000	0.000
392	A	835	SER	0	0.014	0.019	41.321	0.001	0.001	0.000	0.000	0.000	0.000
393	A	836	GLN	0	0.000	-0.031	43.361	0.000	0.000	0.000	0.000	0.000	0.000
394	A	837	ASP	-1	-0.955	-0.974	40.263	-0.037	-0.037	0.000	0.000	0.000	0.000
395	A	838	HIS	0	-0.003	-0.006	39.631	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	839	GLU	-1	-0.837	-0.914	44.722	-0.030	-0.030	0.000	0.000	0.000	0.000
397	A	840	GLY	0	-0.032	0.000	47.151	0.001	0.001	0.000	0.000	0.000	0.000
398	A	841	ALA	0	-0.005	-0.003	44.833	0.000	0.000	0.000	0.000	0.000	0.000
399	A	842	LEU	0	-0.041	-0.023	45.940	0.000	0.000	0.000	0.000	0.000	0.000
400	A	843	ALA	0	0.025	0.009	42.012	0.000	0.000	0.000	0.000	0.000	0.000
401	A	844	LYN	0	0.008	0.027	43.555	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	845	VAL	0	-0.031	-0.019	37.046	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	846	VAL	0	0.009	0.016	40.513	0.000	0.000	0.000	0.000	0.000	0.000
404	A	847	ALA	0	-0.024	-0.024	37.929	-0.004	-0.004	0.000	0.000	0.000	0.000
405	A	848	GLU	-1	-0.840	-0.911	39.698	-0.068	-0.068	0.000	0.000	0.000	0.000
406	A	849	THR	0	0.026	-0.012	38.127	-0.005	-0.005	0.000	0.000	0.000	0.000
407	A	850	LYS	1	0.759	0.873	39.508	0.066	0.066	0.000	0.000	0.000	0.000
408	A	851	ASP	-1	-0.827	-0.894	40.862	-0.076	-0.076	0.000	0.000	0.000	0.000
409	A	852	SER	0	-0.006	0.000	35.320	-0.005	-0.005	0.000	0.000	0.000	0.000
410	A	853	THR	0	0.000	0.006	36.456	-0.004	-0.004	0.000	0.000	0.000	0.000
411	A	854	ILE	0	0.011	0.014	34.555	0.002	0.002	0.000	0.000	0.000	0.000
412	A	855	THR	0	-0.017	-0.009	37.839	0.000	0.000	0.000	0.000	0.000	0.000
413	A	856	ILE	0	0.002	0.004	36.534	0.000	0.000	0.000	0.000	0.000	0.000
414	A	857	ALA	0	0.017	0.019	41.152	0.001	0.001	0.000	0.000	0.000	0.000
415	A	858	ILE	0	-0.021	-0.009	41.087	0.000	0.000	0.000	0.000	0.000	0.000
416	A	859	GLN	0	-0.024	-0.011	45.636	0.000	0.000	0.000	0.000	0.000	0.000
417	A	860	GLY	0	0.086	0.034	47.784	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	861	GLU	-1	-0.815	-0.912	49.803	-0.034	-0.034	0.000	0.000	0.000	0.000
419	A	862	PRO	0	-0.004	-0.025	48.160	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	863	ARG	1	0.752	0.854	45.514	0.030	0.030	0.000	0.000	0.000	0.000
421	A	864	CYS	0	-0.007	0.012	44.247	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	865	LYS	1	0.849	0.942	43.466	0.040	0.040	0.000	0.000	0.000	0.000
423	A	866	ARG	1	0.890	0.948	41.773	0.041	0.041	0.000	0.000	0.000	0.000
424	A	867	GLU	-1	-0.864	-0.933	39.480	-0.045	-0.045	0.000	0.000	0.000	0.000
425	A	868	TYR	0	0.010	0.000	38.518	-0.003	-0.003	0.000	0.000	0.000	0.000
426	A	869	LEU	0	0.039	0.018	37.923	-0.004	-0.004	0.000	0.000	0.000	0.000
427	A	870	SER	0	-0.024	-0.009	35.093	-0.005	-0.005	0.000	0.000	0.000	0.000
428	A	871	ILE	0	0.001	0.005	33.807	-0.006	-0.006	0.000	0.000	0.000	0.000
429	A	872	ILE	0	0.033	0.007	33.437	-0.006	-0.006	0.000	0.000	0.000	0.000
430	A	873	TRP	0	-0.069	-0.047	33.364	-0.007	-0.007	0.000	0.000	0.000	0.000
431	A	874	TYR	0	-0.043	-0.021	25.111	-0.010	-0.010	0.000	0.000	0.000	0.000
432	A	875	GLU	-1	-0.753	-0.870	28.896	-0.110	-0.110	0.000	0.000	0.000	0.000
433	A	876	ILE	0	0.019	0.010	28.798	-0.010	-0.010	0.000	0.000	0.000	0.000
434	A	877	LYS	1	0.794	0.900	26.974	0.104	0.104	0.000	0.000	0.000	0.000
435	A	878	LYS	1	0.818	0.894	24.170	0.091	0.091	0.000	0.000	0.000	0.000
436	A	879	ILE	0	0.005	0.010	23.892	-0.018	-0.018	0.000	0.000	0.000	0.000
437	A	880	ASN	0	0.015	-0.003	24.582	-0.017	-0.017	0.000	0.000	0.000	0.000
438	A	881	ALA	0	0.004	0.013	21.080	-0.015	-0.015	0.000	0.000	0.000	0.000
439	A	882	ASN	0	-0.049	-0.011	20.181	-0.029	-0.029	0.000	0.000	0.000	0.000
440	A	883	PHE	0	-0.059	-0.029	20.590	-0.018	-0.018	0.000	0.000	0.000	0.000
441	A	884	THR	0	0.059	0.033	18.178	0.002	0.002	0.000	0.000	0.000	0.000
442	A	885	ASN	0	-0.051	-0.018	20.680	-0.013	-0.013	0.000	0.000	0.000	0.000
443	A	886	LEU	0	-0.032	-0.009	22.957	0.019	0.019	0.000	0.000	0.000	0.000
444	A	887	ASP	-1	-0.835	-0.906	26.090	-0.144	-0.144	0.000	0.000	0.000	0.000
445	A	888	VAL	0	-0.006	-0.008	28.903	0.009	0.009	0.000	0.000	0.000	0.000
446	A	889	LYS	1	0.815	0.904	31.472	0.126	0.126	0.000	0.000	0.000	0.000
447	A	890	GLU	-1	-0.791	-0.875	32.787	-0.106	-0.106	0.000	0.000	0.000	0.000
448	A	891	PHE	0	-0.007	-0.017	36.694	0.001	0.001	0.000	0.000	0.000	0.000
449	A	892	ILE	0	0.031	0.012	40.470	0.000	0.000	0.000	0.000	0.000	0.000
450	A	893	PRO	0	0.009	0.017	43.510	0.000	0.000	0.000	0.000	0.000	0.000
451	A	894	LEU	0	0.030	0.018	46.953	0.002	0.002	0.000	0.000	0.000	0.000
452	A	895	PRO	0	0.001	-0.013	49.592	0.002	0.002	0.000	0.000	0.000	0.000
453	A	896	GLY	0	-0.029	-0.029	52.339	0.001	0.001	0.000	0.000	0.000	0.000
454	A	897	HIS	0	-0.014	-0.010	52.782	0.001	0.001	0.000	0.000	0.000	0.000
455	A	898	PRO	0	0.020	0.012	50.380	-0.002	-0.002	0.000	0.000	0.000	0.000
456	A	899	ASP	-1	-0.880	-0.943	48.871	-0.054	-0.054	0.000	0.000	0.000	0.000
457	A	900	GLU	-1	-0.852	-0.897	48.571	-0.056	-0.056	0.000	0.000	0.000	0.000
458	A	901	LEU	0	-0.037	-0.016	43.119	0.000	0.000	0.000	0.000	0.000	0.000
459	A	902	VAL	0	0.019	0.014	43.622	0.000	0.000	0.000	0.000	0.000	0.000
460	A	903	GLU	-1	-0.911	-0.962	36.020	-0.099	-0.099	0.000	0.000	0.000	0.000
461	A	904	TYR	0	0.047	0.007	35.048	0.001	0.001	0.000	0.000	0.000	0.000
462	A	905	LYS	1	0.862	0.905	32.553	0.110	0.110	0.000	0.000	0.000	0.000
463	A	906	GLU	-1	-0.914	-0.959	37.302	-0.064	-0.064	0.000	0.000	0.000	0.000
464	A	907	LEU	0	0.058	0.031	40.682	0.003	0.003	0.000	0.000	0.000	0.000
465	A	908	LEU	0	0.002	0.009	35.826	0.002	0.002	0.000	0.000	0.000	0.000
466	A	909	GLY	0	-0.016	-0.010	39.283	0.002	0.002	0.000	0.000	0.000	0.000
467	A	910	LEU	0	-0.015	-0.011	39.953	0.003	0.003	0.000	0.000	0.000	0.000
468	A	911	GLU	-1	-0.908	-0.952	41.111	-0.051	-0.051	0.000	0.000	0.000	0.000
469	A	912	LYS	1	0.915	0.953	34.532	0.079	0.079	0.000	0.000	0.000	0.000
470	A	913	MET	0	-0.081	-0.033	41.093	0.002	0.002	0.000	0.000	0.000	0.000
471	A	914	GLY	0	-0.001	0.023	43.822	0.003	0.003	0.000	0.000	0.000	0.000
472	A	915	ARG	1	0.861	0.924	46.182	0.049	0.049	0.000	0.000	0.000	0.000
473	A	916	ASP	-1	-0.717	-0.851	47.202	-0.043	-0.043	0.000	0.000	0.000	0.000
474	A	917	ARG	1	0.884	0.952	49.696	0.036	0.036	0.000	0.000	0.000	0.000
475	A	918	TYR	0	0.049	0.031	46.046	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	919	VAL	0	-0.013	-0.025	49.662	0.002	0.002	0.000	0.000	0.000	0.000
477	A	920	SER	0	0.028	0.024	51.040	-0.002	-0.002	0.000	0.000	0.000	0.000
478	A	921	GLY	0	0.013	-0.002	52.297	0.002	0.002	0.000	0.000	0.000	0.000
479	A	922	LYS	1	0.841	0.895	50.204	0.056	0.056	0.000	0.000	0.000	0.000
480	A	923	LEU	0	-0.027	-0.009	53.235	0.001	0.001	0.000	0.000	0.000	0.000
481	A	924	GLU	-1	-0.956	-0.956	56.218	-0.035	-0.035	0.000	0.000	0.000	0.000
482	A	925	LYS	1	0.897	0.974	55.362	0.042	0.042	0.000	0.000	0.000	0.000
483	A	926	VAL	0	-0.053	-0.032	54.137	-0.002	-0.002	0.000	0.000	0.000	0.000
484	A	927	PHE	0	-0.020	-0.029	50.923	0.001	0.001	0.000	0.000	0.000	0.000
485	A	928	SER	0	-0.036	-0.003	51.340	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	929	VAL	0	0.037	-0.001	45.083	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	930	SER	0	0.052	-0.001	46.218	-0.001	-0.001	0.000	0.000	0.000	0.000
488	A	931	LYS	1	0.885	0.964	47.002	0.041	0.041	0.000	0.000	0.000	0.000
489	A	932	MET	0	-0.052	-0.039	46.090	0.000	0.000	0.000	0.000	0.000	0.000
490	A	933	LEU	0	0.029	0.032	40.723	-0.003	-0.003	0.000	0.000	0.000	0.000
491	A	934	ASP	-1	-0.855	-0.938	43.117	-0.047	-0.047	0.000	0.000	0.000	0.000
492	A	935	SER	0	-0.151	-0.074	45.221	0.001	0.001	0.000	0.000	0.000	0.000
493	A	936	VAL	0	-0.012	-0.013	39.388	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	937	ILE	0	-0.035	-0.026	36.215	-0.002	-0.002	0.000	0.000	0.000	0.000
495	A	938	SER	0	-0.005	0.017	39.397	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)