FMO DATABASE

FMODB ID: ZY5YN

Calculation Name: 3OHN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3OHN

Chain ID: A

ChEMBL ID:

UniProt ID: P30130

Base Structure: X-ray

Registration Date: 2023-06-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	471
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8470404.187502
FMO2-HF: Nuclear repulsion	8289752.128356
FMO2-HF: Total energy	-180652.059146
FMO2-MP2: Total energy	-181185.715433

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:139:ALA)

Summations of interaction energy for fragment #1(A:139:ALA)

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.
-1.064	2.586	2.701	-3.067	-3.285	0.008

Interaction energy analysis for fragmet #1(A:139:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.018

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	141	LEU	0	-0.040	-0.021	3.719	-0.917	1.250	-0.006	-1.179	-0.982	0.004
4	A	142	LEU	0	0.012	0.000	6.072	0.029	0.029	0.000	0.000	0.000	0.000
5	A	143	ASN	0	-0.001	-0.016	9.830	0.107	0.107	0.000	0.000	0.000	0.000
6	A	144	TYR	0	-0.030	-0.004	12.997	-0.021	-0.021	0.000	0.000	0.000	0.000
7	A	145	ASN	0	-0.001	-0.013	16.574	0.034	0.034	0.000	0.000	0.000	0.000
8	A	146	PHE	0	-0.002	0.009	20.120	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	147	SER	0	0.025	0.012	22.925	0.017	0.017	0.000	0.000	0.000	0.000
10	A	148	GLY	0	0.023	0.001	26.641	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	149	ASN	0	-0.024	-0.040	29.686	0.009	0.009	0.000	0.000	0.000	0.000
12	A	150	SER	0	-0.026	0.007	33.366	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	151	VAL	0	-0.001	0.014	36.649	0.004	0.004	0.000	0.000	0.000	0.000
14	A	152	GLN	0	-0.042	-0.047	39.597	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	153	ASN	0	0.005	0.003	42.967	0.000	0.000	0.000	0.000	0.000	0.000
16	A	154	ARG	1	0.960	0.982	46.290	0.046	0.046	0.000	0.000	0.000	0.000
17	A	155	ILE	0	0.010	-0.014	48.902	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	156	GLY	0	-0.006	0.004	48.269	0.001	0.001	0.000	0.000	0.000	0.000
19	A	157	GLY	0	0.011	0.016	45.460	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	158	ASN	0	-0.046	-0.004	42.780	0.000	0.000	0.000	0.000	0.000	0.000
21	A	159	SER	0	-0.003	-0.004	39.002	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	160	HIS	0	-0.001	0.002	35.441	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	161	TYR	0	0.009	0.009	32.157	0.000	0.000	0.000	0.000	0.000	0.000
24	A	162	ALA	0	-0.017	-0.015	28.321	0.002	0.002	0.000	0.000	0.000	0.000
25	A	163	TYR	0	0.017	0.006	26.408	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	164	LEU	0	-0.020	-0.003	19.253	0.001	0.001	0.000	0.000	0.000	0.000
27	A	165	ASN	0	0.016	0.014	20.932	0.005	0.005	0.000	0.000	0.000	0.000
28	A	166	LEU	0	-0.003	-0.006	15.687	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	167	GLN	0	0.032	0.005	13.257	0.009	0.009	0.000	0.000	0.000	0.000
30	A	168	SER	0	-0.012	-0.007	10.586	-0.071	-0.071	0.000	0.000	0.000	0.000
31	A	169	GLY	0	0.026	-0.003	8.151	0.224	0.224	0.000	0.000	0.000	0.000
32	A	170	LEU	0	0.011	0.014	5.449	-0.733	-0.733	0.000	0.000	0.000	0.000
33	A	171	ASN	0	0.014	0.019	2.004	0.152	1.046	2.691	-1.570	-2.016	0.006
34	A	172	ILE	0	0.016	0.003	3.440	-1.293	-0.704	0.016	-0.318	-0.287	-0.002
35	A	173	GLY	0	0.049	0.036	5.729	0.386	0.386	0.000	0.000	0.000	0.000
36	A	174	ALA	0	-0.033	-0.036	6.802	-0.016	-0.016	0.000	0.000	0.000	0.000
37	A	175	TRP	0	0.015	0.018	8.315	-0.043	-0.043	0.000	0.000	0.000	0.000
38	A	176	ARG	1	0.764	0.862	6.240	0.292	0.292	0.000	0.000	0.000	0.000
39	A	177	LEU	0	0.044	0.032	8.113	0.249	0.249	0.000	0.000	0.000	0.000
40	A	178	ARG	1	0.829	0.895	5.678	1.582	1.582	0.000	0.000	0.000	0.000
41	A	179	ASP	-1	-0.802	-0.879	11.607	-0.441	-0.441	0.000	0.000	0.000	0.000
42	A	180	ASN	0	-0.003	0.001	14.341	-0.034	-0.034	0.000	0.000	0.000	0.000
43	A	181	THR	0	-0.003	-0.001	17.158	0.053	0.053	0.000	0.000	0.000	0.000
44	A	182	THR	0	0.017	0.004	20.026	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	183	TRP	0	-0.046	-0.017	22.818	0.008	0.008	0.000	0.000	0.000	0.000
46	A	184	SER	0	0.011	0.010	25.069	0.009	0.009	0.000	0.000	0.000	0.000
47	A	185	TYR	0	-0.006	-0.007	28.548	0.004	0.004	0.000	0.000	0.000	0.000
48	A	186	ASN	0	0.040	0.004	31.342	0.006	0.006	0.000	0.000	0.000	0.000
49	A	187	SER	0	-0.040	-0.001	34.911	0.004	0.004	0.000	0.000	0.000	0.000
50	A	188	SER	0	0.001	0.007	37.463	0.006	0.006	0.000	0.000	0.000	0.000
51	A	196	ASN	0	0.054	0.028	30.141	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	197	LYS	1	0.882	0.926	29.896	0.158	0.158	0.000	0.000	0.000	0.000
53	A	198	TRP	0	0.045	0.031	20.754	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	199	GLN	0	-0.029	-0.007	25.092	0.015	0.015	0.000	0.000	0.000	0.000
55	A	200	HIS	0	-0.034	-0.032	20.397	-0.028	-0.028	0.000	0.000	0.000	0.000
56	A	201	ILE	0	0.009	0.016	21.038	0.029	0.029	0.000	0.000	0.000	0.000
57	A	202	ASN	0	-0.028	-0.023	18.423	0.030	0.030	0.000	0.000	0.000	0.000
58	A	203	THR	0	0.002	-0.011	15.908	-0.027	-0.027	0.000	0.000	0.000	0.000
59	A	204	TRP	0	-0.083	-0.038	13.087	0.071	0.071	0.000	0.000	0.000	0.000
60	A	205	LEU	0	0.009	-0.001	11.224	-0.141	-0.141	0.000	0.000	0.000	0.000
61	A	206	GLU	-1	-0.822	-0.895	11.212	-0.431	-0.431	0.000	0.000	0.000	0.000
62	A	207	ARG	1	0.901	0.949	11.272	0.053	0.053	0.000	0.000	0.000	0.000
63	A	208	ASP	-1	-0.762	-0.853	10.760	-0.192	-0.192	0.000	0.000	0.000	0.000
64	A	209	ILE	0	-0.040	-0.030	13.577	0.033	0.033	0.000	0.000	0.000	0.000
65	A	210	ILE	0	0.064	0.022	13.481	0.000	0.000	0.000	0.000	0.000	0.000
66	A	211	PRO	0	-0.033	-0.024	17.500	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	212	LEU	0	-0.002	0.006	20.386	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	213	ARG	1	0.795	0.905	17.457	-0.029	-0.029	0.000	0.000	0.000	0.000
69	A	214	SER	0	0.058	0.033	19.027	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	215	ARG	1	0.849	0.927	13.165	0.193	0.193	0.000	0.000	0.000	0.000
71	A	216	LEU	0	0.009	0.015	16.339	0.006	0.006	0.000	0.000	0.000	0.000
72	A	217	THR	0	-0.013	-0.020	15.714	-0.051	-0.051	0.000	0.000	0.000	0.000
73	A	218	LEU	0	0.015	0.003	16.591	0.049	0.049	0.000	0.000	0.000	0.000
74	A	219	GLY	0	0.038	0.023	17.283	-0.058	-0.058	0.000	0.000	0.000	0.000
75	A	220	ASP	-1	-0.745	-0.835	19.305	-0.240	-0.240	0.000	0.000	0.000	0.000
76	A	221	GLY	0	0.074	0.035	19.206	-0.041	-0.041	0.000	0.000	0.000	0.000
77	A	222	TYR	0	0.008	0.005	18.360	0.012	0.012	0.000	0.000	0.000	0.000
78	A	223	THR	0	-0.023	-0.017	21.558	0.001	0.001	0.000	0.000	0.000	0.000
79	A	224	GLN	0	-0.007	-0.005	23.483	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	225	GLY	0	0.029	0.004	24.874	0.008	0.008	0.000	0.000	0.000	0.000
81	A	226	ASP	-1	-0.844	-0.909	27.733	-0.081	-0.081	0.000	0.000	0.000	0.000
82	A	227	ILE	0	-0.018	-0.008	29.448	0.009	0.009	0.000	0.000	0.000	0.000
83	A	228	PHE	0	-0.008	-0.002	31.324	0.005	0.005	0.000	0.000	0.000	0.000
84	A	229	ASP	-1	-0.824	-0.888	31.051	-0.093	-0.093	0.000	0.000	0.000	0.000
85	A	230	GLY	0	0.041	0.024	27.982	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	231	ILE	0	-0.037	-0.005	27.737	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	232	ASN	0	0.056	0.036	23.748	-0.028	-0.028	0.000	0.000	0.000	0.000
88	A	233	PHE	0	0.002	0.007	20.792	0.016	0.016	0.000	0.000	0.000	0.000
89	A	234	ARG	1	0.813	0.878	23.424	0.200	0.200	0.000	0.000	0.000	0.000
90	A	235	GLY	0	-0.007	-0.003	22.865	0.024	0.024	0.000	0.000	0.000	0.000
91	A	236	ALA	0	-0.022	-0.005	21.441	-0.025	-0.025	0.000	0.000	0.000	0.000
92	A	237	GLN	0	0.002	0.008	20.076	0.032	0.032	0.000	0.000	0.000	0.000
93	A	238	LEU	0	-0.024	-0.010	20.127	-0.020	-0.020	0.000	0.000	0.000	0.000
94	A	239	ALA	0	0.014	0.006	20.397	0.011	0.011	0.000	0.000	0.000	0.000
95	A	240	SER	0	0.049	0.018	20.064	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	241	ASP	-1	-0.857	-0.915	16.414	-0.021	-0.021	0.000	0.000	0.000	0.000
97	A	242	ASP	-1	-0.811	-0.897	18.302	-0.020	-0.020	0.000	0.000	0.000	0.000
98	A	243	ASN	0	-0.072	-0.036	17.047	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	254	PRO	0	0.019	-0.009	23.524	0.001	0.001	0.000	0.000	0.000	0.000
100	A	255	VAL	0	-0.034	0.001	25.518	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	256	ILE	0	-0.018	-0.014	27.534	0.004	0.004	0.000	0.000	0.000	0.000
102	A	257	HIS	0	0.034	0.014	30.087	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	258	GLY	0	0.016	-0.001	33.197	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	259	ILE	0	-0.013	-0.006	35.888	0.002	0.002	0.000	0.000	0.000	0.000
105	A	260	ALA	0	-0.016	0.005	37.055	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	261	ARG	1	0.837	0.901	39.112	0.066	0.066	0.000	0.000	0.000	0.000
107	A	262	GLY	0	0.001	-0.013	40.967	0.005	0.005	0.000	0.000	0.000	0.000
108	A	263	THR	0	-0.039	-0.014	36.606	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	264	ALA	0	0.039	0.037	36.566	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	265	GLN	0	-0.048	-0.025	32.147	0.002	0.002	0.000	0.000	0.000	0.000
111	A	266	VAL	0	-0.022	-0.013	30.184	0.004	0.004	0.000	0.000	0.000	0.000
112	A	267	THR	0	0.007	-0.014	29.701	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	268	ILE	0	-0.023	-0.015	26.831	0.010	0.010	0.000	0.000	0.000	0.000
114	A	269	LYS	1	0.851	0.916	27.942	0.109	0.109	0.000	0.000	0.000	0.000
115	A	270	GLN	0	0.015	0.002	23.499	0.023	0.023	0.000	0.000	0.000	0.000
116	A	271	ASN	0	-0.019	-0.022	27.463	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	272	GLY	0	-0.003	0.006	29.706	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	273	TYR	0	-0.069	-0.035	25.361	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	274	ASP	-1	-0.834	-0.913	27.184	-0.188	-0.188	0.000	0.000	0.000	0.000
120	A	275	ILE	0	-0.026	-0.015	22.951	-0.024	-0.024	0.000	0.000	0.000	0.000
121	A	276	TYR	0	-0.092	-0.074	22.637	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	277	ASN	0	0.005	0.001	25.017	0.030	0.030	0.000	0.000	0.000	0.000
123	A	278	SER	0	0.013	0.008	26.038	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	279	THR	0	-0.020	-0.005	28.352	0.004	0.004	0.000	0.000	0.000	0.000
125	A	280	VAL	0	-0.037	-0.010	31.088	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	281	PRO	0	0.022	0.013	33.356	0.002	0.002	0.000	0.000	0.000	0.000
127	A	282	PRO	0	0.000	0.000	36.464	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	283	GLY	0	0.064	0.051	38.668	0.001	0.001	0.000	0.000	0.000	0.000
129	A	284	PRO	0	-0.042	-0.042	36.709	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	285	PHE	0	-0.013	0.006	31.670	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	286	THR	0	-0.019	-0.018	29.170	0.003	0.003	0.000	0.000	0.000	0.000
132	A	287	ILE	0	-0.016	0.007	25.588	0.000	0.000	0.000	0.000	0.000	0.000
133	A	288	ASN	0	-0.013	-0.027	23.758	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	289	ASP	-1	-0.799	-0.871	19.681	-0.205	-0.205	0.000	0.000	0.000	0.000
135	A	290	ILE	0	-0.026	0.001	19.236	-0.030	-0.030	0.000	0.000	0.000	0.000
136	A	291	TYR	0	-0.007	-0.001	16.669	0.013	0.013	0.000	0.000	0.000	0.000
137	A	292	ALA	0	0.014	0.005	18.752	-0.027	-0.027	0.000	0.000	0.000	0.000
138	A	293	ALA	0	-0.017	-0.012	18.761	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	294	GLY	0	0.041	0.014	20.178	0.019	0.019	0.000	0.000	0.000	0.000
140	A	295	ASN	0	-0.036	-0.012	21.579	0.025	0.025	0.000	0.000	0.000	0.000
141	A	296	SER	0	-0.049	-0.032	23.342	0.010	0.010	0.000	0.000	0.000	0.000
142	A	297	GLY	0	0.045	0.022	26.273	0.010	0.010	0.000	0.000	0.000	0.000
143	A	298	ASP	-1	-0.865	-0.925	28.941	-0.100	-0.100	0.000	0.000	0.000	0.000
144	A	299	LEU	0	-0.009	-0.002	26.096	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	300	GLN	0	-0.025	-0.012	30.489	0.006	0.006	0.000	0.000	0.000	0.000
146	A	301	VAL	0	0.011	0.005	31.447	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	302	THR	0	-0.017	-0.013	33.002	0.010	0.010	0.000	0.000	0.000	0.000
148	A	303	ILE	0	0.022	0.015	34.033	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	304	LYS	1	0.905	0.959	35.901	0.098	0.098	0.000	0.000	0.000	0.000
150	A	305	GLU	-1	-0.779	-0.909	37.715	-0.075	-0.075	0.000	0.000	0.000	0.000
151	A	306	ALA	0	-0.029	-0.016	40.035	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	307	ASP	-1	-0.908	-0.947	41.979	-0.057	-0.057	0.000	0.000	0.000	0.000
153	A	308	GLY	0	0.043	0.021	45.320	0.001	0.001	0.000	0.000	0.000	0.000
154	A	309	SER	0	-0.071	-0.048	42.512	0.000	0.000	0.000	0.000	0.000	0.000
155	A	310	THR	0	-0.013	-0.016	39.318	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	311	GLN	0	-0.002	0.008	39.982	0.005	0.005	0.000	0.000	0.000	0.000
157	A	312	ILE	0	-0.021	-0.015	37.209	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	313	PHE	0	0.018	0.012	34.927	0.006	0.006	0.000	0.000	0.000	0.000
159	A	314	THR	0	0.006	0.004	34.817	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	315	VAL	0	0.011	0.004	31.262	0.008	0.008	0.000	0.000	0.000	0.000
161	A	316	PRO	0	-0.045	-0.018	32.080	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	317	TYR	0	0.051	0.022	26.143	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	318	SER	0	-0.027	0.005	30.034	0.008	0.008	0.000	0.000	0.000	0.000
164	A	319	SER	0	-0.020	-0.012	29.279	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	320	VAL	0	0.016	0.009	28.553	0.005	0.005	0.000	0.000	0.000	0.000
166	A	321	PRO	0	0.007	-0.013	31.361	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	322	LEU	0	0.001	0.017	30.548	0.001	0.001	0.000	0.000	0.000	0.000
168	A	323	LEU	0	-0.035	-0.024	30.665	0.006	0.006	0.000	0.000	0.000	0.000
169	A	324	GLN	0	-0.019	-0.007	25.897	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	325	ARG	1	0.946	0.968	26.681	-0.016	-0.016	0.000	0.000	0.000	0.000
171	A	326	GLU	-1	-0.825	-0.921	30.685	0.008	0.008	0.000	0.000	0.000	0.000
172	A	327	GLY	0	0.004	0.015	32.018	0.005	0.005	0.000	0.000	0.000	0.000
173	A	328	HIS	0	-0.117	-0.065	26.154	0.005	0.005	0.000	0.000	0.000	0.000
174	A	329	THR	0	-0.001	-0.027	28.727	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	330	ARG	1	0.791	0.904	24.264	0.072	0.072	0.000	0.000	0.000	0.000
176	A	331	TYR	0	-0.036	-0.044	23.370	0.003	0.003	0.000	0.000	0.000	0.000
177	A	332	SER	0	0.004	0.009	24.005	-0.010	-0.010	0.000	0.000	0.000	0.000
178	A	333	ILE	0	0.021	0.009	24.831	0.008	0.008	0.000	0.000	0.000	0.000
179	A	334	THR	0	-0.040	-0.029	24.634	-0.014	-0.014	0.000	0.000	0.000	0.000
180	A	335	ALA	0	0.023	0.006	25.939	0.014	0.014	0.000	0.000	0.000	0.000
181	A	336	GLY	0	0.020	0.011	26.211	-0.016	-0.016	0.000	0.000	0.000	0.000
182	A	337	GLU	-1	-0.826	-0.876	27.737	-0.149	-0.149	0.000	0.000	0.000	0.000
183	A	338	TYR	0	-0.031	-0.039	27.907	-0.016	-0.016	0.000	0.000	0.000	0.000
184	A	339	ARG	1	0.743	0.838	21.996	0.266	0.266	0.000	0.000	0.000	0.000
185	A	340	SER	0	0.046	0.035	28.230	-0.011	-0.011	0.000	0.000	0.000	0.000
186	A	341	GLY	0	0.007	0.023	28.811	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	342	ASN	0	0.003	-0.020	29.647	0.004	0.004	0.000	0.000	0.000	0.000
188	A	343	ALA	0	0.025	0.015	32.876	0.004	0.004	0.000	0.000	0.000	0.000
189	A	344	GLN	0	-0.040	-0.027	35.542	0.006	0.006	0.000	0.000	0.000	0.000
190	A	345	GLN	0	-0.002	0.026	33.825	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	346	GLU	-1	-0.864	-0.912	35.211	-0.118	-0.118	0.000	0.000	0.000	0.000
192	A	347	LYS	1	0.808	0.878	30.868	0.133	0.133	0.000	0.000	0.000	0.000
193	A	348	PRO	0	0.043	0.035	33.166	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	349	ARG	1	0.834	0.865	32.122	0.077	0.077	0.000	0.000	0.000	0.000
195	A	350	PHE	0	-0.035	-0.027	27.462	0.007	0.007	0.000	0.000	0.000	0.000
196	A	351	PHE	0	0.000	0.003	30.053	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	352	GLN	0	0.043	0.025	28.351	0.006	0.006	0.000	0.000	0.000	0.000
198	A	353	SER	0	-0.017	0.001	29.144	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	354	THR	0	-0.041	-0.025	28.127	0.003	0.003	0.000	0.000	0.000	0.000
200	A	355	LEU	0	-0.002	-0.006	29.063	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	356	LEU	0	0.016	0.005	28.281	0.001	0.001	0.000	0.000	0.000	0.000
202	A	357	HIS	0	0.027	0.029	30.592	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	358	GLY	0	0.031	0.031	32.152	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	359	LEU	0	-0.030	-0.021	33.521	0.003	0.003	0.000	0.000	0.000	0.000
205	A	360	PRO	0	0.050	0.012	37.097	0.001	0.001	0.000	0.000	0.000	0.000
206	A	361	ALA	0	-0.037	-0.024	39.357	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	362	GLY	0	0.017	0.011	36.773	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	363	TRP	0	0.020	0.012	37.060	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	364	THR	0	-0.018	-0.005	32.687	0.001	0.001	0.000	0.000	0.000	0.000
210	A	365	ILE	0	-0.010	0.013	35.753	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	366	TYR	0	0.013	-0.021	33.278	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	367	GLY	0	0.026	0.009	33.940	0.002	0.002	0.000	0.000	0.000	0.000
213	A	368	GLY	0	0.005	0.002	33.247	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	369	THR	0	-0.022	-0.005	33.724	0.005	0.005	0.000	0.000	0.000	0.000
215	A	370	GLN	0	-0.022	-0.015	32.083	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	371	LEU	0	-0.021	-0.009	34.461	0.005	0.005	0.000	0.000	0.000	0.000
217	A	372	ALA	0	0.056	0.023	34.981	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	373	ASP	-1	-0.841	-0.886	37.074	-0.076	-0.076	0.000	0.000	0.000	0.000
219	A	374	ARG	1	0.861	0.909	39.808	0.074	0.074	0.000	0.000	0.000	0.000
220	A	375	TYR	0	-0.023	-0.016	37.196	0.002	0.002	0.000	0.000	0.000	0.000
221	A	376	ARG	1	0.884	0.944	39.040	0.059	0.059	0.000	0.000	0.000	0.000
222	A	377	ALA	0	0.049	0.039	37.581	0.003	0.003	0.000	0.000	0.000	0.000
223	A	378	PHE	0	-0.013	-0.017	37.815	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	379	ASN	0	-0.003	0.001	36.203	0.000	0.000	0.000	0.000	0.000	0.000
225	A	380	PHE	0	-0.005	-0.002	37.798	0.001	0.001	0.000	0.000	0.000	0.000
226	A	381	GLY	0	0.036	0.009	37.966	0.000	0.000	0.000	0.000	0.000	0.000
227	A	382	ILE	0	0.004	0.014	38.133	0.002	0.002	0.000	0.000	0.000	0.000
228	A	383	GLY	0	0.040	0.035	36.366	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	384	LYS	1	0.879	0.950	37.429	0.010	0.010	0.000	0.000	0.000	0.000
230	A	385	ASN	0	0.018	0.004	34.312	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	386	MET	0	-0.049	-0.025	36.834	0.003	0.003	0.000	0.000	0.000	0.000
232	A	387	GLY	0	0.032	0.034	36.762	0.003	0.003	0.000	0.000	0.000	0.000
233	A	388	ALA	0	0.011	-0.001	37.773	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	389	LEU	0	-0.008	-0.022	41.116	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	390	GLY	0	0.021	0.036	37.193	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	391	ALA	0	-0.004	-0.010	35.380	0.003	0.003	0.000	0.000	0.000	0.000
237	A	392	LEU	0	0.009	0.004	37.443	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	393	SER	0	-0.059	-0.039	36.295	0.000	0.000	0.000	0.000	0.000	0.000
239	A	394	VAL	0	-0.008	-0.006	38.283	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	395	ASP	-1	-0.786	-0.863	36.957	-0.054	-0.054	0.000	0.000	0.000	0.000
241	A	396	MET	0	-0.024	-0.018	39.920	0.000	0.000	0.000	0.000	0.000	0.000
242	A	397	THR	0	-0.009	-0.009	38.649	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	398	GLN	0	-0.035	-0.021	41.032	0.003	0.003	0.000	0.000	0.000	0.000
244	A	399	ALA	0	0.013	-0.006	41.051	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	400	ASN	0	-0.047	-0.019	42.531	0.003	0.003	0.000	0.000	0.000	0.000
246	A	401	SER	0	0.008	0.002	42.603	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	402	THR	0	-0.030	-0.028	43.502	0.003	0.003	0.000	0.000	0.000	0.000
248	A	403	LEU	0	0.007	0.006	43.662	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	404	PRO	0	-0.025	-0.024	42.478	0.002	0.002	0.000	0.000	0.000	0.000
250	A	405	ASP	-1	-0.784	-0.846	45.013	-0.059	-0.059	0.000	0.000	0.000	0.000
251	A	406	ASP	-1	-0.846	-0.895	47.235	-0.059	-0.059	0.000	0.000	0.000	0.000
252	A	407	SER	0	-0.045	-0.028	48.873	0.002	0.002	0.000	0.000	0.000	0.000
253	A	408	GLN	0	-0.022	-0.023	48.277	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	409	HIS	0	-0.041	-0.019	46.990	0.003	0.003	0.000	0.000	0.000	0.000
255	A	410	ASP	-1	-0.798	-0.890	47.197	-0.045	-0.045	0.000	0.000	0.000	0.000
256	A	411	GLY	0	0.026	0.019	46.424	0.001	0.001	0.000	0.000	0.000	0.000
257	A	412	GLN	0	-0.045	-0.035	45.005	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	413	SER	0	-0.007	-0.017	41.373	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	414	VAL	0	-0.017	-0.001	42.798	0.001	0.001	0.000	0.000	0.000	0.000
260	A	415	ARG	1	0.829	0.897	32.583	0.065	0.065	0.000	0.000	0.000	0.000
261	A	416	PHE	0	0.006	0.002	40.191	0.003	0.003	0.000	0.000	0.000	0.000
262	A	417	LEU	0	0.001	0.000	33.698	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	418	TYR	0	-0.052	-0.046	37.575	0.003	0.003	0.000	0.000	0.000	0.000
264	A	419	ASN	0	-0.018	-0.020	33.448	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	420	LYS	1	0.843	0.946	36.336	0.018	0.018	0.000	0.000	0.000	0.000
266	A	421	SER	0	0.001	-0.029	35.133	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	422	LEU	0	0.031	0.012	29.704	0.000	0.000	0.000	0.000	0.000	0.000
268	A	423	ASN	0	-0.052	-0.039	33.340	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	424	GLU	-1	-0.793	-0.872	35.380	-0.009	-0.009	0.000	0.000	0.000	0.000
270	A	425	SER	0	0.010	0.012	37.120	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	426	GLY	0	0.020	0.009	34.377	0.003	0.003	0.000	0.000	0.000	0.000
272	A	427	THR	0	-0.012	0.000	30.964	0.001	0.001	0.000	0.000	0.000	0.000
273	A	428	ASN	0	-0.006	0.004	33.210	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	429	ILE	0	0.012	0.011	30.216	0.001	0.001	0.000	0.000	0.000	0.000
275	A	430	GLN	0	0.037	0.015	33.631	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	431	LEU	0	0.034	0.016	31.874	0.001	0.001	0.000	0.000	0.000	0.000
277	A	432	VAL	0	-0.014	-0.008	35.860	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	433	GLY	0	0.033	0.017	37.796	0.001	0.001	0.000	0.000	0.000	0.000
279	A	434	TYR	0	-0.048	-0.025	38.790	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	435	ARG	1	0.877	0.918	35.994	0.073	0.073	0.000	0.000	0.000	0.000
281	A	436	TYR	0	0.003	0.018	41.504	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	437	SER	0	0.024	0.020	42.175	0.001	0.001	0.000	0.000	0.000	0.000
283	A	438	THR	0	0.000	-0.009	45.176	0.001	0.001	0.000	0.000	0.000	0.000
284	A	439	SER	0	0.018	-0.004	47.332	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	440	GLY	0	0.047	0.042	48.535	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	441	TYR	0	-0.055	-0.030	38.537	0.000	0.000	0.000	0.000	0.000	0.000
287	A	442	PHE	0	0.021	0.007	41.856	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	443	ASN	0	-0.007	0.018	36.371	0.005	0.005	0.000	0.000	0.000	0.000
289	A	444	PHE	0	0.040	0.018	32.094	0.001	0.001	0.000	0.000	0.000	0.000
290	A	445	ALA	0	0.042	0.009	33.885	0.000	0.000	0.000	0.000	0.000	0.000
291	A	446	ASP	-1	-0.841	-0.921	35.643	-0.084	-0.084	0.000	0.000	0.000	0.000
292	A	447	THR	0	-0.037	-0.036	38.515	0.003	0.003	0.000	0.000	0.000	0.000
293	A	448	THR	0	-0.043	0.004	34.699	0.002	0.002	0.000	0.000	0.000	0.000
294	A	449	TYR	0	-0.040	-0.037	37.308	-0.007	-0.007	0.000	0.000	0.000	0.000
295	A	450	SER	0	0.011	-0.004	39.981	0.003	0.003	0.000	0.000	0.000	0.000
296	A	451	ARG	1	0.813	0.904	42.772	0.065	0.065	0.000	0.000	0.000	0.000
297	A	452	MET	0	-0.017	-0.022	45.174	0.002	0.002	0.000	0.000	0.000	0.000
298	A	453	ASN	0	-0.003	-0.001	41.000	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	454	GLY	0	0.054	0.037	43.948	0.002	0.002	0.000	0.000	0.000	0.000
300	A	471	THR	0	0.049	0.001	39.194	0.003	0.003	0.000	0.000	0.000	0.000
301	A	472	ASP	-1	-0.894	-0.927	36.351	-0.109	-0.109	0.000	0.000	0.000	0.000
302	A	473	TYR	0	0.013	0.023	39.771	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	474	TYR	0	-0.003	0.004	40.747	0.000	0.000	0.000	0.000	0.000	0.000
304	A	475	ASN	0	0.054	0.002	43.017	0.001	0.001	0.000	0.000	0.000	0.000
305	A	476	LEU	0	0.000	0.010	41.765	0.001	0.001	0.000	0.000	0.000	0.000
306	A	477	ALA	0	-0.032	-0.010	45.688	0.002	0.002	0.000	0.000	0.000	0.000
307	A	478	TYR	0	-0.062	-0.027	47.277	0.003	0.003	0.000	0.000	0.000	0.000
308	A	479	ASN	0	0.035	0.014	44.220	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	480	LYS	1	0.901	0.931	36.433	0.089	0.089	0.000	0.000	0.000	0.000
310	A	481	ARG	1	0.910	0.971	43.353	0.043	0.043	0.000	0.000	0.000	0.000
311	A	482	GLY	0	0.004	-0.004	44.689	0.001	0.001	0.000	0.000	0.000	0.000
312	A	483	LYS	1	0.794	0.898	37.311	0.068	0.068	0.000	0.000	0.000	0.000
313	A	484	LEU	0	0.008	-0.003	41.469	0.002	0.002	0.000	0.000	0.000	0.000
314	A	485	GLN	0	-0.014	-0.028	34.034	-0.005	-0.005	0.000	0.000	0.000	0.000
315	A	486	LEU	0	-0.002	0.008	38.455	0.004	0.004	0.000	0.000	0.000	0.000
316	A	487	THR	0	0.034	0.012	32.747	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	488	VAL	0	-0.055	-0.025	35.794	0.002	0.002	0.000	0.000	0.000	0.000
318	A	489	THR	0	0.007	-0.005	33.736	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	490	GLN	0	-0.040	-0.017	36.670	0.003	0.003	0.000	0.000	0.000	0.000
320	A	491	GLN	0	0.023	0.009	35.101	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	492	LEU	0	-0.033	-0.007	38.356	0.003	0.003	0.000	0.000	0.000	0.000
322	A	493	GLY	0	0.064	0.026	41.004	0.001	0.001	0.000	0.000	0.000	0.000
323	A	494	ARG	1	0.923	0.944	32.720	0.009	0.009	0.000	0.000	0.000	0.000
324	A	495	THR	0	0.043	0.031	37.550	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	496	SER	0	0.002	0.014	39.536	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	497	THR	0	-0.057	-0.014	34.862	0.000	0.000	0.000	0.000	0.000	0.000
327	A	498	LEU	0	0.013	0.013	38.045	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	499	TYR	0	-0.005	-0.007	34.837	0.003	0.003	0.000	0.000	0.000	0.000
329	A	500	LEU	0	0.005	0.001	37.388	0.000	0.000	0.000	0.000	0.000	0.000
330	A	501	SER	0	-0.024	-0.018	35.620	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	502	GLY	0	0.032	0.013	37.632	0.000	0.000	0.000	0.000	0.000	0.000
332	A	503	SER	0	-0.017	0.009	37.418	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	504	HIS	0	0.010	-0.007	39.542	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	505	GLN	0	0.009	0.000	40.580	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	506	THR	0	0.041	0.028	43.073	0.001	0.001	0.000	0.000	0.000	0.000
336	A	507	TYR	0	-0.024	-0.013	42.288	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	508	TRP	0	-0.016	-0.005	47.161	0.005	0.005	0.000	0.000	0.000	0.000
338	A	509	GLY	0	0.004	0.006	49.884	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	510	THR	0	-0.020	-0.006	50.460	0.001	0.001	0.000	0.000	0.000	0.000
340	A	511	SER	0	0.005	-0.003	51.389	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	512	ASN	0	-0.038	-0.021	48.210	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	513	VAL	0	-0.025	-0.024	46.586	0.001	0.001	0.000	0.000	0.000	0.000
343	A	514	ASP	-1	-0.802	-0.897	40.621	-0.074	-0.074	0.000	0.000	0.000	0.000
344	A	515	GLU	-1	-0.827	-0.910	42.701	-0.047	-0.047	0.000	0.000	0.000	0.000
345	A	516	GLN	0	-0.003	0.002	35.858	0.001	0.001	0.000	0.000	0.000	0.000
346	A	517	PHE	0	0.000	-0.019	39.769	0.001	0.001	0.000	0.000	0.000	0.000
347	A	518	GLN	0	0.012	0.010	36.158	0.001	0.001	0.000	0.000	0.000	0.000
348	A	519	ALA	0	-0.020	-0.006	38.298	0.001	0.001	0.000	0.000	0.000	0.000
349	A	520	GLY	0	0.049	0.028	38.367	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	521	LEU	0	-0.037	-0.018	39.203	0.002	0.002	0.000	0.000	0.000	0.000
351	A	522	ASN	0	-0.002	0.004	36.689	0.002	0.002	0.000	0.000	0.000	0.000
352	A	523	THR	0	0.001	-0.024	39.139	0.002	0.002	0.000	0.000	0.000	0.000
353	A	524	ALA	0	0.005	0.005	36.954	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	525	PHE	0	-0.074	-0.049	38.740	0.002	0.002	0.000	0.000	0.000	0.000
355	A	526	GLU	-1	-0.911	-0.956	38.078	-0.011	-0.011	0.000	0.000	0.000	0.000
356	A	527	ASP	-1	-0.905	-0.937	40.933	-0.008	-0.008	0.000	0.000	0.000	0.000
357	A	528	ILE	0	-0.062	-0.039	42.947	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	529	ASN	0	-0.046	-0.016	36.752	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	530	TRP	0	0.041	0.019	41.034	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	531	THR	0	0.023	0.003	37.899	0.000	0.000	0.000	0.000	0.000	0.000
361	A	532	LEU	0	0.015	0.029	40.604	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	533	SER	0	-0.030	-0.033	39.134	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	534	TYR	0	-0.018	-0.003	41.105	0.002	0.002	0.000	0.000	0.000	0.000
364	A	535	SER	0	0.051	0.046	40.221	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	536	LEU	0	-0.016	-0.015	41.676	0.003	0.003	0.000	0.000	0.000	0.000
366	A	537	THR	0	-0.011	0.005	39.855	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	538	LYS	1	0.810	0.895	42.543	0.051	0.051	0.000	0.000	0.000	0.000
368	A	539	ASN	0	-0.011	0.002	40.383	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	540	ALA	0	0.021	0.010	43.906	0.004	0.004	0.000	0.000	0.000	0.000
370	A	541	TRP	0	0.013	0.002	42.721	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	542	GLN	0	0.030	0.022	43.658	0.003	0.003	0.000	0.000	0.000	0.000
372	A	543	LYS	1	0.925	0.981	48.598	0.045	0.045	0.000	0.000	0.000	0.000
373	A	544	GLY	0	-0.021	-0.025	50.208	0.002	0.002	0.000	0.000	0.000	0.000
374	A	545	ARG	1	0.864	0.901	47.269	0.040	0.040	0.000	0.000	0.000	0.000
375	A	546	ASP	-1	-0.768	-0.846	44.560	-0.055	-0.055	0.000	0.000	0.000	0.000
376	A	547	GLN	0	-0.002	-0.003	45.211	0.000	0.000	0.000	0.000	0.000	0.000
377	A	548	MET	0	-0.009	0.016	41.385	0.000	0.000	0.000	0.000	0.000	0.000
378	A	549	LEU	0	-0.045	-0.019	44.447	0.000	0.000	0.000	0.000	0.000	0.000
379	A	550	ALA	0	0.066	0.041	41.792	0.000	0.000	0.000	0.000	0.000	0.000
380	A	551	LEU	0	-0.045	-0.026	43.741	0.001	0.001	0.000	0.000	0.000	0.000
381	A	552	ASN	0	0.027	0.005	39.980	0.000	0.000	0.000	0.000	0.000	0.000
382	A	553	VAL	0	-0.015	-0.007	42.369	0.001	0.001	0.000	0.000	0.000	0.000
383	A	554	ASN	0	0.010	-0.006	38.628	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	555	ILE	0	0.011	0.003	42.055	0.002	0.002	0.000	0.000	0.000	0.000
385	A	556	PRO	0	0.024	0.034	40.210	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	557	PHE	0	-0.039	-0.026	42.123	0.002	0.002	0.000	0.000	0.000	0.000
387	A	572	ALA	0	0.028	-0.004	38.733	0.001	0.001	0.000	0.000	0.000	0.000
388	A	573	SER	0	0.030	0.027	38.029	0.001	0.001	0.000	0.000	0.000	0.000
389	A	574	ALA	0	0.001	0.016	38.843	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	575	SER	0	0.023	0.003	39.209	0.002	0.002	0.000	0.000	0.000	0.000
391	A	576	TYR	0	-0.032	-0.025	41.207	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	577	SER	0	-0.054	-0.028	41.016	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	578	MET	0	-0.032	-0.002	43.071	0.000	0.000	0.000	0.000	0.000	0.000
394	A	579	SER	0	-0.010	-0.005	42.236	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	580	HIS	0	0.017	0.008	44.223	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	581	ASP	-1	-0.829	-0.917	42.771	-0.052	-0.052	0.000	0.000	0.000	0.000
397	A	582	LEU	0	-0.029	-0.011	45.928	0.002	0.002	0.000	0.000	0.000	0.000
398	A	583	ASN	0	0.020	-0.015	45.209	-0.003	-0.003	0.000	0.000	0.000	0.000
399	A	584	GLY	0	0.006	0.006	47.964	0.000	0.000	0.000	0.000	0.000	0.000
400	A	585	ARG	1	0.874	0.932	50.865	0.036	0.036	0.000	0.000	0.000	0.000
401	A	586	MET	0	0.004	0.024	47.465	0.001	0.001	0.000	0.000	0.000	0.000
402	A	587	THR	0	-0.026	-0.036	49.248	0.001	0.001	0.000	0.000	0.000	0.000
403	A	588	ASN	0	0.001	-0.007	44.198	0.001	0.001	0.000	0.000	0.000	0.000
404	A	589	LEU	0	0.002	0.016	47.579	0.001	0.001	0.000	0.000	0.000	0.000
405	A	590	ALA	0	0.044	0.017	44.643	0.000	0.000	0.000	0.000	0.000	0.000
406	A	591	GLY	0	0.049	0.002	46.539	0.001	0.001	0.000	0.000	0.000	0.000
407	A	592	VAL	0	-0.069	0.006	42.817	0.001	0.001	0.000	0.000	0.000	0.000
408	A	593	TYR	0	0.012	0.018	40.805	0.001	0.001	0.000	0.000	0.000	0.000
409	A	594	GLY	0	0.033	0.009	37.914	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	595	THR	0	-0.066	-0.031	35.887	0.002	0.002	0.000	0.000	0.000	0.000
411	A	596	LEU	0	0.024	0.019	31.386	-0.005	-0.005	0.000	0.000	0.000	0.000
412	A	597	LEU	0	-0.032	-0.035	31.839	0.004	0.004	0.000	0.000	0.000	0.000
413	A	598	GLU	-1	-0.847	-0.934	28.008	-0.042	-0.042	0.000	0.000	0.000	0.000
414	A	599	ASP	-1	-0.892	-0.932	29.312	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	600	ASN	0	-0.115	-0.066	27.136	0.001	0.001	0.000	0.000	0.000	0.000
416	A	601	ASN	0	-0.023	-0.006	24.635	0.001	0.001	0.000	0.000	0.000	0.000
417	A	602	LEU	0	-0.002	0.020	26.285	-0.012	-0.012	0.000	0.000	0.000	0.000
418	A	603	SER	0	-0.019	-0.022	28.918	0.006	0.006	0.000	0.000	0.000	0.000
419	A	604	TYR	0	-0.042	-0.017	31.290	-0.006	-0.006	0.000	0.000	0.000	0.000
420	A	605	SER	0	-0.016	-0.040	34.413	0.005	0.005	0.000	0.000	0.000	0.000
421	A	606	VAL	0	-0.012	-0.005	36.912	-0.004	-0.004	0.000	0.000	0.000	0.000
422	A	607	GLN	0	0.072	0.053	38.986	0.000	0.000	0.000	0.000	0.000	0.000
423	A	608	THR	0	-0.010	-0.016	42.239	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	609	GLY	0	0.063	0.027	45.807	0.001	0.001	0.000	0.000	0.000	0.000
425	A	610	TYR	0	-0.082	-0.021	48.230	0.000	0.000	0.000	0.000	0.000	0.000
426	A	611	ALA	0	0.055	0.040	47.337	0.000	0.000	0.000	0.000	0.000	0.000
427	A	612	GLY	0	0.073	0.041	49.421	0.001	0.001	0.000	0.000	0.000	0.000
428	A	613	GLY	0	-0.031	-0.026	51.074	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	614	GLY	0	-0.036	-0.023	52.705	0.002	0.002	0.000	0.000	0.000	0.000
430	A	615	ASP	-1	-0.918	-0.954	51.969	-0.045	-0.045	0.000	0.000	0.000	0.000
431	A	616	GLY	0	-0.015	0.003	53.182	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	617	ASN	0	-0.100	-0.061	53.749	0.002	0.002	0.000	0.000	0.000	0.000
433	A	618	SER	0	-0.010	-0.005	53.445	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	619	GLY	0	0.041	0.027	51.981	0.001	0.001	0.000	0.000	0.000	0.000
435	A	620	SER	0	-0.088	-0.057	50.271	0.001	0.001	0.000	0.000	0.000	0.000
436	A	621	THR	0	-0.007	-0.021	44.218	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	622	GLY	0	0.033	0.017	43.719	0.002	0.002	0.000	0.000	0.000	0.000
438	A	623	TYR	0	-0.052	-0.024	36.908	-0.004	-0.004	0.000	0.000	0.000	0.000
439	A	624	ALA	0	0.008	0.018	38.425	0.004	0.004	0.000	0.000	0.000	0.000
440	A	625	THR	0	-0.070	-0.038	32.724	-0.006	-0.006	0.000	0.000	0.000	0.000
441	A	626	LEU	0	0.025	0.004	31.452	0.006	0.006	0.000	0.000	0.000	0.000
442	A	627	ASN	0	-0.028	-0.031	25.945	-0.010	-0.010	0.000	0.000	0.000	0.000
443	A	628	TYR	0	0.028	0.027	22.398	0.007	0.007	0.000	0.000	0.000	0.000
444	A	629	ARG	1	0.914	0.949	21.779	0.101	0.101	0.000	0.000	0.000	0.000
445	A	630	GLY	0	0.074	0.046	19.976	0.015	0.015	0.000	0.000	0.000	0.000
446	A	631	GLY	0	-0.020	-0.015	16.284	0.004	0.004	0.000	0.000	0.000	0.000
447	A	632	TYR	0	-0.040	-0.028	14.468	-0.009	-0.009	0.000	0.000	0.000	0.000
448	A	633	GLY	0	0.026	0.019	16.910	-0.029	-0.029	0.000	0.000	0.000	0.000
449	A	634	ASN	0	-0.018	-0.015	17.735	0.050	0.050	0.000	0.000	0.000	0.000
450	A	635	ALA	0	0.006	-0.001	21.057	-0.019	-0.019	0.000	0.000	0.000	0.000
451	A	636	ASN	0	-0.019	-0.008	23.925	0.010	0.010	0.000	0.000	0.000	0.000
452	A	637	ILE	0	0.000	-0.004	27.461	-0.008	-0.008	0.000	0.000	0.000	0.000
453	A	638	GLY	0	0.035	0.029	30.808	0.006	0.006	0.000	0.000	0.000	0.000
454	A	639	TYR	0	0.002	0.019	34.363	-0.003	-0.003	0.000	0.000	0.000	0.000
455	A	640	SER	0	-0.009	-0.019	37.873	0.002	0.002	0.000	0.000	0.000	0.000
456	A	641	HIS	0	-0.079	-0.042	40.392	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	642	SER	0	0.068	0.024	44.011	0.001	0.001	0.000	0.000	0.000	0.000
458	A	643	ASP	-1	-0.855	-0.904	47.066	-0.045	-0.045	0.000	0.000	0.000	0.000
459	A	644	ASP	-1	-0.844	-0.941	48.716	-0.054	-0.054	0.000	0.000	0.000	0.000
460	A	645	ILE	0	-0.031	-0.013	42.781	-0.002	-0.002	0.000	0.000	0.000	0.000
461	A	646	LYS	1	0.907	0.957	42.572	0.055	0.055	0.000	0.000	0.000	0.000
462	A	647	GLN	0	0.025	0.024	37.467	-0.004	-0.004	0.000	0.000	0.000	0.000
463	A	648	LEU	0	-0.013	-0.010	35.146	0.005	0.005	0.000	0.000	0.000	0.000
464	A	649	TYR	0	0.035	0.024	31.166	-0.003	-0.003	0.000	0.000	0.000	0.000
465	A	650	TYR	0	-0.006	-0.020	28.081	0.002	0.002	0.000	0.000	0.000	0.000
466	A	651	GLY	0	0.012	0.007	25.665	-0.007	-0.007	0.000	0.000	0.000	0.000
467	A	652	VAL	0	-0.032	-0.011	20.083	0.010	0.010	0.000	0.000	0.000	0.000
468	A	653	SER	0	0.024	0.021	18.853	-0.014	-0.014	0.000	0.000	0.000	0.000
469	A	654	GLY	0	0.021	0.026	15.719	0.033	0.033	0.000	0.000	0.000	0.000
470	A	655	GLY	0	0.018	0.004	11.903	-0.050	-0.050	0.000	0.000	0.000	0.000
471	A	656	VAL	0	-0.042	-0.003	6.282	0.098	0.098	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:139:ALA)