FMO DATABASE

FMODB ID: 66V6Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-8460308.840306
FMO2-HF: Nuclear repulsion	8279658.310689
FMO2-HF: Total energy	-180650.529617
FMO2-MP2: Total energy	-181183.916557

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.
-0.7	2.869	1.363	-2.244	-2.686	0.009

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 : 0.030 / q_NPA : 0.012

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	-0.028	-0.007	3.810	-0.740	1.350	-0.022	-1.070	-0.997	0.004
4	A	142	LEU	0	0.016	-0.002	6.237	0.076	0.076	0.000	0.000	0.000	0.000
5	A	143	ASN	0	-0.013	-0.010	9.932	0.119	0.119	0.000	0.000	0.000	0.000
6	A	144	TYR	0	0.000	0.010	13.065	-0.001	-0.001	0.000	0.000	0.000	0.000
7	A	145	ASN	0	0.020	0.002	16.524	0.037	0.037	0.000	0.000	0.000	0.000
8	A	146	PHE	0	0.008	0.013	20.069	0.004	0.004	0.000	0.000	0.000	0.000
9	A	147	SER	0	0.029	0.010	22.838	0.016	0.016	0.000	0.000	0.000	0.000
10	A	148	GLY	0	0.014	0.009	26.528	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	149	ASN	0	-0.016	-0.033	29.490	0.009	0.009	0.000	0.000	0.000	0.000
12	A	150	SER	0	-0.041	-0.012	33.113	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	151	VAL	0	-0.008	0.008	36.323	0.004	0.004	0.000	0.000	0.000	0.000
14	A	152	GLN	0	-0.040	-0.048	39.480	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	153	ASN	0	0.048	0.015	42.892	0.000	0.000	0.000	0.000	0.000	0.000
16	A	154	ARG	1	0.993	0.996	46.252	0.046	0.046	0.000	0.000	0.000	0.000
17	A	155	ILE	0	0.018	-0.002	48.878	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	156	GLY	0	-0.021	-0.004	48.126	0.001	0.001	0.000	0.000	0.000	0.000
19	A	157	GLY	0	0.009	0.012	45.612	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	158	ASN	0	-0.062	-0.006	42.768	0.000	0.000	0.000	0.000	0.000	0.000
21	A	159	SER	0	0.002	0.006	38.930	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	160	HIS	0	0.016	0.004	35.220	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	161	TYR	0	0.016	0.012	32.010	0.001	0.001	0.000	0.000	0.000	0.000
24	A	162	ALA	0	-0.014	-0.007	28.333	0.001	0.001	0.000	0.000	0.000	0.000
25	A	163	TYR	0	0.026	0.009	26.388	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	164	LEU	0	-0.018	-0.006	19.474	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	165	ASN	0	0.001	-0.013	20.723	0.005	0.005	0.000	0.000	0.000	0.000
28	A	166	LEU	0	-0.006	0.004	15.812	-0.018	-0.018	0.000	0.000	0.000	0.000
29	A	167	GLN	0	-0.002	-0.002	13.538	0.003	0.003	0.000	0.000	0.000	0.000
30	A	168	SER	0	-0.014	-0.014	10.921	-0.085	-0.085	0.000	0.000	0.000	0.000
31	A	169	GLY	0	0.030	0.005	8.306	0.160	0.160	0.000	0.000	0.000	0.000
32	A	170	LEU	0	0.008	-0.006	5.690	-0.689	-0.689	0.000	0.000	0.000	0.000
33	A	171	ASN	0	0.008	0.004	2.313	-0.283	0.708	1.378	-0.915	-1.453	0.007
34	A	172	ILE	0	0.035	0.022	3.575	-0.770	-0.282	0.007	-0.259	-0.236	-0.002
35	A	173	GLY	0	0.044	0.031	5.550	0.394	0.394	0.000	0.000	0.000	0.000
36	A	174	ALA	0	-0.040	-0.019	7.064	-0.093	-0.093	0.000	0.000	0.000	0.000
37	A	175	TRP	0	-0.009	-0.017	8.741	-0.085	-0.085	0.000	0.000	0.000	0.000
38	A	176	ARG	1	0.773	0.867	6.451	0.527	0.527	0.000	0.000	0.000	0.000
39	A	177	LEU	0	0.033	0.019	8.219	0.231	0.231	0.000	0.000	0.000	0.000
40	A	178	ARG	1	0.826	0.909	5.796	1.772	1.772	0.000	0.000	0.000	0.000
41	A	179	ASP	-1	-0.812	-0.894	11.909	-0.430	-0.430	0.000	0.000	0.000	0.000
42	A	180	ASN	0	-0.006	0.002	14.635	-0.038	-0.038	0.000	0.000	0.000	0.000
43	A	181	THR	0	0.006	0.006	17.417	0.062	0.062	0.000	0.000	0.000	0.000
44	A	182	THR	0	0.029	0.008	20.181	-0.021	-0.021	0.000	0.000	0.000	0.000
45	A	183	TRP	0	-0.053	-0.016	23.045	0.016	0.016	0.000	0.000	0.000	0.000
46	A	184	SER	0	0.006	0.007	25.183	0.009	0.009	0.000	0.000	0.000	0.000
47	A	185	TYR	0	-0.016	-0.015	28.738	0.007	0.007	0.000	0.000	0.000	0.000
48	A	186	ASN	0	0.009	-0.018	31.373	0.006	0.006	0.000	0.000	0.000	0.000
49	A	187	SER	0	-0.036	0.002	34.981	0.003	0.003	0.000	0.000	0.000	0.000
50	A	188	SER	0	0.013	0.012	37.655	0.005	0.005	0.000	0.000	0.000	0.000
51	A	196	ASN	0	0.059	0.036	30.165	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	197	LYS	1	0.895	0.933	30.028	0.149	0.149	0.000	0.000	0.000	0.000
53	A	198	TRP	0	0.040	0.024	20.843	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	199	GLN	0	-0.011	0.002	25.238	0.006	0.006	0.000	0.000	0.000	0.000
55	A	200	HIS	0	-0.051	-0.036	20.536	-0.029	-0.029	0.000	0.000	0.000	0.000
56	A	201	ILE	0	-0.006	0.018	21.356	0.025	0.025	0.000	0.000	0.000	0.000
57	A	202	ASN	0	-0.037	-0.031	18.401	0.025	0.025	0.000	0.000	0.000	0.000
58	A	203	THR	0	0.027	0.002	15.969	-0.026	-0.026	0.000	0.000	0.000	0.000
59	A	204	TRP	0	-0.061	-0.020	13.221	0.076	0.076	0.000	0.000	0.000	0.000
60	A	205	LEU	0	0.012	-0.005	11.385	-0.133	-0.133	0.000	0.000	0.000	0.000
61	A	206	GLU	-1	-0.816	-0.887	11.500	-0.537	-0.537	0.000	0.000	0.000	0.000
62	A	207	ARG	1	0.917	0.962	11.546	0.051	0.051	0.000	0.000	0.000	0.000
63	A	208	ASP	-1	-0.792	-0.877	11.329	-0.349	-0.349	0.000	0.000	0.000	0.000
64	A	209	ILE	0	-0.059	-0.034	13.961	0.051	0.051	0.000	0.000	0.000	0.000
65	A	210	ILE	0	0.059	0.016	13.827	0.000	0.000	0.000	0.000	0.000	0.000
66	A	211	PRO	0	-0.026	-0.019	17.862	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	212	LEU	0	0.003	0.001	20.938	0.000	0.000	0.000	0.000	0.000	0.000
68	A	213	ARG	1	0.790	0.920	17.898	0.066	0.066	0.000	0.000	0.000	0.000
69	A	214	SER	0	0.053	0.000	19.187	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	215	ARG	1	0.852	0.932	13.450	0.326	0.326	0.000	0.000	0.000	0.000
71	A	216	LEU	0	-0.006	0.011	16.718	0.004	0.004	0.000	0.000	0.000	0.000
72	A	217	THR	0	-0.019	-0.013	16.240	-0.045	-0.045	0.000	0.000	0.000	0.000
73	A	218	LEU	0	0.008	-0.005	16.686	0.050	0.050	0.000	0.000	0.000	0.000
74	A	219	GLY	0	0.035	0.023	17.455	-0.054	-0.054	0.000	0.000	0.000	0.000
75	A	220	ASP	-1	-0.763	-0.843	19.458	-0.240	-0.240	0.000	0.000	0.000	0.000
76	A	221	GLY	0	0.059	0.029	19.162	-0.049	-0.049	0.000	0.000	0.000	0.000
77	A	222	TYR	0	0.001	0.000	18.594	0.011	0.011	0.000	0.000	0.000	0.000
78	A	223	THR	0	-0.026	-0.013	22.038	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	224	GLN	0	-0.002	-0.007	23.670	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	225	GLY	0	0.009	-0.002	25.186	0.012	0.012	0.000	0.000	0.000	0.000
81	A	226	ASP	-1	-0.829	-0.901	27.760	-0.119	-0.119	0.000	0.000	0.000	0.000
82	A	227	ILE	0	-0.013	0.003	29.520	0.010	0.010	0.000	0.000	0.000	0.000
83	A	228	PHE	0	-0.005	-0.006	31.650	0.006	0.006	0.000	0.000	0.000	0.000
84	A	229	ASP	-1	-0.797	-0.882	31.741	-0.110	-0.110	0.000	0.000	0.000	0.000
85	A	230	GLY	0	0.038	0.010	28.408	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	231	ILE	0	-0.039	0.005	28.144	0.000	0.000	0.000	0.000	0.000	0.000
87	A	232	ASN	0	0.044	0.012	24.121	-0.032	-0.032	0.000	0.000	0.000	0.000
88	A	233	PHE	0	0.021	0.022	21.325	0.016	0.016	0.000	0.000	0.000	0.000
89	A	234	ARG	1	0.826	0.894	23.659	0.200	0.200	0.000	0.000	0.000	0.000
90	A	235	GLY	0	0.007	-0.002	23.050	0.023	0.023	0.000	0.000	0.000	0.000
91	A	236	ALA	0	0.000	0.012	21.691	-0.025	-0.025	0.000	0.000	0.000	0.000
92	A	237	GLN	0	0.000	0.003	20.091	0.026	0.026	0.000	0.000	0.000	0.000
93	A	238	LEU	0	-0.012	-0.009	20.538	-0.020	-0.020	0.000	0.000	0.000	0.000
94	A	239	ALA	0	0.005	0.003	20.765	0.017	0.017	0.000	0.000	0.000	0.000
95	A	240	SER	0	0.051	0.015	20.243	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	241	ASP	-1	-0.865	-0.932	16.543	-0.128	-0.128	0.000	0.000	0.000	0.000
97	A	242	ASP	-1	-0.824	-0.907	18.680	-0.075	-0.075	0.000	0.000	0.000	0.000
98	A	243	ASN	0	-0.067	-0.040	17.462	-0.024	-0.024	0.000	0.000	0.000	0.000
99	A	254	PRO	0	0.012	-0.011	24.252	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	255	VAL	0	-0.029	-0.003	25.946	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	256	ILE	0	-0.013	-0.015	27.866	0.007	0.007	0.000	0.000	0.000	0.000
102	A	257	HIS	0	0.034	0.022	30.549	0.000	0.000	0.000	0.000	0.000	0.000
103	A	258	GLY	0	0.021	0.001	33.614	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	259	ILE	0	-0.030	-0.019	36.241	0.000	0.000	0.000	0.000	0.000	0.000
105	A	260	ALA	0	-0.006	0.009	36.918	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	261	ARG	1	0.836	0.908	38.999	0.074	0.074	0.000	0.000	0.000	0.000
107	A	262	GLY	0	0.019	-0.006	40.919	0.004	0.004	0.000	0.000	0.000	0.000
108	A	263	THR	0	-0.065	-0.027	36.368	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	264	ALA	0	0.016	0.024	36.471	0.000	0.000	0.000	0.000	0.000	0.000
110	A	265	GLN	0	-0.048	-0.041	32.625	0.001	0.001	0.000	0.000	0.000	0.000
111	A	266	VAL	0	-0.015	-0.014	29.886	0.002	0.002	0.000	0.000	0.000	0.000
112	A	267	THR	0	0.021	0.003	30.154	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	268	ILE	0	-0.015	0.000	27.049	0.009	0.009	0.000	0.000	0.000	0.000
114	A	269	LYS	1	0.895	0.947	28.338	0.120	0.120	0.000	0.000	0.000	0.000
115	A	270	GLN	0	0.028	0.013	24.079	0.020	0.020	0.000	0.000	0.000	0.000
116	A	271	ASN	0	-0.024	-0.023	27.978	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	272	GLY	0	0.005	0.010	29.775	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	273	TYR	0	-0.033	-0.015	25.685	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	274	ASP	-1	-0.858	-0.911	27.339	-0.191	-0.191	0.000	0.000	0.000	0.000
120	A	275	ILE	0	-0.041	-0.027	23.290	-0.024	-0.024	0.000	0.000	0.000	0.000
121	A	276	TYR	0	-0.075	-0.056	22.834	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	277	ASN	0	0.017	-0.007	25.192	0.029	0.029	0.000	0.000	0.000	0.000
123	A	278	SER	0	-0.002	0.004	26.069	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	279	THR	0	-0.013	0.006	28.304	0.006	0.006	0.000	0.000	0.000	0.000
125	A	280	VAL	0	-0.045	-0.025	30.886	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	281	PRO	0	0.009	0.012	33.134	0.003	0.003	0.000	0.000	0.000	0.000
127	A	282	PRO	0	0.010	0.010	36.112	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	283	GLY	0	0.049	0.043	38.702	0.002	0.002	0.000	0.000	0.000	0.000
129	A	284	PRO	0	-0.031	-0.031	36.377	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	285	PHE	0	-0.008	0.006	31.334	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	286	THR	0	-0.024	-0.012	28.909	0.002	0.002	0.000	0.000	0.000	0.000
132	A	287	ILE	0	0.000	0.014	25.751	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	288	ASN	0	-0.030	-0.019	23.815	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	289	ASP	-1	-0.849	-0.931	20.018	-0.238	-0.238	0.000	0.000	0.000	0.000
135	A	290	ILE	0	-0.022	0.009	19.413	-0.033	-0.033	0.000	0.000	0.000	0.000
136	A	291	TYR	0	-0.007	-0.001	16.918	0.006	0.006	0.000	0.000	0.000	0.000
137	A	292	ALA	0	-0.005	-0.005	19.292	-0.021	-0.021	0.000	0.000	0.000	0.000
138	A	293	ALA	0	-0.011	-0.004	19.461	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	294	GLY	0	0.029	0.002	20.670	0.023	0.023	0.000	0.000	0.000	0.000
140	A	295	ASN	0	-0.044	-0.017	21.793	0.032	0.032	0.000	0.000	0.000	0.000
141	A	296	SER	0	-0.034	-0.031	23.528	0.005	0.005	0.000	0.000	0.000	0.000
142	A	297	GLY	0	0.023	0.033	26.514	0.013	0.013	0.000	0.000	0.000	0.000
143	A	298	ASP	-1	-0.887	-0.955	29.315	-0.119	-0.119	0.000	0.000	0.000	0.000
144	A	299	LEU	0	-0.017	-0.018	26.265	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	300	GLN	0	-0.016	-0.013	30.612	0.008	0.008	0.000	0.000	0.000	0.000
146	A	301	VAL	0	-0.002	0.008	31.520	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	302	THR	0	-0.010	-0.013	33.124	0.012	0.012	0.000	0.000	0.000	0.000
148	A	303	ILE	0	0.014	0.007	34.278	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	304	LYS	1	0.927	0.979	35.998	0.102	0.102	0.000	0.000	0.000	0.000
150	A	305	GLU	-1	-0.779	-0.899	37.655	-0.084	-0.084	0.000	0.000	0.000	0.000
151	A	306	ALA	0	-0.046	-0.031	40.358	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	307	ASP	-1	-0.897	-0.944	42.037	-0.060	-0.060	0.000	0.000	0.000	0.000
153	A	308	GLY	0	0.040	0.019	45.223	0.001	0.001	0.000	0.000	0.000	0.000
154	A	309	SER	0	-0.059	-0.039	42.299	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	310	THR	0	0.052	-0.020	39.791	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	311	GLN	0	-0.015	0.021	39.855	0.005	0.005	0.000	0.000	0.000	0.000
157	A	312	ILE	0	-0.046	-0.007	37.788	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	313	PHE	0	0.023	0.011	35.383	0.005	0.005	0.000	0.000	0.000	0.000
159	A	314	THR	0	-0.015	-0.005	35.147	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	315	VAL	0	-0.014	-0.012	32.017	0.008	0.008	0.000	0.000	0.000	0.000
161	A	316	PRO	0	-0.030	-0.007	32.467	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	317	TYR	0	0.031	0.020	26.169	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	318	SER	0	-0.030	-0.013	29.802	0.011	0.011	0.000	0.000	0.000	0.000
164	A	319	SER	0	0.005	0.001	29.326	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	320	VAL	0	0.004	-0.001	28.477	0.008	0.008	0.000	0.000	0.000	0.000
166	A	321	PRO	0	-0.007	-0.023	31.384	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	322	LEU	0	-0.012	0.008	30.773	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	323	LEU	0	-0.031	-0.009	30.783	0.007	0.007	0.000	0.000	0.000	0.000
169	A	324	GLN	0	-0.020	-0.010	26.390	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	325	ARG	1	0.943	0.966	26.929	0.035	0.035	0.000	0.000	0.000	0.000
171	A	326	GLU	-1	-0.886	-0.961	31.089	-0.019	-0.019	0.000	0.000	0.000	0.000
172	A	327	GLY	0	0.035	0.034	32.571	0.004	0.004	0.000	0.000	0.000	0.000
173	A	328	HIS	0	-0.120	-0.056	26.196	0.000	0.000	0.000	0.000	0.000	0.000
174	A	329	THR	0	0.000	-0.016	28.227	0.000	0.000	0.000	0.000	0.000	0.000
175	A	330	ARG	1	0.813	0.926	24.254	0.114	0.114	0.000	0.000	0.000	0.000
176	A	331	TYR	0	0.013	0.016	24.235	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	332	SER	0	0.013	-0.001	24.394	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	333	ILE	0	0.022	0.010	25.367	0.007	0.007	0.000	0.000	0.000	0.000
179	A	334	THR	0	-0.043	-0.025	24.712	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	335	ALA	0	0.023	0.007	26.230	0.013	0.013	0.000	0.000	0.000	0.000
181	A	336	GLY	0	0.007	0.007	26.710	-0.013	-0.013	0.000	0.000	0.000	0.000
182	A	337	GLU	-1	-0.823	-0.888	28.066	-0.142	-0.142	0.000	0.000	0.000	0.000
183	A	338	TYR	0	-0.024	-0.048	28.308	-0.016	-0.016	0.000	0.000	0.000	0.000
184	A	339	ARG	1	0.772	0.852	22.456	0.273	0.273	0.000	0.000	0.000	0.000
185	A	340	SER	0	0.025	0.013	28.598	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	341	GLY	0	0.017	0.019	28.873	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	342	ASN	0	0.012	-0.015	29.602	0.005	0.005	0.000	0.000	0.000	0.000
188	A	343	ALA	0	0.016	0.016	32.983	0.003	0.003	0.000	0.000	0.000	0.000
189	A	344	GLN	0	-0.030	-0.030	35.629	0.006	0.006	0.000	0.000	0.000	0.000
190	A	345	GLN	0	-0.012	0.019	33.869	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	346	GLU	-1	-0.853	-0.907	35.766	-0.112	-0.112	0.000	0.000	0.000	0.000
192	A	347	LYS	1	0.804	0.889	30.801	0.137	0.137	0.000	0.000	0.000	0.000
193	A	348	PRO	0	-0.022	0.003	33.616	0.002	0.002	0.000	0.000	0.000	0.000
194	A	349	ARG	1	0.845	0.871	32.425	0.079	0.079	0.000	0.000	0.000	0.000
195	A	350	PHE	0	-0.014	-0.017	27.822	0.007	0.007	0.000	0.000	0.000	0.000
196	A	351	PHE	0	-0.017	-0.009	30.649	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	352	GLN	0	0.058	0.032	28.736	0.009	0.009	0.000	0.000	0.000	0.000
198	A	353	SER	0	-0.005	-0.001	29.231	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	354	THR	0	-0.035	-0.013	28.404	0.006	0.006	0.000	0.000	0.000	0.000
200	A	355	LEU	0	-0.016	-0.017	29.491	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	356	LEU	0	0.027	0.014	28.315	0.003	0.003	0.000	0.000	0.000	0.000
202	A	357	HIS	0	0.032	0.013	30.783	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	358	GLY	0	0.034	0.034	32.653	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	359	LEU	0	-0.039	-0.029	33.840	0.004	0.004	0.000	0.000	0.000	0.000
205	A	360	PRO	0	0.059	0.018	37.245	0.000	0.000	0.000	0.000	0.000	0.000
206	A	361	ALA	0	-0.037	-0.026	39.331	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	362	GLY	0	0.013	0.003	36.764	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	363	TRP	0	0.034	0.015	37.009	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	364	THR	0	0.002	0.007	32.950	0.000	0.000	0.000	0.000	0.000	0.000
210	A	365	ILE	0	-0.006	0.013	36.160	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	366	TYR	0	0.020	-0.008	33.421	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	367	GLY	0	0.020	0.012	34.379	0.003	0.003	0.000	0.000	0.000	0.000
213	A	368	GLY	0	-0.006	-0.007	33.567	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	369	THR	0	-0.010	-0.005	33.891	0.006	0.006	0.000	0.000	0.000	0.000
215	A	370	GLN	0	-0.016	-0.008	32.437	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	371	LEU	0	-0.027	-0.007	34.781	0.005	0.005	0.000	0.000	0.000	0.000
217	A	372	ALA	0	0.045	0.014	35.397	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	373	ASP	-1	-0.846	-0.894	37.474	-0.080	-0.080	0.000	0.000	0.000	0.000
219	A	374	ARG	1	0.829	0.893	39.881	0.076	0.076	0.000	0.000	0.000	0.000
220	A	375	TYR	0	-0.017	-0.015	37.349	0.000	0.000	0.000	0.000	0.000	0.000
221	A	376	ARG	1	0.937	0.969	39.371	0.064	0.064	0.000	0.000	0.000	0.000
222	A	377	ALA	0	0.052	0.039	37.616	0.002	0.002	0.000	0.000	0.000	0.000
223	A	378	PHE	0	-0.048	-0.028	38.463	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	379	ASN	0	0.027	0.025	36.586	0.000	0.000	0.000	0.000	0.000	0.000
225	A	380	PHE	0	-0.010	-0.012	38.645	0.002	0.002	0.000	0.000	0.000	0.000
226	A	381	GLY	0	0.039	0.024	38.682	0.000	0.000	0.000	0.000	0.000	0.000
227	A	382	ILE	0	-0.022	0.001	38.612	0.001	0.001	0.000	0.000	0.000	0.000
228	A	383	GLY	0	0.038	0.009	36.960	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	384	LYS	1	0.881	0.969	37.295	0.029	0.029	0.000	0.000	0.000	0.000
230	A	385	ASN	0	0.017	-0.002	34.183	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	386	MET	0	-0.044	-0.022	37.330	0.004	0.004	0.000	0.000	0.000	0.000
232	A	387	GLY	0	0.040	0.038	36.836	0.004	0.004	0.000	0.000	0.000	0.000
233	A	388	ALA	0	0.012	0.000	37.851	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	389	LEU	0	-0.011	-0.022	41.035	0.000	0.000	0.000	0.000	0.000	0.000
235	A	390	GLY	0	0.018	0.033	37.596	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	391	ALA	0	-0.031	-0.014	35.668	0.002	0.002	0.000	0.000	0.000	0.000
237	A	392	LEU	0	0.003	0.003	37.757	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	393	SER	0	0.006	-0.002	36.405	0.000	0.000	0.000	0.000	0.000	0.000
239	A	394	VAL	0	-0.041	-0.017	38.399	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	395	ASP	-1	-0.774	-0.877	37.200	-0.075	-0.075	0.000	0.000	0.000	0.000
241	A	396	MET	0	-0.033	-0.017	40.205	0.000	0.000	0.000	0.000	0.000	0.000
242	A	397	THR	0	-0.002	-0.016	38.862	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	398	GLN	0	-0.049	-0.024	41.421	0.002	0.002	0.000	0.000	0.000	0.000
244	A	399	ALA	0	0.013	-0.009	41.429	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	400	ASN	0	-0.052	-0.015	42.944	0.003	0.003	0.000	0.000	0.000	0.000
246	A	401	SER	0	0.008	0.004	42.756	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	402	THR	0	-0.014	-0.017	43.754	0.003	0.003	0.000	0.000	0.000	0.000
248	A	403	LEU	0	-0.001	0.006	43.959	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	404	PRO	0	-0.009	-0.020	42.863	0.002	0.002	0.000	0.000	0.000	0.000
250	A	405	ASP	-1	-0.868	-0.908	45.335	-0.061	-0.061	0.000	0.000	0.000	0.000
251	A	406	ASP	-1	-0.837	-0.893	47.618	-0.061	-0.061	0.000	0.000	0.000	0.000
252	A	407	SER	0	-0.049	-0.015	48.962	0.002	0.002	0.000	0.000	0.000	0.000
253	A	408	GLN	0	-0.013	-0.026	48.566	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	409	HIS	0	-0.020	-0.006	47.278	0.003	0.003	0.000	0.000	0.000	0.000
255	A	410	ASP	-1	-0.837	-0.907	47.423	-0.053	-0.053	0.000	0.000	0.000	0.000
256	A	411	GLY	0	0.019	0.023	46.077	0.001	0.001	0.000	0.000	0.000	0.000
257	A	412	GLN	0	-0.060	-0.057	45.411	0.000	0.000	0.000	0.000	0.000	0.000
258	A	413	SER	0	0.025	0.014	41.387	0.001	0.001	0.000	0.000	0.000	0.000
259	A	414	VAL	0	-0.007	0.013	42.857	0.000	0.000	0.000	0.000	0.000	0.000
260	A	415	ARG	1	0.844	0.905	32.848	0.089	0.089	0.000	0.000	0.000	0.000
261	A	416	PHE	0	-0.021	-0.013	40.895	0.003	0.003	0.000	0.000	0.000	0.000
262	A	417	LEU	0	-0.001	-0.002	34.265	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	418	TYR	0	-0.053	-0.041	38.146	0.004	0.004	0.000	0.000	0.000	0.000
264	A	419	ASN	0	-0.023	-0.019	33.351	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	420	LYS	1	0.867	0.927	36.084	0.043	0.043	0.000	0.000	0.000	0.000
266	A	421	SER	0	-0.012	0.000	34.950	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	422	LEU	0	0.038	0.022	29.478	0.000	0.000	0.000	0.000	0.000	0.000
268	A	423	ASN	0	-0.035	-0.037	33.347	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	424	GLU	-1	-0.792	-0.882	35.349	-0.033	-0.033	0.000	0.000	0.000	0.000
270	A	425	SER	0	0.021	0.003	36.882	0.001	0.001	0.000	0.000	0.000	0.000
271	A	426	GLY	0	-0.019	0.021	34.356	0.002	0.002	0.000	0.000	0.000	0.000
272	A	427	THR	0	-0.018	-0.021	30.863	0.001	0.001	0.000	0.000	0.000	0.000
273	A	428	ASN	0	-0.009	-0.013	33.220	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	429	ILE	0	0.016	0.018	30.449	0.001	0.001	0.000	0.000	0.000	0.000
275	A	430	GLN	0	0.030	0.005	33.967	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	431	LEU	0	0.025	0.009	32.334	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	432	VAL	0	-0.008	0.001	36.334	0.000	0.000	0.000	0.000	0.000	0.000
278	A	433	GLY	0	0.027	0.016	37.983	0.000	0.000	0.000	0.000	0.000	0.000
279	A	434	TYR	0	-0.033	-0.026	38.946	0.000	0.000	0.000	0.000	0.000	0.000
280	A	435	ARG	1	0.901	0.936	36.138	0.092	0.092	0.000	0.000	0.000	0.000
281	A	436	TYR	0	0.005	0.018	41.822	0.000	0.000	0.000	0.000	0.000	0.000
282	A	437	SER	0	-0.014	-0.008	43.039	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	438	THR	0	0.001	-0.020	45.424	0.002	0.002	0.000	0.000	0.000	0.000
284	A	439	SER	0	0.026	-0.002	47.631	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	440	GLY	0	0.049	0.044	48.801	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	441	TYR	0	-0.043	-0.020	38.880	0.000	0.000	0.000	0.000	0.000	0.000
287	A	442	PHE	0	0.008	0.010	42.225	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	443	ASN	0	-0.026	-0.007	36.706	0.003	0.003	0.000	0.000	0.000	0.000
289	A	444	PHE	0	0.023	0.001	32.293	0.002	0.002	0.000	0.000	0.000	0.000
290	A	445	ALA	0	0.028	0.002	34.088	0.000	0.000	0.000	0.000	0.000	0.000
291	A	446	ASP	-1	-0.843	-0.921	35.836	-0.093	-0.093	0.000	0.000	0.000	0.000
292	A	447	THR	0	-0.030	-0.021	38.535	0.003	0.003	0.000	0.000	0.000	0.000
293	A	448	THR	0	-0.070	-0.008	34.983	0.005	0.005	0.000	0.000	0.000	0.000
294	A	449	TYR	0	-0.006	-0.025	37.926	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	450	SER	0	0.015	0.014	40.256	0.003	0.003	0.000	0.000	0.000	0.000
296	A	451	ARG	1	0.870	0.945	43.000	0.070	0.070	0.000	0.000	0.000	0.000
297	A	452	MET	0	-0.018	-0.023	45.514	0.001	0.001	0.000	0.000	0.000	0.000
298	A	453	ASN	0	-0.008	-0.003	41.498	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	454	GLY	0	0.048	0.037	44.077	0.000	0.000	0.000	0.000	0.000	0.000
300	A	471	THR	0	0.058	0.022	39.882	0.003	0.003	0.000	0.000	0.000	0.000
301	A	472	ASP	-1	-0.920	-0.969	36.840	-0.118	-0.118	0.000	0.000	0.000	0.000
302	A	473	TYR	0	-0.013	0.010	40.140	0.000	0.000	0.000	0.000	0.000	0.000
303	A	474	TYR	0	0.020	0.013	40.870	0.001	0.001	0.000	0.000	0.000	0.000
304	A	475	ASN	0	0.023	-0.019	43.202	0.002	0.002	0.000	0.000	0.000	0.000
305	A	476	LEU	0	0.009	0.010	42.306	0.000	0.000	0.000	0.000	0.000	0.000
306	A	477	ALA	0	-0.040	-0.011	46.086	0.002	0.002	0.000	0.000	0.000	0.000
307	A	478	TYR	0	-0.055	-0.025	47.992	0.003	0.003	0.000	0.000	0.000	0.000
308	A	479	ASN	0	0.032	0.018	44.812	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	480	LYS	1	0.934	0.957	37.182	0.102	0.102	0.000	0.000	0.000	0.000
310	A	481	ARG	1	0.917	0.966	44.104	0.052	0.052	0.000	0.000	0.000	0.000
311	A	482	GLY	0	-0.009	0.008	45.122	0.000	0.000	0.000	0.000	0.000	0.000
312	A	483	LYS	1	0.829	0.900	37.897	0.082	0.082	0.000	0.000	0.000	0.000
313	A	484	LEU	0	0.018	0.008	41.617	0.001	0.001	0.000	0.000	0.000	0.000
314	A	485	GLN	0	-0.049	-0.026	34.771	-0.006	-0.006	0.000	0.000	0.000	0.000
315	A	486	LEU	0	0.011	0.004	38.766	0.004	0.004	0.000	0.000	0.000	0.000
316	A	487	THR	0	0.043	0.022	33.055	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	488	VAL	0	-0.040	-0.016	36.164	0.001	0.001	0.000	0.000	0.000	0.000
318	A	489	THR	0	-0.005	0.000	33.691	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	490	GLN	0	-0.042	-0.015	36.680	0.003	0.003	0.000	0.000	0.000	0.000
320	A	491	GLN	0	0.011	0.006	35.071	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	492	LEU	0	-0.032	-0.009	38.634	0.003	0.003	0.000	0.000	0.000	0.000
322	A	493	GLY	0	0.068	0.029	41.025	0.001	0.001	0.000	0.000	0.000	0.000
323	A	494	ARG	1	0.930	0.951	32.573	0.036	0.036	0.000	0.000	0.000	0.000
324	A	495	THR	0	0.046	0.033	37.428	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	496	SER	0	-0.013	-0.010	39.022	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	497	THR	0	-0.041	-0.023	34.762	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	498	LEU	0	-0.005	0.008	37.796	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	499	TYR	0	0.007	0.004	34.968	0.002	0.002	0.000	0.000	0.000	0.000
329	A	500	LEU	0	0.000	-0.008	37.173	0.002	0.002	0.000	0.000	0.000	0.000
330	A	501	SER	0	0.022	0.018	35.378	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	502	GLY	0	0.015	0.005	37.472	0.001	0.001	0.000	0.000	0.000	0.000
332	A	503	SER	0	-0.027	-0.002	37.996	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	504	HIS	0	-0.016	-0.022	40.056	0.000	0.000	0.000	0.000	0.000	0.000
334	A	505	GLN	0	0.005	0.003	41.110	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	506	THR	0	0.037	0.025	43.541	0.002	0.002	0.000	0.000	0.000	0.000
336	A	507	TYR	0	0.029	0.011	42.500	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	508	TRP	0	-0.026	0.002	47.815	0.006	0.006	0.000	0.000	0.000	0.000
338	A	509	GLY	0	0.019	0.012	50.545	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	510	THR	0	-0.030	-0.009	50.508	0.001	0.001	0.000	0.000	0.000	0.000
340	A	511	SER	0	0.013	-0.006	51.872	0.000	0.000	0.000	0.000	0.000	0.000
341	A	512	ASN	0	-0.065	-0.025	48.867	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	513	VAL	0	-0.008	-0.015	47.025	0.000	0.000	0.000	0.000	0.000	0.000
343	A	514	ASP	-1	-0.836	-0.929	41.052	-0.085	-0.085	0.000	0.000	0.000	0.000
344	A	515	GLU	-1	-0.870	-0.940	43.060	-0.058	-0.058	0.000	0.000	0.000	0.000
345	A	516	GLN	0	0.053	0.020	36.217	0.001	0.001	0.000	0.000	0.000	0.000
346	A	517	PHE	0	-0.019	-0.022	40.193	0.001	0.001	0.000	0.000	0.000	0.000
347	A	518	GLN	0	0.047	0.024	36.184	0.001	0.001	0.000	0.000	0.000	0.000
348	A	519	ALA	0	-0.034	-0.025	38.939	0.001	0.001	0.000	0.000	0.000	0.000
349	A	520	GLY	0	0.074	0.046	38.072	0.000	0.000	0.000	0.000	0.000	0.000
350	A	521	LEU	0	-0.059	-0.041	39.088	0.001	0.001	0.000	0.000	0.000	0.000
351	A	522	ASN	0	-0.004	-0.011	36.705	0.002	0.002	0.000	0.000	0.000	0.000
352	A	523	THR	0	-0.011	-0.013	39.219	0.003	0.003	0.000	0.000	0.000	0.000
353	A	524	ALA	0	0.035	0.023	36.566	0.000	0.000	0.000	0.000	0.000	0.000
354	A	525	PHE	0	-0.048	-0.040	38.296	0.001	0.001	0.000	0.000	0.000	0.000
355	A	526	GLU	-1	-0.951	-0.961	37.612	-0.029	-0.029	0.000	0.000	0.000	0.000
356	A	527	ASP	-1	-0.898	-0.945	40.669	-0.019	-0.019	0.000	0.000	0.000	0.000
357	A	528	ILE	0	-0.051	-0.030	43.069	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	529	ASN	0	-0.066	-0.026	36.712	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	530	TRP	0	0.043	0.029	41.023	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	531	THR	0	0.031	0.008	38.168	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	532	LEU	0	-0.003	0.018	40.846	0.000	0.000	0.000	0.000	0.000	0.000
362	A	533	SER	0	-0.023	-0.013	39.231	-0.004	-0.004	0.000	0.000	0.000	0.000
363	A	534	TYR	0	0.008	0.002	41.258	0.003	0.003	0.000	0.000	0.000	0.000
364	A	535	SER	0	0.045	0.043	40.060	-0.005	-0.005	0.000	0.000	0.000	0.000
365	A	536	LEU	0	-0.048	-0.022	41.866	0.003	0.003	0.000	0.000	0.000	0.000
366	A	537	THR	0	0.001	0.015	40.064	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	538	LYS	1	0.822	0.895	42.872	0.061	0.061	0.000	0.000	0.000	0.000
368	A	539	ASN	0	0.026	0.038	40.817	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	540	ALA	0	0.033	0.023	44.549	0.004	0.004	0.000	0.000	0.000	0.000
370	A	541	TRP	0	0.014	0.004	43.242	0.000	0.000	0.000	0.000	0.000	0.000
371	A	542	GLN	0	0.017	0.011	44.252	0.002	0.002	0.000	0.000	0.000	0.000
372	A	543	LYS	1	0.911	0.975	49.326	0.052	0.052	0.000	0.000	0.000	0.000
373	A	544	GLY	0	-0.032	-0.033	50.504	0.001	0.001	0.000	0.000	0.000	0.000
374	A	545	ARG	1	0.858	0.912	47.374	0.048	0.048	0.000	0.000	0.000	0.000
375	A	546	ASP	-1	-0.788	-0.887	44.618	-0.064	-0.064	0.000	0.000	0.000	0.000
376	A	547	GLN	0	-0.030	-0.004	45.104	0.000	0.000	0.000	0.000	0.000	0.000
377	A	548	MET	0	0.008	0.027	41.882	0.001	0.001	0.000	0.000	0.000	0.000
378	A	549	LEU	0	-0.038	-0.030	44.392	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	550	ALA	0	0.059	0.034	41.600	0.001	0.001	0.000	0.000	0.000	0.000
380	A	551	LEU	0	-0.047	-0.020	43.620	0.001	0.001	0.000	0.000	0.000	0.000
381	A	552	ASN	0	0.024	0.002	39.832	0.000	0.000	0.000	0.000	0.000	0.000
382	A	553	VAL	0	-0.025	-0.012	42.202	0.001	0.001	0.000	0.000	0.000	0.000
383	A	554	ASN	0	0.003	-0.013	38.460	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	555	ILE	0	0.027	0.003	41.710	0.001	0.001	0.000	0.000	0.000	0.000
385	A	556	PRO	0	0.024	0.033	39.956	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	557	PHE	0	-0.035	-0.024	41.966	0.002	0.002	0.000	0.000	0.000	0.000
387	A	572	ALA	0	0.009	-0.011	38.741	0.000	0.000	0.000	0.000	0.000	0.000
388	A	573	SER	0	0.005	0.018	38.192	0.000	0.000	0.000	0.000	0.000	0.000
389	A	574	ALA	0	0.050	0.036	38.561	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	575	SER	0	0.031	0.006	38.723	0.002	0.002	0.000	0.000	0.000	0.000
391	A	576	TYR	0	-0.010	-0.007	40.805	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	577	SER	0	-0.038	-0.018	40.648	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	578	MET	0	-0.016	-0.010	42.731	0.001	0.001	0.000	0.000	0.000	0.000
394	A	579	SER	0	0.011	0.020	41.985	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	580	HIS	0	-0.001	-0.004	44.061	0.001	0.001	0.000	0.000	0.000	0.000
396	A	581	ASP	-1	-0.859	-0.937	42.601	-0.064	-0.064	0.000	0.000	0.000	0.000
397	A	582	LEU	0	-0.047	-0.024	45.889	0.003	0.003	0.000	0.000	0.000	0.000
398	A	583	ASN	0	0.048	0.011	45.357	-0.004	-0.004	0.000	0.000	0.000	0.000
399	A	584	GLY	0	-0.012	0.004	47.910	0.001	0.001	0.000	0.000	0.000	0.000
400	A	585	ARG	1	0.886	0.929	50.697	0.041	0.041	0.000	0.000	0.000	0.000
401	A	586	MET	0	0.004	0.008	47.489	0.001	0.001	0.000	0.000	0.000	0.000
402	A	587	THR	0	-0.008	-0.015	49.965	0.000	0.000	0.000	0.000	0.000	0.000
403	A	588	ASN	0	0.032	0.014	44.503	0.002	0.002	0.000	0.000	0.000	0.000
404	A	589	LEU	0	0.002	0.011	47.976	0.001	0.001	0.000	0.000	0.000	0.000
405	A	590	ALA	0	0.040	0.015	44.754	0.000	0.000	0.000	0.000	0.000	0.000
406	A	591	GLY	0	0.023	-0.005	46.144	0.001	0.001	0.000	0.000	0.000	0.000
407	A	592	VAL	0	-0.064	-0.004	42.411	0.001	0.001	0.000	0.000	0.000	0.000
408	A	593	TYR	0	-0.015	0.019	40.626	0.001	0.001	0.000	0.000	0.000	0.000
409	A	594	GLY	0	0.005	-0.008	38.300	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	595	THR	0	-0.058	-0.032	36.025	0.001	0.001	0.000	0.000	0.000	0.000
411	A	596	LEU	0	0.012	0.016	31.316	-0.005	-0.005	0.000	0.000	0.000	0.000
412	A	597	LEU	0	-0.057	-0.041	32.006	0.005	0.005	0.000	0.000	0.000	0.000
413	A	598	GLU	-1	-0.920	-0.974	28.466	-0.047	-0.047	0.000	0.000	0.000	0.000
414	A	599	ASP	-1	-0.913	-0.943	29.204	-0.016	-0.016	0.000	0.000	0.000	0.000
415	A	600	ASN	0	-0.089	-0.061	26.930	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	601	ASN	0	0.014	0.024	24.096	-0.004	-0.004	0.000	0.000	0.000	0.000
417	A	602	LEU	0	0.012	0.011	26.202	-0.010	-0.010	0.000	0.000	0.000	0.000
418	A	603	SER	0	0.009	0.001	28.702	0.005	0.005	0.000	0.000	0.000	0.000
419	A	604	TYR	0	-0.048	-0.024	31.082	-0.005	-0.005	0.000	0.000	0.000	0.000
420	A	605	SER	0	-0.017	-0.040	34.217	0.004	0.004	0.000	0.000	0.000	0.000
421	A	606	VAL	0	0.000	-0.002	36.832	-0.004	-0.004	0.000	0.000	0.000	0.000
422	A	607	GLN	0	0.090	0.062	38.701	0.000	0.000	0.000	0.000	0.000	0.000
423	A	608	THR	0	-0.019	-0.027	41.975	0.000	0.000	0.000	0.000	0.000	0.000
424	A	609	GLY	0	0.044	0.025	45.582	0.001	0.001	0.000	0.000	0.000	0.000
425	A	610	TYR	0	-0.089	-0.015	48.251	0.000	0.000	0.000	0.000	0.000	0.000
426	A	611	ALA	0	0.074	0.040	47.117	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	612	GLY	0	0.010	-0.005	49.184	0.001	0.001	0.000	0.000	0.000	0.000
428	A	613	GLY	0	-0.093	-0.030	51.449	-0.002	-0.002	0.000	0.000	0.000	0.000
429	A	614	GLY	0	0.002	-0.006	52.732	0.001	0.001	0.000	0.000	0.000	0.000
430	A	615	ASP	-1	-0.898	-0.938	52.052	-0.049	-0.049	0.000	0.000	0.000	0.000
431	A	616	GLY	0	-0.016	0.012	52.809	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	617	ASN	0	-0.061	-0.039	53.987	0.002	0.002	0.000	0.000	0.000	0.000
433	A	618	SER	0	0.001	-0.017	53.592	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	619	GLY	0	0.033	0.035	52.212	0.002	0.002	0.000	0.000	0.000	0.000
435	A	620	SER	0	-0.069	-0.067	49.924	0.001	0.001	0.000	0.000	0.000	0.000
436	A	621	THR	0	-0.001	-0.022	43.956	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	622	GLY	0	0.000	0.011	43.896	0.001	0.001	0.000	0.000	0.000	0.000
438	A	623	TYR	0	-0.055	-0.032	36.693	-0.003	-0.003	0.000	0.000	0.000	0.000
439	A	624	ALA	0	0.025	0.018	38.243	0.003	0.003	0.000	0.000	0.000	0.000
440	A	625	THR	0	-0.027	-0.010	32.051	-0.006	-0.006	0.000	0.000	0.000	0.000
441	A	626	LEU	0	0.004	-0.001	31.479	0.006	0.006	0.000	0.000	0.000	0.000
442	A	627	ASN	0	-0.026	-0.027	25.898	-0.013	-0.013	0.000	0.000	0.000	0.000
443	A	628	TYR	0	0.071	0.053	22.040	0.006	0.006	0.000	0.000	0.000	0.000
444	A	629	ARG	1	0.942	0.972	22.073	0.127	0.127	0.000	0.000	0.000	0.000
445	A	630	GLY	0	0.059	0.032	19.967	0.014	0.014	0.000	0.000	0.000	0.000
446	A	631	GLY	0	-0.026	-0.015	16.130	0.003	0.003	0.000	0.000	0.000	0.000
447	A	632	TYR	0	-0.014	-0.018	14.579	-0.006	-0.006	0.000	0.000	0.000	0.000
448	A	633	GLY	0	0.033	0.017	15.801	-0.043	-0.043	0.000	0.000	0.000	0.000
449	A	634	ASN	0	-0.059	-0.038	17.739	0.041	0.041	0.000	0.000	0.000	0.000
450	A	635	ALA	0	0.034	0.015	21.147	-0.016	-0.016	0.000	0.000	0.000	0.000
451	A	636	ASN	0	-0.017	-0.003	24.012	0.006	0.006	0.000	0.000	0.000	0.000
452	A	637	ILE	0	-0.010	-0.015	27.377	-0.007	-0.007	0.000	0.000	0.000	0.000
453	A	638	GLY	0	0.033	0.020	30.641	0.006	0.006	0.000	0.000	0.000	0.000
454	A	639	TYR	0	-0.019	-0.002	34.093	-0.002	-0.002	0.000	0.000	0.000	0.000
455	A	640	SER	0	-0.001	-0.011	37.669	0.002	0.002	0.000	0.000	0.000	0.000
456	A	641	HIS	0	-0.059	-0.016	40.237	0.000	0.000	0.000	0.000	0.000	0.000
457	A	642	SER	0	0.069	0.046	43.942	0.000	0.000	0.000	0.000	0.000	0.000
458	A	643	ASP	-1	-0.878	-0.940	46.791	-0.047	-0.047	0.000	0.000	0.000	0.000
459	A	644	ASP	-1	-0.892	-0.951	48.562	-0.055	-0.055	0.000	0.000	0.000	0.000
460	A	645	ILE	0	-0.044	-0.021	42.718	-0.002	-0.002	0.000	0.000	0.000	0.000
461	A	646	LYS	1	0.916	0.953	42.714	0.055	0.055	0.000	0.000	0.000	0.000
462	A	647	GLN	0	0.039	0.016	37.689	-0.005	-0.005	0.000	0.000	0.000	0.000
463	A	648	LEU	0	0.007	0.006	35.137	0.005	0.005	0.000	0.000	0.000	0.000
464	A	649	TYR	0	0.042	0.038	30.873	-0.003	-0.003	0.000	0.000	0.000	0.000
465	A	650	TYR	0	-0.007	-0.022	27.982	0.002	0.002	0.000	0.000	0.000	0.000
466	A	651	GLY	0	0.011	0.015	25.624	-0.008	-0.008	0.000	0.000	0.000	0.000
467	A	652	VAL	0	-0.021	-0.003	19.992	0.008	0.008	0.000	0.000	0.000	0.000
468	A	653	SER	0	0.006	0.008	19.051	-0.014	-0.014	0.000	0.000	0.000	0.000
469	A	654	GLY	0	0.020	0.025	15.727	0.033	0.033	0.000	0.000	0.000	0.000
470	A	655	GLY	0	0.015	0.008	12.257	-0.054	-0.054	0.000	0.000	0.000	0.000
471	A	656	VAL	0	-0.044	-0.015	6.711	0.060	0.060	0.000	0.000	0.000	0.000

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