FMO DATABASE

FMODB ID: V24K1

Calculation Name: 3OHN-A-Xray313

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	481
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-8536872.111588
FMO2-HF: Nuclear repulsion	8355369.872721
FMO2-HF: Total energy	-181502.238867
FMO2-MP2: Total energy	-182038.412635

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:138:ACE )

Summations of interaction energy for fragment #1(A:138:ACE )

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.
-2.05	-0.344	0.28	-1.12	-0.866	-0.005

Interaction energy analysis for fragmet #1(A:138:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.020

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	140	GLY	0	-0.003	0.016	3.845	1.015	1.844	-0.006	-0.374	-0.449	-0.001
4	A	141	LEU	0	-0.011	0.003	6.926	0.033	0.033	0.000	0.000	0.000	0.000
5	A	142	LEU	0	-0.004	-0.007	10.305	0.104	0.104	0.000	0.000	0.000	0.000
6	A	143	ASN	0	0.018	0.003	13.820	-0.023	-0.023	0.000	0.000	0.000	0.000
7	A	144	TYR	0	0.025	0.023	17.285	0.019	0.019	0.000	0.000	0.000	0.000
8	A	145	ASN	0	0.015	-0.002	20.578	0.001	0.001	0.000	0.000	0.000	0.000
9	A	146	PHE	0	0.006	0.007	24.273	0.010	0.010	0.000	0.000	0.000	0.000
10	A	147	SER	0	0.058	0.022	26.937	0.000	0.000	0.000	0.000	0.000	0.000
11	A	148	GLY	0	-0.026	-0.006	30.672	0.004	0.004	0.000	0.000	0.000	0.000
12	A	149	ASN	0	-0.011	-0.034	33.477	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	150	SER	0	-0.037	-0.015	37.207	0.001	0.001	0.000	0.000	0.000	0.000
14	A	151	VAL	0	-0.028	0.004	40.304	0.000	0.000	0.000	0.000	0.000	0.000
15	A	152	GLN	0	-0.016	-0.035	43.511	0.000	0.000	0.000	0.000	0.000	0.000
16	A	153	ASN	0	0.053	0.018	46.925	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	154	ARG	1	0.989	0.995	50.267	0.023	0.023	0.000	0.000	0.000	0.000
18	A	155	ILE	0	0.016	0.000	52.413	0.000	0.000	0.000	0.000	0.000	0.000
19	A	156	GLY	0	-0.024	-0.010	51.541	0.001	0.001	0.000	0.000	0.000	0.000
20	A	157	GLY	0	-0.009	0.002	48.953	0.000	0.000	0.000	0.000	0.000	0.000
21	A	158	ASN	0	-0.050	0.004	46.442	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	159	SER	0	0.005	0.002	42.252	0.001	0.001	0.000	0.000	0.000	0.000
23	A	160	HIS	0	0.028	0.007	38.722	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	161	TYR	0	0.001	0.018	35.452	0.002	0.002	0.000	0.000	0.000	0.000
25	A	162	ALA	0	-0.009	-0.006	31.668	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	163	TYR	0	0.015	0.005	29.622	0.005	0.005	0.000	0.000	0.000	0.000
27	A	164	LEU	0	-0.013	-0.004	23.218	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	165	ASN	0	0.003	-0.010	23.940	0.004	0.004	0.000	0.000	0.000	0.000
29	A	166	LEU	0	0.008	0.010	18.391	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	167	GLN	0	-0.021	-0.022	16.225	0.009	0.009	0.000	0.000	0.000	0.000
31	A	168	SER	0	-0.009	-0.006	13.210	-0.043	-0.043	0.000	0.000	0.000	0.000
32	A	169	GLY	0	-0.003	-0.015	10.409	0.081	0.081	0.000	0.000	0.000	0.000
33	A	170	LEU	0	0.018	0.000	7.118	-0.186	-0.186	0.000	0.000	0.000	0.000
34	A	171	ASN	0	-0.018	-0.015	3.151	-0.360	-0.177	0.228	-0.226	-0.185	0.000
35	A	172	ILE	0	0.036	0.022	3.286	-0.786	-0.111	0.058	-0.502	-0.230	-0.004
36	A	173	GLY	0	0.039	0.026	4.065	-0.137	-0.118	0.000	-0.018	-0.002	0.000
37	A	174	ALA	0	-0.043	-0.018	5.460	-0.693	-0.693	0.000	0.000	0.000	0.000
38	A	175	TRP	0	0.015	-0.007	7.412	-0.208	-0.208	0.000	0.000	0.000	0.000
39	A	176	ARG	1	0.884	0.948	6.926	-0.200	-0.200	0.000	0.000	0.000	0.000
40	A	177	LEU	0	0.041	0.023	8.701	-0.094	-0.094	0.000	0.000	0.000	0.000
41	A	178	ARG	1	0.849	0.929	7.811	-0.115	-0.115	0.000	0.000	0.000	0.000
42	A	179	ASP	-1	-0.814	-0.891	13.273	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	180	ASN	0	0.006	0.014	16.143	-0.038	-0.038	0.000	0.000	0.000	0.000
44	A	181	THR	0	0.018	0.009	19.256	0.013	0.013	0.000	0.000	0.000	0.000
45	A	182	THR	0	0.014	-0.001	22.076	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	183	TRP	0	-0.045	-0.005	25.298	0.006	0.006	0.000	0.000	0.000	0.000
47	A	184	SER	0	0.010	0.002	27.513	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	185	TYR	0	-0.034	-0.025	31.176	0.003	0.003	0.000	0.000	0.000	0.000
49	A	186	ASN	0	-0.020	-0.032	33.964	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	187	SER	0	-0.018	0.004	37.675	0.003	0.003	0.000	0.000	0.000	0.000
51	A	188	SER	0	-0.001	-0.007	40.389	0.000	0.000	0.000	0.000	0.000	0.000
52	A	189	NME	0	0.030	0.024	43.740	0.000	0.000	0.000	0.000	0.000	0.000
53	A	195	ACE	0	0.059	0.013	37.426	0.001	0.001	0.000	0.000	0.000	0.000
54	A	196	ASN	0	-0.007	-0.010	31.829	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	197	LYS	1	0.930	0.980	31.757	0.016	0.016	0.000	0.000	0.000	0.000
56	A	198	TRP	0	0.050	0.033	23.049	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	199	GLN	0	-0.007	-0.007	27.071	0.003	0.003	0.000	0.000	0.000	0.000
58	A	200	HIS	0	-0.040	-0.029	21.411	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	201	ILE	0	-0.029	0.003	23.011	0.006	0.006	0.000	0.000	0.000	0.000
60	A	202	ASN	0	-0.036	-0.034	19.810	0.023	0.023	0.000	0.000	0.000	0.000
61	A	203	THR	0	0.034	-0.003	16.791	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	204	TRP	0	-0.060	-0.012	14.175	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	205	LEU	0	0.007	-0.007	11.008	0.012	0.012	0.000	0.000	0.000	0.000
64	A	206	GLU	-1	-0.864	-0.936	11.738	0.191	0.191	0.000	0.000	0.000	0.000
65	A	207	ARG	1	0.913	0.956	11.357	-0.513	-0.513	0.000	0.000	0.000	0.000
66	A	208	ASP	-1	-0.882	-0.945	11.464	0.329	0.329	0.000	0.000	0.000	0.000
67	A	209	ILE	0	-0.074	-0.043	13.193	0.050	0.050	0.000	0.000	0.000	0.000
68	A	210	ILE	0	0.050	0.012	12.414	-0.032	-0.032	0.000	0.000	0.000	0.000
69	A	211	PRO	0	-0.034	-0.023	16.577	-0.029	-0.029	0.000	0.000	0.000	0.000
70	A	212	LEU	0	0.010	0.001	19.711	-0.019	-0.019	0.000	0.000	0.000	0.000
71	A	213	ARG	1	0.855	0.958	18.054	-0.154	-0.154	0.000	0.000	0.000	0.000
72	A	214	SER	0	0.003	-0.014	18.372	-0.030	-0.030	0.000	0.000	0.000	0.000
73	A	215	ARG	1	0.937	0.994	13.643	-0.161	-0.161	0.000	0.000	0.000	0.000
74	A	216	LEU	0	-0.011	-0.001	16.217	-0.032	-0.032	0.000	0.000	0.000	0.000
75	A	217	THR	0	-0.027	-0.009	15.983	0.044	0.044	0.000	0.000	0.000	0.000
76	A	218	LEU	0	0.015	-0.009	16.860	-0.022	-0.022	0.000	0.000	0.000	0.000
77	A	219	GLY	0	0.030	0.023	17.673	0.005	0.005	0.000	0.000	0.000	0.000
78	A	220	ASP	-1	-0.813	-0.907	20.057	0.047	0.047	0.000	0.000	0.000	0.000
79	A	221	GLY	0	0.051	0.020	20.162	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	222	TYR	0	-0.013	-0.003	19.742	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	223	THR	0	-0.012	0.003	22.900	0.007	0.007	0.000	0.000	0.000	0.000
82	A	224	GLN	0	0.006	0.002	24.202	0.000	0.000	0.000	0.000	0.000	0.000
83	A	225	GLY	0	0.020	0.006	26.039	0.002	0.002	0.000	0.000	0.000	0.000
84	A	226	ASP	-1	-0.851	-0.934	28.565	0.039	0.039	0.000	0.000	0.000	0.000
85	A	227	ILE	0	-0.034	-0.015	30.548	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	228	PHE	0	-0.027	-0.020	32.371	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	229	ASP	-1	-0.845	-0.930	32.674	0.016	0.016	0.000	0.000	0.000	0.000
88	A	230	GLY	0	0.017	-0.006	29.579	0.003	0.003	0.000	0.000	0.000	0.000
89	A	231	ILE	0	-0.046	0.007	29.164	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	232	ASN	0	0.046	0.013	25.665	0.007	0.007	0.000	0.000	0.000	0.000
91	A	233	PHE	0	0.013	0.017	22.022	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	234	ARG	1	0.898	0.950	24.117	-0.043	-0.043	0.000	0.000	0.000	0.000
93	A	235	GLY	0	0.017	0.006	23.469	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	236	ALA	0	0.006	0.013	21.796	0.014	0.014	0.000	0.000	0.000	0.000
95	A	237	GLN	0	0.006	0.004	21.099	-0.024	-0.024	0.000	0.000	0.000	0.000
96	A	238	LEU	0	-0.001	-0.005	20.479	0.022	0.022	0.000	0.000	0.000	0.000
97	A	239	ALA	0	0.003	0.002	20.659	-0.016	-0.016	0.000	0.000	0.000	0.000
98	A	240	SER	0	0.050	0.030	20.048	0.018	0.018	0.000	0.000	0.000	0.000
99	A	241	ASP	-1	-0.883	-0.938	16.346	0.194	0.194	0.000	0.000	0.000	0.000
100	A	242	ASP	-1	-0.882	-0.957	18.578	0.090	0.090	0.000	0.000	0.000	0.000
101	A	243	ASN	0	-0.083	-0.050	20.130	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	244	NME	0	0.013	0.019	16.831	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	253	ACE	0	0.017	-0.003	24.504	0.000	0.000	0.000	0.000	0.000	0.000
104	A	254	PRO	0	-0.051	-0.014	25.164	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	255	VAL	0	0.014	0.008	28.908	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	256	ILE	0	-0.014	-0.017	31.181	0.005	0.005	0.000	0.000	0.000	0.000
107	A	257	HIS	0	0.023	0.007	33.886	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	258	GLY	0	0.021	0.006	37.129	0.002	0.002	0.000	0.000	0.000	0.000
109	A	259	ILE	0	-0.044	-0.026	39.947	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	260	ALA	0	0.000	0.011	41.080	0.001	0.001	0.000	0.000	0.000	0.000
111	A	261	ARG	1	0.903	0.956	43.107	0.021	0.021	0.000	0.000	0.000	0.000
112	A	262	GLY	0	0.024	-0.007	45.111	0.000	0.000	0.000	0.000	0.000	0.000
113	A	263	THR	0	-0.072	-0.032	41.001	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	264	ALA	0	0.026	0.035	40.399	0.001	0.001	0.000	0.000	0.000	0.000
115	A	265	GLN	0	-0.040	-0.030	35.754	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	266	VAL	0	-0.008	-0.013	33.490	0.004	0.004	0.000	0.000	0.000	0.000
117	A	267	THR	0	-0.004	-0.001	33.513	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	268	ILE	0	-0.012	-0.002	30.312	0.004	0.004	0.000	0.000	0.000	0.000
119	A	269	LYS	1	0.993	0.983	31.083	0.017	0.017	0.000	0.000	0.000	0.000
120	A	270	GLN	0	0.048	0.020	26.428	0.003	0.003	0.000	0.000	0.000	0.000
121	A	271	ASN	0	-0.010	-0.015	29.107	0.002	0.002	0.000	0.000	0.000	0.000
122	A	272	GLY	0	-0.003	0.009	31.393	0.002	0.002	0.000	0.000	0.000	0.000
123	A	273	TYR	0	-0.043	-0.023	27.535	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	274	ASP	-1	-0.842	-0.903	29.513	-0.037	-0.037	0.000	0.000	0.000	0.000
125	A	275	ILE	0	-0.066	-0.036	25.509	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	276	TYR	0	-0.016	-0.018	26.124	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	277	ASN	0	0.001	-0.017	28.538	0.009	0.009	0.000	0.000	0.000	0.000
128	A	278	SER	0	0.016	0.015	30.078	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	279	THR	0	-0.030	-0.010	32.478	0.005	0.005	0.000	0.000	0.000	0.000
130	A	280	VAL	0	-0.033	-0.011	35.443	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	281	PRO	0	-0.021	-0.010	37.610	0.002	0.002	0.000	0.000	0.000	0.000
132	A	282	PRO	0	0.008	0.014	40.797	0.000	0.000	0.000	0.000	0.000	0.000
133	A	283	GLY	0	0.072	0.053	43.331	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	284	PRO	0	-0.032	-0.026	40.592	0.000	0.000	0.000	0.000	0.000	0.000
135	A	285	PHE	0	-0.011	0.001	35.054	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	286	THR	0	-0.015	-0.007	33.044	0.003	0.003	0.000	0.000	0.000	0.000
137	A	287	ILE	0	-0.009	0.009	29.387	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	288	ASN	0	-0.024	-0.015	27.561	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	289	ASP	-1	-0.922	-0.974	24.201	-0.083	-0.083	0.000	0.000	0.000	0.000
140	A	290	ILE	0	-0.010	0.014	23.188	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	291	TYR	0	-0.006	-0.008	18.355	0.007	0.007	0.000	0.000	0.000	0.000
142	A	292	ALA	0	-0.010	-0.007	22.203	0.000	0.000	0.000	0.000	0.000	0.000
143	A	293	ALA	0	-0.020	-0.010	21.746	0.006	0.006	0.000	0.000	0.000	0.000
144	A	294	GLY	0	0.027	0.004	22.564	0.002	0.002	0.000	0.000	0.000	0.000
145	A	295	ASN	0	-0.099	-0.045	23.691	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	296	SER	0	-0.018	-0.016	25.447	0.004	0.004	0.000	0.000	0.000	0.000
147	A	297	GLY	0	0.011	0.025	28.090	0.001	0.001	0.000	0.000	0.000	0.000
148	A	298	ASP	-1	-0.889	-0.954	31.269	0.000	0.000	0.000	0.000	0.000	0.000
149	A	299	LEU	0	-0.029	-0.024	28.794	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	300	GLN	0	-0.009	0.003	33.051	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	301	VAL	0	0.002	0.012	34.468	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	302	THR	0	-0.036	-0.026	36.050	0.002	0.002	0.000	0.000	0.000	0.000
153	A	303	ILE	0	0.038	0.019	37.616	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	304	LYS	1	0.936	0.978	39.608	0.028	0.028	0.000	0.000	0.000	0.000
155	A	305	GLU	-1	-0.727	-0.867	41.518	-0.032	-0.032	0.000	0.000	0.000	0.000
156	A	306	ALA	0	-0.064	-0.041	44.261	0.001	0.001	0.000	0.000	0.000	0.000
157	A	307	ASP	-1	-0.855	-0.923	46.040	-0.021	-0.021	0.000	0.000	0.000	0.000
158	A	308	GLY	0	-0.002	0.001	49.166	0.001	0.001	0.000	0.000	0.000	0.000
159	A	309	SER	0	-0.063	-0.034	45.734	0.000	0.000	0.000	0.000	0.000	0.000
160	A	310	THR	0	0.022	-0.050	43.191	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	311	GLN	0	0.002	0.038	43.264	0.000	0.000	0.000	0.000	0.000	0.000
162	A	312	ILE	0	-0.051	-0.010	40.367	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	313	PHE	0	0.009	0.002	38.521	0.002	0.002	0.000	0.000	0.000	0.000
164	A	314	THR	0	-0.006	0.001	37.552	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	315	VAL	0	0.010	0.002	34.737	0.001	0.001	0.000	0.000	0.000	0.000
166	A	316	PRO	0	-0.026	-0.009	34.919	0.001	0.001	0.000	0.000	0.000	0.000
167	A	317	TYR	0	0.047	0.023	27.873	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	318	SER	0	-0.038	-0.013	32.295	0.001	0.001	0.000	0.000	0.000	0.000
169	A	319	SER	0	0.013	0.002	31.431	0.002	0.002	0.000	0.000	0.000	0.000
170	A	320	VAL	0	-0.004	-0.005	30.242	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	321	PRO	0	-0.034	-0.029	32.972	0.003	0.003	0.000	0.000	0.000	0.000
172	A	322	LEU	0	0.012	0.017	31.449	0.000	0.000	0.000	0.000	0.000	0.000
173	A	323	LEU	0	-0.039	-0.013	31.820	0.000	0.000	0.000	0.000	0.000	0.000
174	A	324	GLN	0	-0.007	-0.001	26.590	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	325	ARG	1	0.942	0.962	28.226	-0.035	-0.035	0.000	0.000	0.000	0.000
176	A	326	GLU	-1	-0.906	-0.965	31.389	0.046	0.046	0.000	0.000	0.000	0.000
177	A	327	GLY	0	0.053	0.037	32.108	0.002	0.002	0.000	0.000	0.000	0.000
178	A	328	HIS	0	-0.109	-0.045	25.762	0.008	0.008	0.000	0.000	0.000	0.000
179	A	329	THR	0	0.002	-0.009	27.805	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	330	ARG	1	0.865	0.956	24.555	-0.050	-0.050	0.000	0.000	0.000	0.000
181	A	331	TYR	0	0.005	-0.005	23.367	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	332	SER	0	0.008	-0.001	24.736	0.012	0.012	0.000	0.000	0.000	0.000
183	A	333	ILE	0	0.020	0.009	25.294	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	334	THR	0	-0.044	-0.020	25.046	0.009	0.009	0.000	0.000	0.000	0.000
185	A	335	ALA	0	0.028	0.005	26.360	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	336	GLY	0	-0.007	0.007	26.883	0.009	0.009	0.000	0.000	0.000	0.000
187	A	337	GLU	-1	-0.913	-0.949	28.518	0.040	0.040	0.000	0.000	0.000	0.000
188	A	338	TYR	0	-0.024	-0.043	28.993	0.003	0.003	0.000	0.000	0.000	0.000
189	A	339	ARG	1	0.768	0.874	23.468	-0.036	-0.036	0.000	0.000	0.000	0.000
190	A	340	SER	0	0.048	0.024	29.606	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	341	GLY	0	0.002	0.009	30.243	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	342	ASN	0	0.017	-0.013	30.893	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	343	ALA	0	0.009	0.016	34.404	0.003	0.003	0.000	0.000	0.000	0.000
194	A	344	GLN	0	-0.035	-0.032	36.864	0.000	0.000	0.000	0.000	0.000	0.000
195	A	345	GLN	0	-0.016	0.007	35.241	0.001	0.001	0.000	0.000	0.000	0.000
196	A	346	GLU	-1	-0.874	-0.918	36.759	0.024	0.024	0.000	0.000	0.000	0.000
197	A	347	LYS	1	0.930	0.962	31.316	-0.029	-0.029	0.000	0.000	0.000	0.000
198	A	348	PRO	0	-0.038	0.000	34.343	0.002	0.002	0.000	0.000	0.000	0.000
199	A	349	ARG	1	0.897	0.927	32.861	-0.043	-0.043	0.000	0.000	0.000	0.000
200	A	350	PHE	0	-0.025	-0.018	28.420	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	351	PHE	0	-0.008	-0.009	30.193	0.006	0.006	0.000	0.000	0.000	0.000
202	A	352	GLN	0	0.052	0.025	29.554	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	353	SER	0	0.000	0.000	29.395	0.007	0.007	0.000	0.000	0.000	0.000
204	A	354	THR	0	-0.055	-0.017	28.688	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	355	LEU	0	0.003	-0.010	29.510	0.007	0.007	0.000	0.000	0.000	0.000
206	A	356	LEU	0	0.008	0.008	28.713	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	357	HIS	0	0.040	0.011	30.661	0.008	0.008	0.000	0.000	0.000	0.000
208	A	358	GLY	0	0.034	0.031	32.448	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	359	LEU	0	-0.058	-0.034	33.828	0.001	0.001	0.000	0.000	0.000	0.000
210	A	360	PRO	0	0.063	0.021	37.438	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	361	ALA	0	-0.030	-0.019	39.402	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	362	GLY	0	0.018	0.005	37.450	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	363	TRP	0	0.027	0.016	37.756	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	364	THR	0	0.017	0.008	33.409	0.003	0.003	0.000	0.000	0.000	0.000
215	A	365	ILE	0	0.006	0.016	36.374	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	366	TYR	0	0.019	-0.012	33.724	0.004	0.004	0.000	0.000	0.000	0.000
217	A	367	GLY	0	0.027	0.012	34.524	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	368	GLY	0	-0.002	-0.011	33.772	0.004	0.004	0.000	0.000	0.000	0.000
219	A	369	THR	0	0.005	0.003	34.089	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	370	GLN	0	-0.007	0.001	33.156	0.001	0.001	0.000	0.000	0.000	0.000
221	A	371	LEU	0	-0.035	-0.014	35.156	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	372	ALA	0	0.030	0.011	35.726	0.003	0.003	0.000	0.000	0.000	0.000
223	A	373	ASP	-1	-0.869	-0.930	37.878	0.038	0.038	0.000	0.000	0.000	0.000
224	A	374	ARG	1	0.888	0.958	40.412	-0.022	-0.022	0.000	0.000	0.000	0.000
225	A	375	TYR	0	0.002	0.005	37.880	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	376	ARG	1	0.942	0.970	39.838	-0.030	-0.030	0.000	0.000	0.000	0.000
227	A	377	ALA	0	0.043	0.040	38.119	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	378	PHE	0	-0.051	-0.038	38.819	0.003	0.003	0.000	0.000	0.000	0.000
229	A	379	ASN	0	0.067	0.058	36.888	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	380	PHE	0	-0.022	-0.018	38.908	0.003	0.003	0.000	0.000	0.000	0.000
231	A	381	GLY	0	0.040	0.028	39.099	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	382	ILE	0	-0.018	0.003	38.920	0.002	0.002	0.000	0.000	0.000	0.000
233	A	383	GLY	0	0.024	0.000	37.824	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	384	LYS	1	0.878	0.970	38.037	-0.015	-0.015	0.000	0.000	0.000	0.000
235	A	385	ASN	0	0.011	-0.010	35.704	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	386	MET	0	-0.044	-0.024	38.492	0.001	0.001	0.000	0.000	0.000	0.000
237	A	387	GLY	0	0.031	0.035	38.541	0.000	0.000	0.000	0.000	0.000	0.000
238	A	388	ALA	0	0.026	0.005	39.517	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	389	LEU	0	-0.036	-0.042	42.888	0.001	0.001	0.000	0.000	0.000	0.000
240	A	390	GLY	0	0.012	0.020	39.530	0.000	0.000	0.000	0.000	0.000	0.000
241	A	391	ALA	0	-0.037	-0.014	37.306	0.002	0.002	0.000	0.000	0.000	0.000
242	A	392	LEU	0	0.000	0.000	39.353	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	393	SER	0	-0.030	-0.012	37.172	0.002	0.002	0.000	0.000	0.000	0.000
244	A	394	VAL	0	-0.005	-0.003	39.576	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	395	ASP	-1	-0.843	-0.921	38.576	0.023	0.023	0.000	0.000	0.000	0.000
246	A	396	MET	0	-0.022	-0.015	40.959	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	397	THR	0	0.007	-0.017	39.467	0.002	0.002	0.000	0.000	0.000	0.000
248	A	398	GLN	0	-0.039	-0.009	42.036	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	399	ALA	0	0.006	-0.012	42.119	0.002	0.002	0.000	0.000	0.000	0.000
250	A	400	ASN	0	-0.017	-0.003	43.580	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	401	SER	0	-0.008	-0.004	43.376	0.001	0.001	0.000	0.000	0.000	0.000
252	A	402	THR	0	-0.005	-0.010	44.485	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	403	LEU	0	-0.016	-0.002	44.793	0.001	0.001	0.000	0.000	0.000	0.000
254	A	404	PRO	0	-0.026	-0.034	44.066	0.000	0.000	0.000	0.000	0.000	0.000
255	A	405	ASP	-1	-0.872	-0.917	46.341	0.012	0.012	0.000	0.000	0.000	0.000
256	A	406	ASP	-1	-0.888	-0.939	48.600	0.018	0.018	0.000	0.000	0.000	0.000
257	A	407	SER	0	-0.062	-0.034	49.780	0.000	0.000	0.000	0.000	0.000	0.000
258	A	408	GLN	0	-0.029	-0.036	49.392	0.002	0.002	0.000	0.000	0.000	0.000
259	A	409	HIS	0	-0.023	-0.005	48.175	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	410	ASP	-1	-0.843	-0.912	48.142	0.020	0.020	0.000	0.000	0.000	0.000
261	A	411	GLY	0	0.025	0.019	46.896	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	412	GLN	0	-0.072	-0.061	46.129	0.000	0.000	0.000	0.000	0.000	0.000
263	A	413	SER	0	-0.012	-0.020	42.830	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	414	VAL	0	-0.003	0.017	43.670	0.002	0.002	0.000	0.000	0.000	0.000
265	A	415	ARG	1	0.867	0.937	34.041	-0.021	-0.021	0.000	0.000	0.000	0.000
266	A	416	PHE	0	-0.004	-0.005	42.070	0.001	0.001	0.000	0.000	0.000	0.000
267	A	417	LEU	0	-0.009	-0.008	35.784	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	418	TYR	0	-0.015	-0.006	39.778	0.001	0.001	0.000	0.000	0.000	0.000
269	A	419	ASN	0	0.006	-0.001	34.896	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	420	LYS	1	0.991	0.999	38.298	0.004	0.004	0.000	0.000	0.000	0.000
271	A	421	SER	0	0.010	0.010	37.132	0.000	0.000	0.000	0.000	0.000	0.000
272	A	422	LEU	0	0.037	0.019	32.173	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	423	ASN	0	-0.058	-0.028	34.506	0.000	0.000	0.000	0.000	0.000	0.000
274	A	424	GLU	-1	-0.915	-0.958	37.702	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	425	SER	0	-0.026	-0.011	39.903	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	426	GLY	0	0.011	-0.007	37.603	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	427	THR	0	-0.042	-0.013	34.068	0.002	0.002	0.000	0.000	0.000	0.000
278	A	428	ASN	0	0.046	0.023	36.420	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	429	ILE	0	0.016	0.013	33.221	0.002	0.002	0.000	0.000	0.000	0.000
280	A	430	GLN	0	0.019	-0.003	36.783	0.000	0.000	0.000	0.000	0.000	0.000
281	A	431	LEU	0	0.002	-0.001	34.700	0.002	0.002	0.000	0.000	0.000	0.000
282	A	432	VAL	0	-0.012	-0.005	38.727	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	433	GLY	0	0.014	0.008	39.948	0.002	0.002	0.000	0.000	0.000	0.000
284	A	434	TYR	0	-0.035	-0.023	40.916	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	435	ARG	1	0.968	0.994	36.936	-0.015	-0.015	0.000	0.000	0.000	0.000
286	A	436	TYR	0	-0.019	-0.002	43.353	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	437	SER	0	0.022	0.018	44.248	0.002	0.002	0.000	0.000	0.000	0.000
288	A	438	THR	0	-0.006	-0.011	46.610	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	439	SER	0	0.002	-0.020	48.690	0.000	0.000	0.000	0.000	0.000	0.000
290	A	440	GLY	0	0.061	0.047	49.749	0.000	0.000	0.000	0.000	0.000	0.000
291	A	441	TYR	0	-0.044	-0.017	39.964	0.002	0.002	0.000	0.000	0.000	0.000
292	A	442	PHE	0	0.005	0.002	43.208	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	443	ASN	0	-0.014	-0.005	37.721	0.003	0.003	0.000	0.000	0.000	0.000
294	A	444	PHE	0	0.038	0.005	33.237	0.000	0.000	0.000	0.000	0.000	0.000
295	A	445	ALA	0	0.024	0.002	35.248	0.000	0.000	0.000	0.000	0.000	0.000
296	A	446	ASP	-1	-0.887	-0.951	36.949	0.011	0.011	0.000	0.000	0.000	0.000
297	A	447	THR	0	-0.028	-0.026	39.441	0.000	0.000	0.000	0.000	0.000	0.000
298	A	448	THR	0	-0.039	-0.011	36.486	0.000	0.000	0.000	0.000	0.000	0.000
299	A	449	TYR	0	-0.012	0.000	39.100	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	450	SER	0	0.025	0.023	41.431	0.001	0.001	0.000	0.000	0.000	0.000
301	A	451	ARG	1	0.892	0.966	44.127	-0.011	-0.011	0.000	0.000	0.000	0.000
302	A	452	MET	0	-0.013	-0.020	46.785	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	453	ASN	0	-0.020	-0.012	43.310	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	454	GLY	0	0.076	0.045	45.664	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	455	NME	0	-0.037	-0.007	47.018	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	470	ACE	0	0.007	-0.007	46.751	0.000	0.000	0.000	0.000	0.000	0.000
307	A	471	THR	0	-0.045	-0.030	42.162	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	472	ASP	-1	-0.940	-0.975	40.257	-0.006	-0.006	0.000	0.000	0.000	0.000
309	A	473	TYR	0	0.008	0.026	42.205	0.002	0.002	0.000	0.000	0.000	0.000
310	A	474	TYR	0	0.012	0.007	42.318	0.001	0.001	0.000	0.000	0.000	0.000
311	A	475	ASN	0	0.010	-0.026	44.789	0.001	0.001	0.000	0.000	0.000	0.000
312	A	476	LEU	0	-0.004	0.000	43.678	0.000	0.000	0.000	0.000	0.000	0.000
313	A	477	ALA	0	-0.035	-0.005	47.385	0.001	0.001	0.000	0.000	0.000	0.000
314	A	478	TYR	0	-0.046	-0.018	49.528	0.000	0.000	0.000	0.000	0.000	0.000
315	A	479	ASN	0	0.078	0.063	46.018	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	480	LYS	1	0.963	0.967	39.146	-0.006	-0.006	0.000	0.000	0.000	0.000
317	A	481	ARG	1	0.924	0.975	45.629	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	482	GLY	0	-0.026	-0.005	46.632	0.001	0.001	0.000	0.000	0.000	0.000
319	A	483	LYS	1	0.834	0.924	39.783	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	484	LEU	0	0.038	0.017	43.528	0.001	0.001	0.000	0.000	0.000	0.000
321	A	485	GLN	0	-0.028	-0.023	36.885	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	486	LEU	0	0.019	0.014	41.349	0.001	0.001	0.000	0.000	0.000	0.000
323	A	487	THR	0	-0.009	-0.002	35.978	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	488	VAL	0	-0.023	-0.007	38.913	0.001	0.001	0.000	0.000	0.000	0.000
325	A	489	THR	0	-0.017	-0.003	37.115	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	490	GLN	0	-0.023	-0.010	39.847	0.002	0.002	0.000	0.000	0.000	0.000
327	A	491	GLN	0	0.017	0.021	38.859	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	492	LEU	0	-0.037	-0.014	42.026	0.002	0.002	0.000	0.000	0.000	0.000
329	A	493	GLY	0	0.058	0.022	44.458	0.000	0.000	0.000	0.000	0.000	0.000
330	A	494	ARG	1	0.936	0.958	36.750	0.037	0.037	0.000	0.000	0.000	0.000
331	A	495	THR	0	0.035	0.021	41.292	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	496	SER	0	0.024	0.016	43.048	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	497	THR	0	-0.054	-0.027	38.549	0.000	0.000	0.000	0.000	0.000	0.000
334	A	498	LEU	0	0.010	0.013	41.485	0.000	0.000	0.000	0.000	0.000	0.000
335	A	499	TYR	0	0.017	0.049	38.670	0.001	0.001	0.000	0.000	0.000	0.000
336	A	500	LEU	0	0.007	-0.012	40.589	0.000	0.000	0.000	0.000	0.000	0.000
337	A	501	SER	0	0.027	0.020	38.474	0.001	0.001	0.000	0.000	0.000	0.000
338	A	502	GLY	0	0.012	0.007	40.512	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	503	SER	0	-0.091	-0.047	40.477	0.002	0.002	0.000	0.000	0.000	0.000
340	A	504	HIS	0	0.030	0.003	42.625	0.000	0.000	0.000	0.000	0.000	0.000
341	A	505	GLN	0	0.036	0.021	42.744	0.002	0.002	0.000	0.000	0.000	0.000
342	A	506	THR	0	0.018	0.016	45.677	0.000	0.000	0.000	0.000	0.000	0.000
343	A	507	TYR	0	0.044	0.007	44.282	0.001	0.001	0.000	0.000	0.000	0.000
344	A	508	TRP	0	-0.044	-0.004	49.120	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	509	GLY	0	0.040	0.017	52.072	0.000	0.000	0.000	0.000	0.000	0.000
346	A	510	THR	0	-0.020	-0.005	52.582	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	511	SER	0	-0.004	-0.011	53.770	0.000	0.000	0.000	0.000	0.000	0.000
348	A	512	ASN	0	-0.092	-0.045	51.169	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	513	VAL	0	-0.003	-0.006	49.253	0.001	0.001	0.000	0.000	0.000	0.000
350	A	514	ASP	-1	-0.887	-0.940	43.342	-0.005	-0.005	0.000	0.000	0.000	0.000
351	A	515	GLU	-1	-0.964	-1.009	45.734	-0.006	-0.006	0.000	0.000	0.000	0.000
352	A	516	GLN	0	0.025	0.008	39.257	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	517	PHE	0	-0.028	-0.029	43.049	0.001	0.001	0.000	0.000	0.000	0.000
354	A	518	GLN	0	0.029	0.016	39.397	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	519	ALA	0	-0.025	-0.025	42.231	0.001	0.001	0.000	0.000	0.000	0.000
356	A	520	GLY	0	0.063	0.014	41.914	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	521	LEU	0	-0.042	-0.020	42.732	0.000	0.000	0.000	0.000	0.000	0.000
358	A	522	ASN	0	-0.018	-0.019	40.724	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	523	THR	0	-0.011	-0.017	43.256	0.002	0.002	0.000	0.000	0.000	0.000
360	A	524	ALA	0	0.046	0.027	40.876	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	525	PHE	0	-0.048	-0.047	42.623	0.000	0.000	0.000	0.000	0.000	0.000
362	A	526	GLU	-1	-0.955	-0.964	42.654	-0.043	-0.043	0.000	0.000	0.000	0.000
363	A	527	ASP	-1	-0.906	-0.946	45.393	-0.028	-0.028	0.000	0.000	0.000	0.000
364	A	528	ILE	0	-0.059	-0.031	47.753	0.000	0.000	0.000	0.000	0.000	0.000
365	A	529	ASN	0	-0.045	-0.022	41.253	0.001	0.001	0.000	0.000	0.000	0.000
366	A	530	TRP	0	0.027	0.022	45.678	0.001	0.001	0.000	0.000	0.000	0.000
367	A	531	THR	0	0.020	0.006	42.899	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	532	LEU	0	-0.004	0.011	45.140	0.000	0.000	0.000	0.000	0.000	0.000
369	A	533	SER	0	-0.007	-0.005	43.250	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	534	TYR	0	0.000	-0.008	44.934	0.001	0.001	0.000	0.000	0.000	0.000
371	A	535	SER	0	0.065	0.048	43.790	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	536	LEU	0	-0.053	-0.020	45.304	0.001	0.001	0.000	0.000	0.000	0.000
373	A	537	THR	0	0.001	0.008	43.283	0.000	0.000	0.000	0.000	0.000	0.000
374	A	538	LYS	1	0.921	0.962	45.922	0.006	0.006	0.000	0.000	0.000	0.000
375	A	539	ASN	0	0.056	0.056	43.281	0.001	0.001	0.000	0.000	0.000	0.000
376	A	540	ALA	0	0.037	0.015	47.130	0.000	0.000	0.000	0.000	0.000	0.000
377	A	541	TRP	0	0.029	0.017	46.004	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	542	GLN	0	0.026	0.009	47.536	0.000	0.000	0.000	0.000	0.000	0.000
379	A	543	LYS	1	0.905	0.974	51.918	0.005	0.005	0.000	0.000	0.000	0.000
380	A	544	GLY	0	-0.039	-0.046	53.411	0.000	0.000	0.000	0.000	0.000	0.000
381	A	545	ARG	1	0.898	0.945	50.374	0.010	0.010	0.000	0.000	0.000	0.000
382	A	546	ASP	-1	-0.851	-0.929	47.704	-0.015	-0.015	0.000	0.000	0.000	0.000
383	A	547	GLN	0	-0.042	-0.024	48.397	0.001	0.001	0.000	0.000	0.000	0.000
384	A	548	MET	0	-0.013	0.006	46.218	0.000	0.000	0.000	0.000	0.000	0.000
385	A	549	LEU	0	-0.035	-0.025	48.112	0.000	0.000	0.000	0.000	0.000	0.000
386	A	550	ALA	0	0.060	0.031	45.812	0.000	0.000	0.000	0.000	0.000	0.000
387	A	551	LEU	0	-0.056	-0.020	47.796	0.001	0.001	0.000	0.000	0.000	0.000
388	A	552	ASN	0	0.022	0.008	44.567	0.001	0.001	0.000	0.000	0.000	0.000
389	A	553	VAL	0	-0.022	-0.008	46.789	0.000	0.000	0.000	0.000	0.000	0.000
390	A	554	ASN	0	-0.008	-0.019	43.203	0.001	0.001	0.000	0.000	0.000	0.000
391	A	555	ILE	0	0.025	-0.001	46.636	0.001	0.001	0.000	0.000	0.000	0.000
392	A	556	PRO	0	0.014	0.026	45.079	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	557	PHE	0	-0.051	-0.038	47.113	0.002	0.002	0.000	0.000	0.000	0.000
394	A	558	NME	0	0.016	0.019	48.109	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	571	ACE	0	0.026	-0.006	42.085	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	572	ALA	0	-0.026	-0.022	42.622	0.002	0.002	0.000	0.000	0.000	0.000
397	A	573	SER	0	0.008	0.026	43.617	0.003	0.003	0.000	0.000	0.000	0.000
398	A	574	ALA	0	0.067	0.044	44.002	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	575	SER	0	0.006	-0.010	44.042	0.001	0.001	0.000	0.000	0.000	0.000
400	A	576	TYR	0	0.005	0.003	46.072	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	577	SER	0	-0.036	-0.024	45.748	0.000	0.000	0.000	0.000	0.000	0.000
402	A	578	MET	0	-0.005	-0.012	47.799	0.001	0.001	0.000	0.000	0.000	0.000
403	A	579	SER	0	0.011	0.020	46.790	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	580	HIS	0	0.014	-0.001	48.803	0.001	0.001	0.000	0.000	0.000	0.000
405	A	581	ASP	-1	-0.868	-0.933	46.904	-0.028	-0.028	0.000	0.000	0.000	0.000
406	A	582	LEU	0	-0.042	-0.026	50.214	0.001	0.001	0.000	0.000	0.000	0.000
407	A	583	ASN	0	0.043	0.016	49.781	0.000	0.000	0.000	0.000	0.000	0.000
408	A	584	GLY	0	-0.002	0.002	51.773	0.000	0.000	0.000	0.000	0.000	0.000
409	A	585	ARG	1	0.889	0.934	54.354	0.013	0.013	0.000	0.000	0.000	0.000
410	A	586	MET	0	0.026	0.013	51.266	0.000	0.000	0.000	0.000	0.000	0.000
411	A	587	THR	0	-0.010	-0.013	54.237	0.000	0.000	0.000	0.000	0.000	0.000
412	A	588	ASN	0	0.018	0.004	49.576	0.000	0.000	0.000	0.000	0.000	0.000
413	A	589	LEU	0	0.011	0.013	52.518	0.000	0.000	0.000	0.000	0.000	0.000
414	A	590	ALA	0	0.045	0.021	49.639	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	591	GLY	0	0.016	-0.005	51.181	0.000	0.000	0.000	0.000	0.000	0.000
416	A	592	VAL	0	-0.041	0.008	47.654	0.000	0.000	0.000	0.000	0.000	0.000
417	A	593	TYR	0	-0.043	0.007	46.165	0.000	0.000	0.000	0.000	0.000	0.000
418	A	594	GLY	0	0.003	-0.009	43.593	0.000	0.000	0.000	0.000	0.000	0.000
419	A	595	THR	0	-0.057	-0.019	41.369	0.000	0.000	0.000	0.000	0.000	0.000
420	A	596	LEU	0	0.032	0.016	36.827	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	597	LEU	0	-0.071	-0.044	37.510	0.003	0.003	0.000	0.000	0.000	0.000
422	A	598	GLU	-1	-0.931	-0.976	33.864	-0.093	-0.093	0.000	0.000	0.000	0.000
423	A	599	ASP	-1	-0.930	-0.946	34.681	-0.081	-0.081	0.000	0.000	0.000	0.000
424	A	600	ASN	0	-0.064	-0.050	32.342	0.006	0.006	0.000	0.000	0.000	0.000
425	A	601	ASN	0	0.004	0.020	29.628	0.006	0.006	0.000	0.000	0.000	0.000
426	A	602	LEU	0	0.011	0.005	31.722	0.000	0.000	0.000	0.000	0.000	0.000
427	A	603	SER	0	0.004	-0.001	34.217	0.005	0.005	0.000	0.000	0.000	0.000
428	A	604	TYR	0	-0.026	-0.013	36.565	0.000	0.000	0.000	0.000	0.000	0.000
429	A	605	SER	0	-0.031	-0.035	39.656	0.002	0.002	0.000	0.000	0.000	0.000
430	A	606	VAL	0	0.009	0.001	42.169	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	607	GLN	0	0.084	0.044	43.874	0.000	0.000	0.000	0.000	0.000	0.000
432	A	608	THR	0	-0.025	-0.026	47.147	0.000	0.000	0.000	0.000	0.000	0.000
433	A	609	GLY	0	0.049	0.028	50.711	0.000	0.000	0.000	0.000	0.000	0.000
434	A	610	TYR	0	-0.084	-0.008	53.238	0.000	0.000	0.000	0.000	0.000	0.000
435	A	611	ALA	0	0.056	0.027	51.857	0.000	0.000	0.000	0.000	0.000	0.000
436	A	612	GLY	0	0.014	-0.001	53.784	0.000	0.000	0.000	0.000	0.000	0.000
437	A	613	GLY	0	-0.098	-0.034	55.702	0.000	0.000	0.000	0.000	0.000	0.000
438	A	614	GLY	0	-0.011	-0.012	56.814	0.000	0.000	0.000	0.000	0.000	0.000
439	A	615	ASP	-1	-0.883	-0.925	55.870	-0.014	-0.014	0.000	0.000	0.000	0.000
440	A	616	GLY	0	-0.024	0.003	56.925	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	617	ASN	0	-0.031	-0.028	58.314	0.001	0.001	0.000	0.000	0.000	0.000
442	A	618	SER	0	0.006	-0.009	58.019	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	619	GLY	0	0.044	0.039	56.871	0.000	0.000	0.000	0.000	0.000	0.000
444	A	620	SER	0	-0.074	-0.074	54.933	0.000	0.000	0.000	0.000	0.000	0.000
445	A	621	THR	0	-0.028	-0.071	48.742	0.000	0.000	0.000	0.000	0.000	0.000
446	A	622	GLY	0	-0.010	0.005	48.907	0.000	0.000	0.000	0.000	0.000	0.000
447	A	623	TYR	0	-0.036	-0.014	41.726	0.000	0.000	0.000	0.000	0.000	0.000
448	A	624	ALA	0	0.023	0.012	43.452	0.000	0.000	0.000	0.000	0.000	0.000
449	A	625	THR	0	-0.066	-0.018	37.537	-0.003	-0.003	0.000	0.000	0.000	0.000
450	A	626	LEU	0	0.034	0.004	36.763	0.001	0.001	0.000	0.000	0.000	0.000
451	A	627	ASN	0	0.013	-0.006	30.916	-0.008	-0.008	0.000	0.000	0.000	0.000
452	A	628	TYR	0	0.055	0.044	27.507	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	629	ARG	1	0.955	0.976	27.460	0.089	0.089	0.000	0.000	0.000	0.000
454	A	630	GLY	0	0.063	0.035	25.478	0.003	0.003	0.000	0.000	0.000	0.000
455	A	631	GLY	0	-0.023	-0.014	21.642	0.005	0.005	0.000	0.000	0.000	0.000
456	A	632	TYR	0	-0.046	-0.024	19.363	-0.013	-0.013	0.000	0.000	0.000	0.000
457	A	633	GLY	0	0.037	0.016	21.154	-0.017	-0.017	0.000	0.000	0.000	0.000
458	A	634	ASN	0	-0.064	-0.033	23.119	0.007	0.007	0.000	0.000	0.000	0.000
459	A	635	ALA	0	0.027	0.010	26.462	-0.003	-0.003	0.000	0.000	0.000	0.000
460	A	636	ASN	0	0.002	0.008	29.206	0.000	0.000	0.000	0.000	0.000	0.000
461	A	637	ILE	0	-0.007	-0.013	32.524	0.000	0.000	0.000	0.000	0.000	0.000
462	A	638	GLY	0	0.007	0.005	35.688	0.001	0.001	0.000	0.000	0.000	0.000
463	A	639	TYR	0	-0.027	-0.005	39.121	0.001	0.001	0.000	0.000	0.000	0.000
464	A	640	SER	0	0.001	-0.015	42.622	0.001	0.001	0.000	0.000	0.000	0.000
465	A	641	HIS	0	-0.039	-0.009	45.129	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	642	SER	0	0.081	0.088	48.764	0.000	0.000	0.000	0.000	0.000	0.000
467	A	643	ASP	-1	-0.905	-0.949	51.536	-0.023	-0.023	0.000	0.000	0.000	0.000
468	A	644	ASP	-1	-0.894	-0.948	53.303	-0.023	-0.023	0.000	0.000	0.000	0.000
469	A	645	ILE	0	-0.067	-0.034	47.087	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	646	LYS	1	0.929	0.960	47.237	0.030	0.030	0.000	0.000	0.000	0.000
471	A	647	GLN	0	0.021	0.012	41.412	-0.002	-0.002	0.000	0.000	0.000	0.000
472	A	648	LEU	0	0.020	0.009	39.758	0.000	0.000	0.000	0.000	0.000	0.000
473	A	649	TYR	0	0.037	0.035	35.843	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	650	TYR	0	-0.002	-0.016	32.169	-0.002	-0.002	0.000	0.000	0.000	0.000
475	A	651	GLY	0	0.016	0.019	30.190	0.002	0.002	0.000	0.000	0.000	0.000
476	A	652	VAL	0	-0.008	0.006	24.766	-0.004	-0.004	0.000	0.000	0.000	0.000
477	A	653	SER	0	-0.013	-0.003	23.820	0.005	0.005	0.000	0.000	0.000	0.000
478	A	654	GLY	0	0.017	0.015	20.759	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	655	GLY	0	0.010	0.000	17.164	0.005	0.005	0.000	0.000	0.000	0.000
480	A	656	VAL	0	-0.040	-0.004	11.963	-0.010	-0.010	0.000	0.000	0.000	0.000
481	A	657	NME	0	-0.019	-0.017	11.397	-0.054	-0.054	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:138:ACE )