FMO DATABASE

FMODB ID: 8N2YY

Calculation Name: 3UE3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3UE3

Chain ID: A

ChEMBL ID:

UniProt ID: C0VN42

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	436
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7425772.842312
FMO2-HF: Nuclear repulsion	7259825.608039
FMO2-HF: Total energy	-165947.234273
FMO2-MP2: Total energy	-166429.071982

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:69:THR)

Summations of interaction energy for fragment #1(A:69:THR)

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.
-16.459	-10.086	11.346	-7.522	-10.196	-0.015

Interaction energy analysis for fragmet #1(A:69:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.032 / q_NPA : -0.029

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	71	ARG	1	0.796	0.869	3.803	1.753	3.984	-0.018	-1.177	-1.036	0.002
4	A	72	LEU	0	-0.024	0.000	5.662	0.429	0.429	0.000	0.000	0.000	0.000
5	A	73	GLU	-1	-0.829	-0.917	8.524	-0.867	-0.867	0.000	0.000	0.000	0.000
6	A	74	ALA	0	0.046	0.027	11.675	0.142	0.142	0.000	0.000	0.000	0.000
7	A	75	MET	0	-0.083	-0.030	14.279	-0.010	-0.010	0.000	0.000	0.000	0.000
8	A	76	ARG	1	0.819	0.891	17.676	0.426	0.426	0.000	0.000	0.000	0.000
9	A	77	GLY	0	0.045	0.035	20.178	0.019	0.019	0.000	0.000	0.000	0.000
10	A	78	VAL	0	-0.034	-0.022	23.185	-0.017	-0.017	0.000	0.000	0.000	0.000
11	A	79	ILE	0	0.007	0.017	26.509	0.016	0.016	0.000	0.000	0.000	0.000
12	A	80	SER	0	-0.012	-0.028	29.460	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	81	ASP	-1	-0.744	-0.851	32.598	-0.102	-0.102	0.000	0.000	0.000	0.000
14	A	82	ARG	1	0.810	0.864	36.031	0.074	0.074	0.000	0.000	0.000	0.000
15	A	83	HIS	0	-0.086	-0.052	38.542	0.010	0.010	0.000	0.000	0.000	0.000
16	A	84	GLY	0	0.006	0.019	34.626	0.004	0.004	0.000	0.000	0.000	0.000
17	A	85	VAL	0	-0.038	-0.011	34.241	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	86	PRO	0	-0.005	-0.007	30.930	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	87	LEU	0	-0.046	-0.033	31.823	0.001	0.001	0.000	0.000	0.000	0.000
20	A	88	ALA	0	-0.003	-0.006	28.056	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	89	ILE	0	0.002	0.010	26.260	0.008	0.008	0.000	0.000	0.000	0.000
22	A	90	SER	0	0.008	-0.004	21.177	-0.020	-0.020	0.000	0.000	0.000	0.000
23	A	91	THR	0	-0.001	0.001	22.928	0.018	0.018	0.000	0.000	0.000	0.000
24	A	92	PRO	0	-0.013	-0.007	18.955	-0.042	-0.042	0.000	0.000	0.000	0.000
25	A	93	ILE	0	-0.021	-0.015	18.622	0.059	0.059	0.000	0.000	0.000	0.000
26	A	94	MET	0	0.008	0.008	14.481	-0.082	-0.082	0.000	0.000	0.000	0.000
27	A	95	LYS	1	0.831	0.911	13.211	1.608	1.608	0.000	0.000	0.000	0.000
28	A	96	ILE	0	-0.019	-0.035	14.491	-0.090	-0.090	0.000	0.000	0.000	0.000
29	A	186	VAL	0	0.026	0.012	13.562	0.012	0.012	0.000	0.000	0.000	0.000
30	A	187	TYR	0	-0.056	-0.044	9.078	0.132	0.132	0.000	0.000	0.000	0.000
31	A	188	THR	0	-0.008	0.024	11.957	0.120	0.120	0.000	0.000	0.000	0.000
32	A	189	GLU	-1	-0.782	-0.864	10.320	-2.362	-2.362	0.000	0.000	0.000	0.000
33	A	190	LYS	1	0.936	0.968	12.199	0.813	0.813	0.000	0.000	0.000	0.000
34	A	191	SER	0	0.034	0.020	13.048	-0.138	-0.138	0.000	0.000	0.000	0.000
35	A	192	TYR	0	0.004	-0.001	14.637	0.180	0.180	0.000	0.000	0.000	0.000
36	A	193	LYS	1	0.945	0.989	18.715	0.393	0.393	0.000	0.000	0.000	0.000
37	A	194	ARG	1	0.772	0.843	22.247	0.347	0.347	0.000	0.000	0.000	0.000
38	A	195	TYR	0	-0.023	-0.014	24.697	0.005	0.005	0.000	0.000	0.000	0.000
39	A	196	TYR	0	0.007	-0.037	27.181	0.005	0.005	0.000	0.000	0.000	0.000
40	A	197	PRO	0	0.016	0.014	30.961	0.007	0.007	0.000	0.000	0.000	0.000
41	A	198	GLN	0	0.005	0.019	34.001	0.012	0.012	0.000	0.000	0.000	0.000
42	A	199	PRO	0	0.010	-0.001	35.236	0.003	0.003	0.000	0.000	0.000	0.000
43	A	200	GLN	0	0.036	0.017	36.442	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	201	PRO	0	-0.027	0.002	39.461	0.002	0.002	0.000	0.000	0.000	0.000
45	A	202	ASN	0	0.039	0.003	35.957	0.012	0.012	0.000	0.000	0.000	0.000
46	A	203	ALA	0	0.023	0.034	34.833	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	204	GLN	0	-0.050	-0.027	34.992	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	205	ILE	0	0.007	0.007	35.470	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	206	ILE	0	0.029	0.005	30.569	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	207	GLY	0	-0.020	0.005	30.821	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	208	LEU	0	-0.006	-0.014	28.180	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	209	THR	0	-0.008	0.009	23.303	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	210	ASN	0	-0.087	-0.056	21.823	0.050	0.050	0.000	0.000	0.000	0.000
54	A	211	SER	0	-0.063	-0.051	20.911	0.017	0.017	0.000	0.000	0.000	0.000
55	A	212	GLU	-1	-0.833	-0.905	17.241	-0.634	-0.634	0.000	0.000	0.000	0.000
56	A	213	GLY	0	0.055	0.043	17.537	-0.053	-0.053	0.000	0.000	0.000	0.000
57	A	214	ARG	1	0.913	0.959	19.715	0.466	0.466	0.000	0.000	0.000	0.000
58	A	215	GLY	0	0.023	0.007	21.512	0.010	0.010	0.000	0.000	0.000	0.000
59	A	216	ILE	0	-0.059	-0.039	25.082	0.003	0.003	0.000	0.000	0.000	0.000
60	A	217	GLU	-1	-0.882	-0.945	27.538	-0.198	-0.198	0.000	0.000	0.000	0.000
61	A	218	GLY	0	0.017	0.002	30.073	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	219	LEU	0	0.010	-0.007	30.875	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	220	GLU	-1	-0.692	-0.778	25.897	-0.318	-0.318	0.000	0.000	0.000	0.000
64	A	221	MET	0	-0.048	-0.013	25.912	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	222	GLN	0	-0.003	-0.012	26.875	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	223	LEU	0	-0.017	-0.002	27.264	0.007	0.007	0.000	0.000	0.000	0.000
67	A	224	ASN	0	0.065	0.039	20.582	-0.026	-0.026	0.000	0.000	0.000	0.000
68	A	225	THR	0	-0.010	-0.018	20.779	-0.035	-0.035	0.000	0.000	0.000	0.000
69	A	226	ARG	1	0.841	0.888	21.001	0.119	0.119	0.000	0.000	0.000	0.000
70	A	227	LEU	0	-0.016	0.013	22.286	0.001	0.001	0.000	0.000	0.000	0.000
71	A	228	ALA	0	-0.049	-0.028	17.899	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	229	GLY	0	0.050	0.039	17.197	-0.044	-0.044	0.000	0.000	0.000	0.000
73	A	230	VAL	0	-0.032	-0.017	12.171	-0.053	-0.053	0.000	0.000	0.000	0.000
74	A	231	ASP	-1	-0.785	-0.869	9.166	-1.254	-1.254	0.000	0.000	0.000	0.000
75	A	232	GLY	0	0.056	0.026	8.434	0.196	0.196	0.000	0.000	0.000	0.000
76	A	233	GLU	-1	-0.889	-0.934	3.511	-1.646	-1.340	0.006	-0.073	-0.239	0.000
77	A	234	GLN	0	0.024	0.026	3.603	1.890	2.247	0.001	-0.099	-0.259	0.000
78	A	235	LYS	1	0.972	0.993	2.149	-15.937	-12.055	4.259	-4.521	-3.619	-0.020
79	A	236	ILE	0	0.006	0.015	2.007	-3.578	-4.413	5.838	-1.222	-3.781	-0.002
80	A	246	LYS	1	0.879	0.928	7.390	-2.391	-2.391	0.000	0.000	0.000	0.000
81	A	247	VAL	0	-0.024	-0.030	9.017	-0.184	-0.184	0.000	0.000	0.000	0.000
82	A	248	SER	0	0.000	-0.042	8.449	-0.033	-0.033	0.000	0.000	0.000	0.000
83	A	249	GLU	-1	-0.936	-0.921	6.712	2.924	2.924	0.000	0.000	0.000	0.000
84	A	250	VAL	0	0.048	0.020	6.485	0.991	0.991	0.000	0.000	0.000	0.000
85	A	251	ILE	0	-0.086	-0.041	2.682	0.078	0.510	1.260	-0.430	-1.262	0.005
86	A	252	LYS	1	0.801	0.872	6.693	-0.172	-0.172	0.000	0.000	0.000	0.000
87	A	253	GLU	-1	-0.869	-0.935	8.493	0.125	0.125	0.000	0.000	0.000	0.000
88	A	254	VAL	0	-0.045	-0.021	10.236	-0.135	-0.135	0.000	0.000	0.000	0.000
89	A	255	GLU	-1	-0.926	-0.952	12.207	0.066	0.066	0.000	0.000	0.000	0.000
90	A	256	SER	0	-0.045	-0.039	15.520	-0.090	-0.090	0.000	0.000	0.000	0.000
91	A	257	GLY	0	0.010	0.019	17.909	0.033	0.033	0.000	0.000	0.000	0.000
92	A	258	GLU	-1	-0.811	-0.878	20.225	-0.100	-0.100	0.000	0.000	0.000	0.000
93	A	259	ASN	0	-0.004	-0.012	23.741	-0.039	-0.039	0.000	0.000	0.000	0.000
94	A	260	ILE	0	0.010	0.004	26.510	0.015	0.015	0.000	0.000	0.000	0.000
95	A	261	THR	0	-0.028	0.011	29.530	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	262	LEU	0	0.010	-0.015	32.761	0.005	0.005	0.000	0.000	0.000	0.000
97	A	263	SER	0	-0.003	-0.020	35.642	0.004	0.004	0.000	0.000	0.000	0.000
98	A	264	ILE	0	-0.030	-0.008	38.149	0.005	0.005	0.000	0.000	0.000	0.000
99	A	265	ASP	-1	-0.754	-0.829	39.445	-0.083	-0.083	0.000	0.000	0.000	0.000
100	A	266	SER	0	-0.012	-0.053	38.716	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	267	ARG	1	0.827	0.893	40.758	0.073	0.073	0.000	0.000	0.000	0.000
102	A	268	LEU	0	0.027	0.011	44.334	0.001	0.001	0.000	0.000	0.000	0.000
103	A	269	GLN	0	0.037	0.019	39.596	0.007	0.007	0.000	0.000	0.000	0.000
104	A	270	TYR	0	-0.044	-0.022	43.132	0.000	0.000	0.000	0.000	0.000	0.000
105	A	271	ILE	0	0.003	-0.004	44.456	0.000	0.000	0.000	0.000	0.000	0.000
106	A	272	MET	0	-0.006	0.016	46.165	0.000	0.000	0.000	0.000	0.000	0.000
107	A	273	TYR	0	0.024	-0.005	43.967	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	274	ARG	1	0.762	0.853	46.238	0.083	0.083	0.000	0.000	0.000	0.000
109	A	275	GLU	-1	-0.752	-0.862	48.657	-0.078	-0.078	0.000	0.000	0.000	0.000
110	A	276	LEU	0	-0.022	-0.004	47.282	0.003	0.003	0.000	0.000	0.000	0.000
111	A	277	THR	0	-0.017	-0.014	47.764	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	278	ALA	0	-0.019	0.006	50.123	0.001	0.001	0.000	0.000	0.000	0.000
113	A	279	ALA	0	-0.020	-0.016	53.625	0.002	0.002	0.000	0.000	0.000	0.000
114	A	280	GLY	0	0.048	0.014	52.224	0.003	0.003	0.000	0.000	0.000	0.000
115	A	281	VAL	0	-0.013	-0.008	52.037	0.000	0.000	0.000	0.000	0.000	0.000
116	A	282	ALA	0	-0.046	-0.020	54.580	0.002	0.002	0.000	0.000	0.000	0.000
117	A	283	ASN	0	-0.093	-0.065	57.015	0.006	0.006	0.000	0.000	0.000	0.000
118	A	284	ASN	0	0.010	0.012	56.148	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	285	ALA	0	-0.018	0.012	53.908	0.001	0.001	0.000	0.000	0.000	0.000
120	A	286	ARG	1	0.778	0.850	47.294	0.108	0.108	0.000	0.000	0.000	0.000
121	A	287	SER	0	-0.056	-0.057	48.260	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	288	ALA	0	0.007	0.012	49.118	0.006	0.006	0.000	0.000	0.000	0.000
123	A	289	THR	0	-0.009	0.007	45.995	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	290	ALA	0	-0.009	0.004	47.319	0.006	0.006	0.000	0.000	0.000	0.000
125	A	291	ILE	0	0.025	-0.004	44.753	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	292	ALA	0	0.001	0.004	46.694	0.004	0.004	0.000	0.000	0.000	0.000
127	A	293	VAL	0	0.011	-0.002	46.447	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	294	ASP	-1	-0.750	-0.830	47.149	-0.050	-0.050	0.000	0.000	0.000	0.000
129	A	295	VAL	0	-0.048	-0.045	48.725	0.000	0.000	0.000	0.000	0.000	0.000
130	A	296	LYS	1	0.858	0.919	51.002	0.040	0.040	0.000	0.000	0.000	0.000
131	A	297	THR	0	-0.016	-0.009	45.624	0.001	0.001	0.000	0.000	0.000	0.000
132	A	298	GLY	0	0.055	0.041	45.708	0.000	0.000	0.000	0.000	0.000	0.000
133	A	299	GLU	-1	-0.775	-0.863	41.632	-0.072	-0.072	0.000	0.000	0.000	0.000
134	A	300	ILE	0	-0.018	-0.011	41.458	0.001	0.001	0.000	0.000	0.000	0.000
135	A	301	LEU	0	0.031	0.022	42.035	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	302	ALA	0	-0.004	-0.005	43.229	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	303	MET	0	-0.018	-0.013	41.724	0.004	0.004	0.000	0.000	0.000	0.000
138	A	304	THR	0	-0.009	0.002	41.720	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	305	SER	0	0.007	-0.015	43.366	0.006	0.006	0.000	0.000	0.000	0.000
140	A	306	TRP	0	0.015	0.063	44.119	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	307	PRO	0	0.018	-0.015	44.761	0.004	0.004	0.000	0.000	0.000	0.000
142	A	308	SER	0	0.023	-0.008	40.014	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	309	TYR	0	-0.008	-0.008	33.798	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	310	ASN	0	0.022	-0.019	35.446	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	311	PRO	0	0.015	0.014	31.368	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	312	ASN	0	-0.056	-0.027	30.660	-0.035	-0.035	0.000	0.000	0.000	0.000
147	A	313	ASP	-1	-0.880	-0.915	31.123	-0.240	-0.240	0.000	0.000	0.000	0.000
148	A	314	LYS	1	0.951	0.953	26.578	0.378	0.378	0.000	0.000	0.000	0.000
149	A	315	GLY	0	0.001	0.019	31.565	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	316	GLY	0	-0.009	-0.015	34.633	0.008	0.008	0.000	0.000	0.000	0.000
151	A	317	LEU	0	0.025	0.018	33.145	0.000	0.000	0.000	0.000	0.000	0.000
152	A	318	SER	0	0.006	-0.002	37.661	0.008	0.008	0.000	0.000	0.000	0.000
153	A	319	ASN	0	0.083	0.035	36.673	0.011	0.011	0.000	0.000	0.000	0.000
154	A	320	LYS	1	0.873	0.916	38.586	0.132	0.132	0.000	0.000	0.000	0.000
155	A	321	ASP	-1	-0.825	-0.914	41.854	-0.116	-0.116	0.000	0.000	0.000	0.000
156	A	322	ALA	0	0.033	0.018	40.455	0.003	0.003	0.000	0.000	0.000	0.000
157	A	323	MET	0	0.025	0.035	32.881	0.003	0.003	0.000	0.000	0.000	0.000
158	A	324	ARG	1	0.845	0.954	36.358	0.126	0.126	0.000	0.000	0.000	0.000
159	A	325	ASN	0	0.042	0.020	38.736	0.012	0.012	0.000	0.000	0.000	0.000
160	A	326	ARG	1	0.887	0.908	40.483	0.130	0.130	0.000	0.000	0.000	0.000
161	A	327	GLY	0	0.009	0.010	44.162	0.005	0.005	0.000	0.000	0.000	0.000
162	A	328	ALA	0	0.000	0.008	41.073	0.005	0.005	0.000	0.000	0.000	0.000
163	A	329	ILE	0	0.005	-0.005	40.372	0.003	0.003	0.000	0.000	0.000	0.000
164	A	330	ASP	-1	-0.829	-0.892	43.553	-0.107	-0.107	0.000	0.000	0.000	0.000
165	A	331	MET	0	-0.041	0.002	47.212	0.003	0.003	0.000	0.000	0.000	0.000
166	A	332	PHE	0	-0.043	-0.040	50.044	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	333	GLU	-1	-0.869	-0.920	53.750	-0.063	-0.063	0.000	0.000	0.000	0.000
168	A	334	PRO	0	0.036	0.020	56.186	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	335	GLY	0	0.024	0.039	57.641	0.000	0.000	0.000	0.000	0.000	0.000
170	A	336	SER	0	-0.020	-0.048	61.361	0.002	0.002	0.000	0.000	0.000	0.000
171	A	337	THR	0	-0.015	-0.006	57.633	0.002	0.002	0.000	0.000	0.000	0.000
172	A	338	MET	0	0.063	0.047	56.726	0.001	0.001	0.000	0.000	0.000	0.000
173	A	339	LYS	1	0.746	0.869	60.792	0.047	0.047	0.000	0.000	0.000	0.000
174	A	340	PRO	0	0.010	-0.010	61.575	0.002	0.002	0.000	0.000	0.000	0.000
175	A	341	PHE	0	0.035	0.026	56.627	0.001	0.001	0.000	0.000	0.000	0.000
176	A	342	THR	0	-0.024	-0.019	61.828	0.001	0.001	0.000	0.000	0.000	0.000
177	A	343	VAL	0	-0.010	-0.011	64.901	0.002	0.002	0.000	0.000	0.000	0.000
178	A	344	ALA	0	0.027	0.017	62.877	0.002	0.002	0.000	0.000	0.000	0.000
179	A	345	ALA	0	0.012	0.009	63.853	0.002	0.002	0.000	0.000	0.000	0.000
180	A	346	ALA	0	-0.008	-0.009	65.397	0.002	0.002	0.000	0.000	0.000	0.000
181	A	347	LEU	0	-0.035	-0.009	67.412	0.001	0.001	0.000	0.000	0.000	0.000
182	A	348	GLU	-1	-0.783	-0.871	63.356	-0.031	-0.031	0.000	0.000	0.000	0.000
183	A	349	SER	0	-0.061	-0.029	67.630	0.001	0.001	0.000	0.000	0.000	0.000
184	A	350	GLY	0	0.019	0.012	69.994	0.001	0.001	0.000	0.000	0.000	0.000
185	A	351	GLN	0	-0.047	-0.027	72.809	0.001	0.001	0.000	0.000	0.000	0.000
186	A	352	TYR	0	-0.074	-0.063	72.628	0.000	0.000	0.000	0.000	0.000	0.000
187	A	353	THR	0	0.066	0.031	73.300	0.000	0.000	0.000	0.000	0.000	0.000
188	A	354	PRO	0	0.043	0.008	71.322	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	355	ASN	0	0.029	-0.009	73.499	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	356	SER	0	0.012	0.022	76.030	0.000	0.000	0.000	0.000	0.000	0.000
191	A	357	ILE	0	-0.012	-0.003	77.176	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	358	VAL	0	0.023	0.015	75.248	0.000	0.000	0.000	0.000	0.000	0.000
193	A	359	ASN	0	0.030	0.008	78.595	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	360	THR	0	-0.034	-0.032	76.207	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	361	ALA	0	0.018	0.029	79.051	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	362	PRO	0	-0.046	-0.023	81.742	0.000	0.000	0.000	0.000	0.000	0.000
197	A	363	GLY	0	0.052	0.016	78.529	0.000	0.000	0.000	0.000	0.000	0.000
198	A	364	THR	0	-0.052	-0.031	77.276	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	365	MET	0	0.028	0.019	74.638	0.001	0.001	0.000	0.000	0.000	0.000
200	A	366	ARG	1	0.847	0.930	76.248	0.034	0.034	0.000	0.000	0.000	0.000
201	A	367	LEU	0	-0.009	0.010	70.859	0.001	0.001	0.000	0.000	0.000	0.000
202	A	368	GLY	0	0.075	0.039	73.367	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	369	TRP	0	0.051	0.007	74.350	0.001	0.001	0.000	0.000	0.000	0.000
204	A	370	HIS	0	0.025	0.032	68.893	0.000	0.000	0.000	0.000	0.000	0.000
205	A	371	THR	0	-0.011	-0.008	73.290	0.002	0.002	0.000	0.000	0.000	0.000
206	A	372	ILE	0	-0.037	-0.010	70.972	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	373	ARG	1	0.934	0.952	72.793	0.043	0.043	0.000	0.000	0.000	0.000
208	A	374	ASP	-1	-0.672	-0.787	72.570	-0.041	-0.041	0.000	0.000	0.000	0.000
209	A	375	THR	0	-0.048	-0.031	71.635	0.000	0.000	0.000	0.000	0.000	0.000
210	A	376	HIS	0	0.016	0.006	74.279	0.000	0.000	0.000	0.000	0.000	0.000
211	A	377	ASN	0	0.032	0.013	77.601	0.000	0.000	0.000	0.000	0.000	0.000
212	A	378	TYR	0	-0.003	-0.015	72.801	0.000	0.000	0.000	0.000	0.000	0.000
213	A	379	GLY	0	0.051	0.037	79.193	0.001	0.001	0.000	0.000	0.000	0.000
214	A	380	ALA	0	-0.015	0.012	80.166	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	381	LEU	0	-0.022	0.002	74.890	0.000	0.000	0.000	0.000	0.000	0.000
216	A	382	THR	0	0.053	0.030	75.786	0.000	0.000	0.000	0.000	0.000	0.000
217	A	383	LEU	0	0.045	0.015	70.940	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	384	THR	0	0.028	0.001	71.162	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	385	GLY	0	0.019	0.012	71.505	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	386	ILE	0	-0.024	-0.005	69.823	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	387	ILE	0	0.025	0.017	65.986	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	388	VAL	0	0.009	0.003	68.384	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	389	LYS	1	0.865	0.921	70.551	0.035	0.035	0.000	0.000	0.000	0.000
224	A	390	SER	0	0.036	0.023	67.431	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	391	SER	0	-0.041	-0.026	69.379	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	392	ASN	0	-0.009	-0.018	68.447	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	393	VAL	0	-0.023	-0.006	70.535	0.000	0.000	0.000	0.000	0.000	0.000
228	A	394	GLY	0	0.035	0.003	73.643	0.001	0.001	0.000	0.000	0.000	0.000
229	A	395	SER	0	-0.009	-0.019	68.084	0.000	0.000	0.000	0.000	0.000	0.000
230	A	396	ALA	0	0.008	0.002	70.042	0.000	0.000	0.000	0.000	0.000	0.000
231	A	397	LYS	1	0.862	0.906	71.126	0.032	0.032	0.000	0.000	0.000	0.000
232	A	398	LEU	0	0.016	0.027	70.169	0.001	0.001	0.000	0.000	0.000	0.000
233	A	399	ALA	0	0.005	0.009	68.461	0.001	0.001	0.000	0.000	0.000	0.000
234	A	400	LEU	0	-0.066	-0.041	70.000	0.001	0.001	0.000	0.000	0.000	0.000
235	A	401	SER	0	-0.055	0.000	73.237	0.001	0.001	0.000	0.000	0.000	0.000
236	A	402	LEU	0	0.000	0.020	68.362	0.001	0.001	0.000	0.000	0.000	0.000
237	A	403	PRO	0	0.044	0.025	68.990	0.000	0.000	0.000	0.000	0.000	0.000
238	A	404	LYS	1	0.845	0.928	66.084	0.036	0.036	0.000	0.000	0.000	0.000
239	A	405	GLU	-1	-0.900	-0.970	64.164	-0.032	-0.032	0.000	0.000	0.000	0.000
240	A	406	ALA	0	-0.021	-0.001	63.678	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	407	LEU	0	0.024	0.015	63.125	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	408	PRO	0	0.002	-0.004	59.909	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	409	SER	0	-0.014	0.002	58.612	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	410	PHE	0	0.008	0.006	58.863	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	411	PHE	0	-0.012	-0.034	57.432	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	412	ARG	1	0.991	1.002	51.915	0.044	0.044	0.000	0.000	0.000	0.000
247	A	413	ARG	1	0.765	0.851	53.750	0.032	0.032	0.000	0.000	0.000	0.000
248	A	414	ALA	0	-0.025	-0.009	54.331	0.000	0.000	0.000	0.000	0.000	0.000
249	A	415	GLY	0	0.054	0.038	51.252	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	416	PHE	0	-0.044	-0.029	50.517	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	417	GLY	0	-0.013	-0.013	51.648	0.003	0.003	0.000	0.000	0.000	0.000
252	A	418	GLN	0	-0.077	-0.030	47.403	0.001	0.001	0.000	0.000	0.000	0.000
253	A	419	SER	0	0.048	0.046	42.557	0.002	0.002	0.000	0.000	0.000	0.000
254	A	420	SER	0	-0.010	-0.031	43.302	0.004	0.004	0.000	0.000	0.000	0.000
255	A	421	ASP	-1	-0.798	-0.880	41.971	-0.066	-0.066	0.000	0.000	0.000	0.000
256	A	422	VAL	0	-0.025	0.002	38.293	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	423	LYS	1	0.816	0.904	37.601	0.076	0.076	0.000	0.000	0.000	0.000
258	A	424	PHE	0	0.015	0.009	35.883	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	425	PRO	0	0.010	-0.010	33.022	0.004	0.004	0.000	0.000	0.000	0.000
260	A	426	GLY	0	-0.005	-0.005	35.774	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	427	GLU	-1	-0.847	-0.889	38.721	-0.094	-0.094	0.000	0.000	0.000	0.000
262	A	428	SER	0	0.004	0.005	41.367	0.004	0.004	0.000	0.000	0.000	0.000
263	A	429	ALA	0	0.025	-0.001	44.877	0.002	0.002	0.000	0.000	0.000	0.000
264	A	430	GLY	0	0.003	0.012	46.972	0.005	0.005	0.000	0.000	0.000	0.000
265	A	431	LEU	0	-0.059	-0.036	50.206	0.000	0.000	0.000	0.000	0.000	0.000
266	A	432	LEU	0	0.013	-0.005	53.133	0.001	0.001	0.000	0.000	0.000	0.000
267	A	433	TYR	0	-0.017	0.008	55.414	0.000	0.000	0.000	0.000	0.000	0.000
268	A	434	SER	0	0.010	-0.031	58.032	0.000	0.000	0.000	0.000	0.000	0.000
269	A	435	ALA	0	0.010	0.000	59.841	0.000	0.000	0.000	0.000	0.000	0.000
270	A	436	ASP	-1	-0.745	-0.843	60.983	-0.041	-0.041	0.000	0.000	0.000	0.000
271	A	437	LYN	0	-0.030	0.008	56.537	0.000	0.000	0.000	0.000	0.000	0.000
272	A	438	LEU	0	-0.012	-0.036	62.679	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	439	ASN	0	0.027	0.021	65.814	0.000	0.000	0.000	0.000	0.000	0.000
274	A	440	SER	0	0.080	0.038	68.014	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	441	SER	0	-0.036	-0.030	70.212	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	442	GLN	0	0.053	0.027	63.793	0.000	0.000	0.000	0.000	0.000	0.000
277	A	443	LEU	0	0.052	0.024	64.552	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	444	GLY	0	0.015	0.002	66.675	0.000	0.000	0.000	0.000	0.000	0.000
279	A	445	THR	0	-0.087	-0.065	65.165	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	446	MET	0	-0.015	0.000	60.554	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	447	ALA	0	0.051	0.044	63.075	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	448	TYR	0	-0.038	-0.021	65.399	0.000	0.000	0.000	0.000	0.000	0.000
283	A	449	GLY	0	-0.021	-0.006	61.221	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	450	TYR	0	-0.048	-0.054	60.635	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	451	GLY	0	0.014	0.030	60.684	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	452	LEU	0	-0.012	-0.008	56.942	0.001	0.001	0.000	0.000	0.000	0.000
287	A	453	ASN	0	-0.046	-0.042	52.687	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	454	ALA	0	0.032	0.015	52.015	0.001	0.001	0.000	0.000	0.000	0.000
289	A	455	THR	0	0.082	0.041	46.685	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	456	ILE	0	0.017	-0.008	47.728	0.004	0.004	0.000	0.000	0.000	0.000
291	A	457	LEU	0	0.031	0.016	43.021	0.003	0.003	0.000	0.000	0.000	0.000
292	A	458	GLN	0	0.033	0.002	47.404	0.003	0.003	0.000	0.000	0.000	0.000
293	A	459	LEU	0	-0.032	-0.020	50.064	0.004	0.004	0.000	0.000	0.000	0.000
294	A	460	ALA	0	-0.022	-0.024	48.910	0.003	0.003	0.000	0.000	0.000	0.000
295	A	461	GLN	0	-0.004	-0.013	47.274	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	462	GLY	0	0.051	0.032	50.637	0.003	0.003	0.000	0.000	0.000	0.000
297	A	463	TYR	0	-0.056	-0.076	54.278	0.003	0.003	0.000	0.000	0.000	0.000
298	A	464	ALA	0	0.016	0.005	51.559	0.002	0.002	0.000	0.000	0.000	0.000
299	A	465	MET	0	-0.011	0.032	53.517	0.003	0.003	0.000	0.000	0.000	0.000
300	A	466	LEU	0	-0.029	-0.034	55.138	0.003	0.003	0.000	0.000	0.000	0.000
301	A	467	ALA	0	-0.051	-0.021	56.158	0.002	0.002	0.000	0.000	0.000	0.000
302	A	468	ASN	0	-0.025	-0.011	53.125	0.002	0.002	0.000	0.000	0.000	0.000
303	A	469	HIS	0	-0.024	-0.033	56.463	0.001	0.001	0.000	0.000	0.000	0.000
304	A	470	GLY	0	0.041	0.007	58.346	0.002	0.002	0.000	0.000	0.000	0.000
305	A	471	VAL	0	-0.014	0.000	52.626	0.000	0.000	0.000	0.000	0.000	0.000
306	A	472	GLU	-1	-0.810	-0.875	49.232	-0.056	-0.056	0.000	0.000	0.000	0.000
307	A	473	MET	0	-0.017	0.017	47.328	0.001	0.001	0.000	0.000	0.000	0.000
308	A	474	PRO	0	-0.001	-0.004	43.904	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	475	LEU	0	0.013	0.005	43.621	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	476	SER	0	-0.006	0.003	39.372	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	477	LEU	0	-0.004	-0.016	36.688	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	478	HIS	0	-0.009	0.006	31.840	-0.006	-0.006	0.000	0.000	0.000	0.000
313	A	479	LYS	1	0.905	0.954	36.357	0.074	0.074	0.000	0.000	0.000	0.000
314	A	480	LEU	0	-0.044	-0.013	37.336	0.000	0.000	0.000	0.000	0.000	0.000
315	A	481	ASP	-1	-0.896	-0.955	36.608	-0.046	-0.046	0.000	0.000	0.000	0.000
316	A	482	GLN	0	-0.064	-0.033	38.620	0.008	0.008	0.000	0.000	0.000	0.000
317	A	483	VAL	0	0.006	0.006	41.988	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	484	PRO	0	-0.031	-0.016	43.584	0.003	0.003	0.000	0.000	0.000	0.000
319	A	485	GLU	-1	-0.878	-0.939	46.117	-0.029	-0.029	0.000	0.000	0.000	0.000
320	A	486	GLY	0	-0.013	0.001	48.585	0.000	0.000	0.000	0.000	0.000	0.000
321	A	487	ARG	1	0.718	0.795	45.918	0.055	0.055	0.000	0.000	0.000	0.000
322	A	488	GLN	0	-0.008	-0.003	52.062	0.000	0.000	0.000	0.000	0.000	0.000
323	A	489	VAL	0	-0.016	-0.006	54.153	0.001	0.001	0.000	0.000	0.000	0.000
324	A	490	LEU	0	0.007	-0.005	56.922	0.001	0.001	0.000	0.000	0.000	0.000
325	A	491	ASP	-1	-0.819	-0.904	60.237	-0.024	-0.024	0.000	0.000	0.000	0.000
326	A	492	PRO	0	0.038	0.005	61.044	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	493	LYS	1	0.964	0.987	62.903	0.021	0.021	0.000	0.000	0.000	0.000
328	A	494	ILE	0	-0.026	0.001	64.606	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	495	ALA	0	0.020	0.012	60.765	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	496	ASP	-1	-0.808	-0.888	62.770	-0.031	-0.031	0.000	0.000	0.000	0.000
331	A	497	GLN	0	-0.031	-0.026	64.748	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	498	VAL	0	-0.005	-0.014	63.160	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	499	LEU	0	0.025	0.019	61.205	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	500	MET	0	-0.011	-0.009	63.859	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	501	MET	0	-0.080	-0.026	67.246	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	502	LEU	0	0.014	0.002	61.067	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	503	GLU	-1	-0.764	-0.849	65.128	-0.037	-0.037	0.000	0.000	0.000	0.000
338	A	504	GLN	0	-0.023	-0.008	66.279	0.000	0.000	0.000	0.000	0.000	0.000
339	A	505	VAL	0	-0.035	-0.002	65.896	0.000	0.000	0.000	0.000	0.000	0.000
340	A	506	THR	0	-0.063	-0.033	64.162	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	507	LEU	0	0.049	0.037	67.331	0.000	0.000	0.000	0.000	0.000	0.000
342	A	508	PRO	0	0.021	-0.005	70.921	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	509	GLY	0	0.001	0.011	74.161	0.001	0.001	0.000	0.000	0.000	0.000
344	A	510	GLY	0	0.047	0.038	70.757	0.000	0.000	0.000	0.000	0.000	0.000
345	A	511	THR	0	-0.084	-0.056	68.534	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	512	ALA	0	0.016	0.005	64.228	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	513	LYS	1	0.913	0.960	65.550	0.041	0.041	0.000	0.000	0.000	0.000
348	A	514	GLN	0	-0.026	-0.023	64.299	0.001	0.001	0.000	0.000	0.000	0.000
349	A	515	ALA	0	-0.008	0.011	61.513	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	516	VAL	0	-0.011	-0.003	62.076	0.000	0.000	0.000	0.000	0.000	0.000
351	A	517	ILE	0	0.011	0.020	58.722	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	518	PRO	0	0.001	0.005	63.025	0.002	0.002	0.000	0.000	0.000	0.000
353	A	519	GLY	0	0.054	0.017	63.297	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	520	TYR	0	-0.017	-0.040	57.982	0.000	0.000	0.000	0.000	0.000	0.000
355	A	521	ARG	1	0.798	0.878	62.815	0.033	0.033	0.000	0.000	0.000	0.000
356	A	522	VAL	0	0.001	0.008	60.504	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	523	GLY	0	0.061	0.028	61.342	0.002	0.002	0.000	0.000	0.000	0.000
358	A	524	GLY	0	-0.028	-0.015	60.583	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	525	LYS	1	0.829	0.927	60.605	0.050	0.050	0.000	0.000	0.000	0.000
360	A	526	THR	0	0.025	0.024	60.426	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	527	GLY	0	0.007	-0.014	60.543	0.002	0.002	0.000	0.000	0.000	0.000
362	A	528	THR	0	-0.024	-0.021	60.538	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	529	ALA	0	0.038	0.058	57.102	0.002	0.002	0.000	0.000	0.000	0.000
364	A	530	HIS	1	0.869	0.925	58.675	0.059	0.059	0.000	0.000	0.000	0.000
365	A	531	LYS	1	0.941	0.961	53.878	0.088	0.088	0.000	0.000	0.000	0.000
366	A	532	LEU	0	0.028	-0.006	58.766	0.002	0.002	0.000	0.000	0.000	0.000
367	A	533	ARG	1	0.857	0.923	60.754	0.062	0.062	0.000	0.000	0.000	0.000
368	A	534	ALA	0	0.045	0.018	60.223	0.001	0.001	0.000	0.000	0.000	0.000
369	A	535	ASP	-1	-0.760	-0.848	61.726	-0.060	-0.060	0.000	0.000	0.000	0.000
370	A	536	ARG	1	0.910	0.944	62.744	0.064	0.064	0.000	0.000	0.000	0.000
371	A	537	LYS	1	0.887	0.958	65.892	0.058	0.058	0.000	0.000	0.000	0.000
372	A	538	GLY	0	-0.001	0.003	68.241	0.000	0.000	0.000	0.000	0.000	0.000
373	A	539	TYR	0	0.000	-0.013	62.041	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	540	SER	0	-0.021	-0.002	61.441	0.001	0.001	0.000	0.000	0.000	0.000
375	A	541	ASN	0	0.022	0.006	63.843	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	542	SER	0	0.058	0.040	61.379	0.000	0.000	0.000	0.000	0.000	0.000
377	A	543	GLU	-1	-0.819	-0.887	55.873	-0.088	-0.088	0.000	0.000	0.000	0.000
378	A	544	TYR	0	0.000	-0.012	58.382	0.003	0.003	0.000	0.000	0.000	0.000
379	A	545	ARG	1	0.880	0.947	49.943	0.091	0.091	0.000	0.000	0.000	0.000
380	A	546	ALA	0	-0.034	-0.009	56.755	0.004	0.004	0.000	0.000	0.000	0.000
381	A	547	LEU	0	-0.018	-0.011	54.968	-0.003	-0.003	0.000	0.000	0.000	0.000
382	A	548	PHE	0	0.008	-0.016	56.333	0.004	0.004	0.000	0.000	0.000	0.000
383	A	549	ALA	0	0.026	0.033	55.813	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	550	GLY	0	-0.002	-0.013	56.100	0.003	0.003	0.000	0.000	0.000	0.000
385	A	551	VAL	0	0.027	0.005	55.949	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	552	ALA	0	0.007	0.010	56.797	0.001	0.001	0.000	0.000	0.000	0.000
387	A	553	PRO	0	0.012	0.019	56.535	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	554	VAL	0	-0.014	-0.038	60.009	0.001	0.001	0.000	0.000	0.000	0.000
389	A	555	SER	0	-0.095	-0.069	62.447	0.001	0.001	0.000	0.000	0.000	0.000
390	A	556	ASP	-1	-0.799	-0.886	57.947	-0.034	-0.034	0.000	0.000	0.000	0.000
391	A	557	PRO	0	-0.060	-0.005	57.034	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	558	ARG	1	0.819	0.868	49.634	0.049	0.049	0.000	0.000	0.000	0.000
393	A	559	LEU	0	-0.007	-0.006	49.899	-0.003	-0.003	0.000	0.000	0.000	0.000
394	A	560	ALA	0	0.020	0.025	51.740	0.002	0.002	0.000	0.000	0.000	0.000
395	A	561	MET	0	-0.066	-0.040	50.866	-0.004	-0.004	0.000	0.000	0.000	0.000
396	A	562	ILE	0	-0.032	0.001	51.130	0.003	0.003	0.000	0.000	0.000	0.000
397	A	563	VAL	0	-0.003	0.002	51.242	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	564	VAL	0	-0.019	-0.018	51.239	0.003	0.003	0.000	0.000	0.000	0.000
399	A	565	VAL	0	0.018	0.008	52.118	-0.004	-0.004	0.000	0.000	0.000	0.000
400	A	566	GLU	-1	-0.849	-0.895	50.627	-0.097	-0.097	0.000	0.000	0.000	0.000
401	A	567	ASN	0	-0.002	-0.022	54.091	0.000	0.000	0.000	0.000	0.000	0.000
402	A	568	PRO	0	-0.018	0.009	57.025	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	569	GLN	0	-0.040	-0.025	58.663	0.001	0.001	0.000	0.000	0.000	0.000
404	A	570	GLY	0	0.073	0.043	61.508	0.000	0.000	0.000	0.000	0.000	0.000
405	A	571	ARG	1	0.899	0.944	62.797	0.063	0.063	0.000	0.000	0.000	0.000
406	A	572	TYR	0	0.007	0.006	64.259	0.002	0.002	0.000	0.000	0.000	0.000
407	A	573	TYR	0	-0.016	-0.010	64.385	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	574	GLY	0	0.004	-0.006	63.269	0.002	0.002	0.000	0.000	0.000	0.000
409	A	575	GLY	0	0.035	-0.007	60.774	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	576	LEU	0	-0.034	-0.009	61.122	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	577	VAL	0	0.004	0.006	58.701	0.000	0.000	0.000	0.000	0.000	0.000
412	A	578	ALA	0	0.015	0.007	56.847	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	579	ALA	0	-0.008	0.005	57.785	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	580	PRO	0	0.017	-0.003	59.924	0.000	0.000	0.000	0.000	0.000	0.000
415	A	581	VAL	0	-0.010	0.010	54.039	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	582	PHE	0	0.027	0.012	55.344	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	583	ALA	0	0.038	0.016	56.322	0.000	0.000	0.000	0.000	0.000	0.000
418	A	584	LYS	1	0.837	0.907	55.845	0.074	0.074	0.000	0.000	0.000	0.000
419	A	585	ILE	0	0.029	0.015	50.580	0.000	0.000	0.000	0.000	0.000	0.000
420	A	586	MET	0	0.016	0.030	53.058	0.000	0.000	0.000	0.000	0.000	0.000
421	A	587	GLN	0	0.018	0.012	54.936	0.000	0.000	0.000	0.000	0.000	0.000
422	A	588	GLU	-1	-0.801	-0.883	52.487	-0.074	-0.074	0.000	0.000	0.000	0.000
423	A	589	SER	0	-0.032	-0.027	50.657	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	590	LEU	0	-0.004	-0.003	51.493	0.001	0.001	0.000	0.000	0.000	0.000
425	A	591	ARG	1	0.875	0.945	54.227	0.051	0.051	0.000	0.000	0.000	0.000
426	A	592	LEU	0	-0.018	0.004	47.523	0.001	0.001	0.000	0.000	0.000	0.000
427	A	593	LEU	0	-0.030	-0.022	47.470	0.000	0.000	0.000	0.000	0.000	0.000
428	A	594	ASN	0	-0.029	-0.003	50.851	0.003	0.003	0.000	0.000	0.000	0.000
429	A	595	VAL	0	0.029	0.020	53.779	0.003	0.003	0.000	0.000	0.000	0.000
430	A	596	PRO	0	0.015	0.025	56.091	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	597	LEU	0	-0.021	-0.016	59.708	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	598	ASP	-1	-0.713	-0.834	62.500	-0.037	-0.037	0.000	0.000	0.000	0.000
433	A	599	LYS	1	0.770	0.881	64.733	0.043	0.043	0.000	0.000	0.000	0.000
434	A	600	PRO	0	0.007	0.002	67.251	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	601	LEU	0	-0.022	-0.010	65.821	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	602	ASP	-1	-0.960	-0.967	69.915	-0.033	-0.033	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:69:THR)