FMO DATABASE

FMODB ID: ZV1JN

Calculation Name: 3U9T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3U9T

Chain ID: A

ChEMBL ID:

UniProt ID: Q9I297

Base Structure: X-ray

Registration Date: 2023-09-23

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	564
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11061685.066531
FMO2-HF: Nuclear repulsion	10844409.083184
FMO2-HF: Total energy	-217275.983347
FMO2-MP2: Total energy	-217910.858495

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:46:TYR)

Summations of interaction energy for fragment #1(A:46:TYR)

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.
-21.635	-13.006	13.896	-7.729	-14.796	-0.001

Interaction energy analysis for fragmet #1(A:46:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.003

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	48	SER	0	-0.001	-0.029	2.549	-1.894	2.122	2.678	-2.184	-4.509	0.003
4	A	49	ILE	0	-0.026	-0.008	4.635	-1.229	-0.962	0.003	-0.074	-0.197	0.000
5	A	50	GLN	0	-0.001	0.013	6.802	-0.180	-0.180	0.000	0.000	0.000	0.000
6	A	51	ARG	1	0.935	0.968	9.148	0.003	0.003	0.000	0.000	0.000	0.000
7	A	52	LEU	0	-0.027	-0.018	11.398	0.053	0.053	0.000	0.000	0.000	0.000
8	A	53	LEU	0	-0.013	0.009	13.006	-0.059	-0.059	0.000	0.000	0.000	0.000
9	A	54	VAL	0	-0.011	-0.006	16.531	0.047	0.047	0.000	0.000	0.000	0.000
10	A	55	ALA	0	-0.001	0.003	18.521	-0.036	-0.036	0.000	0.000	0.000	0.000
11	A	56	ASN	0	-0.047	-0.047	21.393	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	57	ARG	1	0.863	0.894	23.747	-0.137	-0.137	0.000	0.000	0.000	0.000
13	A	58	GLY	0	0.027	0.011	25.332	0.010	0.010	0.000	0.000	0.000	0.000
14	A	59	GLU	-1	-0.670	-0.820	25.355	0.214	0.214	0.000	0.000	0.000	0.000
15	A	60	ILE	0	-0.001	0.021	20.488	0.017	0.017	0.000	0.000	0.000	0.000
16	A	61	ALA	0	0.021	0.015	21.108	0.032	0.032	0.000	0.000	0.000	0.000
17	A	62	CYS	0	0.005	-0.002	20.472	0.015	0.015	0.000	0.000	0.000	0.000
18	A	63	ARG	1	0.744	0.837	16.895	-0.343	-0.343	0.000	0.000	0.000	0.000
19	A	64	VAL	0	-0.021	-0.006	15.096	0.034	0.034	0.000	0.000	0.000	0.000
20	A	65	MET	0	-0.008	-0.004	15.948	0.062	0.062	0.000	0.000	0.000	0.000
21	A	66	ARG	1	0.805	0.890	16.625	-0.221	-0.221	0.000	0.000	0.000	0.000
22	A	67	SER	0	0.018	-0.016	13.683	-0.025	-0.025	0.000	0.000	0.000	0.000
23	A	68	ALA	0	-0.017	-0.004	11.746	0.089	0.089	0.000	0.000	0.000	0.000
24	A	69	ARG	1	0.857	0.911	11.954	-0.149	-0.149	0.000	0.000	0.000	0.000
25	A	70	ALA	0	-0.023	-0.001	13.895	-0.038	-0.038	0.000	0.000	0.000	0.000
26	A	71	LEU	0	-0.076	-0.048	8.138	0.084	0.084	0.000	0.000	0.000	0.000
27	A	72	GLY	0	-0.032	-0.001	8.963	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	73	ILE	0	-0.088	-0.036	6.860	-0.054	-0.054	0.000	0.000	0.000	0.000
29	A	74	GLY	0	0.003	0.014	10.406	-0.039	-0.039	0.000	0.000	0.000	0.000
30	A	75	SER	0	-0.046	-0.053	13.370	0.071	0.071	0.000	0.000	0.000	0.000
31	A	76	VAL	0	-0.009	-0.022	15.987	-0.044	-0.044	0.000	0.000	0.000	0.000
32	A	77	ALA	0	0.035	0.015	18.544	0.029	0.029	0.000	0.000	0.000	0.000
33	A	78	VAL	0	-0.023	-0.021	21.682	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	79	HIS	0	-0.023	-0.010	24.478	0.007	0.007	0.000	0.000	0.000	0.000
35	A	80	SER	0	0.004	0.007	28.021	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	81	ASP	-1	-0.786	-0.891	31.444	0.066	0.066	0.000	0.000	0.000	0.000
37	A	82	ILE	0	-0.019	-0.012	34.244	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	83	ASP	-1	-0.824	-0.838	30.000	0.116	0.116	0.000	0.000	0.000	0.000
39	A	84	ARG	1	0.815	0.874	30.414	-0.063	-0.063	0.000	0.000	0.000	0.000
40	A	85	HIS	0	-0.012	0.001	31.153	0.001	0.001	0.000	0.000	0.000	0.000
41	A	86	ALA	0	0.039	0.030	29.218	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	87	ARG	1	0.834	0.891	26.116	-0.141	-0.141	0.000	0.000	0.000	0.000
43	A	88	HIS	0	0.051	0.004	23.676	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	89	VAL	0	-0.024	-0.007	23.783	0.011	0.011	0.000	0.000	0.000	0.000
45	A	90	ALA	0	-0.021	-0.013	25.048	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	91	GLU	-1	-0.912	-0.934	22.549	0.164	0.164	0.000	0.000	0.000	0.000
47	A	92	ALA	0	0.028	0.019	20.503	0.025	0.025	0.000	0.000	0.000	0.000
48	A	93	ASP	-1	-0.831	-0.866	17.084	0.165	0.165	0.000	0.000	0.000	0.000
49	A	94	ILE	0	-0.036	-0.016	18.484	-0.030	-0.030	0.000	0.000	0.000	0.000
50	A	95	ALA	0	0.015	0.027	21.242	0.026	0.026	0.000	0.000	0.000	0.000
51	A	96	VAL	0	-0.027	-0.024	22.713	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	97	ASP	-1	-0.777	-0.879	25.511	0.089	0.089	0.000	0.000	0.000	0.000
53	A	98	LEU	0	-0.050	-0.029	25.373	0.000	0.000	0.000	0.000	0.000	0.000
54	A	99	GLY	0	-0.078	-0.053	29.381	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	100	GLY	0	0.054	0.030	32.702	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	101	ALA	0	0.029	0.009	35.138	0.001	0.001	0.000	0.000	0.000	0.000
57	A	102	LYS	1	1.005	1.010	35.551	-0.078	-0.078	0.000	0.000	0.000	0.000
58	A	103	PRO	0	0.039	0.045	32.091	0.002	0.002	0.000	0.000	0.000	0.000
59	A	104	ALA	0	-0.012	-0.012	32.092	0.006	0.006	0.000	0.000	0.000	0.000
60	A	105	ASP	-1	-0.915	-0.968	33.101	0.092	0.092	0.000	0.000	0.000	0.000
61	A	106	SER	0	-0.013	-0.065	31.431	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	107	TYR	0	-0.014	-0.034	26.229	0.004	0.004	0.000	0.000	0.000	0.000
63	A	108	LEU	0	0.002	0.020	26.943	0.013	0.013	0.000	0.000	0.000	0.000
64	A	109	ARG	1	0.770	0.876	28.247	-0.112	-0.112	0.000	0.000	0.000	0.000
65	A	110	GLY	0	0.096	0.038	24.557	0.001	0.001	0.000	0.000	0.000	0.000
66	A	111	ASP	-1	-0.784	-0.868	24.094	0.128	0.128	0.000	0.000	0.000	0.000
67	A	112	ARG	1	0.965	0.981	25.140	-0.097	-0.097	0.000	0.000	0.000	0.000
68	A	113	ILE	0	0.015	0.022	21.632	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	114	ILE	0	0.003	0.014	18.685	0.010	0.010	0.000	0.000	0.000	0.000
70	A	115	ALA	0	-0.012	0.004	20.872	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	116	ALA	0	0.008	0.002	22.736	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	117	ALA	0	0.012	0.030	17.498	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	118	LEU	0	0.013	0.006	17.723	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	119	ALA	0	-0.046	-0.018	19.346	-0.031	-0.031	0.000	0.000	0.000	0.000
75	A	120	SER	0	-0.064	-0.053	19.240	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	121	GLY	0	0.003	-0.001	16.657	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	122	ALA	0	-0.025	-0.008	14.074	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	123	GLN	0	-0.039	-0.029	9.544	-0.159	-0.159	0.000	0.000	0.000	0.000
79	A	124	ALA	0	-0.001	-0.009	10.420	0.106	0.106	0.000	0.000	0.000	0.000
80	A	125	ILE	0	0.021	0.014	12.521	-0.073	-0.073	0.000	0.000	0.000	0.000
81	A	126	HIS	0	0.019	0.017	13.832	0.024	0.024	0.000	0.000	0.000	0.000
82	A	127	PRO	0	0.027	0.022	15.976	-0.036	-0.036	0.000	0.000	0.000	0.000
83	A	128	GLY	0	0.011	0.020	18.485	-0.033	-0.033	0.000	0.000	0.000	0.000
84	A	129	TYR	0	-0.009	-0.053	20.309	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	130	GLY	0	0.029	0.026	23.398	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	131	PHE	0	-0.045	-0.049	25.111	0.010	0.010	0.000	0.000	0.000	0.000
87	A	132	LEU	0	0.042	0.022	23.232	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	133	SER	0	-0.088	-0.042	21.211	0.015	0.015	0.000	0.000	0.000	0.000
89	A	134	GLU	-1	-0.833	-0.918	21.279	0.227	0.227	0.000	0.000	0.000	0.000
90	A	135	ASN	0	0.016	-0.026	22.597	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	136	ALA	0	0.066	0.041	21.015	0.013	0.013	0.000	0.000	0.000	0.000
92	A	137	ASP	-1	-0.858	-0.910	21.332	0.193	0.193	0.000	0.000	0.000	0.000
93	A	138	PHE	0	-0.001	-0.003	20.120	0.005	0.005	0.000	0.000	0.000	0.000
94	A	139	ALA	0	0.036	0.027	17.572	0.015	0.015	0.000	0.000	0.000	0.000
95	A	140	ARG	1	0.843	0.919	17.103	-0.197	-0.197	0.000	0.000	0.000	0.000
96	A	141	ALA	0	-0.042	-0.032	18.415	0.011	0.011	0.000	0.000	0.000	0.000
97	A	142	CYS	0	-0.045	-0.028	15.726	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	143	GLU	-1	-0.876	-0.940	12.365	0.695	0.695	0.000	0.000	0.000	0.000
99	A	144	GLU	-1	-0.900	-0.929	15.313	0.230	0.230	0.000	0.000	0.000	0.000
100	A	145	ALA	0	-0.038	-0.037	16.381	-0.037	-0.037	0.000	0.000	0.000	0.000
101	A	146	GLY	0	-0.053	-0.016	12.983	-0.036	-0.036	0.000	0.000	0.000	0.000
102	A	147	LEU	0	-0.047	-0.005	11.792	0.034	0.034	0.000	0.000	0.000	0.000
103	A	148	LEU	0	-0.045	-0.014	6.688	0.070	0.070	0.000	0.000	0.000	0.000
104	A	149	PHE	0	0.063	0.012	10.759	-0.052	-0.052	0.000	0.000	0.000	0.000
105	A	150	LEU	0	-0.052	-0.024	10.379	0.026	0.026	0.000	0.000	0.000	0.000
106	A	151	GLY	0	-0.005	-0.005	12.879	-0.058	-0.058	0.000	0.000	0.000	0.000
107	A	152	PRO	0	-0.066	-0.012	13.993	0.040	0.040	0.000	0.000	0.000	0.000
108	A	153	PRO	0	0.049	0.025	14.288	0.010	0.010	0.000	0.000	0.000	0.000
109	A	154	ALA	0	0.035	-0.016	15.753	-0.036	-0.036	0.000	0.000	0.000	0.000
110	A	155	ALA	0	0.022	0.023	18.749	-0.023	-0.023	0.000	0.000	0.000	0.000
111	A	156	ALA	0	0.055	0.017	19.390	-0.020	-0.020	0.000	0.000	0.000	0.000
112	A	157	ILE	0	-0.036	-0.002	18.773	-0.018	-0.018	0.000	0.000	0.000	0.000
113	A	158	ASP	-1	-0.922	-0.962	22.396	0.187	0.187	0.000	0.000	0.000	0.000
114	A	159	ALA	0	-0.031	-0.003	24.222	-0.016	-0.016	0.000	0.000	0.000	0.000
115	A	160	MET	0	-0.033	-0.029	24.179	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	161	GLY	0	0.016	0.025	26.680	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	162	SER	0	-0.072	-0.025	28.372	-0.013	-0.013	0.000	0.000	0.000	0.000
118	A	163	LYS	1	0.902	0.918	31.352	-0.115	-0.115	0.000	0.000	0.000	0.000
119	A	164	SER	0	-0.010	-0.013	33.816	0.000	0.000	0.000	0.000	0.000	0.000
120	A	165	ALA	0	0.054	0.028	30.109	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	166	ALA	0	0.075	0.055	29.106	0.002	0.002	0.000	0.000	0.000	0.000
122	A	167	LYS	1	0.795	0.877	30.081	-0.088	-0.088	0.000	0.000	0.000	0.000
123	A	168	ALA	0	-0.039	-0.021	31.611	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	169	LEU	0	0.041	0.006	25.834	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	170	MET	0	-0.024	0.006	26.177	0.000	0.000	0.000	0.000	0.000	0.000
126	A	171	GLU	-1	-0.840	-0.905	30.282	0.082	0.082	0.000	0.000	0.000	0.000
127	A	172	GLU	-1	-0.949	-0.970	29.838	0.090	0.090	0.000	0.000	0.000	0.000
128	A	173	ALA	0	-0.032	0.004	27.305	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	174	GLY	0	-0.020	-0.010	29.185	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	175	VAL	0	-0.034	-0.009	28.614	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	176	PRO	0	-0.011	0.006	31.807	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	177	LEU	0	0.030	0.013	33.058	0.005	0.005	0.000	0.000	0.000	0.000
133	A	178	VAL	0	0.002	-0.007	36.651	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	179	PRO	0	-0.041	-0.001	39.716	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	180	GLY	0	0.055	0.013	42.535	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	181	TYR	0	-0.022	-0.032	44.091	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	182	HIS	0	0.066	0.037	42.226	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	183	GLY	0	0.029	0.016	46.046	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	184	GLU	-1	-0.910	-0.956	47.195	0.045	0.045	0.000	0.000	0.000	0.000
140	A	185	ALA	0	-0.124	-0.060	50.515	0.001	0.001	0.000	0.000	0.000	0.000
141	A	186	GLN	0	0.039	0.041	53.226	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	187	ASP	-1	-0.817	-0.920	56.260	0.038	0.038	0.000	0.000	0.000	0.000
143	A	188	LEU	0	-0.050	-0.028	58.444	0.001	0.001	0.000	0.000	0.000	0.000
144	A	189	GLU	-1	-0.859	-0.943	58.932	0.034	0.034	0.000	0.000	0.000	0.000
145	A	190	THR	0	-0.037	-0.025	53.180	0.000	0.000	0.000	0.000	0.000	0.000
146	A	191	PHE	0	0.038	0.020	53.395	0.001	0.001	0.000	0.000	0.000	0.000
147	A	192	ARG	1	0.851	0.926	53.849	-0.035	-0.035	0.000	0.000	0.000	0.000
148	A	193	ARG	1	0.868	0.932	52.589	-0.043	-0.043	0.000	0.000	0.000	0.000
149	A	194	GLU	-1	-0.833	-0.900	49.108	0.052	0.052	0.000	0.000	0.000	0.000
150	A	195	ALA	0	0.015	-0.020	49.766	0.002	0.002	0.000	0.000	0.000	0.000
151	A	196	GLY	0	-0.008	0.011	50.870	0.001	0.001	0.000	0.000	0.000	0.000
152	A	197	ARG	1	0.827	0.916	45.181	-0.057	-0.057	0.000	0.000	0.000	0.000
153	A	198	ILE	0	-0.073	-0.021	45.985	0.002	0.002	0.000	0.000	0.000	0.000
154	A	199	GLY	0	0.008	0.015	47.150	0.002	0.002	0.000	0.000	0.000	0.000
155	A	200	TYR	0	0.036	-0.029	48.713	0.001	0.001	0.000	0.000	0.000	0.000
156	A	201	PRO	0	-0.035	0.007	49.396	0.000	0.000	0.000	0.000	0.000	0.000
157	A	202	VAL	0	-0.015	0.004	48.706	0.003	0.003	0.000	0.000	0.000	0.000
158	A	203	LEU	0	0.018	0.023	47.772	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	204	LEU	0	0.023	0.002	50.537	0.000	0.000	0.000	0.000	0.000	0.000
160	A	205	LYS	1	0.757	0.874	44.563	-0.070	-0.070	0.000	0.000	0.000	0.000
161	A	206	ALA	0	0.064	0.025	50.725	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	207	ALA	0	-0.015	-0.011	48.971	0.002	0.002	0.000	0.000	0.000	0.000
163	A	208	ALA	0	-0.023	-0.004	48.716	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	209	GLY	0	0.059	0.023	46.070	0.003	0.003	0.000	0.000	0.000	0.000
165	A	210	GLY	0	0.023	0.030	45.861	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	211	GLY	0	0.001	0.004	47.004	0.000	0.000	0.000	0.000	0.000	0.000
167	A	212	GLY	0	-0.030	-0.017	48.279	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	213	LYS	1	0.936	0.965	47.573	-0.058	-0.058	0.000	0.000	0.000	0.000
169	A	214	GLY	0	-0.009	0.002	49.477	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	215	MET	0	-0.032	-0.045	49.485	0.003	0.003	0.000	0.000	0.000	0.000
171	A	216	LYS	1	0.847	0.897	52.765	-0.042	-0.042	0.000	0.000	0.000	0.000
172	A	217	VAL	0	-0.024	-0.016	51.672	0.000	0.000	0.000	0.000	0.000	0.000
173	A	218	VAL	0	0.011	0.031	53.610	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	219	GLU	-1	-0.893	-0.949	53.775	0.047	0.047	0.000	0.000	0.000	0.000
175	A	220	ARG	1	0.868	0.922	55.303	-0.041	-0.041	0.000	0.000	0.000	0.000
176	A	221	GLU	-1	-0.785	-0.874	57.567	0.039	0.039	0.000	0.000	0.000	0.000
177	A	222	ALA	0	-0.055	-0.040	58.589	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	223	GLU	-1	-0.865	-0.929	58.594	0.040	0.040	0.000	0.000	0.000	0.000
179	A	224	LEU	0	-0.017	-0.015	56.074	0.000	0.000	0.000	0.000	0.000	0.000
180	A	225	ALA	0	-0.004	0.001	59.421	0.000	0.000	0.000	0.000	0.000	0.000
181	A	226	GLU	-1	-0.800	-0.895	62.658	0.037	0.037	0.000	0.000	0.000	0.000
182	A	227	ALA	0	-0.043	-0.001	57.728	0.001	0.001	0.000	0.000	0.000	0.000
183	A	228	LEU	0	0.010	0.012	57.038	0.001	0.001	0.000	0.000	0.000	0.000
184	A	229	SER	0	0.005	0.020	59.675	0.000	0.000	0.000	0.000	0.000	0.000
185	A	230	SER	0	-0.047	-0.035	59.183	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	231	ALA	0	0.021	0.012	59.151	0.002	0.002	0.000	0.000	0.000	0.000
187	A	232	GLN	0	0.018	0.007	59.385	0.000	0.000	0.000	0.000	0.000	0.000
188	A	233	ARG	1	0.934	0.979	55.398	-0.046	-0.046	0.000	0.000	0.000	0.000
189	A	242	ALA	0	0.022	-0.001	58.432	0.000	0.000	0.000	0.000	0.000	0.000
190	A	243	ARG	1	0.941	0.967	50.293	-0.050	-0.050	0.000	0.000	0.000	0.000
191	A	244	MET	0	-0.031	-0.018	53.240	0.001	0.001	0.000	0.000	0.000	0.000
192	A	245	LEU	0	-0.011	-0.006	46.517	0.001	0.001	0.000	0.000	0.000	0.000
193	A	246	VAL	0	-0.003	-0.011	48.754	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	247	GLU	-1	-0.832	-0.892	43.854	0.074	0.074	0.000	0.000	0.000	0.000
195	A	248	LYS	1	0.910	0.946	43.108	-0.064	-0.064	0.000	0.000	0.000	0.000
196	A	249	TYR	0	-0.018	0.000	44.904	0.003	0.003	0.000	0.000	0.000	0.000
197	A	250	LEU	0	-0.025	-0.023	40.580	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	251	LEU	0	-0.009	-0.004	44.745	0.000	0.000	0.000	0.000	0.000	0.000
199	A	252	LYS	1	0.866	0.908	44.514	-0.055	-0.055	0.000	0.000	0.000	0.000
200	A	253	PRO	0	0.006	0.013	39.961	0.000	0.000	0.000	0.000	0.000	0.000
201	A	254	ARG	1	0.911	0.949	36.458	-0.083	-0.083	0.000	0.000	0.000	0.000
202	A	255	HIS	0	-0.020	-0.011	30.553	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	256	VAL	0	0.039	0.014	31.017	0.002	0.002	0.000	0.000	0.000	0.000
204	A	257	GLU	-1	-0.702	-0.822	27.046	0.170	0.170	0.000	0.000	0.000	0.000
205	A	258	ILE	0	-0.007	-0.015	24.115	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	259	GLN	0	-0.005	0.016	19.154	0.004	0.004	0.000	0.000	0.000	0.000
207	A	260	VAL	0	-0.014	0.003	19.118	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	261	PHE	0	-0.003	-0.029	11.910	0.036	0.036	0.000	0.000	0.000	0.000
209	A	262	ALA	0	0.027	0.022	14.444	-0.028	-0.028	0.000	0.000	0.000	0.000
210	A	263	ASP	-1	-0.679	-0.867	8.985	0.101	0.101	0.000	0.000	0.000	0.000
211	A	264	ARG	1	0.856	0.926	5.706	-0.831	-0.831	0.000	0.000	0.000	0.000
212	A	265	HIS	0	-0.049	-0.015	5.766	0.305	0.305	0.000	0.000	0.000	0.000
213	A	266	GLY	0	0.012	0.015	10.844	-0.031	-0.031	0.000	0.000	0.000	0.000
214	A	267	HIS	0	-0.059	-0.031	11.306	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	268	CYS	0	-0.076	-0.027	14.582	0.035	0.035	0.000	0.000	0.000	0.000
216	A	269	LEU	0	-0.038	-0.010	16.254	-0.019	-0.019	0.000	0.000	0.000	0.000
217	A	270	TYR	0	0.040	0.011	19.091	0.016	0.016	0.000	0.000	0.000	0.000
218	A	271	LEU	0	-0.049	-0.039	16.794	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	272	ASN	0	-0.010	-0.024	21.408	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	273	GLU	-1	-0.765	-0.887	24.835	0.126	0.126	0.000	0.000	0.000	0.000
221	A	274	ARG	1	0.795	0.867	22.636	-0.191	-0.191	0.000	0.000	0.000	0.000
222	A	275	ASP	-1	-0.806	-0.859	28.888	0.094	0.094	0.000	0.000	0.000	0.000
223	A	276	CYS	0	0.001	0.007	30.413	0.005	0.005	0.000	0.000	0.000	0.000
224	A	277	SER	0	-0.012	-0.043	33.214	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	278	ILE	0	0.010	0.008	36.909	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	279	GLN	0	-0.012	-0.010	34.739	0.004	0.004	0.000	0.000	0.000	0.000
227	A	280	ARG	1	0.873	0.935	38.465	-0.097	-0.097	0.000	0.000	0.000	0.000
228	A	281	ARG	1	0.921	0.954	39.838	-0.065	-0.065	0.000	0.000	0.000	0.000
229	A	282	HIS	0	-0.030	0.000	38.226	0.003	0.003	0.000	0.000	0.000	0.000
230	A	283	GLN	0	0.101	0.036	34.809	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	284	LYS	1	0.745	0.882	28.508	-0.156	-0.156	0.000	0.000	0.000	0.000
232	A	285	VAL	0	-0.009	0.004	34.099	0.001	0.001	0.000	0.000	0.000	0.000
233	A	286	VAL	0	-0.009	-0.010	34.249	0.000	0.000	0.000	0.000	0.000	0.000
234	A	287	GLU	-1	-0.802	-0.905	29.910	0.139	0.139	0.000	0.000	0.000	0.000
235	A	288	GLU	-1	-0.753	-0.844	30.846	0.092	0.092	0.000	0.000	0.000	0.000
236	A	289	ALA	0	-0.011	0.057	27.329	0.003	0.003	0.000	0.000	0.000	0.000
237	A	290	PRO	0	0.069	0.008	29.380	0.001	0.001	0.000	0.000	0.000	0.000
238	A	291	ALA	0	0.002	-0.027	30.476	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	292	PRO	0	-0.072	-0.041	33.173	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	293	GLY	0	-0.041	-0.003	36.326	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	294	LEU	0	-0.002	0.014	32.209	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	295	GLY	0	0.080	0.034	35.214	0.002	0.002	0.000	0.000	0.000	0.000
243	A	296	ALA	0	-0.007	-0.023	32.494	0.003	0.003	0.000	0.000	0.000	0.000
244	A	297	GLU	-1	-0.836	-0.895	32.339	0.067	0.067	0.000	0.000	0.000	0.000
245	A	298	LEU	0	0.013	-0.003	33.501	0.002	0.002	0.000	0.000	0.000	0.000
246	A	299	ARG	1	0.899	0.958	28.741	-0.097	-0.097	0.000	0.000	0.000	0.000
247	A	300	ARG	1	0.886	0.929	28.511	-0.063	-0.063	0.000	0.000	0.000	0.000
248	A	301	ALA	0	-0.005	0.016	29.103	0.002	0.002	0.000	0.000	0.000	0.000
249	A	302	MET	0	-0.015	-0.009	30.333	0.002	0.002	0.000	0.000	0.000	0.000
250	A	303	GLY	0	0.044	0.013	26.391	0.008	0.008	0.000	0.000	0.000	0.000
251	A	304	GLU	-1	-0.919	-0.971	25.434	0.095	0.095	0.000	0.000	0.000	0.000
252	A	305	ALA	0	-0.031	-0.011	26.201	0.004	0.004	0.000	0.000	0.000	0.000
253	A	306	ALA	0	0.028	0.003	24.928	0.005	0.005	0.000	0.000	0.000	0.000
254	A	307	VAL	0	0.006	-0.006	20.667	0.011	0.011	0.000	0.000	0.000	0.000
255	A	308	ARG	1	0.846	0.922	22.341	-0.092	-0.092	0.000	0.000	0.000	0.000
256	A	309	ALA	0	0.013	0.007	24.746	0.003	0.003	0.000	0.000	0.000	0.000
257	A	310	ALA	0	-0.010	-0.007	19.849	0.009	0.009	0.000	0.000	0.000	0.000
258	A	311	GLN	0	0.029	-0.004	17.940	0.019	0.019	0.000	0.000	0.000	0.000
259	A	312	ALA	0	-0.032	0.003	20.710	0.009	0.009	0.000	0.000	0.000	0.000
260	A	313	ILE	0	-0.071	-0.031	20.499	0.002	0.002	0.000	0.000	0.000	0.000
261	A	314	GLY	0	-0.003	0.005	18.004	0.021	0.021	0.000	0.000	0.000	0.000
262	A	315	TYR	0	-0.073	-0.075	16.927	0.030	0.030	0.000	0.000	0.000	0.000
263	A	316	VAL	0	-0.005	-0.013	10.755	0.012	0.012	0.000	0.000	0.000	0.000
264	A	317	GLY	0	-0.005	0.004	13.087	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	318	ALA	0	0.020	0.013	14.166	-0.033	-0.033	0.000	0.000	0.000	0.000
266	A	319	GLY	0	0.067	0.057	16.570	0.006	0.006	0.000	0.000	0.000	0.000
267	A	320	THR	0	-0.102	-0.044	20.280	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	321	VAL	0	-0.009	0.013	23.486	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	322	GLU	-1	-0.784	-0.890	26.430	0.143	0.143	0.000	0.000	0.000	0.000
270	A	323	PHE	0	-0.004	-0.024	28.444	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	324	LEU	0	0.003	-0.006	32.493	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	325	LEU	0	-0.003	0.000	35.492	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	326	ASP	-1	-0.799	-0.880	38.195	0.066	0.066	0.000	0.000	0.000	0.000
274	A	327	GLU	-1	-0.784	-0.886	41.501	0.058	0.058	0.000	0.000	0.000	0.000
275	A	328	ARG	1	0.759	0.861	44.055	-0.062	-0.062	0.000	0.000	0.000	0.000
276	A	329	GLY	0	0.022	0.021	40.017	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	330	GLN	0	-0.066	-0.020	38.840	0.002	0.002	0.000	0.000	0.000	0.000
278	A	331	PHE	0	0.026	0.002	32.241	0.001	0.001	0.000	0.000	0.000	0.000
279	A	332	PHE	0	-0.026	-0.035	35.664	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	333	PHE	0	0.016	0.010	27.916	0.003	0.003	0.000	0.000	0.000	0.000
281	A	334	MET	0	-0.076	-0.028	32.242	-0.008	-0.008	0.000	0.000	0.000	0.000
282	A	335	GLU	-1	-0.809	-0.920	29.823	0.121	0.121	0.000	0.000	0.000	0.000
283	A	336	MET	0	-0.034	-0.002	21.186	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	337	ASN	0	-0.039	-0.006	24.476	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	338	THR	0	0.000	-0.016	20.826	0.008	0.008	0.000	0.000	0.000	0.000
286	A	339	ARG	1	0.791	0.882	19.417	-0.186	-0.186	0.000	0.000	0.000	0.000
287	A	340	LEU	0	0.001	0.020	17.362	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	341	GLN	0	0.036	0.008	19.757	-0.010	-0.010	0.000	0.000	0.000	0.000
289	A	342	VAL	0	0.006	0.009	22.779	0.013	0.013	0.000	0.000	0.000	0.000
290	A	343	GLU	-1	-0.771	-0.896	24.897	0.178	0.178	0.000	0.000	0.000	0.000
291	A	344	HIS	0	-0.087	-0.044	20.163	0.011	0.011	0.000	0.000	0.000	0.000
292	A	345	PRO	0	0.051	0.021	22.434	0.007	0.007	0.000	0.000	0.000	0.000
293	A	346	VAL	0	0.016	0.019	23.771	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	347	THR	0	0.038	0.021	21.192	-0.007	-0.007	0.000	0.000	0.000	0.000
295	A	348	GLU	-1	-0.767	-0.837	18.297	0.319	0.319	0.000	0.000	0.000	0.000
296	A	349	ALA	0	-0.040	-0.017	21.374	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	350	ILE	0	-0.036	-0.003	24.600	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	351	THR	0	-0.072	-0.068	20.497	0.002	0.002	0.000	0.000	0.000	0.000
299	A	352	GLY	0	0.011	0.009	20.429	0.003	0.003	0.000	0.000	0.000	0.000
300	A	353	LEU	0	-0.050	-0.016	15.571	0.029	0.029	0.000	0.000	0.000	0.000
301	A	354	ASP	-1	-0.745	-0.835	14.265	0.496	0.496	0.000	0.000	0.000	0.000
302	A	355	LEU	0	0.032	-0.008	13.745	0.080	0.080	0.000	0.000	0.000	0.000
303	A	356	VAL	0	0.017	0.020	13.514	0.041	0.041	0.000	0.000	0.000	0.000
304	A	357	ALA	0	0.015	0.010	10.716	0.127	0.127	0.000	0.000	0.000	0.000
305	A	358	TRP	0	0.014	0.002	9.179	0.238	0.238	0.000	0.000	0.000	0.000
306	A	359	GLN	0	0.032	0.011	9.304	0.020	0.020	0.000	0.000	0.000	0.000
307	A	360	ILE	0	-0.033	-0.016	6.980	0.084	0.084	0.000	0.000	0.000	0.000
308	A	361	ARG	1	0.851	0.912	4.969	-1.064	-1.064	0.000	0.000	0.000	0.000
309	A	362	VAL	0	0.042	0.030	4.917	-0.535	-0.416	-0.001	-0.002	-0.116	0.000
310	A	363	ALA	0	-0.011	0.020	6.798	-0.121	-0.121	0.000	0.000	0.000	0.000
311	A	364	ARG	1	0.795	0.870	1.982	-14.219	-14.961	8.969	-2.665	-5.562	0.024
312	A	365	GLY	0	-0.045	-0.023	2.700	-5.671	-2.780	1.930	-1.945	-2.876	-0.021
313	A	366	GLU	-1	-0.803	-0.877	2.687	0.326	2.346	0.318	-0.844	-1.493	-0.007
314	A	367	ALA	0	-0.018	-0.016	4.458	0.352	0.410	-0.001	-0.015	-0.043	0.000
315	A	368	LEU	0	-0.034	-0.013	8.110	0.129	0.129	0.000	0.000	0.000	0.000
316	A	369	PRO	0	-0.063	-0.028	9.973	-0.039	-0.039	0.000	0.000	0.000	0.000
317	A	370	LEU	0	-0.059	-0.020	11.883	-0.016	-0.016	0.000	0.000	0.000	0.000
318	A	371	THR	0	0.026	-0.006	15.506	-0.007	-0.007	0.000	0.000	0.000	0.000
319	A	372	GLN	0	0.087	0.025	18.209	0.022	0.022	0.000	0.000	0.000	0.000
320	A	373	GLU	-1	-0.923	-0.945	21.146	0.082	0.082	0.000	0.000	0.000	0.000
321	A	374	GLN	0	-0.032	-0.021	17.982	0.004	0.004	0.000	0.000	0.000	0.000
322	A	375	VAL	0	-0.013	0.012	19.071	0.013	0.013	0.000	0.000	0.000	0.000
323	A	376	PRO	0	-0.020	0.021	20.271	-0.012	-0.012	0.000	0.000	0.000	0.000
324	A	377	LEU	0	0.018	0.001	23.318	0.007	0.007	0.000	0.000	0.000	0.000
325	A	378	ASN	0	-0.081	-0.028	26.088	-0.018	-0.018	0.000	0.000	0.000	0.000
326	A	379	GLY	0	0.051	0.019	28.002	0.008	0.008	0.000	0.000	0.000	0.000
327	A	380	HIS	0	-0.026	-0.033	30.430	0.001	0.001	0.000	0.000	0.000	0.000
328	A	381	ALA	0	-0.008	-0.012	28.239	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	382	ILE	0	-0.055	-0.022	30.295	0.001	0.001	0.000	0.000	0.000	0.000
330	A	383	GLU	-1	-0.803	-0.934	27.245	0.171	0.171	0.000	0.000	0.000	0.000
331	A	384	VAL	0	-0.005	0.004	31.163	-0.006	-0.006	0.000	0.000	0.000	0.000
332	A	385	ARG	1	0.852	0.924	29.339	-0.137	-0.137	0.000	0.000	0.000	0.000
333	A	386	LEU	0	-0.003	0.012	33.495	-0.008	-0.008	0.000	0.000	0.000	0.000
334	A	387	TYR	0	-0.026	-0.029	32.584	0.006	0.006	0.000	0.000	0.000	0.000
335	A	388	ALA	0	-0.011	0.003	36.973	-0.005	-0.005	0.000	0.000	0.000	0.000
336	A	389	GLU	-1	-0.856	-0.929	39.248	0.089	0.089	0.000	0.000	0.000	0.000
337	A	390	ASP	-1	-0.826	-0.935	41.707	0.058	0.058	0.000	0.000	0.000	0.000
338	A	391	PRO	0	-0.017	-0.012	44.600	0.000	0.000	0.000	0.000	0.000	0.000
339	A	392	GLU	-1	-0.897	-0.946	46.102	0.050	0.050	0.000	0.000	0.000	0.000
340	A	393	GLY	0	0.025	0.014	48.314	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	394	ASP	-1	-1.002	-1.004	48.370	0.058	0.058	0.000	0.000	0.000	0.000
342	A	395	PHE	0	-0.063	-0.021	42.515	0.003	0.003	0.000	0.000	0.000	0.000
343	A	396	LEU	0	0.011	0.004	43.963	0.002	0.002	0.000	0.000	0.000	0.000
344	A	397	PRO	0	-0.033	-0.039	39.967	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	398	ALA	0	-0.017	0.017	41.637	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	399	SER	0	-0.013	0.000	39.673	0.003	0.003	0.000	0.000	0.000	0.000
347	A	400	GLY	0	0.041	-0.005	41.515	-0.004	-0.004	0.000	0.000	0.000	0.000
348	A	401	ARG	1	0.783	0.890	40.846	-0.056	-0.056	0.000	0.000	0.000	0.000
349	A	402	LEU	0	0.009	0.001	36.530	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	403	MET	0	-0.014	-0.007	40.702	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	404	LEU	0	-0.033	-0.012	42.160	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	405	TYR	0	-0.100	-0.085	32.867	0.002	0.002	0.000	0.000	0.000	0.000
353	A	406	ARG	1	0.911	0.964	37.699	-0.062	-0.062	0.000	0.000	0.000	0.000
354	A	407	GLU	-1	-0.768	-0.837	31.540	0.117	0.117	0.000	0.000	0.000	0.000
355	A	408	ALA	0	0.000	0.000	35.220	-0.005	-0.005	0.000	0.000	0.000	0.000
356	A	409	ALA	0	0.006	-0.001	34.230	0.005	0.005	0.000	0.000	0.000	0.000
357	A	410	ALA	0	0.054	0.041	30.807	0.003	0.003	0.000	0.000	0.000	0.000
358	A	411	GLY	0	0.026	-0.009	32.181	-0.008	-0.008	0.000	0.000	0.000	0.000
359	A	412	PRO	0	0.026	-0.023	32.050	0.007	0.007	0.000	0.000	0.000	0.000
360	A	413	GLY	0	0.003	0.035	30.027	0.005	0.005	0.000	0.000	0.000	0.000
361	A	414	ARG	1	0.697	0.823	30.255	-0.079	-0.079	0.000	0.000	0.000	0.000
362	A	415	ARG	1	0.810	0.886	21.349	-0.223	-0.223	0.000	0.000	0.000	0.000
363	A	416	VAL	0	0.027	0.002	27.785	-0.007	-0.007	0.000	0.000	0.000	0.000
364	A	417	ASP	-1	-0.779	-0.838	23.750	0.228	0.228	0.000	0.000	0.000	0.000
365	A	418	SER	0	0.020	-0.020	26.720	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	419	GLY	0	0.005	-0.009	26.981	0.013	0.013	0.000	0.000	0.000	0.000
367	A	420	VAL	0	-0.073	-0.020	28.606	-0.005	-0.005	0.000	0.000	0.000	0.000
368	A	421	ARG	1	0.835	0.892	30.991	-0.085	-0.085	0.000	0.000	0.000	0.000
369	A	422	GLU	-1	-0.729	-0.835	33.914	0.059	0.059	0.000	0.000	0.000	0.000
370	A	423	GLY	0	0.003	0.008	37.060	0.000	0.000	0.000	0.000	0.000	0.000
371	A	424	ASP	-1	-0.801	-0.878	33.218	0.090	0.090	0.000	0.000	0.000	0.000
372	A	425	GLU	-1	-0.841	-0.923	36.885	0.059	0.059	0.000	0.000	0.000	0.000
373	A	426	VAL	0	-0.042	-0.016	36.655	0.006	0.006	0.000	0.000	0.000	0.000
374	A	427	SER	0	0.015	0.002	35.867	-0.004	-0.004	0.000	0.000	0.000	0.000
375	A	428	PRO	0	0.039	0.021	37.902	0.003	0.003	0.000	0.000	0.000	0.000
376	A	429	PHE	0	-0.078	-0.056	36.241	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	430	TYR	0	-0.009	-0.026	32.133	0.004	0.004	0.000	0.000	0.000	0.000
378	A	431	ASP	-1	-0.834	-0.914	31.569	0.122	0.122	0.000	0.000	0.000	0.000
379	A	432	PRO	0	-0.003	0.004	33.263	0.003	0.003	0.000	0.000	0.000	0.000
380	A	433	MET	0	-0.028	-0.007	28.714	-0.004	-0.004	0.000	0.000	0.000	0.000
381	A	434	LEU	0	-0.050	-0.018	32.100	0.004	0.004	0.000	0.000	0.000	0.000
382	A	435	ALA	0	-0.006	-0.024	30.454	0.007	0.007	0.000	0.000	0.000	0.000
383	A	436	LYS	1	0.843	0.949	24.646	-0.202	-0.202	0.000	0.000	0.000	0.000
384	A	437	LEU	0	-0.020	-0.003	29.580	0.004	0.004	0.000	0.000	0.000	0.000
385	A	438	ILE	0	-0.005	-0.015	26.540	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	439	ALA	0	0.017	0.016	30.075	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	440	TRP	0	-0.010	0.014	27.779	0.003	0.003	0.000	0.000	0.000	0.000
388	A	441	GLY	0	-0.016	-0.045	30.742	-0.007	-0.007	0.000	0.000	0.000	0.000
389	A	442	GLU	-1	-0.933	-0.944	32.338	0.081	0.081	0.000	0.000	0.000	0.000
390	A	443	THR	0	0.016	-0.003	33.969	0.001	0.001	0.000	0.000	0.000	0.000
391	A	444	ARG	1	0.827	0.866	35.370	-0.080	-0.080	0.000	0.000	0.000	0.000
392	A	445	GLU	-1	-0.779	-0.857	36.636	0.067	0.067	0.000	0.000	0.000	0.000
393	A	446	GLU	-1	-0.867	-0.908	35.467	0.080	0.080	0.000	0.000	0.000	0.000
394	A	447	ALA	0	0.043	0.031	33.417	0.000	0.000	0.000	0.000	0.000	0.000
395	A	448	ARG	1	0.803	0.860	35.076	-0.066	-0.066	0.000	0.000	0.000	0.000
396	A	449	GLN	0	-0.017	-0.025	37.955	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	450	ARG	1	0.787	0.895	33.582	-0.088	-0.088	0.000	0.000	0.000	0.000
398	A	451	LEU	0	0.043	-0.001	33.362	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	452	LEU	0	-0.016	-0.010	36.253	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	453	ALA	0	0.018	0.007	39.117	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	454	MET	0	-0.046	-0.001	31.937	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	455	LEU	0	0.012	0.024	36.673	0.000	0.000	0.000	0.000	0.000	0.000
403	A	456	ALA	0	-0.030	0.000	39.407	-0.003	-0.003	0.000	0.000	0.000	0.000
404	A	457	GLU	-1	-0.832	-0.886	39.139	0.069	0.069	0.000	0.000	0.000	0.000
405	A	458	THR	0	0.004	0.014	37.266	0.002	0.002	0.000	0.000	0.000	0.000
406	A	459	SER	0	-0.061	-0.037	39.631	-0.005	-0.005	0.000	0.000	0.000	0.000
407	A	460	VAL	0	0.018	-0.012	38.893	0.003	0.003	0.000	0.000	0.000	0.000
408	A	461	GLY	0	0.022	0.011	41.675	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	462	GLY	0	-0.014	-0.008	43.546	0.001	0.001	0.000	0.000	0.000	0.000
410	A	463	LEU	0	-0.066	-0.009	40.120	0.000	0.000	0.000	0.000	0.000	0.000
411	A	464	ARG	1	0.881	0.947	44.423	-0.063	-0.063	0.000	0.000	0.000	0.000
412	A	465	THR	0	0.044	0.000	39.793	0.003	0.003	0.000	0.000	0.000	0.000
413	A	466	ASN	0	-0.005	0.016	37.401	-0.004	-0.004	0.000	0.000	0.000	0.000
414	A	467	LEU	0	0.064	0.024	39.059	0.001	0.001	0.000	0.000	0.000	0.000
415	A	468	ALA	0	0.020	0.005	41.264	0.000	0.000	0.000	0.000	0.000	0.000
416	A	469	PHE	0	0.012	-0.008	40.895	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	470	LEU	0	0.020	0.009	37.507	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	471	ARG	1	0.818	0.902	40.877	-0.066	-0.066	0.000	0.000	0.000	0.000
419	A	472	ARG	1	0.887	0.952	42.744	-0.059	-0.059	0.000	0.000	0.000	0.000
420	A	473	ILE	0	-0.010	0.004	40.325	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	474	LEU	0	0.008	0.006	37.373	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	475	GLY	0	-0.019	-0.012	41.379	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	476	HIS	0	-0.045	-0.016	44.444	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	477	PRO	0	0.004	-0.011	45.437	0.002	0.002	0.000	0.000	0.000	0.000
425	A	478	ALA	0	0.062	0.031	46.415	0.001	0.001	0.000	0.000	0.000	0.000
426	A	479	PHE	0	-0.008	-0.001	37.040	0.002	0.002	0.000	0.000	0.000	0.000
427	A	480	ALA	0	-0.009	0.005	41.611	0.003	0.003	0.000	0.000	0.000	0.000
428	A	481	ALA	0	-0.039	-0.019	42.669	0.001	0.001	0.000	0.000	0.000	0.000
429	A	482	ALA	0	-0.023	-0.011	40.081	0.000	0.000	0.000	0.000	0.000	0.000
430	A	483	GLU	-1	-0.919	-0.944	41.795	0.057	0.057	0.000	0.000	0.000	0.000
431	A	484	LEU	0	-0.075	-0.048	37.516	0.000	0.000	0.000	0.000	0.000	0.000
432	A	485	ASP	-1	-0.796	-0.893	40.853	0.068	0.068	0.000	0.000	0.000	0.000
433	A	486	THR	0	-0.043	-0.032	38.066	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	487	GLY	0	-0.017	0.014	40.740	0.000	0.000	0.000	0.000	0.000	0.000
435	A	488	PHE	0	-0.030	-0.026	42.042	-0.002	-0.002	0.000	0.000	0.000	0.000
436	A	489	ILE	0	-0.014	-0.003	41.111	-0.002	-0.002	0.000	0.000	0.000	0.000
437	A	490	ALA	0	-0.008	-0.012	44.087	-0.002	-0.002	0.000	0.000	0.000	0.000
438	A	491	ARG	1	0.811	0.897	45.680	-0.066	-0.066	0.000	0.000	0.000	0.000
439	A	492	HIS	0	0.015	0.003	45.886	-0.004	-0.004	0.000	0.000	0.000	0.000
440	A	493	GLN	0	-0.014	-0.007	48.397	0.000	0.000	0.000	0.000	0.000	0.000
441	A	494	ASP	-1	-0.882	-0.936	49.312	0.049	0.049	0.000	0.000	0.000	0.000
442	A	495	ASP	-1	-0.854	-0.910	49.810	0.051	0.051	0.000	0.000	0.000	0.000
443	A	496	LEU	0	-0.096	-0.057	44.551	0.001	0.001	0.000	0.000	0.000	0.000
444	A	497	LEU	0	-0.094	-0.056	46.111	0.002	0.002	0.000	0.000	0.000	0.000
445	A	498	PRO	0	-0.008	0.000	49.741	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	499	ALA	0	0.100	0.057	53.081	0.000	0.000	0.000	0.000	0.000	0.000
447	A	500	PRO	0	-0.065	-0.031	54.254	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	501	GLN	0	0.012	-0.002	56.490	-0.002	-0.002	0.000	0.000	0.000	0.000
449	A	503	ALA	0	-0.025	-0.005	59.570	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	504	LEU	0	-0.027	0.004	56.138	0.000	0.000	0.000	0.000	0.000	0.000
451	A	505	PRO	0	0.035	0.021	59.640	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	506	GLU	-1	-0.899	-0.951	62.417	0.028	0.028	0.000	0.000	0.000	0.000
453	A	507	HIS	0	-0.032	-0.039	59.696	0.000	0.000	0.000	0.000	0.000	0.000
454	A	508	PHE	0	0.029	0.001	55.340	0.000	0.000	0.000	0.000	0.000	0.000
455	A	509	TRP	0	0.056	0.031	59.524	0.000	0.000	0.000	0.000	0.000	0.000
456	A	510	GLN	0	0.029	0.015	61.482	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	511	ALA	0	-0.014	-0.002	57.461	0.000	0.000	0.000	0.000	0.000	0.000
458	A	512	ALA	0	0.043	0.011	56.799	0.000	0.000	0.000	0.000	0.000	0.000
459	A	513	ALA	0	-0.028	-0.021	57.856	0.000	0.000	0.000	0.000	0.000	0.000
460	A	514	GLU	-1	-0.829	-0.919	59.613	0.026	0.026	0.000	0.000	0.000	0.000
461	A	515	ALA	0	0.017	0.009	54.427	0.000	0.000	0.000	0.000	0.000	0.000
462	A	516	TRP	0	0.011	-0.017	54.876	0.001	0.001	0.000	0.000	0.000	0.000
463	A	517	LEU	0	-0.023	0.002	57.005	0.000	0.000	0.000	0.000	0.000	0.000
464	A	518	GLN	0	-0.055	-0.043	56.645	0.000	0.000	0.000	0.000	0.000	0.000
465	A	519	SER	0	-0.100	-0.053	52.900	0.001	0.001	0.000	0.000	0.000	0.000
466	A	520	GLU	-1	-0.845	-0.914	54.498	0.030	0.030	0.000	0.000	0.000	0.000
467	A	521	PRO	0	-0.045	-0.034	55.193	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	522	GLY	0	0.061	0.027	58.241	0.000	0.000	0.000	0.000	0.000	0.000
469	A	523	HIS	0	-0.059	-0.010	59.691	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	524	ARG	1	0.932	0.978	57.959	-0.019	-0.019	0.000	0.000	0.000	0.000
471	A	525	ARG	1	0.887	0.920	60.591	-0.014	-0.014	0.000	0.000	0.000	0.000
472	A	526	ASP	-1	-0.884	-0.947	59.417	0.015	0.015	0.000	0.000	0.000	0.000
473	A	531	ASP	-1	-0.882	-0.932	62.392	0.012	0.012	0.000	0.000	0.000	0.000
474	A	532	ASP	-1	-0.883	-0.931	65.372	0.012	0.012	0.000	0.000	0.000	0.000
475	A	533	PRO	0	-0.001	0.010	61.308	0.001	0.001	0.000	0.000	0.000	0.000
476	A	534	HIS	0	-0.031	-0.027	60.619	0.001	0.001	0.000	0.000	0.000	0.000
477	A	535	SER	0	0.022	0.001	64.626	0.000	0.000	0.000	0.000	0.000	0.000
478	A	536	PRO	0	-0.036	-0.011	66.032	0.001	0.001	0.000	0.000	0.000	0.000
479	A	537	TRP	0	-0.024	-0.031	67.738	0.001	0.001	0.000	0.000	0.000	0.000
480	A	538	SER	0	-0.014	-0.006	62.452	0.000	0.000	0.000	0.000	0.000	0.000
481	A	539	ARG	1	0.751	0.881	62.906	-0.017	-0.017	0.000	0.000	0.000	0.000
482	A	540	ASN	0	0.056	0.054	59.022	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	541	ASP	-1	-0.752	-0.889	63.402	0.020	0.020	0.000	0.000	0.000	0.000
484	A	542	GLY	0	0.112	0.071	65.827	0.000	0.000	0.000	0.000	0.000	0.000
485	A	543	TRP	0	-0.075	-0.038	68.695	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	544	ARG	1	0.870	0.940	70.875	-0.019	-0.019	0.000	0.000	0.000	0.000
487	A	545	SER	0	-0.029	-0.023	74.757	0.000	0.000	0.000	0.000	0.000	0.000
488	A	546	ALA	0	0.009	0.012	77.673	0.000	0.000	0.000	0.000	0.000	0.000
489	A	547	LEU	0	-0.023	-0.005	77.879	0.000	0.000	0.000	0.000	0.000	0.000
490	A	548	ALA	0	0.012	0.004	73.499	0.000	0.000	0.000	0.000	0.000	0.000
491	A	549	ARG	1	0.824	0.899	67.603	-0.019	-0.019	0.000	0.000	0.000	0.000
492	A	550	GLU	-1	-0.840	-0.913	71.042	0.018	0.018	0.000	0.000	0.000	0.000
493	A	551	SER	0	0.004	-0.003	66.080	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	552	ASP	-1	-0.775	-0.850	68.120	0.022	0.022	0.000	0.000	0.000	0.000
495	A	553	LEU	0	-0.009	-0.010	61.354	0.000	0.000	0.000	0.000	0.000	0.000
496	A	554	MET	0	0.017	0.010	64.845	0.000	0.000	0.000	0.000	0.000	0.000
497	A	555	LEU	0	0.001	0.027	59.190	0.001	0.001	0.000	0.000	0.000	0.000
498	A	556	ARG	1	0.882	0.914	56.627	-0.038	-0.038	0.000	0.000	0.000	0.000
499	A	557	CYS	0	-0.076	-0.027	55.123	0.001	0.001	0.000	0.000	0.000	0.000
500	A	558	ARG	1	0.928	0.952	51.829	-0.047	-0.047	0.000	0.000	0.000	0.000
501	A	559	ASP	-1	-0.914	-0.950	56.409	0.039	0.039	0.000	0.000	0.000	0.000
502	A	560	GLU	-1	-0.801	-0.882	59.629	0.030	0.030	0.000	0.000	0.000	0.000
503	A	561	ARG	1	0.760	0.831	61.259	-0.029	-0.029	0.000	0.000	0.000	0.000
504	A	562	ARG	1	0.862	0.937	63.677	-0.030	-0.030	0.000	0.000	0.000	0.000
505	A	563	CYS	0	-0.017	-0.026	65.179	0.000	0.000	0.000	0.000	0.000	0.000
506	A	564	VAL	0	0.005	0.019	63.080	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	565	ARG	1	0.829	0.911	66.360	-0.022	-0.022	0.000	0.000	0.000	0.000
508	A	566	LEU	0	-0.017	0.003	63.050	0.000	0.000	0.000	0.000	0.000	0.000
509	A	567	ARG	1	0.817	0.873	67.634	-0.021	-0.021	0.000	0.000	0.000	0.000
510	A	568	HIS	0	0.033	0.009	64.741	0.000	0.000	0.000	0.000	0.000	0.000
511	A	569	ALA	0	-0.061	-0.012	70.035	0.000	0.000	0.000	0.000	0.000	0.000
512	A	570	SER	0	-0.020	-0.026	68.566	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	571	PRO	0	-0.016	-0.028	66.401	0.001	0.001	0.000	0.000	0.000	0.000
514	A	586	SER	0	-0.019	0.012	63.702	0.000	0.000	0.000	0.000	0.000	0.000
515	A	587	GLN	0	0.038	0.022	62.918	0.000	0.000	0.000	0.000	0.000	0.000
516	A	588	TYR	0	0.038	0.005	57.781	0.001	0.001	0.000	0.000	0.000	0.000
517	A	589	ARG	1	0.827	0.918	52.652	-0.032	-0.032	0.000	0.000	0.000	0.000
518	A	590	LEU	0	0.017	0.003	51.400	0.001	0.001	0.000	0.000	0.000	0.000
519	A	591	ASP	-1	-0.809	-0.880	50.043	0.034	0.034	0.000	0.000	0.000	0.000
520	A	592	GLY	0	-0.005	0.001	46.810	0.002	0.002	0.000	0.000	0.000	0.000
521	A	596	ASP	-1	-0.849	-0.935	43.789	0.050	0.050	0.000	0.000	0.000	0.000
522	A	597	ASP	-1	-0.850	-0.928	46.439	0.049	0.049	0.000	0.000	0.000	0.000
523	A	598	LEU	0	0.010	0.003	49.142	-0.003	-0.003	0.000	0.000	0.000	0.000
524	A	599	VAL	0	-0.056	-0.037	52.330	0.001	0.001	0.000	0.000	0.000	0.000
525	A	600	SER	0	0.005	0.004	54.525	-0.002	-0.002	0.000	0.000	0.000	0.000
526	A	601	ARG	1	0.913	0.938	57.662	-0.026	-0.026	0.000	0.000	0.000	0.000
527	A	602	VAL	0	0.006	0.015	60.167	-0.001	-0.001	0.000	0.000	0.000	0.000
528	A	603	ASP	-1	-0.900	-0.962	62.549	0.026	0.026	0.000	0.000	0.000	0.000
529	A	604	GLY	0	-0.003	0.012	63.670	0.000	0.000	0.000	0.000	0.000	0.000
530	A	605	VAL	0	-0.049	-0.029	57.859	0.001	0.001	0.000	0.000	0.000	0.000
531	A	606	THR	0	-0.052	-0.026	55.587	0.000	0.000	0.000	0.000	0.000	0.000
532	A	607	ARG	1	0.989	1.000	53.501	-0.036	-0.036	0.000	0.000	0.000	0.000
533	A	608	ARG	1	0.772	0.871	47.949	-0.042	-0.042	0.000	0.000	0.000	0.000
534	A	609	SER	0	0.007	0.026	49.387	0.001	0.001	0.000	0.000	0.000	0.000
535	A	610	ALA	0	0.029	0.017	46.003	-0.001	-0.001	0.000	0.000	0.000	0.000
536	A	611	ALA	0	0.000	-0.004	48.038	-0.001	-0.001	0.000	0.000	0.000	0.000
537	A	612	LEU	0	-0.025	0.006	43.543	0.000	0.000	0.000	0.000	0.000	0.000
538	A	613	ARG	1	0.818	0.898	47.631	-0.035	-0.035	0.000	0.000	0.000	0.000
539	A	614	ARG	1	0.813	0.884	41.264	-0.055	-0.055	0.000	0.000	0.000	0.000
540	A	615	GLY	0	0.031	0.023	47.325	0.000	0.000	0.000	0.000	0.000	0.000
541	A	616	ARG	1	0.873	0.931	49.642	-0.036	-0.036	0.000	0.000	0.000	0.000
542	A	617	GLN	0	-0.028	-0.025	49.598	0.001	0.001	0.000	0.000	0.000	0.000
543	A	618	LEU	0	-0.008	-0.002	50.558	0.001	0.001	0.000	0.000	0.000	0.000
544	A	619	PHE	0	0.002	-0.004	47.290	0.000	0.000	0.000	0.000	0.000	0.000
545	A	620	LEU	0	0.002	0.007	49.183	0.000	0.000	0.000	0.000	0.000	0.000
546	A	621	GLU	-1	-0.905	-0.937	47.307	0.053	0.053	0.000	0.000	0.000	0.000
547	A	622	TRP	0	0.003	-0.025	49.649	-0.002	-0.002	0.000	0.000	0.000	0.000
548	A	623	GLU	-1	-0.912	-0.956	51.868	0.044	0.044	0.000	0.000	0.000	0.000
549	A	624	GLY	0	0.004	0.010	47.678	0.001	0.001	0.000	0.000	0.000	0.000
550	A	625	GLU	-1	-0.866	-0.941	47.482	0.056	0.056	0.000	0.000	0.000	0.000
551	A	626	LEU	0	-0.045	-0.005	44.849	-0.002	-0.002	0.000	0.000	0.000	0.000
552	A	627	LEU	0	-0.014	-0.003	48.328	0.000	0.000	0.000	0.000	0.000	0.000
553	A	628	ALA	0	0.009	0.014	50.231	0.000	0.000	0.000	0.000	0.000	0.000
554	A	629	ILE	0	0.008	0.001	51.804	-0.001	-0.001	0.000	0.000	0.000	0.000
555	A	630	GLU	-1	-0.776	-0.870	54.185	0.039	0.039	0.000	0.000	0.000	0.000
556	A	631	ALA	0	0.003	0.004	56.483	-0.001	-0.001	0.000	0.000	0.000	0.000
557	A	632	VAL	0	-0.028	-0.029	59.857	0.001	0.001	0.000	0.000	0.000	0.000
558	A	633	ASP	-1	-0.875	-0.941	61.355	0.026	0.026	0.000	0.000	0.000	0.000
559	A	634	PRO	0	-0.020	-0.030	63.305	0.000	0.000	0.000	0.000	0.000	0.000
560	A	635	ILE	0	-0.011	0.005	65.546	0.000	0.000	0.000	0.000	0.000	0.000
561	A	636	ALA	0	0.013	0.003	61.469	0.000	0.000	0.000	0.000	0.000	0.000
562	A	637	GLU	-1	-0.853	-0.894	63.558	0.029	0.029	0.000	0.000	0.000	0.000
563	A	638	ALA	0	-0.057	-0.012	64.906	0.000	0.000	0.000	0.000	0.000	0.000
564	A	639	GLU	-1	-1.035	-1.003	65.105	0.024	0.024	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:46:TYR)