FMO DATABASE

FMODB ID: 6Y8MZ

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	OptH
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	-11061821.477815
FMO2-HF: Nuclear repulsion	10844550.634417
FMO2-HF: Total energy	-217270.843398
FMO2-MP2: Total energy	-217906.265611

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.
-19.116	-6.442	13.018	-8.828	-16.86	-0.006

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 : -0.007 / q_NPA : -0.007

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	0.036	-0.055	2.280	-1.390	1.412	6.505	-2.908	-6.398	0.004
4	A	49	ILE	0	-0.044	-0.005	4.246	-1.542	-1.169	0.014	-0.142	-0.244	0.001
5	A	50	GLN	0	-0.004	0.023	6.800	0.561	0.561	0.000	0.000	0.000	0.000
6	A	51	ARG	1	0.946	0.971	9.246	-0.560	-0.560	0.000	0.000	0.000	0.000
7	A	52	LEU	0	-0.031	-0.019	11.215	0.067	0.067	0.000	0.000	0.000	0.000
8	A	53	LEU	0	-0.004	0.019	12.820	-0.055	-0.055	0.000	0.000	0.000	0.000
9	A	54	VAL	0	0.001	-0.008	16.374	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	55	ALA	0	0.002	0.003	18.291	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	56	ASN	0	-0.064	-0.070	21.220	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	57	ARG	1	0.871	0.916	23.504	-0.050	-0.050	0.000	0.000	0.000	0.000
13	A	58	GLY	0	0.009	0.000	24.915	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	59	GLU	-1	-0.672	-0.837	24.795	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	60	ILE	0	-0.011	0.019	20.769	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	61	ALA	0	0.028	0.021	20.688	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	62	CYS	0	-0.002	0.002	20.026	0.011	0.011	0.000	0.000	0.000	0.000
18	A	63	ARG	1	0.744	0.858	16.391	0.116	0.116	0.000	0.000	0.000	0.000
19	A	64	VAL	0	-0.011	0.001	15.057	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	65	MET	0	-0.019	-0.006	15.408	0.004	0.004	0.000	0.000	0.000	0.000
21	A	66	ARG	1	0.890	0.962	16.137	0.034	0.034	0.000	0.000	0.000	0.000
22	A	67	SER	0	0.019	-0.005	12.941	0.002	0.002	0.000	0.000	0.000	0.000
23	A	68	ALA	0	-0.014	-0.002	11.239	-0.030	-0.030	0.000	0.000	0.000	0.000
24	A	69	ARG	1	0.942	0.971	11.452	-0.084	-0.084	0.000	0.000	0.000	0.000
25	A	70	ALA	0	-0.025	-0.005	13.047	0.016	0.016	0.000	0.000	0.000	0.000
26	A	71	LEU	0	-0.090	-0.057	7.456	-0.131	-0.131	0.000	0.000	0.000	0.000
27	A	72	GLY	0	-0.025	0.004	8.736	0.120	0.120	0.000	0.000	0.000	0.000
28	A	73	ILE	0	-0.084	-0.029	6.496	0.136	0.136	0.000	0.000	0.000	0.000
29	A	74	GLY	0	0.011	0.016	10.337	-0.121	-0.121	0.000	0.000	0.000	0.000
30	A	75	SER	0	-0.062	-0.034	13.239	0.037	0.037	0.000	0.000	0.000	0.000
31	A	76	VAL	0	0.023	0.000	15.819	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	77	ALA	0	0.029	0.008	18.342	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	78	VAL	0	-0.025	-0.018	21.494	0.009	0.009	0.000	0.000	0.000	0.000
34	A	79	HIS	0	-0.018	-0.014	24.292	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	80	SER	0	-0.005	-0.011	27.839	0.005	0.005	0.000	0.000	0.000	0.000
36	A	81	ASP	-1	-0.830	-0.937	31.267	0.072	0.072	0.000	0.000	0.000	0.000
37	A	82	ILE	0	-0.044	-0.022	34.056	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	83	ASP	-1	-0.814	-0.830	29.744	0.061	0.061	0.000	0.000	0.000	0.000
39	A	84	ARG	1	0.929	0.965	30.191	-0.070	-0.070	0.000	0.000	0.000	0.000
40	A	85	HIS	0	-0.020	-0.009	30.962	0.004	0.004	0.000	0.000	0.000	0.000
41	A	86	ALA	0	0.025	0.014	28.901	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	87	ARG	1	0.880	0.922	25.516	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	88	HIS	0	0.040	0.003	23.567	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	89	VAL	0	0.004	0.003	23.478	0.013	0.013	0.000	0.000	0.000	0.000
45	A	90	ALA	0	-0.033	-0.016	24.866	0.008	0.008	0.000	0.000	0.000	0.000
46	A	91	GLU	-1	-0.966	-0.980	22.448	0.045	0.045	0.000	0.000	0.000	0.000
47	A	92	ALA	0	0.017	0.015	20.282	0.008	0.008	0.000	0.000	0.000	0.000
48	A	93	ASP	-1	-0.883	-0.928	17.088	0.212	0.212	0.000	0.000	0.000	0.000
49	A	94	ILE	0	-0.045	-0.024	18.462	0.003	0.003	0.000	0.000	0.000	0.000
50	A	95	ALA	0	0.011	0.025	21.108	0.004	0.004	0.000	0.000	0.000	0.000
51	A	96	VAL	0	-0.032	-0.026	22.732	0.004	0.004	0.000	0.000	0.000	0.000
52	A	97	ASP	-1	-0.882	-0.939	25.324	0.097	0.097	0.000	0.000	0.000	0.000
53	A	98	LEU	0	-0.038	-0.024	25.192	0.008	0.008	0.000	0.000	0.000	0.000
54	A	99	GLY	0	-0.079	-0.067	29.194	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	100	GLY	0	0.055	0.033	32.524	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	101	ALA	0	0.047	0.005	34.964	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	102	LYS	1	1.010	1.009	35.350	-0.049	-0.049	0.000	0.000	0.000	0.000
58	A	103	PRO	0	0.046	0.052	32.143	0.006	0.006	0.000	0.000	0.000	0.000
59	A	104	ALA	0	0.009	-0.010	32.102	0.007	0.007	0.000	0.000	0.000	0.000
60	A	105	ASP	-1	-0.923	-0.976	33.112	0.082	0.082	0.000	0.000	0.000	0.000
61	A	106	SER	0	-0.020	-0.060	31.251	0.001	0.001	0.000	0.000	0.000	0.000
62	A	107	TYR	0	-0.025	-0.064	25.975	0.011	0.011	0.000	0.000	0.000	0.000
63	A	108	LEU	0	0.000	0.015	26.951	0.007	0.007	0.000	0.000	0.000	0.000
64	A	109	ARG	1	0.843	0.951	28.260	-0.114	-0.114	0.000	0.000	0.000	0.000
65	A	110	GLY	0	0.097	0.037	24.577	0.008	0.008	0.000	0.000	0.000	0.000
66	A	111	ASP	-1	-0.836	-0.925	24.109	0.159	0.159	0.000	0.000	0.000	0.000
67	A	112	ARG	1	0.944	0.988	25.156	-0.106	-0.106	0.000	0.000	0.000	0.000
68	A	113	ILE	0	0.010	0.018	21.396	0.009	0.009	0.000	0.000	0.000	0.000
69	A	114	ILE	0	0.014	0.023	18.593	0.019	0.019	0.000	0.000	0.000	0.000
70	A	115	ALA	0	-0.024	0.001	20.885	0.020	0.020	0.000	0.000	0.000	0.000
71	A	116	ALA	0	0.005	0.000	22.398	0.009	0.009	0.000	0.000	0.000	0.000
72	A	117	ALA	0	0.023	0.025	17.319	0.010	0.010	0.000	0.000	0.000	0.000
73	A	118	LEU	0	-0.004	0.009	17.419	0.030	0.030	0.000	0.000	0.000	0.000
74	A	119	ALA	0	-0.041	-0.017	18.923	0.005	0.005	0.000	0.000	0.000	0.000
75	A	120	SER	0	-0.068	-0.058	19.361	0.002	0.002	0.000	0.000	0.000	0.000
76	A	121	GLY	0	0.016	0.008	16.282	0.011	0.011	0.000	0.000	0.000	0.000
77	A	122	ALA	0	-0.015	-0.008	13.940	0.071	0.071	0.000	0.000	0.000	0.000
78	A	123	GLN	0	-0.078	-0.050	9.068	0.063	0.063	0.000	0.000	0.000	0.000
79	A	124	ALA	0	-0.009	-0.011	10.270	0.078	0.078	0.000	0.000	0.000	0.000
80	A	125	ILE	0	0.042	0.025	12.365	-0.051	-0.051	0.000	0.000	0.000	0.000
81	A	126	HIS	0	-0.011	0.011	14.002	0.015	0.015	0.000	0.000	0.000	0.000
82	A	127	PRO	0	0.038	0.025	15.989	0.001	0.001	0.000	0.000	0.000	0.000
83	A	128	GLY	0	0.008	0.015	18.519	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	129	TYR	0	-0.007	-0.053	20.340	0.007	0.007	0.000	0.000	0.000	0.000
85	A	130	GLY	0	0.027	0.027	23.448	0.006	0.006	0.000	0.000	0.000	0.000
86	A	131	PHE	0	-0.041	-0.035	25.161	0.008	0.008	0.000	0.000	0.000	0.000
87	A	132	LEU	0	0.020	0.009	23.406	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	133	SER	0	-0.077	-0.040	21.290	0.010	0.010	0.000	0.000	0.000	0.000
89	A	134	GLU	-1	-0.829	-0.915	21.288	0.037	0.037	0.000	0.000	0.000	0.000
90	A	135	ASN	0	0.040	-0.006	22.620	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	136	ALA	0	0.076	0.043	21.051	0.016	0.016	0.000	0.000	0.000	0.000
92	A	137	ASP	-1	-0.925	-0.947	21.357	0.166	0.166	0.000	0.000	0.000	0.000
93	A	138	PHE	0	0.009	0.006	19.833	0.023	0.023	0.000	0.000	0.000	0.000
94	A	139	ALA	0	0.029	0.019	17.590	0.025	0.025	0.000	0.000	0.000	0.000
95	A	140	ARG	1	0.931	0.977	17.128	-0.217	-0.217	0.000	0.000	0.000	0.000
96	A	141	ALA	0	-0.034	-0.030	18.444	0.033	0.033	0.000	0.000	0.000	0.000
97	A	142	CYS	0	-0.043	-0.030	15.741	0.001	0.001	0.000	0.000	0.000	0.000
98	A	143	GLU	-1	-0.880	-0.934	12.847	0.745	0.745	0.000	0.000	0.000	0.000
99	A	144	GLU	-1	-0.996	-0.988	15.342	0.359	0.359	0.000	0.000	0.000	0.000
100	A	145	ALA	0	-0.039	-0.041	16.413	-0.040	-0.040	0.000	0.000	0.000	0.000
101	A	146	GLY	0	-0.065	-0.021	13.013	0.003	0.003	0.000	0.000	0.000	0.000
102	A	147	LEU	0	-0.061	-0.022	11.814	0.099	0.099	0.000	0.000	0.000	0.000
103	A	148	LEU	0	-0.032	-0.011	6.371	0.037	0.037	0.000	0.000	0.000	0.000
104	A	149	PHE	0	0.056	0.011	10.773	-0.071	-0.071	0.000	0.000	0.000	0.000
105	A	150	LEU	0	-0.056	-0.025	10.537	-0.028	-0.028	0.000	0.000	0.000	0.000
106	A	151	GLY	0	-0.007	-0.019	12.945	-0.048	-0.048	0.000	0.000	0.000	0.000
107	A	152	PRO	0	-0.072	-0.008	14.004	0.018	0.018	0.000	0.000	0.000	0.000
108	A	153	PRO	0	0.033	0.015	14.158	0.036	0.036	0.000	0.000	0.000	0.000
109	A	154	ALA	0	0.053	-0.011	15.777	-0.033	-0.033	0.000	0.000	0.000	0.000
110	A	155	ALA	0	0.010	0.027	18.777	-0.022	-0.022	0.000	0.000	0.000	0.000
111	A	156	ALA	0	0.057	0.016	19.508	-0.019	-0.019	0.000	0.000	0.000	0.000
112	A	157	ILE	0	-0.022	0.001	19.010	-0.017	-0.017	0.000	0.000	0.000	0.000
113	A	158	ASP	-1	-0.883	-0.951	22.415	0.122	0.122	0.000	0.000	0.000	0.000
114	A	159	ALA	0	-0.069	-0.016	24.275	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	160	MET	0	-0.032	-0.030	24.195	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	161	GLY	0	0.027	0.031	26.698	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	162	SER	0	-0.069	-0.020	28.391	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	163	LYS	1	1.012	0.968	31.371	-0.024	-0.024	0.000	0.000	0.000	0.000
119	A	164	SER	0	-0.017	-0.008	33.834	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	165	ALA	0	0.068	0.027	30.103	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	166	ALA	0	0.065	0.047	29.120	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	167	LYS	1	0.883	0.947	30.100	-0.019	-0.019	0.000	0.000	0.000	0.000
123	A	168	ALA	0	-0.019	-0.012	31.311	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	169	LEU	0	0.032	0.003	26.137	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	170	MET	0	-0.030	0.012	26.201	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	171	GLU	-1	-0.919	-0.966	30.298	0.000	0.000	0.000	0.000	0.000	0.000
127	A	172	GLU	-1	-0.942	-0.968	29.784	0.010	0.010	0.000	0.000	0.000	0.000
128	A	173	ALA	0	-0.038	0.000	27.335	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	174	GLY	0	-0.018	-0.009	29.200	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	175	VAL	0	-0.038	-0.003	28.613	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	176	PRO	0	-0.012	0.007	31.896	0.006	0.006	0.000	0.000	0.000	0.000
132	A	177	LEU	0	0.036	0.006	33.265	0.001	0.001	0.000	0.000	0.000	0.000
133	A	178	VAL	0	0.016	0.001	36.661	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	179	PRO	0	-0.070	-0.012	39.781	0.003	0.003	0.000	0.000	0.000	0.000
135	A	180	GLY	0	0.063	0.013	42.546	0.000	0.000	0.000	0.000	0.000	0.000
136	A	181	TYR	0	-0.005	-0.020	44.104	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	182	HIS	0	0.063	0.022	41.996	0.001	0.001	0.000	0.000	0.000	0.000
138	A	183	GLY	0	0.000	0.006	46.065	0.000	0.000	0.000	0.000	0.000	0.000
139	A	184	GLU	-1	-0.923	-0.976	47.217	0.012	0.012	0.000	0.000	0.000	0.000
140	A	185	ALA	0	-0.117	-0.048	50.536	0.000	0.000	0.000	0.000	0.000	0.000
141	A	186	GLN	0	0.087	0.072	53.246	0.000	0.000	0.000	0.000	0.000	0.000
142	A	187	ASP	-1	-0.864	-0.938	56.280	0.005	0.005	0.000	0.000	0.000	0.000
143	A	188	LEU	0	-0.047	-0.027	58.461	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	189	GLU	-1	-0.869	-0.961	58.934	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	190	THR	0	-0.140	-0.089	53.185	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	191	PHE	0	0.061	0.027	53.348	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	192	ARG	1	0.954	0.996	53.863	0.003	0.003	0.000	0.000	0.000	0.000
148	A	193	ARG	1	0.924	0.971	53.353	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	194	GLU	-1	-0.932	-0.968	48.816	0.000	0.000	0.000	0.000	0.000	0.000
150	A	195	ALA	0	0.023	-0.014	49.779	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	196	GLY	0	-0.025	0.000	50.940	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	197	ARG	1	0.881	0.952	44.519	0.001	0.001	0.000	0.000	0.000	0.000
153	A	198	ILE	0	-0.096	-0.030	45.923	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	199	GLY	0	-0.015	-0.011	47.247	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	200	TYR	0	0.069	0.002	48.866	0.001	0.001	0.000	0.000	0.000	0.000
156	A	201	PRO	0	-0.018	0.022	49.374	0.001	0.001	0.000	0.000	0.000	0.000
157	A	202	VAL	0	-0.007	0.007	48.926	0.000	0.000	0.000	0.000	0.000	0.000
158	A	203	LEU	0	0.006	0.014	48.063	0.001	0.001	0.000	0.000	0.000	0.000
159	A	204	LEU	0	0.021	0.006	50.619	0.000	0.000	0.000	0.000	0.000	0.000
160	A	205	LYS	1	0.854	0.950	45.265	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	206	ALA	0	0.067	0.028	50.761	0.000	0.000	0.000	0.000	0.000	0.000
162	A	207	ALA	0	-0.018	-0.014	48.990	0.001	0.001	0.000	0.000	0.000	0.000
163	A	208	ALA	0	-0.023	-0.005	48.714	0.001	0.001	0.000	0.000	0.000	0.000
164	A	209	GLY	0	0.054	0.020	46.137	0.000	0.000	0.000	0.000	0.000	0.000
165	A	210	GLY	0	0.022	0.027	45.784	0.000	0.000	0.000	0.000	0.000	0.000
166	A	211	GLY	0	0.007	0.008	47.084	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	212	GLY	0	-0.021	-0.019	47.324	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	213	LYS	1	0.924	0.963	47.282	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	214	GLY	0	-0.008	0.009	49.430	0.000	0.000	0.000	0.000	0.000	0.000
170	A	215	MET	0	-0.022	-0.055	50.120	0.000	0.000	0.000	0.000	0.000	0.000
171	A	216	LYS	1	0.953	0.982	52.782	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	217	VAL	0	-0.011	-0.011	51.907	0.000	0.000	0.000	0.000	0.000	0.000
173	A	218	VAL	0	0.026	0.042	53.746	0.000	0.000	0.000	0.000	0.000	0.000
174	A	219	GLU	-1	-0.890	-0.947	53.917	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	220	ARG	1	0.880	0.940	55.796	0.008	0.008	0.000	0.000	0.000	0.000
176	A	221	GLU	-1	-0.871	-0.947	57.706	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	222	ALA	0	-0.061	-0.041	58.743	0.001	0.001	0.000	0.000	0.000	0.000
178	A	223	GLU	-1	-0.877	-0.945	58.928	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	224	LEU	0	-0.031	-0.021	55.911	0.001	0.001	0.000	0.000	0.000	0.000
180	A	225	ALA	0	-0.003	0.000	59.455	0.001	0.001	0.000	0.000	0.000	0.000
181	A	226	GLU	-1	-0.843	-0.943	62.671	0.003	0.003	0.000	0.000	0.000	0.000
182	A	227	ALA	0	-0.078	-0.010	57.777	0.001	0.001	0.000	0.000	0.000	0.000
183	A	228	LEU	0	-0.005	0.013	57.093	0.001	0.001	0.000	0.000	0.000	0.000
184	A	229	SER	0	0.003	0.016	59.688	0.001	0.001	0.000	0.000	0.000	0.000
185	A	230	SER	0	-0.046	-0.036	59.156	0.000	0.000	0.000	0.000	0.000	0.000
186	A	231	ALA	0	0.033	0.010	59.166	0.000	0.000	0.000	0.000	0.000	0.000
187	A	232	GLN	0	-0.034	-0.014	59.548	0.000	0.000	0.000	0.000	0.000	0.000
188	A	233	ARG	1	0.960	0.995	55.171	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	242	ALA	0	0.016	0.006	58.451	0.000	0.000	0.000	0.000	0.000	0.000
190	A	243	ARG	1	0.982	0.977	50.535	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	244	MET	0	-0.014	-0.010	53.307	0.001	0.001	0.000	0.000	0.000	0.000
192	A	245	LEU	0	-0.037	-0.015	46.411	0.001	0.001	0.000	0.000	0.000	0.000
193	A	246	VAL	0	0.021	0.005	48.787	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	247	GLU	-1	-0.935	-0.966	43.512	0.004	0.004	0.000	0.000	0.000	0.000
195	A	248	LYS	1	0.932	0.966	43.551	0.014	0.014	0.000	0.000	0.000	0.000
196	A	249	TYR	0	-0.010	0.008	45.047	0.001	0.001	0.000	0.000	0.000	0.000
197	A	250	LEU	0	-0.022	-0.021	40.790	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	251	LEU	0	-0.022	-0.015	44.880	0.001	0.001	0.000	0.000	0.000	0.000
199	A	252	LYS	1	0.970	0.986	44.642	0.017	0.017	0.000	0.000	0.000	0.000
200	A	253	PRO	0	-0.006	0.013	40.136	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	254	ARG	1	0.954	0.990	35.956	0.047	0.047	0.000	0.000	0.000	0.000
202	A	255	HIS	0	-0.045	-0.038	30.629	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	256	VAL	0	0.053	0.025	31.140	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	257	GLU	-1	-0.750	-0.880	27.287	-0.043	-0.043	0.000	0.000	0.000	0.000
205	A	258	ILE	0	-0.003	-0.015	24.088	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	259	GLN	0	0.007	0.017	18.975	0.027	0.027	0.000	0.000	0.000	0.000
207	A	260	VAL	0	0.001	0.010	19.187	-0.022	-0.022	0.000	0.000	0.000	0.000
208	A	261	PHE	0	-0.013	-0.031	11.708	0.011	0.011	0.000	0.000	0.000	0.000
209	A	262	ALA	0	0.039	0.029	14.595	-0.027	-0.027	0.000	0.000	0.000	0.000
210	A	263	ASP	-1	-0.693	-0.889	9.154	-0.696	-0.696	0.000	0.000	0.000	0.000
211	A	264	ARG	1	0.910	0.950	5.783	-0.526	-0.526	0.000	0.000	0.000	0.000
212	A	265	HIS	0	-0.047	-0.013	5.786	0.431	0.431	0.000	0.000	0.000	0.000
213	A	266	GLY	0	0.013	0.016	10.853	-0.027	-0.027	0.000	0.000	0.000	0.000
214	A	267	HIS	0	-0.053	-0.014	11.622	0.082	0.082	0.000	0.000	0.000	0.000
215	A	268	CYS	0	-0.057	-0.018	14.748	0.001	0.001	0.000	0.000	0.000	0.000
216	A	269	LEU	0	-0.058	-0.028	15.634	0.005	0.005	0.000	0.000	0.000	0.000
217	A	270	TYR	0	0.039	0.001	19.228	0.011	0.011	0.000	0.000	0.000	0.000
218	A	271	LEU	0	-0.038	-0.031	16.977	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	272	ASN	0	-0.018	-0.023	21.531	0.027	0.027	0.000	0.000	0.000	0.000
220	A	273	GLU	-1	-0.760	-0.889	24.958	-0.100	-0.100	0.000	0.000	0.000	0.000
221	A	274	ARG	1	0.802	0.873	22.716	0.088	0.088	0.000	0.000	0.000	0.000
222	A	275	ASP	-1	-0.828	-0.904	28.990	-0.038	-0.038	0.000	0.000	0.000	0.000
223	A	276	CYS	0	-0.003	0.002	29.756	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	277	SER	0	-0.007	-0.010	33.305	0.007	0.007	0.000	0.000	0.000	0.000
225	A	278	ILE	0	-0.007	0.007	37.003	0.004	0.004	0.000	0.000	0.000	0.000
226	A	279	GLN	0	-0.055	-0.052	35.475	0.004	0.004	0.000	0.000	0.000	0.000
227	A	280	ARG	1	0.921	0.966	38.542	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	281	ARG	1	0.895	0.927	39.906	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	282	HIS	0	-0.027	0.007	38.313	0.002	0.002	0.000	0.000	0.000	0.000
230	A	283	GLN	0	0.110	0.032	34.964	0.001	0.001	0.000	0.000	0.000	0.000
231	A	284	LYS	1	0.794	0.922	28.793	0.028	0.028	0.000	0.000	0.000	0.000
232	A	285	VAL	0	0.017	0.010	34.158	0.003	0.003	0.000	0.000	0.000	0.000
233	A	286	VAL	0	-0.036	-0.021	34.336	0.000	0.000	0.000	0.000	0.000	0.000
234	A	287	GLU	-1	-0.810	-0.926	29.843	-0.033	-0.033	0.000	0.000	0.000	0.000
235	A	288	GLU	-1	-0.744	-0.824	30.944	-0.055	-0.055	0.000	0.000	0.000	0.000
236	A	289	ALA	0	-0.024	0.050	27.449	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	290	PRO	0	0.051	0.005	29.465	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	291	ALA	0	0.015	-0.018	30.571	0.008	0.008	0.000	0.000	0.000	0.000
239	A	292	PRO	0	-0.056	-0.039	33.277	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	293	GLY	0	-0.061	-0.019	36.423	0.000	0.000	0.000	0.000	0.000	0.000
241	A	294	LEU	0	0.009	0.015	32.472	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	295	GLY	0	0.082	0.036	35.334	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	296	ALA	0	-0.002	-0.019	32.626	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	297	GLU	-1	-0.963	-0.980	32.481	-0.070	-0.070	0.000	0.000	0.000	0.000
245	A	298	LEU	0	0.031	0.012	33.632	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	299	ARG	1	0.947	0.980	28.909	0.101	0.101	0.000	0.000	0.000	0.000
247	A	300	ARG	1	0.980	0.993	28.640	0.092	0.092	0.000	0.000	0.000	0.000
248	A	301	ALA	0	-0.004	0.017	29.243	0.000	0.000	0.000	0.000	0.000	0.000
249	A	302	MET	0	-0.016	-0.009	30.480	0.002	0.002	0.000	0.000	0.000	0.000
250	A	303	GLY	0	0.043	0.012	26.516	0.002	0.002	0.000	0.000	0.000	0.000
251	A	304	GLU	-1	-0.955	-0.985	25.579	-0.101	-0.101	0.000	0.000	0.000	0.000
252	A	305	ALA	0	-0.012	-0.007	26.360	0.005	0.005	0.000	0.000	0.000	0.000
253	A	306	ALA	0	0.031	-0.002	24.971	0.009	0.009	0.000	0.000	0.000	0.000
254	A	307	VAL	0	0.009	-0.004	21.005	0.005	0.005	0.000	0.000	0.000	0.000
255	A	308	ARG	1	0.831	0.913	22.508	0.062	0.062	0.000	0.000	0.000	0.000
256	A	309	ALA	0	0.017	0.008	24.757	0.014	0.014	0.000	0.000	0.000	0.000
257	A	310	ALA	0	-0.007	-0.014	19.913	0.016	0.016	0.000	0.000	0.000	0.000
258	A	311	GLN	0	0.060	0.000	18.343	0.025	0.025	0.000	0.000	0.000	0.000
259	A	312	ALA	0	-0.047	0.000	20.728	0.023	0.023	0.000	0.000	0.000	0.000
260	A	313	ILE	0	-0.066	-0.016	20.351	0.015	0.015	0.000	0.000	0.000	0.000
261	A	314	GLY	0	-0.006	0.003	18.027	0.026	0.026	0.000	0.000	0.000	0.000
262	A	315	TYR	0	-0.062	-0.040	16.948	0.051	0.051	0.000	0.000	0.000	0.000
263	A	316	VAL	0	-0.006	-0.015	10.750	0.007	0.007	0.000	0.000	0.000	0.000
264	A	317	GLY	0	-0.005	0.003	13.234	-0.084	-0.084	0.000	0.000	0.000	0.000
265	A	318	ALA	0	0.014	0.005	14.292	-0.043	-0.043	0.000	0.000	0.000	0.000
266	A	319	GLY	0	0.050	0.040	16.690	0.042	0.042	0.000	0.000	0.000	0.000
267	A	320	THR	0	-0.057	-0.013	20.403	-0.022	-0.022	0.000	0.000	0.000	0.000
268	A	321	VAL	0	-0.033	0.014	23.613	0.016	0.016	0.000	0.000	0.000	0.000
269	A	322	GLU	-1	-0.756	-0.861	26.569	-0.026	-0.026	0.000	0.000	0.000	0.000
270	A	323	PHE	0	-0.010	-0.021	28.766	0.007	0.007	0.000	0.000	0.000	0.000
271	A	324	LEU	0	0.019	-0.001	32.630	0.002	0.002	0.000	0.000	0.000	0.000
272	A	325	LEU	0	-0.016	-0.003	35.881	0.000	0.000	0.000	0.000	0.000	0.000
273	A	326	ASP	-1	-0.847	-0.920	38.332	-0.025	-0.025	0.000	0.000	0.000	0.000
274	A	327	GLU	-1	-0.881	-0.966	41.634	-0.025	-0.025	0.000	0.000	0.000	0.000
275	A	328	ARG	1	0.801	0.903	44.126	0.018	0.018	0.000	0.000	0.000	0.000
276	A	329	GLY	0	0.021	0.022	40.160	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	330	GLN	0	-0.064	-0.014	38.976	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	331	PHE	0	0.025	-0.002	32.837	0.001	0.001	0.000	0.000	0.000	0.000
279	A	332	PHE	0	-0.048	-0.040	35.801	0.001	0.001	0.000	0.000	0.000	0.000
280	A	333	PHE	0	0.011	0.015	28.080	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	334	MET	0	-0.097	-0.035	32.390	0.005	0.005	0.000	0.000	0.000	0.000
282	A	335	GLU	-1	-0.927	-0.982	29.930	0.020	0.020	0.000	0.000	0.000	0.000
283	A	336	MET	0	-0.017	-0.004	21.338	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	337	ASN	0	-0.058	-0.019	24.525	0.017	0.017	0.000	0.000	0.000	0.000
285	A	338	THR	0	-0.044	-0.055	20.919	-0.009	-0.009	0.000	0.000	0.000	0.000
286	A	339	ARG	1	0.891	0.941	19.533	0.014	0.014	0.000	0.000	0.000	0.000
287	A	340	LEU	0	-0.004	0.012	17.508	-0.021	-0.021	0.000	0.000	0.000	0.000
288	A	341	GLN	0	0.031	0.014	19.839	0.026	0.026	0.000	0.000	0.000	0.000
289	A	342	VAL	0	0.028	0.012	22.842	-0.008	-0.008	0.000	0.000	0.000	0.000
290	A	343	GLU	-1	-0.769	-0.890	24.944	-0.040	-0.040	0.000	0.000	0.000	0.000
291	A	344	HIS	0	-0.106	-0.051	19.838	-0.018	-0.018	0.000	0.000	0.000	0.000
292	A	345	PRO	0	0.050	0.016	22.494	-0.022	-0.022	0.000	0.000	0.000	0.000
293	A	346	VAL	0	0.035	0.032	23.813	-0.013	-0.013	0.000	0.000	0.000	0.000
294	A	347	THR	0	0.043	0.026	21.054	0.001	0.001	0.000	0.000	0.000	0.000
295	A	348	GLU	-1	-0.778	-0.877	18.180	-0.190	-0.190	0.000	0.000	0.000	0.000
296	A	349	ALA	0	-0.037	-0.014	21.427	-0.013	-0.013	0.000	0.000	0.000	0.000
297	A	350	ILE	0	-0.012	-0.002	24.642	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	351	THR	0	-0.083	-0.053	20.478	-0.018	-0.018	0.000	0.000	0.000	0.000
299	A	352	GLY	0	0.011	0.008	20.489	-0.023	-0.023	0.000	0.000	0.000	0.000
300	A	353	LEU	0	-0.051	-0.021	15.752	-0.041	-0.041	0.000	0.000	0.000	0.000
301	A	354	ASP	-1	-0.749	-0.860	13.909	-0.213	-0.213	0.000	0.000	0.000	0.000
302	A	355	LEU	0	0.028	-0.021	13.785	-0.077	-0.077	0.000	0.000	0.000	0.000
303	A	356	VAL	0	0.001	0.018	13.155	-0.015	-0.015	0.000	0.000	0.000	0.000
304	A	357	ALA	0	-0.010	-0.003	10.368	-0.026	-0.026	0.000	0.000	0.000	0.000
305	A	358	TRP	0	0.008	-0.001	9.211	-0.246	-0.246	0.000	0.000	0.000	0.000
306	A	359	GLN	0	0.026	0.015	9.398	-0.127	-0.127	0.000	0.000	0.000	0.000
307	A	360	ILE	0	-0.008	-0.012	6.524	0.086	0.086	0.000	0.000	0.000	0.000
308	A	361	ARG	1	0.927	0.958	5.040	1.631	1.631	0.000	0.000	0.000	0.000
309	A	362	VAL	0	0.067	0.045	5.047	-0.706	-0.590	-0.001	-0.001	-0.113	0.000
310	A	363	ALA	0	-0.022	0.013	6.929	0.184	0.184	0.000	0.000	0.000	0.000
311	A	364	ARG	1	0.759	0.889	2.408	-2.004	1.327	4.280	-2.407	-5.204	0.023
312	A	365	GLY	0	-0.050	-0.024	2.741	-4.556	-1.717	1.705	-1.811	-2.733	-0.019
313	A	366	GLU	-1	-0.917	-0.962	2.573	-11.624	-8.463	0.516	-1.548	-2.129	-0.015
314	A	367	ALA	0	-0.029	-0.015	4.581	0.781	0.833	-0.001	-0.011	-0.039	0.000
315	A	368	LEU	0	-0.057	-0.015	8.238	-0.106	-0.106	0.000	0.000	0.000	0.000
316	A	369	PRO	0	-0.053	-0.025	10.097	0.026	0.026	0.000	0.000	0.000	0.000
317	A	370	LEU	0	-0.056	-0.020	11.997	0.084	0.084	0.000	0.000	0.000	0.000
318	A	371	THR	0	0.039	0.026	15.632	-0.011	-0.011	0.000	0.000	0.000	0.000
319	A	372	GLN	0	0.076	0.028	18.315	0.008	0.008	0.000	0.000	0.000	0.000
320	A	373	GLU	-1	-0.950	-0.975	21.258	-0.215	-0.215	0.000	0.000	0.000	0.000
321	A	374	GLN	0	-0.027	-0.016	18.175	-0.021	-0.021	0.000	0.000	0.000	0.000
322	A	375	VAL	0	-0.011	0.009	19.196	-0.008	-0.008	0.000	0.000	0.000	0.000
323	A	376	PRO	0	-0.037	0.017	20.306	0.027	0.027	0.000	0.000	0.000	0.000
324	A	377	LEU	0	0.016	-0.004	23.411	0.004	0.004	0.000	0.000	0.000	0.000
325	A	378	ASN	0	-0.067	-0.027	26.351	0.022	0.022	0.000	0.000	0.000	0.000
326	A	379	GLY	0	0.061	-0.005	28.064	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	380	HIS	0	-0.027	-0.041	30.501	-0.006	-0.006	0.000	0.000	0.000	0.000
328	A	381	ALA	0	-0.006	-0.015	28.323	0.002	0.002	0.000	0.000	0.000	0.000
329	A	382	ILE	0	-0.056	-0.011	30.346	0.001	0.001	0.000	0.000	0.000	0.000
330	A	383	GLU	-1	-0.799	-0.932	27.609	-0.049	-0.049	0.000	0.000	0.000	0.000
331	A	384	VAL	0	-0.011	0.007	31.205	0.003	0.003	0.000	0.000	0.000	0.000
332	A	385	ARG	1	0.855	0.926	29.410	0.016	0.016	0.000	0.000	0.000	0.000
333	A	386	LEU	0	0.005	0.021	33.352	0.002	0.002	0.000	0.000	0.000	0.000
334	A	387	TYR	0	0.008	0.000	32.661	0.001	0.001	0.000	0.000	0.000	0.000
335	A	388	ALA	0	-0.002	0.005	36.783	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	389	GLU	-1	-0.898	-0.944	38.833	0.005	0.005	0.000	0.000	0.000	0.000
337	A	390	ASP	-1	-0.858	-0.968	41.605	0.007	0.007	0.000	0.000	0.000	0.000
338	A	391	PRO	0	-0.021	-0.012	44.463	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	392	GLU	-1	-0.877	-0.942	46.081	0.001	0.001	0.000	0.000	0.000	0.000
340	A	393	GLY	0	0.029	0.020	48.340	0.001	0.001	0.000	0.000	0.000	0.000
341	A	394	ASP	-1	-1.001	-0.999	48.413	0.008	0.008	0.000	0.000	0.000	0.000
342	A	395	PHE	0	-0.062	-0.026	42.732	0.001	0.001	0.000	0.000	0.000	0.000
343	A	396	LEU	0	0.013	0.001	43.952	0.002	0.002	0.000	0.000	0.000	0.000
344	A	397	PRO	0	-0.021	-0.031	40.055	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	398	ALA	0	-0.014	0.014	41.575	0.002	0.002	0.000	0.000	0.000	0.000
346	A	399	SER	0	-0.030	-0.007	40.262	0.001	0.001	0.000	0.000	0.000	0.000
347	A	400	GLY	0	0.059	-0.009	41.053	0.000	0.000	0.000	0.000	0.000	0.000
348	A	401	ARG	1	0.801	0.905	40.352	-0.027	-0.027	0.000	0.000	0.000	0.000
349	A	402	LEU	0	-0.004	-0.001	35.935	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	403	MET	0	-0.008	-0.006	40.208	0.001	0.001	0.000	0.000	0.000	0.000
351	A	404	LEU	0	0.000	0.014	41.640	0.000	0.000	0.000	0.000	0.000	0.000
352	A	405	TYR	0	-0.101	-0.093	32.117	0.000	0.000	0.000	0.000	0.000	0.000
353	A	406	ARG	1	0.938	0.992	37.111	0.009	0.009	0.000	0.000	0.000	0.000
354	A	407	GLU	-1	-0.771	-0.835	30.906	-0.009	-0.009	0.000	0.000	0.000	0.000
355	A	408	ALA	0	0.004	0.000	34.500	0.000	0.000	0.000	0.000	0.000	0.000
356	A	409	ALA	0	0.002	0.001	33.497	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	410	ALA	0	0.040	0.031	30.127	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	411	GLY	0	0.020	-0.019	31.393	0.003	0.003	0.000	0.000	0.000	0.000
359	A	412	PRO	0	0.018	-0.029	31.273	-0.004	-0.004	0.000	0.000	0.000	0.000
360	A	413	GLY	0	0.003	0.031	29.568	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	414	ARG	1	0.708	0.845	29.869	0.036	0.036	0.000	0.000	0.000	0.000
362	A	415	ARG	1	0.797	0.865	21.199	0.093	0.093	0.000	0.000	0.000	0.000
363	A	416	VAL	0	0.019	0.000	27.084	0.003	0.003	0.000	0.000	0.000	0.000
364	A	417	ASP	-1	-0.815	-0.849	23.294	-0.057	-0.057	0.000	0.000	0.000	0.000
365	A	418	SER	0	0.039	-0.021	26.143	0.004	0.004	0.000	0.000	0.000	0.000
366	A	419	GLY	0	-0.012	-0.018	26.411	0.003	0.003	0.000	0.000	0.000	0.000
367	A	420	VAL	0	-0.065	-0.012	28.089	0.007	0.007	0.000	0.000	0.000	0.000
368	A	421	ARG	1	0.887	0.951	30.181	-0.049	-0.049	0.000	0.000	0.000	0.000
369	A	422	GLU	-1	-0.782	-0.893	33.407	0.013	0.013	0.000	0.000	0.000	0.000
370	A	423	GLY	0	-0.014	0.003	36.603	0.003	0.003	0.000	0.000	0.000	0.000
371	A	424	ASP	-1	-0.812	-0.900	32.848	0.039	0.039	0.000	0.000	0.000	0.000
372	A	425	GLU	-1	-0.851	-0.939	36.465	0.032	0.032	0.000	0.000	0.000	0.000
373	A	426	VAL	0	-0.055	-0.021	36.035	0.003	0.003	0.000	0.000	0.000	0.000
374	A	427	SER	0	0.029	0.006	35.867	0.000	0.000	0.000	0.000	0.000	0.000
375	A	428	PRO	0	0.024	0.014	37.534	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	429	PHE	0	-0.073	-0.052	35.909	0.001	0.001	0.000	0.000	0.000	0.000
377	A	430	TYR	0	0.010	0.012	31.938	0.005	0.005	0.000	0.000	0.000	0.000
378	A	431	ASP	-1	-0.849	-0.924	31.503	0.016	0.016	0.000	0.000	0.000	0.000
379	A	432	PRO	0	-0.007	0.007	33.064	0.001	0.001	0.000	0.000	0.000	0.000
380	A	433	MET	0	-0.022	-0.008	28.639	-0.007	-0.007	0.000	0.000	0.000	0.000
381	A	434	LEU	0	-0.058	-0.022	31.733	0.004	0.004	0.000	0.000	0.000	0.000
382	A	435	ALA	0	-0.012	-0.026	30.001	0.002	0.002	0.000	0.000	0.000	0.000
383	A	436	LYS	1	0.850	0.966	24.692	0.034	0.034	0.000	0.000	0.000	0.000
384	A	437	LEU	0	-0.009	-0.002	29.196	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	438	ILE	0	-0.003	-0.007	27.142	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	439	ALA	0	0.005	0.010	29.881	0.000	0.000	0.000	0.000	0.000	0.000
387	A	440	TRP	0	-0.022	0.046	27.928	0.000	0.000	0.000	0.000	0.000	0.000
388	A	441	GLY	0	-0.016	-0.038	30.647	0.007	0.007	0.000	0.000	0.000	0.000
389	A	442	GLU	-1	-0.934	-0.939	32.383	-0.089	-0.089	0.000	0.000	0.000	0.000
390	A	443	THR	0	0.021	0.004	34.025	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	444	ARG	1	0.850	0.874	35.423	0.048	0.048	0.000	0.000	0.000	0.000
392	A	445	GLU	-1	-0.814	-0.888	36.697	-0.039	-0.039	0.000	0.000	0.000	0.000
393	A	446	GLU	-1	-0.924	-0.945	36.026	-0.062	-0.062	0.000	0.000	0.000	0.000
394	A	447	ALA	0	0.032	0.023	33.473	0.003	0.003	0.000	0.000	0.000	0.000
395	A	448	ARG	1	0.832	0.884	35.074	0.040	0.040	0.000	0.000	0.000	0.000
396	A	449	GLN	0	-0.027	-0.025	37.995	0.006	0.006	0.000	0.000	0.000	0.000
397	A	450	ARG	1	0.847	0.923	32.683	0.069	0.069	0.000	0.000	0.000	0.000
398	A	451	LEU	0	0.047	0.004	33.460	0.003	0.003	0.000	0.000	0.000	0.000
399	A	452	LEU	0	-0.004	-0.008	36.015	0.004	0.004	0.000	0.000	0.000	0.000
400	A	453	ALA	0	-0.002	-0.001	38.502	0.003	0.003	0.000	0.000	0.000	0.000
401	A	454	MET	0	-0.036	-0.001	31.700	0.001	0.001	0.000	0.000	0.000	0.000
402	A	455	LEU	0	0.002	0.012	36.485	0.004	0.004	0.000	0.000	0.000	0.000
403	A	456	ALA	0	-0.042	-0.008	38.961	0.004	0.004	0.000	0.000	0.000	0.000
404	A	457	GLU	-1	-0.840	-0.899	38.365	-0.025	-0.025	0.000	0.000	0.000	0.000
405	A	458	THR	0	0.003	0.014	36.684	0.002	0.002	0.000	0.000	0.000	0.000
406	A	459	SER	0	-0.077	-0.049	38.933	0.000	0.000	0.000	0.000	0.000	0.000
407	A	460	VAL	0	0.029	-0.005	38.138	0.001	0.001	0.000	0.000	0.000	0.000
408	A	461	GLY	0	0.023	0.008	41.067	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	462	GLY	0	-0.019	-0.009	43.008	0.002	0.002	0.000	0.000	0.000	0.000
410	A	463	LEU	0	-0.062	-0.002	39.828	0.002	0.002	0.000	0.000	0.000	0.000
411	A	464	ARG	1	0.912	0.984	43.961	-0.014	-0.014	0.000	0.000	0.000	0.000
412	A	465	THR	0	0.071	0.025	39.849	0.001	0.001	0.000	0.000	0.000	0.000
413	A	466	ASN	0	0.008	0.001	37.387	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	467	LEU	0	0.059	0.010	38.457	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	468	ALA	0	0.006	-0.002	40.985	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	469	PHE	0	-0.007	-0.012	40.971	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	470	LEU	0	0.019	0.006	37.083	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	471	ARG	1	0.831	0.917	40.855	0.009	0.009	0.000	0.000	0.000	0.000
419	A	472	ARG	1	0.938	0.980	42.599	0.007	0.007	0.000	0.000	0.000	0.000
420	A	473	ILE	0	-0.015	0.003	40.288	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	474	LEU	0	-0.002	0.006	37.462	-0.002	-0.002	0.000	0.000	0.000	0.000
422	A	475	GLY	0	-0.029	-0.012	41.423	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	476	HIS	0	-0.005	0.027	44.495	0.000	0.000	0.000	0.000	0.000	0.000
424	A	477	PRO	0	0.007	-0.008	45.497	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	478	ALA	0	0.044	0.007	46.370	-0.002	-0.002	0.000	0.000	0.000	0.000
426	A	479	PHE	0	0.028	-0.001	37.261	-0.002	-0.002	0.000	0.000	0.000	0.000
427	A	480	ALA	0	-0.016	-0.006	41.683	-0.004	-0.004	0.000	0.000	0.000	0.000
428	A	481	ALA	0	-0.038	-0.015	42.743	-0.003	-0.003	0.000	0.000	0.000	0.000
429	A	482	ALA	0	-0.025	-0.007	40.286	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	483	GLU	-1	-0.934	-0.947	41.882	-0.028	-0.028	0.000	0.000	0.000	0.000
431	A	484	LEU	0	-0.092	-0.058	37.708	0.003	0.003	0.000	0.000	0.000	0.000
432	A	485	ASP	-1	-0.799	-0.919	40.964	-0.020	-0.020	0.000	0.000	0.000	0.000
433	A	486	THR	0	-0.028	-0.023	38.103	0.002	0.002	0.000	0.000	0.000	0.000
434	A	487	GLY	0	0.002	0.024	40.841	0.003	0.003	0.000	0.000	0.000	0.000
435	A	488	PHE	0	-0.033	-0.024	42.135	0.002	0.002	0.000	0.000	0.000	0.000
436	A	489	ILE	0	0.006	0.003	41.328	0.001	0.001	0.000	0.000	0.000	0.000
437	A	490	ALA	0	0.000	-0.008	44.161	0.001	0.001	0.000	0.000	0.000	0.000
438	A	491	ARG	1	0.805	0.913	45.893	0.019	0.019	0.000	0.000	0.000	0.000
439	A	492	HIS	0	0.000	-0.009	46.451	0.000	0.000	0.000	0.000	0.000	0.000
440	A	493	GLN	0	-0.015	-0.005	48.449	0.001	0.001	0.000	0.000	0.000	0.000
441	A	494	ASP	-1	-0.873	-0.932	49.375	-0.006	-0.006	0.000	0.000	0.000	0.000
442	A	495	ASP	-1	-0.907	-0.953	50.041	-0.012	-0.012	0.000	0.000	0.000	0.000
443	A	496	LEU	0	-0.103	-0.057	44.573	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	497	LEU	0	-0.106	-0.064	46.489	0.000	0.000	0.000	0.000	0.000	0.000
445	A	498	PRO	0	-0.028	-0.012	49.783	0.001	0.001	0.000	0.000	0.000	0.000
446	A	499	ALA	0	0.121	0.074	53.118	0.001	0.001	0.000	0.000	0.000	0.000
447	A	500	PRO	0	-0.097	-0.050	54.086	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	501	GLN	0	0.027	0.007	56.272	0.000	0.000	0.000	0.000	0.000	0.000
449	A	503	ALA	0	-0.009	0.006	59.294	0.000	0.000	0.000	0.000	0.000	0.000
450	A	504	LEU	0	-0.030	-0.001	55.791	0.000	0.000	0.000	0.000	0.000	0.000
451	A	505	PRO	0	0.030	0.020	59.151	0.000	0.000	0.000	0.000	0.000	0.000
452	A	506	GLU	-1	-0.910	-0.959	61.778	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	507	HIS	0	-0.022	-0.036	58.908	0.000	0.000	0.000	0.000	0.000	0.000
454	A	508	PHE	0	0.038	0.007	54.855	0.000	0.000	0.000	0.000	0.000	0.000
455	A	509	TRP	0	0.053	0.033	58.853	0.000	0.000	0.000	0.000	0.000	0.000
456	A	510	GLN	0	0.028	0.012	60.832	0.001	0.001	0.000	0.000	0.000	0.000
457	A	511	ALA	0	0.006	0.010	56.774	0.000	0.000	0.000	0.000	0.000	0.000
458	A	512	ALA	0	0.044	0.007	56.155	0.000	0.000	0.000	0.000	0.000	0.000
459	A	513	ALA	0	-0.032	-0.024	57.212	0.001	0.001	0.000	0.000	0.000	0.000
460	A	514	GLU	-1	-0.893	-0.955	58.895	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	515	ALA	0	-0.003	0.002	53.834	0.000	0.000	0.000	0.000	0.000	0.000
462	A	516	TRP	0	0.047	0.001	54.426	0.001	0.001	0.000	0.000	0.000	0.000
463	A	517	LEU	0	-0.017	0.002	56.410	0.001	0.001	0.000	0.000	0.000	0.000
464	A	518	GLN	0	-0.021	-0.017	55.660	0.000	0.000	0.000	0.000	0.000	0.000
465	A	519	SER	0	-0.094	-0.030	52.418	0.000	0.000	0.000	0.000	0.000	0.000
466	A	520	GLU	-1	-0.905	-0.964	53.952	0.009	0.009	0.000	0.000	0.000	0.000
467	A	521	PRO	0	-0.053	-0.036	54.743	0.000	0.000	0.000	0.000	0.000	0.000
468	A	522	GLY	0	0.069	0.030	57.730	0.000	0.000	0.000	0.000	0.000	0.000
469	A	523	HIS	0	-0.062	-0.009	59.279	0.000	0.000	0.000	0.000	0.000	0.000
470	A	524	ARG	1	0.946	0.985	57.337	-0.006	-0.006	0.000	0.000	0.000	0.000
471	A	525	ARG	1	0.969	0.967	60.330	-0.007	-0.007	0.000	0.000	0.000	0.000
472	A	526	ASP	-1	-0.902	-0.951	59.420	0.010	0.010	0.000	0.000	0.000	0.000
473	A	531	ASP	-1	-0.964	-0.979	62.247	0.008	0.008	0.000	0.000	0.000	0.000
474	A	532	ASP	-1	-0.928	-0.980	65.160	0.004	0.004	0.000	0.000	0.000	0.000
475	A	533	PRO	0	0.021	0.018	61.214	0.000	0.000	0.000	0.000	0.000	0.000
476	A	534	HIS	0	-0.033	-0.034	60.621	0.000	0.000	0.000	0.000	0.000	0.000
477	A	535	SER	0	0.027	0.035	64.326	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	536	PRO	0	-0.012	-0.011	65.649	0.000	0.000	0.000	0.000	0.000	0.000
479	A	537	TRP	0	-0.020	-0.023	67.279	0.000	0.000	0.000	0.000	0.000	0.000
480	A	538	SER	0	-0.019	-0.009	62.045	0.000	0.000	0.000	0.000	0.000	0.000
481	A	539	ARG	1	0.771	0.896	62.430	0.000	0.000	0.000	0.000	0.000	0.000
482	A	540	ASN	0	0.054	0.050	58.838	0.000	0.000	0.000	0.000	0.000	0.000
483	A	541	ASP	-1	-0.854	-0.945	62.830	-0.001	-0.001	0.000	0.000	0.000	0.000
484	A	542	GLY	0	0.100	0.059	65.228	0.000	0.000	0.000	0.000	0.000	0.000
485	A	543	TRP	0	-0.082	-0.043	68.099	0.000	0.000	0.000	0.000	0.000	0.000
486	A	544	ARG	1	0.920	0.964	70.414	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	545	SER	0	-0.013	-0.017	74.159	0.000	0.000	0.000	0.000	0.000	0.000
488	A	546	ALA	0	0.003	0.005	77.059	0.000	0.000	0.000	0.000	0.000	0.000
489	A	547	LEU	0	-0.005	0.007	77.316	0.000	0.000	0.000	0.000	0.000	0.000
490	A	548	ALA	0	0.002	-0.005	72.761	0.000	0.000	0.000	0.000	0.000	0.000
491	A	549	ARG	1	0.905	0.959	67.343	0.002	0.002	0.000	0.000	0.000	0.000
492	A	550	GLU	-1	-0.915	-0.971	70.407	0.001	0.001	0.000	0.000	0.000	0.000
493	A	551	SER	0	-0.016	-0.008	65.540	0.000	0.000	0.000	0.000	0.000	0.000
494	A	552	ASP	-1	-0.819	-0.908	67.555	0.002	0.002	0.000	0.000	0.000	0.000
495	A	553	LEU	0	-0.009	-0.016	61.042	0.001	0.001	0.000	0.000	0.000	0.000
496	A	554	MET	0	0.018	0.012	64.287	-0.001	-0.001	0.000	0.000	0.000	0.000
497	A	555	LEU	0	0.003	0.032	58.910	0.001	0.001	0.000	0.000	0.000	0.000
498	A	556	ARG	1	0.896	0.939	55.525	-0.009	-0.009	0.000	0.000	0.000	0.000
499	A	557	CYS	0	-0.039	-0.003	54.474	0.000	0.000	0.000	0.000	0.000	0.000
500	A	558	ARG	1	0.933	0.971	52.540	-0.001	-0.001	0.000	0.000	0.000	0.000
501	A	559	ASP	-1	-0.919	-0.966	55.838	0.009	0.009	0.000	0.000	0.000	0.000
502	A	560	GLU	-1	-0.909	-0.950	59.076	0.002	0.002	0.000	0.000	0.000	0.000
503	A	561	ARG	1	0.823	0.893	60.684	-0.007	-0.007	0.000	0.000	0.000	0.000
504	A	562	ARG	1	0.975	1.002	63.100	-0.002	-0.002	0.000	0.000	0.000	0.000
505	A	563	CYS	0	-0.015	-0.023	64.591	0.001	0.001	0.000	0.000	0.000	0.000
506	A	564	VAL	0	0.008	0.029	62.535	0.000	0.000	0.000	0.000	0.000	0.000
507	A	565	ARG	1	0.857	0.931	65.739	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	566	LEU	0	0.006	0.016	62.554	0.000	0.000	0.000	0.000	0.000	0.000
509	A	567	ARG	1	0.854	0.925	66.992	0.000	0.000	0.000	0.000	0.000	0.000
510	A	568	HIS	0	0.083	0.038	65.239	-0.001	-0.001	0.000	0.000	0.000	0.000
511	A	569	ALA	0	-0.046	-0.010	69.364	0.000	0.000	0.000	0.000	0.000	0.000
512	A	570	SER	0	-0.018	-0.026	67.760	0.000	0.000	0.000	0.000	0.000	0.000
513	A	571	PRO	0	-0.025	-0.033	65.759	0.000	0.000	0.000	0.000	0.000	0.000
514	A	586	SER	0	-0.036	0.007	63.008	0.000	0.000	0.000	0.000	0.000	0.000
515	A	587	GLN	0	0.081	0.040	62.212	0.000	0.000	0.000	0.000	0.000	0.000
516	A	588	TYR	0	0.020	-0.005	57.226	-0.001	-0.001	0.000	0.000	0.000	0.000
517	A	589	ARG	1	0.923	0.977	53.032	0.009	0.009	0.000	0.000	0.000	0.000
518	A	590	LEU	0	0.003	-0.019	50.889	0.000	0.000	0.000	0.000	0.000	0.000
519	A	591	ASP	-1	-0.952	-0.957	49.028	-0.007	-0.007	0.000	0.000	0.000	0.000
520	A	592	GLY	0	0.009	0.008	46.167	-0.001	-0.001	0.000	0.000	0.000	0.000
521	A	596	ASP	-1	-0.863	-0.943	43.057	0.001	0.001	0.000	0.000	0.000	0.000
522	A	597	ASP	-1	-0.928	-0.970	46.130	-0.011	-0.011	0.000	0.000	0.000	0.000
523	A	598	LEU	0	0.003	-0.002	48.456	0.001	0.001	0.000	0.000	0.000	0.000
524	A	599	VAL	0	-0.079	-0.041	51.719	-0.001	-0.001	0.000	0.000	0.000	0.000
525	A	600	SER	0	0.009	0.003	53.812	0.001	0.001	0.000	0.000	0.000	0.000
526	A	601	ARG	1	0.912	0.937	56.939	0.008	0.008	0.000	0.000	0.000	0.000
527	A	602	VAL	0	0.020	0.025	59.598	0.001	0.001	0.000	0.000	0.000	0.000
528	A	603	ASP	-1	-0.918	-0.972	61.799	-0.009	-0.009	0.000	0.000	0.000	0.000
529	A	604	GLY	0	0.005	0.015	62.891	0.000	0.000	0.000	0.000	0.000	0.000
530	A	605	VAL	0	-0.044	-0.026	57.074	-0.001	-0.001	0.000	0.000	0.000	0.000
531	A	606	THR	0	-0.042	-0.023	54.565	0.001	0.001	0.000	0.000	0.000	0.000
532	A	607	ARG	1	0.969	0.992	52.613	0.011	0.011	0.000	0.000	0.000	0.000
533	A	608	ARG	1	0.906	0.946	47.887	0.014	0.014	0.000	0.000	0.000	0.000
534	A	609	SER	0	0.028	0.035	48.686	-0.001	-0.001	0.000	0.000	0.000	0.000
535	A	610	ALA	0	0.043	0.031	45.440	0.001	0.001	0.000	0.000	0.000	0.000
536	A	611	ALA	0	0.005	-0.002	47.350	0.001	0.001	0.000	0.000	0.000	0.000
537	A	612	LEU	0	-0.027	0.004	42.911	0.000	0.000	0.000	0.000	0.000	0.000
538	A	613	ARG	1	0.825	0.890	47.018	-0.006	-0.006	0.000	0.000	0.000	0.000
539	A	614	ARG	1	0.844	0.927	41.049	-0.006	-0.006	0.000	0.000	0.000	0.000
540	A	615	GLY	0	0.032	0.028	46.800	0.001	0.001	0.000	0.000	0.000	0.000
541	A	616	ARG	1	0.907	0.963	49.160	-0.013	-0.013	0.000	0.000	0.000	0.000
542	A	617	GLN	0	0.044	0.011	48.662	0.000	0.000	0.000	0.000	0.000	0.000
543	A	618	LEU	0	-0.020	-0.002	50.009	0.000	0.000	0.000	0.000	0.000	0.000
544	A	619	PHE	0	-0.009	-0.008	46.629	0.000	0.000	0.000	0.000	0.000	0.000
545	A	620	LEU	0	0.003	0.005	48.552	-0.001	-0.001	0.000	0.000	0.000	0.000
546	A	621	GLU	-1	-0.932	-0.955	46.808	-0.011	-0.011	0.000	0.000	0.000	0.000
547	A	622	TRP	0	0.003	-0.024	48.963	0.000	0.000	0.000	0.000	0.000	0.000
548	A	623	GLU	-1	-0.920	-0.963	51.353	-0.009	-0.009	0.000	0.000	0.000	0.000
549	A	624	GLY	0	0.003	0.012	47.205	0.000	0.000	0.000	0.000	0.000	0.000
550	A	625	GLU	-1	-0.923	-0.985	47.101	-0.003	-0.003	0.000	0.000	0.000	0.000
551	A	626	LEU	0	-0.060	-0.010	44.060	0.000	0.000	0.000	0.000	0.000	0.000
552	A	627	LEU	0	-0.003	-0.001	47.688	0.001	0.001	0.000	0.000	0.000	0.000
553	A	628	ALA	0	-0.006	0.008	49.702	0.000	0.000	0.000	0.000	0.000	0.000
554	A	629	ILE	0	0.003	-0.003	51.218	0.000	0.000	0.000	0.000	0.000	0.000
555	A	630	GLU	-1	-0.865	-0.945	53.622	0.011	0.011	0.000	0.000	0.000	0.000
556	A	631	ALA	0	-0.009	0.001	55.940	-0.001	-0.001	0.000	0.000	0.000	0.000
557	A	632	VAL	0	-0.045	-0.040	59.327	0.001	0.001	0.000	0.000	0.000	0.000
558	A	633	ASP	-1	-0.865	-0.939	60.894	0.011	0.011	0.000	0.000	0.000	0.000
559	A	634	PRO	0	-0.029	-0.033	62.832	0.000	0.000	0.000	0.000	0.000	0.000
560	A	635	ILE	0	-0.001	0.006	65.244	0.000	0.000	0.000	0.000	0.000	0.000
561	A	636	ALA	0	0.027	0.019	61.193	0.000	0.000	0.000	0.000	0.000	0.000
562	A	637	GLU	-1	-0.904	-0.944	63.140	0.009	0.009	0.000	0.000	0.000	0.000
563	A	638	ALA	0	-0.062	-0.018	64.467	0.000	0.000	0.000	0.000	0.000	0.000
564	A	639	GLU	-1	-1.044	-1.009	64.776	0.014	0.014	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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