FMO DATABASE

FMODB ID: LNZ79

Calculation Name: 2P0V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2P0V

Chain ID: A

ChEMBL ID:

UniProt ID: Q8A185

Base Structure: X-ray

Registration Date: 2023-09-21

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	443
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8988771.385494
FMO2-HF: Nuclear repulsion	8809611.513087
FMO2-HF: Total energy	-179159.872407
FMO2-MP2: Total energy	-179678.363447

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:39:TYR)

Summations of interaction energy for fragment #1(A:39: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.
-20.404	-8.467	5.359	-4.48	-12.816	-0.007

Interaction energy analysis for fragmet #1(A:39:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.034 / q_NPA : -0.032

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	41	THR	0	0.028	0.018	3.809	-2.240	-0.324	-0.026	-0.837	-1.053	0.001
4	A	42	ASN	0	-0.004	-0.001	5.555	0.216	0.216	0.000	0.000	0.000	0.000
5	A	43	ARG	1	0.667	0.783	7.871	1.237	1.237	0.000	0.000	0.000	0.000
6	A	44	PRO	0	-0.017	-0.007	10.962	0.005	0.005	0.000	0.000	0.000	0.000
7	A	45	GLU	-1	-0.778	-0.865	13.349	-0.441	-0.441	0.000	0.000	0.000	0.000
8	A	46	ALA	0	-0.013	0.001	15.201	0.046	0.046	0.000	0.000	0.000	0.000
9	A	47	SER	0	-0.075	-0.068	17.346	0.045	0.045	0.000	0.000	0.000	0.000
10	A	48	LYS	1	0.840	0.902	17.669	0.363	0.363	0.000	0.000	0.000	0.000
11	A	49	ARG	1	0.850	0.959	12.796	0.762	0.762	0.000	0.000	0.000	0.000
12	A	50	LEU	0	-0.024	0.002	19.223	0.034	0.034	0.000	0.000	0.000	0.000
13	A	51	PHE	0	-0.010	-0.003	21.411	0.035	0.035	0.000	0.000	0.000	0.000
14	A	52	VAL	0	0.010	-0.001	19.619	-0.039	-0.039	0.000	0.000	0.000	0.000
15	A	53	SER	0	-0.006	-0.017	20.400	0.032	0.032	0.000	0.000	0.000	0.000
16	A	54	GLN	0	0.042	0.005	20.070	-0.038	-0.038	0.000	0.000	0.000	0.000
17	A	55	GLU	-1	-0.794	-0.856	20.264	-0.237	-0.237	0.000	0.000	0.000	0.000
18	A	56	VAL	0	0.013	-0.002	17.142	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	57	GLU	-1	-0.780	-0.865	14.981	-0.668	-0.668	0.000	0.000	0.000	0.000
20	A	58	ARG	1	0.834	0.888	15.707	0.206	0.206	0.000	0.000	0.000	0.000
21	A	59	GLN	0	-0.063	-0.034	17.167	0.014	0.014	0.000	0.000	0.000	0.000
22	A	60	ILE	0	0.005	-0.006	11.103	0.022	0.022	0.000	0.000	0.000	0.000
23	A	61	ASP	-1	-0.848	-0.911	12.326	-0.692	-0.692	0.000	0.000	0.000	0.000
24	A	62	HIS	0	-0.040	-0.007	13.435	0.006	0.006	0.000	0.000	0.000	0.000
25	A	63	ILE	0	0.025	0.002	11.205	0.034	0.034	0.000	0.000	0.000	0.000
26	A	64	LYS	1	0.807	0.892	7.989	1.170	1.170	0.000	0.000	0.000	0.000
27	A	65	GLN	0	-0.100	-0.043	10.353	0.072	0.072	0.000	0.000	0.000	0.000
28	A	66	LEU	0	-0.034	0.003	12.666	0.064	0.064	0.000	0.000	0.000	0.000
29	A	67	LEU	0	-0.035	-0.021	10.782	0.089	0.089	0.000	0.000	0.000	0.000
30	A	68	THR	0	0.017	0.004	10.252	-0.080	-0.080	0.000	0.000	0.000	0.000
31	A	69	ASN	0	-0.058	-0.024	6.378	0.639	0.639	0.000	0.000	0.000	0.000
32	A	70	ALA	0	0.044	0.011	2.648	-0.778	-0.131	0.384	-0.297	-0.735	0.002
33	A	71	LYS	1	0.830	0.897	2.815	-3.368	0.156	0.966	-1.276	-3.213	0.012
34	A	72	LEU	0	0.046	0.009	4.145	-2.080	-1.845	0.023	0.027	-0.285	0.001
35	A	73	ALA	0	0.029	0.014	6.656	-0.480	-0.480	0.000	0.000	0.000	0.000
36	A	74	TRP	0	-0.045	-0.013	2.906	-9.143	-3.528	4.012	-2.097	-7.530	-0.023
37	A	75	MET	0	-0.011	0.005	5.481	-0.468	-0.468	0.000	0.000	0.000	0.000
38	A	76	PHE	0	-0.004	-0.002	7.396	-0.092	-0.092	0.000	0.000	0.000	0.000
39	A	77	GLU	-1	-0.880	-0.940	6.985	-1.842	-1.842	0.000	0.000	0.000	0.000
40	A	78	ASN	0	-0.020	-0.006	5.505	0.093	0.093	0.000	0.000	0.000	0.000
41	A	79	CYS	0	-0.081	-0.037	9.654	0.156	0.156	0.000	0.000	0.000	0.000
42	A	80	PHE	0	0.066	0.043	12.472	0.076	0.076	0.000	0.000	0.000	0.000
43	A	81	PRO	0	0.025	0.034	13.084	0.084	0.084	0.000	0.000	0.000	0.000
44	A	82	ASN	0	0.027	0.026	14.203	0.080	0.080	0.000	0.000	0.000	0.000
45	A	83	THR	0	0.045	0.022	15.778	0.026	0.026	0.000	0.000	0.000	0.000
46	A	84	LEU	0	0.001	0.010	19.102	0.031	0.031	0.000	0.000	0.000	0.000
47	A	85	ASP	-1	-0.727	-0.863	14.559	-0.720	-0.720	0.000	0.000	0.000	0.000
48	A	86	THR	0	-0.034	-0.029	16.459	0.014	0.014	0.000	0.000	0.000	0.000
49	A	87	THR	0	-0.046	-0.026	19.340	0.030	0.030	0.000	0.000	0.000	0.000
50	A	88	VAL	0	0.013	0.004	22.487	0.033	0.033	0.000	0.000	0.000	0.000
51	A	89	HIS	0	0.013	0.013	24.627	0.004	0.004	0.000	0.000	0.000	0.000
52	A	90	PHE	0	-0.014	-0.002	27.792	0.014	0.014	0.000	0.000	0.000	0.000
53	A	91	ASP	-1	-0.761	-0.866	29.773	-0.145	-0.145	0.000	0.000	0.000	0.000
54	A	92	GLY	0	-0.003	-0.001	32.176	0.008	0.008	0.000	0.000	0.000	0.000
55	A	93	LYS	1	0.773	0.863	33.371	0.138	0.138	0.000	0.000	0.000	0.000
56	A	94	GLU	-1	-0.918	-0.956	35.712	-0.109	-0.109	0.000	0.000	0.000	0.000
57	A	95	ASP	-1	-0.793	-0.869	34.872	-0.138	-0.138	0.000	0.000	0.000	0.000
58	A	96	THR	0	-0.015	-0.036	28.363	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	97	PHE	0	-0.024	0.008	28.974	0.007	0.007	0.000	0.000	0.000	0.000
60	A	98	VAL	0	-0.026	-0.041	24.734	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	99	TYR	0	-0.012	0.009	24.523	0.009	0.009	0.000	0.000	0.000	0.000
62	A	100	THR	0	0.018	0.008	23.604	-0.022	-0.022	0.000	0.000	0.000	0.000
63	A	101	GLY	0	0.000	-0.017	20.396	-0.031	-0.031	0.000	0.000	0.000	0.000
64	A	102	ASP	-1	-0.865	-0.922	19.439	-0.377	-0.377	0.000	0.000	0.000	0.000
65	A	103	ILE	0	-0.003	0.012	21.817	0.019	0.019	0.000	0.000	0.000	0.000
66	A	104	HIS	0	0.005	-0.007	25.488	0.004	0.004	0.000	0.000	0.000	0.000
67	A	105	ALA	0	0.057	0.028	27.230	0.016	0.016	0.000	0.000	0.000	0.000
68	A	106	MET	0	-0.006	0.031	27.717	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	107	TRP	0	0.011	0.008	27.961	0.009	0.009	0.000	0.000	0.000	0.000
70	A	108	LEU	0	-0.006	0.017	29.481	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	109	ARG	1	0.777	0.875	27.643	0.138	0.138	0.000	0.000	0.000	0.000
72	A	110	ASP	-1	-0.837	-0.932	24.636	-0.216	-0.216	0.000	0.000	0.000	0.000
73	A	111	SER	0	0.029	0.004	25.360	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	112	GLY	0	-0.019	-0.008	27.118	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	113	ALA	0	-0.046	-0.024	24.532	0.006	0.006	0.000	0.000	0.000	0.000
76	A	114	GLN	0	-0.012	-0.035	21.579	0.011	0.011	0.000	0.000	0.000	0.000
77	A	115	VAL	0	0.043	0.014	22.177	-0.025	-0.025	0.000	0.000	0.000	0.000
78	A	116	TRP	0	-0.032	0.000	24.551	0.012	0.012	0.000	0.000	0.000	0.000
79	A	117	PRO	0	-0.020	-0.001	20.886	0.014	0.014	0.000	0.000	0.000	0.000
80	A	118	TYR	0	0.011	-0.017	18.506	0.009	0.009	0.000	0.000	0.000	0.000
81	A	119	VAL	0	0.041	0.029	24.019	0.008	0.008	0.000	0.000	0.000	0.000
82	A	120	GLN	0	-0.097	-0.049	22.946	0.022	0.022	0.000	0.000	0.000	0.000
83	A	121	LEU	0	-0.026	-0.023	20.958	0.004	0.004	0.000	0.000	0.000	0.000
84	A	122	ALA	0	0.031	0.015	25.553	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	123	ASN	0	-0.050	-0.051	28.429	0.002	0.002	0.000	0.000	0.000	0.000
86	A	124	LYS	1	0.889	0.946	26.016	0.155	0.155	0.000	0.000	0.000	0.000
87	A	125	ASP	-1	-0.782	-0.872	24.460	-0.253	-0.253	0.000	0.000	0.000	0.000
88	A	126	PRO	0	0.021	0.002	27.593	0.001	0.001	0.000	0.000	0.000	0.000
89	A	127	GLU	-1	-0.759	-0.879	27.556	-0.176	-0.176	0.000	0.000	0.000	0.000
90	A	128	LEU	0	-0.028	-0.010	23.739	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	129	LYS	1	0.911	0.952	27.200	0.126	0.126	0.000	0.000	0.000	0.000
92	A	130	LYS	1	0.820	0.908	30.423	0.163	0.163	0.000	0.000	0.000	0.000
93	A	131	MET	0	-0.010	0.035	25.209	0.006	0.006	0.000	0.000	0.000	0.000
94	A	132	LEU	0	0.028	0.010	26.785	0.003	0.003	0.000	0.000	0.000	0.000
95	A	133	ALA	0	-0.002	0.005	30.160	0.006	0.006	0.000	0.000	0.000	0.000
96	A	134	GLY	0	0.035	0.020	32.822	0.008	0.008	0.000	0.000	0.000	0.000
97	A	135	VAL	0	-0.012	-0.006	28.300	0.003	0.003	0.000	0.000	0.000	0.000
98	A	136	ILE	0	-0.024	-0.005	31.718	0.007	0.007	0.000	0.000	0.000	0.000
99	A	137	ASN	0	-0.014	-0.012	34.548	0.010	0.010	0.000	0.000	0.000	0.000
100	A	138	ARG	1	0.821	0.886	32.980	0.152	0.152	0.000	0.000	0.000	0.000
101	A	139	GLN	0	0.018	-0.009	30.558	0.011	0.011	0.000	0.000	0.000	0.000
102	A	140	PHE	0	-0.012	-0.021	35.400	0.006	0.006	0.000	0.000	0.000	0.000
103	A	141	LYS	1	0.888	0.938	37.720	0.125	0.125	0.000	0.000	0.000	0.000
104	A	142	CYS	0	-0.080	-0.023	36.121	0.002	0.002	0.000	0.000	0.000	0.000
105	A	143	ILE	0	-0.010	-0.011	37.518	0.005	0.005	0.000	0.000	0.000	0.000
106	A	144	ASN	0	-0.045	-0.056	40.179	0.008	0.008	0.000	0.000	0.000	0.000
107	A	145	ILE	0	-0.075	-0.003	39.931	0.004	0.004	0.000	0.000	0.000	0.000
108	A	146	ASP	-1	-0.753	-0.901	41.327	-0.077	-0.077	0.000	0.000	0.000	0.000
109	A	147	PRO	0	-0.040	0.003	40.718	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	148	TYR	0	-0.056	-0.067	40.942	0.001	0.001	0.000	0.000	0.000	0.000
111	A	149	ALA	0	-0.021	-0.002	37.958	0.000	0.000	0.000	0.000	0.000	0.000
112	A	150	ASN	0	-0.006	0.006	32.559	0.004	0.004	0.000	0.000	0.000	0.000
113	A	151	ALA	0	-0.026	-0.013	31.880	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	152	PHE	0	0.008	-0.005	32.925	0.009	0.009	0.000	0.000	0.000	0.000
115	A	153	ASN	0	-0.020	-0.016	32.788	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	154	MET	0	-0.029	-0.010	30.161	0.005	0.005	0.000	0.000	0.000	0.000
117	A	155	ASN	0	-0.058	-0.046	34.367	0.000	0.000	0.000	0.000	0.000	0.000
118	A	156	SER	0	-0.002	-0.014	38.022	0.004	0.004	0.000	0.000	0.000	0.000
119	A	157	GLU	-1	-0.832	-0.923	34.452	-0.134	-0.134	0.000	0.000	0.000	0.000
120	A	158	GLY	0	-0.017	0.002	38.318	0.003	0.003	0.000	0.000	0.000	0.000
121	A	159	GLY	0	0.057	0.022	36.030	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	160	GLU	-1	-0.972	-0.989	33.696	-0.114	-0.114	0.000	0.000	0.000	0.000
123	A	161	TRP	0	0.043	0.007	32.713	0.010	0.010	0.000	0.000	0.000	0.000
124	A	162	MET	0	-0.038	0.010	37.966	0.004	0.004	0.000	0.000	0.000	0.000
125	A	163	SER	0	-0.066	-0.024	40.892	0.006	0.006	0.000	0.000	0.000	0.000
126	A	164	ASP	-1	-0.752	-0.844	38.936	-0.089	-0.089	0.000	0.000	0.000	0.000
127	A	165	LEU	0	-0.082	-0.036	42.201	0.003	0.003	0.000	0.000	0.000	0.000
128	A	166	THR	0	-0.048	-0.057	42.048	0.001	0.001	0.000	0.000	0.000	0.000
129	A	167	ASP	-1	-0.871	-0.927	45.417	-0.064	-0.064	0.000	0.000	0.000	0.000
130	A	168	MET	0	-0.026	0.001	38.690	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	169	LYS	1	0.821	0.892	42.272	0.088	0.088	0.000	0.000	0.000	0.000
132	A	170	PRO	0	0.028	0.021	41.138	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	171	GLU	-1	-0.758	-0.893	39.264	-0.097	-0.097	0.000	0.000	0.000	0.000
134	A	172	LEU	0	-0.098	-0.037	37.512	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	173	HIS	0	0.017	0.014	30.900	0.003	0.003	0.000	0.000	0.000	0.000
136	A	174	GLU	-1	-0.796	-0.908	33.241	-0.122	-0.122	0.000	0.000	0.000	0.000
137	A	175	ARG	1	0.791	0.892	36.107	0.076	0.076	0.000	0.000	0.000	0.000
138	A	176	LYS	1	0.814	0.925	33.061	0.119	0.119	0.000	0.000	0.000	0.000
139	A	177	TRP	0	0.014	-0.005	37.041	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	178	GLH	0	-0.043	-0.048	33.060	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	179	ILE	0	0.035	0.017	36.803	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	180	ASP	-1	-0.829	-0.931	32.142	-0.112	-0.112	0.000	0.000	0.000	0.000
143	A	181	SER	0	0.012	0.002	33.611	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	182	LEU	0	-0.010	-0.004	34.662	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	183	CYS	0	-0.075	-0.015	35.112	0.003	0.003	0.000	0.000	0.000	0.000
146	A	184	TYR	0	0.008	-0.015	28.166	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	185	PRO	0	0.042	0.031	32.432	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	186	ILE	0	-0.018	0.005	34.224	0.001	0.001	0.000	0.000	0.000	0.000
149	A	187	ARG	1	0.873	0.947	27.018	0.130	0.130	0.000	0.000	0.000	0.000
150	A	188	LEU	0	0.017	0.009	28.987	0.002	0.002	0.000	0.000	0.000	0.000
151	A	189	ALA	0	0.043	0.017	32.182	0.000	0.000	0.000	0.000	0.000	0.000
152	A	190	TYR	0	-0.035	-0.043	35.462	0.003	0.003	0.000	0.000	0.000	0.000
153	A	191	HIS	0	0.028	0.015	28.531	0.011	0.011	0.000	0.000	0.000	0.000
154	A	192	TYR	0	-0.004	-0.026	31.674	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	193	TRP	0	-0.011	-0.001	33.507	0.002	0.002	0.000	0.000	0.000	0.000
156	A	194	LYS	1	0.786	0.886	35.787	0.073	0.073	0.000	0.000	0.000	0.000
157	A	195	THR	0	-0.036	-0.007	30.326	0.003	0.003	0.000	0.000	0.000	0.000
158	A	196	THR	0	-0.041	-0.024	32.238	0.001	0.001	0.000	0.000	0.000	0.000
159	A	197	GLY	0	-0.033	-0.002	34.847	0.003	0.003	0.000	0.000	0.000	0.000
160	A	198	ASP	-1	-0.864	-0.886	36.810	-0.104	-0.104	0.000	0.000	0.000	0.000
161	A	199	ALA	0	-0.003	-0.013	38.655	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	200	SER	0	-0.055	-0.049	39.552	0.002	0.002	0.000	0.000	0.000	0.000
163	A	201	VAL	0	0.057	0.029	36.446	0.001	0.001	0.000	0.000	0.000	0.000
164	A	202	PHE	0	-0.050	-0.035	39.022	0.000	0.000	0.000	0.000	0.000	0.000
165	A	203	SER	0	0.064	0.016	42.850	0.006	0.006	0.000	0.000	0.000	0.000
166	A	204	ASP	-1	-0.908	-0.954	45.344	-0.072	-0.072	0.000	0.000	0.000	0.000
167	A	205	GLU	-1	-0.818	-0.899	41.682	-0.088	-0.088	0.000	0.000	0.000	0.000
168	A	206	TRP	0	0.006	0.007	40.591	0.000	0.000	0.000	0.000	0.000	0.000
169	A	207	LEU	0	-0.055	-0.037	43.336	0.003	0.003	0.000	0.000	0.000	0.000
170	A	208	GLN	0	-0.029	0.001	46.225	0.004	0.004	0.000	0.000	0.000	0.000
171	A	209	ALA	0	0.061	0.035	41.601	0.002	0.002	0.000	0.000	0.000	0.000
172	A	210	ILE	0	-0.020	-0.018	42.569	0.001	0.001	0.000	0.000	0.000	0.000
173	A	211	ALA	0	-0.015	-0.010	44.490	0.003	0.003	0.000	0.000	0.000	0.000
174	A	212	ASN	0	0.018	-0.002	44.856	0.005	0.005	0.000	0.000	0.000	0.000
175	A	213	VAL	0	-0.005	0.021	41.062	0.001	0.001	0.000	0.000	0.000	0.000
176	A	214	LEU	0	-0.028	-0.016	43.926	0.003	0.003	0.000	0.000	0.000	0.000
177	A	215	LYS	1	0.926	0.979	47.059	0.063	0.063	0.000	0.000	0.000	0.000
178	A	216	THR	0	0.020	-0.004	43.047	0.002	0.002	0.000	0.000	0.000	0.000
179	A	217	PHE	0	-0.010	-0.028	40.012	0.002	0.002	0.000	0.000	0.000	0.000
180	A	218	LYS	1	0.894	0.933	45.586	0.052	0.052	0.000	0.000	0.000	0.000
181	A	219	GLU	-1	-0.820	-0.887	48.383	-0.056	-0.056	0.000	0.000	0.000	0.000
182	A	220	GLN	0	0.014	0.005	44.503	0.003	0.003	0.000	0.000	0.000	0.000
183	A	221	GLN	0	-0.053	-0.021	46.997	0.001	0.001	0.000	0.000	0.000	0.000
184	A	222	ARG	1	0.756	0.876	46.021	0.054	0.054	0.000	0.000	0.000	0.000
185	A	223	LYS	1	0.799	0.857	51.350	0.041	0.041	0.000	0.000	0.000	0.000
186	A	224	ASP	-1	-0.927	-0.944	54.497	-0.036	-0.036	0.000	0.000	0.000	0.000
187	A	225	ASP	-1	-0.850	-0.946	54.651	-0.041	-0.041	0.000	0.000	0.000	0.000
188	A	226	ALA	0	-0.034	-0.015	52.714	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	227	LYS	1	0.839	0.944	51.267	0.039	0.039	0.000	0.000	0.000	0.000
190	A	228	GLY	0	0.066	0.044	50.380	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	229	PRO	0	-0.057	-0.042	48.952	0.000	0.000	0.000	0.000	0.000	0.000
192	A	230	TYR	0	-0.023	-0.014	40.657	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	231	ARG	1	0.819	0.897	46.687	0.053	0.053	0.000	0.000	0.000	0.000
194	A	232	PHE	0	-0.015	0.004	38.646	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	233	GLN	0	0.006	0.003	43.137	0.003	0.003	0.000	0.000	0.000	0.000
196	A	234	ARG	1	0.826	0.878	34.642	0.102	0.102	0.000	0.000	0.000	0.000
197	A	235	LYS	1	0.924	0.974	41.639	0.060	0.060	0.000	0.000	0.000	0.000
198	A	236	THR	0	0.029	0.009	36.445	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	237	GLU	-1	-0.912	-0.949	35.410	-0.080	-0.080	0.000	0.000	0.000	0.000
200	A	238	ARG	1	0.818	0.894	29.747	0.113	0.113	0.000	0.000	0.000	0.000
201	A	239	ALA	0	0.011	-0.005	35.836	0.000	0.000	0.000	0.000	0.000	0.000
202	A	240	LEU	0	-0.037	-0.007	33.782	0.003	0.003	0.000	0.000	0.000	0.000
203	A	241	ASP	-1	-0.738	-0.851	33.631	-0.111	-0.111	0.000	0.000	0.000	0.000
204	A	242	THR	0	-0.021	-0.009	36.758	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	243	MET	0	-0.002	0.024	40.532	0.001	0.001	0.000	0.000	0.000	0.000
206	A	244	THR	0	-0.002	-0.026	42.894	0.001	0.001	0.000	0.000	0.000	0.000
207	A	245	ASN	0	-0.075	-0.057	45.578	0.001	0.001	0.000	0.000	0.000	0.000
208	A	246	ASP	-1	-0.834	-0.917	49.044	-0.045	-0.045	0.000	0.000	0.000	0.000
209	A	247	GLY	0	0.056	0.033	45.909	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	248	TRP	0	0.021	0.013	46.538	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	249	GLY	0	0.062	0.040	45.044	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	250	ASN	0	-0.037	-0.016	43.911	0.003	0.003	0.000	0.000	0.000	0.000
213	A	251	PRO	0	0.021	0.018	46.791	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	252	VAL	0	0.018	0.005	46.165	0.000	0.000	0.000	0.000	0.000	0.000
215	A	253	LYS	1	0.877	0.956	49.370	0.027	0.027	0.000	0.000	0.000	0.000
216	A	254	PRO	0	0.060	0.027	50.749	0.000	0.000	0.000	0.000	0.000	0.000
217	A	255	VAL	0	-0.073	-0.037	48.935	0.001	0.001	0.000	0.000	0.000	0.000
218	A	256	GLY	0	0.022	0.013	50.207	0.001	0.001	0.000	0.000	0.000	0.000
219	A	257	LEU	0	-0.070	-0.022	44.067	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	258	ILE	0	0.002	0.000	43.230	0.001	0.001	0.000	0.000	0.000	0.000
221	A	259	ALA	0	-0.022	-0.011	43.120	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	260	SER	0	0.003	-0.011	37.847	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	261	ALA	0	-0.006	0.004	40.382	0.002	0.002	0.000	0.000	0.000	0.000
224	A	262	PHE	0	0.012	0.002	35.422	0.002	0.002	0.000	0.000	0.000	0.000
225	A	263	ARG	1	0.857	0.900	32.712	0.069	0.069	0.000	0.000	0.000	0.000
226	A	264	PRO	0	-0.008	0.008	29.463	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	265	SER	0	-0.027	-0.038	28.375	-0.010	-0.010	0.000	0.000	0.000	0.000
228	A	266	ASP	-1	-0.775	-0.854	29.390	-0.145	-0.145	0.000	0.000	0.000	0.000
229	A	267	ASP	-1	-0.767	-0.854	30.909	-0.099	-0.099	0.000	0.000	0.000	0.000
230	A	268	ALA	0	0.000	-0.006	33.625	0.002	0.002	0.000	0.000	0.000	0.000
231	A	269	THR	0	-0.060	-0.033	36.844	0.002	0.002	0.000	0.000	0.000	0.000
232	A	270	THR	0	-0.078	-0.031	38.447	0.001	0.001	0.000	0.000	0.000	0.000
233	A	271	PHE	0	-0.040	-0.032	40.645	0.003	0.003	0.000	0.000	0.000	0.000
234	A	272	GLN	0	0.044	0.001	41.049	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	273	PHE	0	-0.009	0.020	41.619	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	274	LEU	0	0.023	0.010	35.173	0.003	0.003	0.000	0.000	0.000	0.000
237	A	275	VAL	0	-0.003	0.010	37.919	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	276	PRO	0	0.015	0.021	33.341	0.000	0.000	0.000	0.000	0.000	0.000
239	A	277	SER	0	0.051	0.011	35.286	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	278	ASN	0	-0.006	-0.016	36.461	0.001	0.001	0.000	0.000	0.000	0.000
241	A	279	PHE	0	-0.004	-0.010	37.045	0.002	0.002	0.000	0.000	0.000	0.000
242	A	280	PHE	0	0.031	0.022	32.179	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	281	ALA	0	0.005	-0.003	36.616	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	282	VAL	0	-0.030	-0.004	39.787	0.000	0.000	0.000	0.000	0.000	0.000
245	A	283	THR	0	-0.016	-0.052	36.798	0.002	0.002	0.000	0.000	0.000	0.000
246	A	284	SER	0	-0.016	-0.017	37.081	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	285	LEU	0	-0.014	0.006	39.042	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	286	ARG	1	0.816	0.873	42.354	0.045	0.045	0.000	0.000	0.000	0.000
249	A	287	LYS	1	0.927	0.985	34.766	0.080	0.080	0.000	0.000	0.000	0.000
250	A	288	ALA	0	0.064	0.024	41.063	0.000	0.000	0.000	0.000	0.000	0.000
251	A	289	ALA	0	0.002	0.007	42.812	0.001	0.001	0.000	0.000	0.000	0.000
252	A	290	GLU	-1	-0.814	-0.879	42.397	-0.062	-0.062	0.000	0.000	0.000	0.000
253	A	291	ILE	0	0.022	0.033	39.640	0.001	0.001	0.000	0.000	0.000	0.000
254	A	292	LEU	0	0.004	-0.004	44.241	0.001	0.001	0.000	0.000	0.000	0.000
255	A	293	ASN	0	-0.047	-0.019	47.427	0.003	0.003	0.000	0.000	0.000	0.000
256	A	294	THR	0	-0.023	-0.026	45.814	0.000	0.000	0.000	0.000	0.000	0.000
257	A	295	VAL	0	0.031	0.024	43.583	0.001	0.001	0.000	0.000	0.000	0.000
258	A	296	ASN	0	-0.039	-0.018	46.345	0.001	0.001	0.000	0.000	0.000	0.000
259	A	297	ARG	1	0.879	0.948	49.230	0.058	0.058	0.000	0.000	0.000	0.000
260	A	298	LYS	1	0.891	0.944	50.873	0.059	0.059	0.000	0.000	0.000	0.000
261	A	299	PRO	0	0.070	0.020	52.043	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	300	ALA	0	-0.042	-0.012	53.739	0.001	0.001	0.000	0.000	0.000	0.000
263	A	301	LEU	0	0.098	0.038	48.814	0.001	0.001	0.000	0.000	0.000	0.000
264	A	302	ALA	0	0.055	0.033	48.900	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	303	LYS	1	0.965	0.985	49.583	0.038	0.038	0.000	0.000	0.000	0.000
266	A	304	GLU	-1	-0.895	-0.935	51.215	-0.047	-0.047	0.000	0.000	0.000	0.000
267	A	305	CYS	0	-0.047	-0.007	46.003	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	306	THR	0	-0.021	-0.024	47.345	0.000	0.000	0.000	0.000	0.000	0.000
269	A	307	ALA	0	-0.027	-0.014	48.815	0.001	0.001	0.000	0.000	0.000	0.000
270	A	308	LEU	0	0.006	0.012	46.624	0.001	0.001	0.000	0.000	0.000	0.000
271	A	309	ALA	0	0.013	0.007	45.069	0.000	0.000	0.000	0.000	0.000	0.000
272	A	310	ASP	-1	-0.850	-0.923	46.420	-0.038	-0.038	0.000	0.000	0.000	0.000
273	A	311	GLU	-1	-0.854	-0.886	49.034	-0.037	-0.037	0.000	0.000	0.000	0.000
274	A	312	VAL	0	0.017	0.004	43.527	0.002	0.002	0.000	0.000	0.000	0.000
275	A	313	GLU	-1	-0.795	-0.877	43.955	-0.035	-0.035	0.000	0.000	0.000	0.000
276	A	314	LYN	0	-0.021	0.006	45.736	0.003	0.003	0.000	0.000	0.000	0.000
277	A	315	ALA	0	-0.003	0.001	47.597	0.002	0.002	0.000	0.000	0.000	0.000
278	A	316	LEU	0	0.027	0.006	41.360	0.002	0.002	0.000	0.000	0.000	0.000
279	A	317	LYS	1	0.816	0.874	44.914	0.032	0.032	0.000	0.000	0.000	0.000
280	A	318	LYS	1	0.868	0.942	46.415	0.027	0.027	0.000	0.000	0.000	0.000
281	A	319	TYR	0	0.015	0.010	46.911	0.002	0.002	0.000	0.000	0.000	0.000
282	A	320	ALA	0	0.032	0.032	41.453	0.000	0.000	0.000	0.000	0.000	0.000
283	A	321	VAL	0	-0.020	0.007	41.778	0.001	0.001	0.000	0.000	0.000	0.000
284	A	322	CYS	0	0.018	0.030	41.916	0.001	0.001	0.000	0.000	0.000	0.000
285	A	323	ASN	0	-0.023	-0.015	42.886	0.001	0.001	0.000	0.000	0.000	0.000
286	A	324	HIS	0	0.101	0.056	38.714	0.002	0.002	0.000	0.000	0.000	0.000
287	A	325	PRO	0	-0.020	-0.016	42.717	0.002	0.002	0.000	0.000	0.000	0.000
288	A	326	LYS	1	0.781	0.887	35.835	-0.013	-0.013	0.000	0.000	0.000	0.000
289	A	327	TYR	0	-0.006	-0.031	34.530	0.004	0.004	0.000	0.000	0.000	0.000
290	A	328	GLY	0	0.014	0.021	39.349	0.000	0.000	0.000	0.000	0.000	0.000
291	A	329	LYS	1	0.850	0.910	41.646	0.006	0.006	0.000	0.000	0.000	0.000
292	A	330	ILE	0	0.032	0.019	37.530	0.001	0.001	0.000	0.000	0.000	0.000
293	A	331	TYR	0	-0.030	-0.059	36.774	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	332	ALA	0	-0.024	-0.004	37.563	0.000	0.000	0.000	0.000	0.000	0.000
295	A	333	PHE	0	0.043	0.004	32.033	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	334	GLU	-1	-0.683	-0.836	36.891	-0.062	-0.062	0.000	0.000	0.000	0.000
297	A	335	VAL	0	-0.014	-0.004	39.768	0.004	0.004	0.000	0.000	0.000	0.000
298	A	336	ASP	-1	-0.697	-0.848	43.579	-0.033	-0.033	0.000	0.000	0.000	0.000
299	A	337	GLY	0	0.006	0.011	46.491	0.000	0.000	0.000	0.000	0.000	0.000
300	A	338	PHE	0	-0.085	-0.062	49.146	0.002	0.002	0.000	0.000	0.000	0.000
301	A	339	GLY	0	-0.017	-0.004	49.241	0.002	0.002	0.000	0.000	0.000	0.000
302	A	340	ASN	0	-0.099	-0.040	45.836	0.003	0.003	0.000	0.000	0.000	0.000
303	A	341	GLN	0	-0.030	-0.049	42.765	0.000	0.000	0.000	0.000	0.000	0.000
304	A	342	LEU	0	0.000	0.011	37.292	0.003	0.003	0.000	0.000	0.000	0.000
305	A	343	LEU	0	-0.015	-0.018	37.867	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	344	MET	0	-0.005	0.000	32.094	0.003	0.003	0.000	0.000	0.000	0.000
307	A	345	ASP	-1	-0.748	-0.912	29.680	-0.051	-0.051	0.000	0.000	0.000	0.000
308	A	346	ASP	-1	-0.808	-0.893	28.082	-0.098	-0.098	0.000	0.000	0.000	0.000
309	A	347	ALA	0	-0.024	-0.019	23.429	0.001	0.001	0.000	0.000	0.000	0.000
310	A	348	ASN	0	-0.073	-0.054	25.151	-0.020	-0.020	0.000	0.000	0.000	0.000
311	A	349	VAL	0	0.021	0.025	25.070	0.013	0.013	0.000	0.000	0.000	0.000
312	A	350	PRO	0	-0.035	-0.021	27.711	-0.010	-0.010	0.000	0.000	0.000	0.000
313	A	351	SER	0	0.088	0.040	27.212	0.002	0.002	0.000	0.000	0.000	0.000
314	A	352	LEU	0	-0.052	-0.033	30.336	0.002	0.002	0.000	0.000	0.000	0.000
315	A	353	ILE	0	-0.012	-0.003	25.555	0.005	0.005	0.000	0.000	0.000	0.000
316	A	354	ALA	0	0.034	0.020	27.068	0.005	0.005	0.000	0.000	0.000	0.000
317	A	355	LEU	0	0.002	0.015	28.510	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	356	PRO	0	-0.022	-0.025	30.138	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	357	TYR	0	-0.091	-0.050	24.599	0.000	0.000	0.000	0.000	0.000	0.000
320	A	358	LEU	0	-0.041	-0.015	28.693	-0.007	-0.007	0.000	0.000	0.000	0.000
321	A	359	GLY	0	-0.036	-0.009	31.054	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	360	ASP	-1	-0.841	-0.901	33.701	-0.067	-0.067	0.000	0.000	0.000	0.000
323	A	361	VAL	0	-0.017	-0.002	34.809	0.005	0.005	0.000	0.000	0.000	0.000
324	A	362	LYS	1	0.924	0.961	34.904	0.027	0.027	0.000	0.000	0.000	0.000
325	A	363	VAL	0	0.105	0.044	30.293	0.001	0.001	0.000	0.000	0.000	0.000
326	A	364	THR	0	-0.030	-0.025	33.428	0.003	0.003	0.000	0.000	0.000	0.000
327	A	365	ASP	-1	-0.807	-0.871	36.364	-0.018	-0.018	0.000	0.000	0.000	0.000
328	A	366	PRO	0	0.019	-0.003	37.178	0.001	0.001	0.000	0.000	0.000	0.000
329	A	367	ILE	0	0.017	0.015	38.525	0.003	0.003	0.000	0.000	0.000	0.000
330	A	368	TYR	0	-0.001	0.013	29.364	0.004	0.004	0.000	0.000	0.000	0.000
331	A	369	GLN	0	-0.007	-0.011	31.853	0.006	0.006	0.000	0.000	0.000	0.000
332	A	370	ASN	0	-0.096	-0.034	34.133	0.007	0.007	0.000	0.000	0.000	0.000
333	A	371	THR	0	0.020	-0.014	33.686	0.001	0.001	0.000	0.000	0.000	0.000
334	A	372	ARG	1	0.802	0.895	25.617	-0.013	-0.013	0.000	0.000	0.000	0.000
335	A	373	LYS	1	0.871	0.939	30.236	-0.012	-0.012	0.000	0.000	0.000	0.000
336	A	374	PHE	0	-0.010	0.004	31.628	0.002	0.002	0.000	0.000	0.000	0.000
337	A	375	VAL	0	-0.007	0.012	28.925	0.000	0.000	0.000	0.000	0.000	0.000
338	A	376	TRP	0	-0.061	-0.027	21.355	-0.010	-0.010	0.000	0.000	0.000	0.000
339	A	377	SER	0	-0.010	-0.019	28.271	0.011	0.011	0.000	0.000	0.000	0.000
340	A	378	GLU	-1	-0.881	-0.959	28.645	0.013	0.013	0.000	0.000	0.000	0.000
341	A	379	ASP	-1	-0.831	-0.881	31.588	0.008	0.008	0.000	0.000	0.000	0.000
342	A	380	ASN	0	-0.039	-0.014	29.598	-0.007	-0.007	0.000	0.000	0.000	0.000
343	A	381	PRO	0	0.010	-0.007	31.421	0.001	0.001	0.000	0.000	0.000	0.000
344	A	382	TYR	0	0.005	-0.008	28.701	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	383	PHE	0	-0.010	0.014	24.752	-0.008	-0.008	0.000	0.000	0.000	0.000
346	A	384	PHE	0	0.007	-0.001	23.823	0.004	0.004	0.000	0.000	0.000	0.000
347	A	385	LYS	1	0.931	0.936	22.825	-0.077	-0.077	0.000	0.000	0.000	0.000
348	A	386	GLY	0	-0.005	-0.008	21.647	-0.005	-0.005	0.000	0.000	0.000	0.000
349	A	387	SER	0	-0.071	-0.039	19.389	0.007	0.007	0.000	0.000	0.000	0.000
350	A	388	ALA	0	-0.011	-0.003	15.394	0.033	0.033	0.000	0.000	0.000	0.000
351	A	389	GLY	0	0.020	-0.007	15.769	0.018	0.018	0.000	0.000	0.000	0.000
352	A	390	GLU	-1	-0.857	-0.916	18.294	0.057	0.057	0.000	0.000	0.000	0.000
353	A	391	GLY	0	0.044	-0.008	20.244	0.001	0.001	0.000	0.000	0.000	0.000
354	A	392	ILE	0	-0.040	-0.007	22.327	0.002	0.002	0.000	0.000	0.000	0.000
355	A	393	GLY	0	0.049	0.024	23.350	-0.015	-0.015	0.000	0.000	0.000	0.000
356	A	394	GLY	0	0.038	0.014	25.092	0.001	0.001	0.000	0.000	0.000	0.000
357	A	395	PRO	0	-0.092	-0.049	28.189	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	396	HIS	0	-0.026	0.008	26.196	-0.011	-0.011	0.000	0.000	0.000	0.000
359	A	397	ILE	0	-0.002	0.004	23.218	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	398	GLY	0	0.005	0.015	26.506	0.005	0.005	0.000	0.000	0.000	0.000
361	A	399	TYR	0	-0.032	-0.039	26.605	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	400	ASP	-1	-0.837	-0.907	23.990	-0.026	-0.026	0.000	0.000	0.000	0.000
363	A	401	MET	0	0.002	0.032	19.802	0.008	0.008	0.000	0.000	0.000	0.000
364	A	402	ILE	0	-0.003	0.017	18.290	0.001	0.001	0.000	0.000	0.000	0.000
365	A	403	TRP	0	0.066	0.020	19.285	-0.033	-0.033	0.000	0.000	0.000	0.000
366	A	404	PRO	0	0.021	0.018	15.441	0.035	0.035	0.000	0.000	0.000	0.000
367	A	405	MET	0	-0.010	0.056	17.548	0.021	0.021	0.000	0.000	0.000	0.000
368	A	406	SER	0	-0.003	-0.007	20.256	0.025	0.025	0.000	0.000	0.000	0.000
369	A	407	ILE	0	0.022	0.013	16.372	0.017	0.017	0.000	0.000	0.000	0.000
370	A	408	MET	0	-0.035	-0.006	16.810	0.023	0.023	0.000	0.000	0.000	0.000
371	A	409	MET	0	0.016	0.019	19.225	0.018	0.018	0.000	0.000	0.000	0.000
372	A	410	LYS	1	0.857	0.947	21.819	-0.038	-0.038	0.000	0.000	0.000	0.000
373	A	411	ALA	0	0.002	-0.012	19.328	0.012	0.012	0.000	0.000	0.000	0.000
374	A	412	PHE	0	0.014	-0.007	20.328	0.012	0.012	0.000	0.000	0.000	0.000
375	A	413	THR	0	-0.068	-0.047	23.373	0.004	0.004	0.000	0.000	0.000	0.000
376	A	414	SER	0	-0.057	-0.047	23.806	0.009	0.009	0.000	0.000	0.000	0.000
377	A	415	GLN	0	-0.036	-0.027	25.724	-0.004	-0.004	0.000	0.000	0.000	0.000
378	A	416	ASN	0	-0.007	-0.014	25.384	0.013	0.013	0.000	0.000	0.000	0.000
379	A	417	ASP	-1	-0.745	-0.864	22.244	0.079	0.079	0.000	0.000	0.000	0.000
380	A	418	ALA	0	0.016	0.011	21.081	0.021	0.021	0.000	0.000	0.000	0.000
381	A	419	GLU	-1	-0.735	-0.799	20.758	0.061	0.061	0.000	0.000	0.000	0.000
382	A	420	ILE	0	0.033	0.023	18.567	0.009	0.009	0.000	0.000	0.000	0.000
383	A	421	LYS	1	0.876	0.934	15.252	-0.359	-0.359	0.000	0.000	0.000	0.000
384	A	422	THR	0	-0.056	-0.033	15.727	0.042	0.042	0.000	0.000	0.000	0.000
385	A	423	CYS	0	-0.031	-0.014	16.074	0.010	0.010	0.000	0.000	0.000	0.000
386	A	424	ILE	0	0.017	0.011	12.241	-0.014	-0.014	0.000	0.000	0.000	0.000
387	A	425	LYS	1	0.852	0.902	10.276	-0.784	-0.784	0.000	0.000	0.000	0.000
388	A	426	MET	0	0.003	0.044	11.418	0.048	0.048	0.000	0.000	0.000	0.000
389	A	427	LEU	0	-0.028	0.010	12.331	-0.055	-0.055	0.000	0.000	0.000	0.000
390	A	428	MET	0	-0.041	-0.013	6.933	-0.183	-0.183	0.000	0.000	0.000	0.000
391	A	429	ASP	-1	-0.861	-0.909	7.314	0.842	0.842	0.000	0.000	0.000	0.000
392	A	430	THR	0	-0.043	-0.045	9.551	-0.106	-0.106	0.000	0.000	0.000	0.000
393	A	431	ASP	-1	-0.696	-0.823	5.908	-1.854	-1.854	0.000	0.000	0.000	0.000
394	A	432	ALA	0	-0.048	-0.017	9.064	-0.250	-0.250	0.000	0.000	0.000	0.000
395	A	433	GLY	0	-0.018	-0.013	4.824	0.049	0.049	0.000	0.000	0.000	0.000
396	A	434	THR	0	-0.052	-0.028	5.535	-0.842	-0.842	0.000	0.000	0.000	0.000
397	A	435	GLY	0	0.020	-0.005	5.470	-0.358	-0.358	0.000	0.000	0.000	0.000
398	A	436	PHE	0	-0.035	-0.024	6.146	0.289	0.289	0.000	0.000	0.000	0.000
399	A	437	MET	0	-0.035	-0.009	9.914	0.138	0.138	0.000	0.000	0.000	0.000
400	A	438	HIS	1	0.839	0.920	11.232	0.686	0.686	0.000	0.000	0.000	0.000
401	A	439	GLU	-1	-0.792	-0.867	15.426	-0.185	-0.185	0.000	0.000	0.000	0.000
402	A	440	SER	0	-0.039	-0.027	18.530	0.043	0.043	0.000	0.000	0.000	0.000
403	A	441	PHE	0	0.023	0.000	15.530	-0.039	-0.039	0.000	0.000	0.000	0.000
404	A	442	ASN	0	0.056	0.025	17.532	0.050	0.050	0.000	0.000	0.000	0.000
405	A	443	LYS	1	0.822	0.912	18.094	0.010	0.010	0.000	0.000	0.000	0.000
406	A	444	ASN	0	-0.009	-0.016	19.544	0.039	0.039	0.000	0.000	0.000	0.000
407	A	445	ASP	-1	-0.826	-0.905	15.478	-0.068	-0.068	0.000	0.000	0.000	0.000
408	A	446	PRO	0	0.049	0.031	12.204	-0.031	-0.031	0.000	0.000	0.000	0.000
409	A	447	LYS	1	0.818	0.888	12.236	0.009	0.009	0.000	0.000	0.000	0.000
410	A	448	ASN	0	-0.046	-0.006	14.165	-0.041	-0.041	0.000	0.000	0.000	0.000
411	A	449	PHE	0	-0.009	-0.022	12.989	-0.007	-0.007	0.000	0.000	0.000	0.000
412	A	450	THR	0	-0.008	-0.031	17.193	-0.005	-0.005	0.000	0.000	0.000	0.000
413	A	451	ARG	1	0.875	0.913	18.019	0.271	0.271	0.000	0.000	0.000	0.000
414	A	452	ALA	0	-0.006	-0.002	14.036	-0.027	-0.027	0.000	0.000	0.000	0.000
415	A	453	TRP	0	-0.018	0.012	14.048	-0.099	-0.099	0.000	0.000	0.000	0.000
416	A	454	PHE	0	0.053	0.014	16.134	0.067	0.067	0.000	0.000	0.000	0.000
417	A	455	ALA	0	0.049	0.030	17.373	-0.012	-0.012	0.000	0.000	0.000	0.000
418	A	456	TRP	0	0.034	0.009	18.423	-0.003	-0.003	0.000	0.000	0.000	0.000
419	A	457	GLN	0	0.020	-0.020	16.954	0.023	0.023	0.000	0.000	0.000	0.000
420	A	458	ASN	0	-0.001	-0.009	13.231	-0.023	-0.023	0.000	0.000	0.000	0.000
421	A	459	THR	0	0.000	-0.001	15.262	-0.014	-0.014	0.000	0.000	0.000	0.000
422	A	460	LEU	0	0.025	0.016	18.068	0.027	0.027	0.000	0.000	0.000	0.000
423	A	461	PHE	0	0.053	0.002	10.510	0.034	0.034	0.000	0.000	0.000	0.000
424	A	462	GLY	0	-0.004	-0.007	14.863	0.038	0.038	0.000	0.000	0.000	0.000
425	A	463	GLU	-1	-0.813	-0.898	15.662	-0.131	-0.131	0.000	0.000	0.000	0.000
426	A	464	LEU	0	-0.053	-0.021	16.701	0.032	0.032	0.000	0.000	0.000	0.000
427	A	465	ILE	0	0.006	-0.003	13.095	0.039	0.039	0.000	0.000	0.000	0.000
428	A	466	LEU	0	0.032	0.022	16.525	0.022	0.022	0.000	0.000	0.000	0.000
429	A	467	LYS	1	0.877	0.961	18.662	0.053	0.053	0.000	0.000	0.000	0.000
430	A	468	LEU	0	-0.003	-0.012	17.342	0.019	0.019	0.000	0.000	0.000	0.000
431	A	469	VAL	0	-0.002	-0.002	16.541	0.017	0.017	0.000	0.000	0.000	0.000
432	A	470	ASN	0	-0.030	-0.019	19.831	0.005	0.005	0.000	0.000	0.000	0.000
433	A	471	GLU	-1	-0.932	-0.964	22.947	-0.022	-0.022	0.000	0.000	0.000	0.000
434	A	472	GLY	0	-0.037	-0.013	23.098	0.012	0.012	0.000	0.000	0.000	0.000
435	A	473	LYS	1	0.833	0.907	20.534	-0.029	-0.029	0.000	0.000	0.000	0.000
436	A	474	VAL	0	0.049	0.012	17.329	0.029	0.029	0.000	0.000	0.000	0.000
437	A	475	ASP	-1	-0.864	-0.930	16.423	0.140	0.140	0.000	0.000	0.000	0.000
438	A	476	LEU	0	-0.074	-0.021	17.284	0.045	0.045	0.000	0.000	0.000	0.000
439	A	477	LEU	0	0.019	0.020	13.484	0.063	0.063	0.000	0.000	0.000	0.000
440	A	478	ASN	0	0.021	0.005	12.591	0.170	0.170	0.000	0.000	0.000	0.000
441	A	479	SER	0	-0.043	-0.017	13.414	0.039	0.039	0.000	0.000	0.000	0.000
442	A	480	ILE	0	-0.081	-0.038	9.905	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	481	GLN	0	0.040	0.022	8.394	0.116	0.116	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:39:TYR)