FMO DATABASE

FMODB ID: LZ819

Calculation Name: 2HZ7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HZ7

Chain ID: A

ChEMBL ID:

UniProt ID: P56926

Base Structure: X-ray

Registration Date: 2023-09-20

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	562
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11479160.318782
FMO2-HF: Nuclear repulsion	11256394.437698
FMO2-HF: Total energy	-222765.881084
FMO2-MP2: Total energy	-223426.214862

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:43:ALA)

Summations of interaction energy for fragment #1(A:43:ALA)

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.
-1.838	-0.615	-0.009	-0.609	-0.605	0.003

Interaction energy analysis for fragmet #1(A:43:ALA)

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 : -0.022

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	45	PRO	0	-0.006	0.002	3.839	-1.910	-0.687	-0.009	-0.609	-0.605	0.003
4	A	46	LEU	0	0.007	0.004	6.378	0.425	0.425	0.000	0.000	0.000	0.000
5	A	47	VAL	0	-0.023	-0.014	7.655	0.284	0.284	0.000	0.000	0.000	0.000
6	A	48	ALA	0	-0.001	0.005	10.988	-0.045	-0.045	0.000	0.000	0.000	0.000
7	A	49	PRO	0	0.042	0.009	11.674	0.044	0.044	0.000	0.000	0.000	0.000
8	A	50	ASN	0	0.040	0.045	14.701	0.093	0.093	0.000	0.000	0.000	0.000
9	A	51	PHE	0	-0.021	-0.045	17.950	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	52	ILE	0	0.048	0.017	19.238	0.010	0.010	0.000	0.000	0.000	0.000
11	A	53	THR	0	0.022	0.010	14.420	0.002	0.002	0.000	0.000	0.000	0.000
12	A	54	GLU	-1	-0.925	-0.971	17.023	-0.322	-0.322	0.000	0.000	0.000	0.000
13	A	55	ILE	0	-0.108	-0.050	19.238	0.017	0.017	0.000	0.000	0.000	0.000
14	A	56	ILE	0	0.031	0.019	17.347	0.012	0.012	0.000	0.000	0.000	0.000
15	A	57	GLU	-1	-0.855	-0.904	14.106	-0.537	-0.537	0.000	0.000	0.000	0.000
16	A	58	ARG	1	0.912	0.961	18.319	0.220	0.220	0.000	0.000	0.000	0.000
17	A	59	ASP	-1	-0.814	-0.909	21.977	-0.195	-0.195	0.000	0.000	0.000	0.000
18	A	60	LEU	0	-0.070	-0.035	16.982	0.008	0.008	0.000	0.000	0.000	0.000
19	A	61	GLU	-1	-1.008	-0.991	20.796	-0.182	-0.182	0.000	0.000	0.000	0.000
20	A	62	ALA	0	0.010	0.009	21.954	0.015	0.015	0.000	0.000	0.000	0.000
21	A	63	GLY	0	-0.036	-0.016	23.996	0.015	0.015	0.000	0.000	0.000	0.000
22	A	64	LYS	1	0.846	0.943	25.315	0.171	0.171	0.000	0.000	0.000	0.000
23	A	65	TYR	0	0.004	-0.024	23.721	0.011	0.011	0.000	0.000	0.000	0.000
24	A	66	PRO	0	-0.034	0.005	23.494	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	67	ARG	1	0.938	0.960	18.694	0.286	0.286	0.000	0.000	0.000	0.000
26	A	68	VAL	0	0.046	0.035	18.058	0.020	0.020	0.000	0.000	0.000	0.000
27	A	69	VAL	0	-0.014	0.008	20.188	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	70	THR	0	0.012	-0.001	18.870	0.017	0.017	0.000	0.000	0.000	0.000
29	A	71	ARG	1	0.862	0.898	21.787	0.172	0.172	0.000	0.000	0.000	0.000
30	A	72	PHE	0	0.013	0.042	22.101	0.002	0.002	0.000	0.000	0.000	0.000
31	A	73	PRO	0	-0.040	-0.017	23.995	0.004	0.004	0.000	0.000	0.000	0.000
32	A	74	PRO	0	-0.010	0.005	26.266	0.009	0.009	0.000	0.000	0.000	0.000
33	A	75	ASP	-1	-0.749	-0.829	29.067	-0.072	-0.072	0.000	0.000	0.000	0.000
34	A	76	PRO	0	-0.015	0.010	32.632	0.003	0.003	0.000	0.000	0.000	0.000
35	A	77	SER	0	0.025	-0.052	33.691	0.007	0.007	0.000	0.000	0.000	0.000
36	A	78	GLY	0	-0.087	-0.060	33.996	0.007	0.007	0.000	0.000	0.000	0.000
37	A	79	TYR	0	-0.046	-0.043	31.000	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	80	ALA	0	0.052	0.040	25.998	0.000	0.000	0.000	0.000	0.000	0.000
39	A	81	HIS	0	0.023	-0.016	27.242	0.007	0.007	0.000	0.000	0.000	0.000
40	A	82	LEU	0	0.027	0.004	23.211	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	83	GLY	0	-0.057	-0.018	23.850	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	84	HIS	0	0.009	0.011	24.555	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	85	VAL	0	0.021	0.037	18.784	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	86	PHE	0	0.000	0.001	18.417	-0.020	-0.020	0.000	0.000	0.000	0.000
45	A	87	ALA	0	0.025	0.007	18.970	-0.024	-0.024	0.000	0.000	0.000	0.000
46	A	88	SER	0	0.029	0.005	20.175	-0.023	-0.023	0.000	0.000	0.000	0.000
47	A	89	LEU	0	0.015	-0.004	14.487	-0.025	-0.025	0.000	0.000	0.000	0.000
48	A	90	LEU	0	-0.024	0.010	15.403	-0.054	-0.054	0.000	0.000	0.000	0.000
49	A	91	ASP	-1	-0.807	-0.919	16.448	-0.267	-0.267	0.000	0.000	0.000	0.000
50	A	92	PHE	0	-0.019	0.000	13.023	-0.031	-0.031	0.000	0.000	0.000	0.000
51	A	93	ASN	0	0.022	-0.013	11.552	-0.066	-0.066	0.000	0.000	0.000	0.000
52	A	94	THR	0	-0.013	-0.006	12.218	-0.109	-0.109	0.000	0.000	0.000	0.000
53	A	95	ALA	0	0.003	0.014	14.487	-0.036	-0.036	0.000	0.000	0.000	0.000
54	A	96	ARG	1	0.880	0.955	9.957	0.503	0.503	0.000	0.000	0.000	0.000
55	A	97	GLN	0	-0.006	-0.003	9.497	-0.233	-0.233	0.000	0.000	0.000	0.000
56	A	98	TYR	0	-0.078	-0.062	10.840	-0.091	-0.091	0.000	0.000	0.000	0.000
57	A	99	GLY	0	-0.025	-0.003	12.901	0.064	0.064	0.000	0.000	0.000	0.000
58	A	100	GLY	0	-0.027	-0.025	14.446	0.059	0.059	0.000	0.000	0.000	0.000
59	A	101	GLN	0	-0.129	-0.085	17.548	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	102	PHE	0	-0.004	-0.007	18.065	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	103	ASN	0	0.050	0.030	20.024	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	104	LEU	0	-0.052	-0.011	23.508	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	105	ARG	1	0.804	0.866	24.872	0.143	0.143	0.000	0.000	0.000	0.000
64	A	106	MET	0	-0.046	-0.016	28.308	0.005	0.005	0.000	0.000	0.000	0.000
65	A	107	ASP	-1	-0.822	-0.927	31.235	-0.089	-0.089	0.000	0.000	0.000	0.000
66	A	108	ASP	-1	-0.789	-0.894	33.337	-0.075	-0.075	0.000	0.000	0.000	0.000
67	A	109	THR	0	0.002	0.009	36.480	0.007	0.007	0.000	0.000	0.000	0.000
68	A	110	ASN	0	0.008	0.016	38.889	0.006	0.006	0.000	0.000	0.000	0.000
69	A	111	PRO	0	0.025	0.004	40.855	0.000	0.000	0.000	0.000	0.000	0.000
70	A	112	GLU	-1	-0.925	-0.966	43.295	-0.041	-0.041	0.000	0.000	0.000	0.000
71	A	113	LEU	0	-0.120	-0.064	39.105	0.003	0.003	0.000	0.000	0.000	0.000
72	A	114	ALA	0	0.048	0.040	37.712	0.000	0.000	0.000	0.000	0.000	0.000
73	A	115	ARG	1	0.867	0.938	37.418	0.052	0.052	0.000	0.000	0.000	0.000
74	A	116	GLN	0	0.055	0.010	35.577	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	117	GLU	-1	-0.857	-0.907	35.599	-0.050	-0.050	0.000	0.000	0.000	0.000
76	A	118	TYR	0	-0.028	0.008	33.438	0.001	0.001	0.000	0.000	0.000	0.000
77	A	119	VAL	0	0.051	0.030	31.693	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	120	ASP	-1	-0.872	-0.923	30.692	-0.073	-0.073	0.000	0.000	0.000	0.000
79	A	121	SER	0	-0.104	-0.059	30.174	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	122	ILE	0	0.030	0.029	26.859	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	123	ALA	0	0.041	0.027	25.943	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	124	ASP	-1	-0.855	-0.936	25.043	-0.086	-0.086	0.000	0.000	0.000	0.000
83	A	125	ASP	-1	-0.834	-0.940	24.613	-0.078	-0.078	0.000	0.000	0.000	0.000
84	A	126	LEU	0	-0.024	-0.018	21.762	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	127	LYS	1	0.979	0.999	20.222	0.117	0.117	0.000	0.000	0.000	0.000
86	A	128	TRP	0	-0.046	-0.014	19.717	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	129	LEU	0	-0.039	-0.024	17.497	0.002	0.002	0.000	0.000	0.000	0.000
88	A	130	GLY	0	-0.012	-0.007	15.527	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	131	LEU	0	-0.072	-0.019	15.561	-0.036	-0.036	0.000	0.000	0.000	0.000
90	A	132	ASP	-1	-0.896	-0.960	16.264	-0.254	-0.254	0.000	0.000	0.000	0.000
91	A	133	TRP	0	0.012	0.002	18.234	-0.024	-0.024	0.000	0.000	0.000	0.000
92	A	134	GLY	0	-0.026	-0.007	20.778	0.007	0.007	0.000	0.000	0.000	0.000
93	A	135	GLU	-1	-0.949	-0.978	22.238	-0.117	-0.117	0.000	0.000	0.000	0.000
94	A	136	HIS	0	-0.011	0.002	22.804	0.017	0.017	0.000	0.000	0.000	0.000
95	A	137	PHE	0	-0.018	-0.013	25.442	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	138	TYR	0	0.000	-0.005	26.750	0.009	0.009	0.000	0.000	0.000	0.000
97	A	139	TYR	0	0.012	0.011	30.499	0.001	0.001	0.000	0.000	0.000	0.000
98	A	140	ALA	0	0.063	0.023	33.659	0.000	0.000	0.000	0.000	0.000	0.000
99	A	141	SER	0	-0.065	-0.071	35.139	0.002	0.002	0.000	0.000	0.000	0.000
100	A	142	ASP	-1	-0.871	-0.924	36.005	-0.081	-0.081	0.000	0.000	0.000	0.000
101	A	143	TYR	0	-0.055	-0.035	33.667	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	144	PHE	0	0.009	0.007	38.663	0.000	0.000	0.000	0.000	0.000	0.000
103	A	145	ASP	-1	-0.871	-0.945	41.761	-0.062	-0.062	0.000	0.000	0.000	0.000
104	A	146	ARG	1	0.908	0.947	36.244	0.096	0.096	0.000	0.000	0.000	0.000
105	A	147	TYR	0	-0.009	-0.025	35.633	0.002	0.002	0.000	0.000	0.000	0.000
106	A	148	TYR	0	0.038	0.026	41.730	0.003	0.003	0.000	0.000	0.000	0.000
107	A	149	ALA	0	0.033	0.014	44.134	0.002	0.002	0.000	0.000	0.000	0.000
108	A	150	TYR	0	0.041	0.021	38.795	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	151	ALA	0	0.012	0.012	43.924	0.001	0.001	0.000	0.000	0.000	0.000
110	A	152	GLU	-1	-0.936	-0.978	46.273	-0.051	-0.051	0.000	0.000	0.000	0.000
111	A	153	GLN	0	-0.066	-0.045	44.135	0.001	0.001	0.000	0.000	0.000	0.000
112	A	154	LEU	0	0.019	-0.007	43.672	0.002	0.002	0.000	0.000	0.000	0.000
113	A	155	ILE	0	-0.039	-0.014	47.644	0.002	0.002	0.000	0.000	0.000	0.000
114	A	156	ARG	1	0.911	0.942	51.052	0.053	0.053	0.000	0.000	0.000	0.000
115	A	157	GLN	0	-0.082	-0.003	45.959	0.000	0.000	0.000	0.000	0.000	0.000
116	A	158	GLY	0	-0.003	0.008	51.126	0.001	0.001	0.000	0.000	0.000	0.000
117	A	159	ASP	-1	-0.864	-0.938	47.499	-0.058	-0.058	0.000	0.000	0.000	0.000
118	A	160	ALA	0	-0.022	-0.025	48.079	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	161	TYR	0	-0.087	-0.075	50.096	0.002	0.002	0.000	0.000	0.000	0.000
120	A	162	VAL	0	0.033	0.025	52.270	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	163	GLU	-1	-0.829	-0.895	53.716	-0.036	-0.036	0.000	0.000	0.000	0.000
122	A	164	SER	0	0.023	-0.030	55.380	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	165	VAL	0	-0.069	0.003	56.642	0.001	0.001	0.000	0.000	0.000	0.000
124	A	166	SER	0	0.075	0.035	57.478	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	167	PRO	0	0.071	0.018	53.802	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	168	GLU	-1	-0.945	-0.976	54.735	-0.028	-0.028	0.000	0.000	0.000	0.000
127	A	169	GLU	-1	-0.813	-0.902	57.054	-0.029	-0.029	0.000	0.000	0.000	0.000
128	A	170	LEU	0	-0.034	-0.004	50.874	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	171	SER	0	-0.044	-0.036	52.846	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	172	ARG	1	0.859	0.920	53.787	0.028	0.028	0.000	0.000	0.000	0.000
131	A	173	LEU	0	-0.038	-0.027	56.587	0.000	0.000	0.000	0.000	0.000	0.000
132	A	174	ARG	1	0.878	0.964	46.033	0.047	0.047	0.000	0.000	0.000	0.000
133	A	175	GLY	0	0.059	0.040	52.821	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	176	ASN	0	-0.059	-0.043	51.437	0.000	0.000	0.000	0.000	0.000	0.000
135	A	177	ALA	0	0.025	0.001	48.846	0.000	0.000	0.000	0.000	0.000	0.000
136	A	178	THR	0	-0.023	-0.022	50.811	0.000	0.000	0.000	0.000	0.000	0.000
137	A	179	THR	0	-0.020	-0.005	54.300	0.002	0.002	0.000	0.000	0.000	0.000
138	A	180	PRO	0	-0.005	0.005	54.036	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	181	GLY	0	0.066	0.035	53.866	0.001	0.001	0.000	0.000	0.000	0.000
140	A	182	THR	0	-0.084	-0.044	55.124	0.001	0.001	0.000	0.000	0.000	0.000
141	A	183	PRO	0	-0.005	-0.013	56.979	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	184	SER	0	0.020	0.002	57.614	0.002	0.002	0.000	0.000	0.000	0.000
143	A	185	PRO	0	-0.022	-0.029	59.448	0.000	0.000	0.000	0.000	0.000	0.000
144	A	186	TYR	0	0.008	-0.006	58.323	0.001	0.001	0.000	0.000	0.000	0.000
145	A	187	ARG	1	0.815	0.902	51.897	0.042	0.042	0.000	0.000	0.000	0.000
146	A	188	ASP	-1	-0.942	-0.975	56.641	-0.038	-0.038	0.000	0.000	0.000	0.000
147	A	189	ARG	1	0.788	0.905	57.670	0.037	0.037	0.000	0.000	0.000	0.000
148	A	190	SER	0	0.024	0.014	58.266	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	191	VAL	0	0.035	0.019	54.888	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	192	GLU	-1	-0.903	-0.968	56.829	-0.040	-0.040	0.000	0.000	0.000	0.000
151	A	193	GLU	-1	-0.882	-0.948	58.983	-0.034	-0.034	0.000	0.000	0.000	0.000
152	A	194	ASN	0	0.040	0.008	54.466	0.000	0.000	0.000	0.000	0.000	0.000
153	A	195	LEU	0	-0.043	-0.024	52.767	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	196	ASP	-1	-0.931	-0.962	55.339	-0.037	-0.037	0.000	0.000	0.000	0.000
155	A	197	LEU	0	0.042	0.012	57.009	0.000	0.000	0.000	0.000	0.000	0.000
156	A	198	LEU	0	0.001	0.003	49.203	0.000	0.000	0.000	0.000	0.000	0.000
157	A	199	ARG	1	0.947	0.983	53.014	0.043	0.043	0.000	0.000	0.000	0.000
158	A	200	ARG	1	0.807	0.884	54.535	0.034	0.034	0.000	0.000	0.000	0.000
159	A	201	MET	0	-0.045	0.000	51.698	0.000	0.000	0.000	0.000	0.000	0.000
160	A	202	LYS	1	0.923	0.970	48.760	0.053	0.053	0.000	0.000	0.000	0.000
161	A	203	ALA	0	-0.023	-0.024	51.998	0.000	0.000	0.000	0.000	0.000	0.000
162	A	204	GLY	0	0.005	-0.013	54.632	0.001	0.001	0.000	0.000	0.000	0.000
163	A	205	GLU	-1	-0.894	-0.914	55.445	-0.032	-0.032	0.000	0.000	0.000	0.000
164	A	206	PHE	0	-0.042	-0.020	56.970	0.001	0.001	0.000	0.000	0.000	0.000
165	A	207	ALA	0	0.039	0.017	56.465	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	208	ASP	-1	-0.773	-0.893	52.550	-0.039	-0.039	0.000	0.000	0.000	0.000
167	A	209	GLY	0	-0.102	-0.055	53.093	0.001	0.001	0.000	0.000	0.000	0.000
168	A	210	GLU	-1	-0.900	-0.949	54.326	-0.032	-0.032	0.000	0.000	0.000	0.000
169	A	211	HIS	0	0.083	0.077	55.115	0.000	0.000	0.000	0.000	0.000	0.000
170	A	212	VAL	0	-0.044	-0.021	50.206	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	213	LEU	0	0.030	0.038	47.312	0.001	0.001	0.000	0.000	0.000	0.000
172	A	214	ARG	1	0.811	0.881	48.314	0.042	0.042	0.000	0.000	0.000	0.000
173	A	215	ALA	0	0.068	0.044	45.296	0.000	0.000	0.000	0.000	0.000	0.000
174	A	216	LYS	1	0.830	0.924	47.442	0.048	0.048	0.000	0.000	0.000	0.000
175	A	217	ILE	0	-0.044	-0.023	44.185	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	218	ASP	-1	-0.786	-0.892	48.241	-0.044	-0.044	0.000	0.000	0.000	0.000
177	A	219	LEU	0	-0.037	-0.012	49.456	0.000	0.000	0.000	0.000	0.000	0.000
178	A	220	THR	0	-0.056	-0.038	51.591	0.002	0.002	0.000	0.000	0.000	0.000
179	A	221	ALA	0	0.038	0.035	46.354	0.001	0.001	0.000	0.000	0.000	0.000
180	A	222	PRO	0	0.003	-0.008	45.452	0.001	0.001	0.000	0.000	0.000	0.000
181	A	223	ASN	0	0.025	0.025	40.125	0.003	0.003	0.000	0.000	0.000	0.000
182	A	224	MET	0	0.045	0.002	44.267	0.000	0.000	0.000	0.000	0.000	0.000
183	A	225	LYS	1	0.906	0.959	39.856	0.065	0.065	0.000	0.000	0.000	0.000
184	A	226	LEU	0	0.051	0.019	42.029	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	227	ARG	1	0.777	0.903	44.919	0.043	0.043	0.000	0.000	0.000	0.000
186	A	228	ASP	-1	-0.729	-0.816	48.242	-0.045	-0.045	0.000	0.000	0.000	0.000
187	A	229	PRO	0	-0.037	-0.006	43.579	0.002	0.002	0.000	0.000	0.000	0.000
188	A	230	VAL	0	-0.010	-0.012	45.904	0.000	0.000	0.000	0.000	0.000	0.000
189	A	231	LEU	0	-0.017	-0.007	42.960	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	232	TYR	0	0.060	0.024	44.129	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	233	ARG	1	0.927	0.958	45.725	0.051	0.051	0.000	0.000	0.000	0.000
192	A	234	ILE	0	0.021	0.028	48.401	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	235	VAL	0	-0.031	-0.025	47.052	0.001	0.001	0.000	0.000	0.000	0.000
194	A	236	ASN	0	-0.050	-0.030	49.791	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	237	LYS	1	0.870	0.933	48.129	0.039	0.039	0.000	0.000	0.000	0.000
196	A	238	PRO	0	0.016	0.020	48.190	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	239	HIS	0	0.004	-0.003	39.612	0.002	0.002	0.000	0.000	0.000	0.000
198	A	240	PHE	0	-0.076	-0.054	36.720	0.001	0.001	0.000	0.000	0.000	0.000
199	A	241	ARG	1	0.856	0.930	37.259	0.076	0.076	0.000	0.000	0.000	0.000
200	A	242	THR	0	0.011	0.001	41.913	0.002	0.002	0.000	0.000	0.000	0.000
201	A	243	SER	0	-0.008	-0.003	44.306	0.003	0.003	0.000	0.000	0.000	0.000
202	A	244	ASP	-1	-0.932	-0.979	47.182	-0.040	-0.040	0.000	0.000	0.000	0.000
203	A	245	GLU	-1	-0.936	-0.953	46.545	-0.051	-0.051	0.000	0.000	0.000	0.000
204	A	246	TRP	0	-0.038	-0.012	45.441	0.000	0.000	0.000	0.000	0.000	0.000
205	A	247	HIS	1	0.875	0.961	48.528	0.042	0.042	0.000	0.000	0.000	0.000
206	A	248	ILE	0	-0.030	-0.004	47.442	0.001	0.001	0.000	0.000	0.000	0.000
207	A	249	TYR	0	0.039	0.014	43.163	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	250	PRO	0	-0.045	-0.016	40.397	0.002	0.002	0.000	0.000	0.000	0.000
209	A	251	ALA	0	-0.010	-0.009	41.242	0.000	0.000	0.000	0.000	0.000	0.000
210	A	252	TYR	0	0.072	0.026	32.501	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	253	ASP	-1	-0.853	-0.940	37.170	-0.079	-0.079	0.000	0.000	0.000	0.000
212	A	254	PHE	0	-0.048	-0.018	38.586	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	255	GLU	-1	-0.833	-0.943	35.468	-0.094	-0.094	0.000	0.000	0.000	0.000
214	A	256	HIS	0	0.081	0.071	30.313	-0.012	-0.012	0.000	0.000	0.000	0.000
215	A	257	PRO	0	-0.037	-0.023	32.889	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	258	LEU	0	0.009	0.017	33.793	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	259	GLN	0	0.001	0.000	31.501	0.003	0.003	0.000	0.000	0.000	0.000
218	A	260	ASP	-1	-0.716	-0.831	28.928	-0.152	-0.152	0.000	0.000	0.000	0.000
219	A	261	ALA	0	-0.013	-0.015	30.123	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	262	ILE	0	-0.105	-0.050	32.417	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	263	GLU	-1	-0.764	-0.842	28.021	-0.148	-0.148	0.000	0.000	0.000	0.000
222	A	264	GLY	0	-0.019	0.012	28.210	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	265	VAL	0	-0.061	-0.029	25.070	-0.015	-0.015	0.000	0.000	0.000	0.000
224	A	266	THR	0	-0.006	-0.041	23.047	0.005	0.005	0.000	0.000	0.000	0.000
225	A	267	HIS	0	-0.068	-0.014	22.031	0.004	0.004	0.000	0.000	0.000	0.000
226	A	268	SER	0	-0.042	-0.026	23.513	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	269	MET	0	-0.012	0.006	18.973	0.003	0.003	0.000	0.000	0.000	0.000
228	A	270	CYS	0	-0.008	0.010	24.691	0.005	0.005	0.000	0.000	0.000	0.000
229	A	271	SER	0	0.041	0.015	26.711	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	272	LEU	0	0.006	-0.023	28.328	0.004	0.004	0.000	0.000	0.000	0.000
231	A	273	GLU	-1	-1.007	-0.997	30.672	-0.067	-0.067	0.000	0.000	0.000	0.000
232	A	274	PHE	0	0.005	0.008	31.338	0.004	0.004	0.000	0.000	0.000	0.000
233	A	275	VAL	0	-0.005	-0.002	32.300	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	276	ASP	-1	-0.920	-0.955	34.052	-0.066	-0.066	0.000	0.000	0.000	0.000
235	A	277	ASN	0	-0.082	-0.075	35.293	0.003	0.003	0.000	0.000	0.000	0.000
236	A	278	ARG	1	0.928	0.964	31.802	0.102	0.102	0.000	0.000	0.000	0.000
237	A	279	ALA	0	0.005	0.013	35.210	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	280	ILE	0	-0.020	-0.008	38.612	0.002	0.002	0.000	0.000	0.000	0.000
239	A	281	TYR	0	-0.036	-0.037	30.264	0.000	0.000	0.000	0.000	0.000	0.000
240	A	282	ASP	-1	-0.847	-0.915	34.480	-0.108	-0.108	0.000	0.000	0.000	0.000
241	A	283	TRP	0	0.017	0.002	36.886	0.001	0.001	0.000	0.000	0.000	0.000
242	A	284	LEU	0	-0.032	-0.023	38.451	0.002	0.002	0.000	0.000	0.000	0.000
243	A	285	MET	0	-0.052	-0.013	34.088	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	286	GLU	-1	-0.948	-0.970	37.392	-0.084	-0.084	0.000	0.000	0.000	0.000
245	A	287	LYS	1	0.912	0.967	39.994	0.064	0.064	0.000	0.000	0.000	0.000
246	A	288	LEU	0	-0.051	-0.027	40.042	0.003	0.003	0.000	0.000	0.000	0.000
247	A	289	ASN	0	-0.079	-0.031	40.061	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	290	PHE	0	-0.009	0.001	34.892	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	291	ASP	-1	-0.940	-0.942	34.292	-0.118	-0.118	0.000	0.000	0.000	0.000
250	A	292	PRO	0	0.026	-0.020	30.024	0.001	0.001	0.000	0.000	0.000	0.000
251	A	293	ARG	1	0.825	0.892	31.485	0.120	0.120	0.000	0.000	0.000	0.000
252	A	294	PRO	0	0.010	0.023	28.644	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	295	HIS	0	-0.012	-0.013	27.932	0.013	0.013	0.000	0.000	0.000	0.000
254	A	296	GLN	0	-0.001	0.003	27.503	-0.013	-0.013	0.000	0.000	0.000	0.000
255	A	297	TYR	0	-0.025	-0.025	24.689	0.008	0.008	0.000	0.000	0.000	0.000
256	A	298	GLU	-1	-0.781	-0.897	25.964	-0.123	-0.123	0.000	0.000	0.000	0.000
257	A	299	PHE	0	-0.042	-0.018	23.190	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	300	GLY	0	-0.072	-0.057	25.147	0.009	0.009	0.000	0.000	0.000	0.000
259	A	301	ARG	1	0.958	0.961	25.006	0.060	0.060	0.000	0.000	0.000	0.000
260	A	302	ARG	1	0.812	0.889	21.869	0.114	0.114	0.000	0.000	0.000	0.000
261	A	303	GLY	0	-0.006	0.017	25.167	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	304	LEU	0	0.021	0.014	24.278	0.003	0.003	0.000	0.000	0.000	0.000
263	A	305	GLU	-1	-0.841	-0.939	27.132	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	306	TYR	0	-0.076	-0.041	29.710	0.002	0.002	0.000	0.000	0.000	0.000
265	A	307	THR	0	-0.033	-0.023	28.878	0.001	0.001	0.000	0.000	0.000	0.000
266	A	308	ILE	0	-0.033	-0.004	31.647	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	309	THR	0	0.050	0.004	29.149	0.002	0.002	0.000	0.000	0.000	0.000
268	A	310	SER	0	0.016	0.018	32.585	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	311	LYS	1	0.922	0.929	35.800	0.054	0.054	0.000	0.000	0.000	0.000
270	A	312	ARG	1	0.966	0.975	37.089	0.042	0.042	0.000	0.000	0.000	0.000
271	A	313	LYS	1	0.878	0.941	38.572	0.031	0.031	0.000	0.000	0.000	0.000
272	A	314	LEU	0	0.035	0.024	33.554	0.003	0.003	0.000	0.000	0.000	0.000
273	A	315	ARG	1	0.962	0.987	38.124	0.031	0.031	0.000	0.000	0.000	0.000
274	A	316	GLU	-1	-0.911	-0.953	40.799	-0.020	-0.020	0.000	0.000	0.000	0.000
275	A	317	LEU	0	-0.049	-0.019	37.958	0.002	0.002	0.000	0.000	0.000	0.000
276	A	318	VAL	0	0.021	0.017	38.956	0.002	0.002	0.000	0.000	0.000	0.000
277	A	319	GLN	0	-0.066	-0.036	41.655	0.000	0.000	0.000	0.000	0.000	0.000
278	A	320	ALA	0	-0.033	-0.024	45.033	0.001	0.001	0.000	0.000	0.000	0.000
279	A	321	GLY	0	0.029	0.022	44.224	0.002	0.002	0.000	0.000	0.000	0.000
280	A	322	ARG	1	0.840	0.924	42.055	0.010	0.010	0.000	0.000	0.000	0.000
281	A	323	VAL	0	-0.033	-0.016	37.055	0.002	0.002	0.000	0.000	0.000	0.000
282	A	324	SER	0	-0.027	-0.012	37.939	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	325	GLY	0	0.066	0.023	38.461	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	326	TRP	0	0.024	-0.010	34.637	0.000	0.000	0.000	0.000	0.000	0.000
285	A	327	ASP	-1	-0.843	-0.909	32.500	-0.030	-0.030	0.000	0.000	0.000	0.000
286	A	328	ASP	-1	-0.760	-0.852	33.193	-0.007	-0.007	0.000	0.000	0.000	0.000
287	A	329	PRO	0	0.057	0.027	31.088	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	330	ARG	1	0.806	0.871	30.783	0.005	0.005	0.000	0.000	0.000	0.000
289	A	331	MET	0	-0.109	-0.046	32.523	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	332	PRO	0	0.022	0.001	28.891	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	333	THR	0	0.014	-0.006	27.868	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	334	LEU	0	0.043	0.014	23.055	0.005	0.005	0.000	0.000	0.000	0.000
293	A	335	ARG	1	0.934	0.974	26.135	0.067	0.067	0.000	0.000	0.000	0.000
294	A	336	ALA	0	0.020	0.029	28.723	0.004	0.004	0.000	0.000	0.000	0.000
295	A	337	GLN	0	0.027	0.034	24.307	0.010	0.010	0.000	0.000	0.000	0.000
296	A	338	ARG	1	0.824	0.905	24.176	0.075	0.075	0.000	0.000	0.000	0.000
297	A	339	ARG	1	0.797	0.884	25.760	0.021	0.021	0.000	0.000	0.000	0.000
298	A	340	LEU	0	-0.073	-0.030	26.727	0.006	0.006	0.000	0.000	0.000	0.000
299	A	341	GLY	0	0.047	0.020	25.864	0.008	0.008	0.000	0.000	0.000	0.000
300	A	342	VAL	0	-0.037	-0.002	20.858	0.009	0.009	0.000	0.000	0.000	0.000
301	A	343	THR	0	-0.057	-0.068	17.693	-0.015	-0.015	0.000	0.000	0.000	0.000
302	A	344	PRO	0	0.038	0.014	16.842	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	345	GLU	-1	-0.816	-0.912	12.803	-0.103	-0.103	0.000	0.000	0.000	0.000
304	A	346	ALA	0	0.031	0.026	13.883	-0.013	-0.013	0.000	0.000	0.000	0.000
305	A	347	VAL	0	-0.018	-0.009	16.360	-0.007	-0.007	0.000	0.000	0.000	0.000
306	A	348	ARG	1	0.902	0.933	11.572	0.217	0.217	0.000	0.000	0.000	0.000
307	A	349	ALA	0	0.010	0.015	12.243	-0.041	-0.041	0.000	0.000	0.000	0.000
308	A	350	PHE	0	0.004	0.006	13.199	0.014	0.014	0.000	0.000	0.000	0.000
309	A	351	ALA	0	-0.013	-0.022	15.467	0.000	0.000	0.000	0.000	0.000	0.000
310	A	352	ALA	0	-0.014	-0.006	11.144	-0.011	-0.011	0.000	0.000	0.000	0.000
311	A	353	GLN	0	-0.043	-0.019	13.227	0.007	0.007	0.000	0.000	0.000	0.000
312	A	354	ILE	0	-0.065	-0.003	14.961	0.031	0.031	0.000	0.000	0.000	0.000
313	A	355	GLY	0	0.026	0.018	17.139	-0.030	-0.030	0.000	0.000	0.000	0.000
314	A	356	VAL	0	0.068	0.030	17.369	0.017	0.017	0.000	0.000	0.000	0.000
315	A	357	SER	0	-0.010	-0.008	19.909	0.004	0.004	0.000	0.000	0.000	0.000
316	A	358	ARG	1	1.024	1.021	23.287	0.125	0.125	0.000	0.000	0.000	0.000
317	A	359	THR	0	0.021	0.021	26.366	0.007	0.007	0.000	0.000	0.000	0.000
318	A	360	ASN	0	0.028	0.029	26.794	-0.013	-0.013	0.000	0.000	0.000	0.000
319	A	361	ARG	1	0.910	0.949	24.307	0.047	0.047	0.000	0.000	0.000	0.000
320	A	362	THR	0	-0.018	0.009	27.197	-0.008	-0.008	0.000	0.000	0.000	0.000
321	A	363	VAL	0	0.010	0.003	22.093	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	364	ASP	-1	-0.802	-0.903	24.496	0.016	0.016	0.000	0.000	0.000	0.000
323	A	365	ILE	0	-0.015	-0.024	24.247	0.000	0.000	0.000	0.000	0.000	0.000
324	A	366	ALA	0	0.053	0.053	24.241	0.002	0.002	0.000	0.000	0.000	0.000
325	A	367	VAL	0	-0.010	0.000	18.669	0.010	0.010	0.000	0.000	0.000	0.000
326	A	368	TYR	0	-0.048	-0.053	19.550	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	369	GLU	-1	-0.824	-0.918	20.880	0.031	0.031	0.000	0.000	0.000	0.000
328	A	370	ASN	0	0.000	-0.016	19.575	0.006	0.006	0.000	0.000	0.000	0.000
329	A	371	ALA	0	0.043	0.047	16.699	0.019	0.019	0.000	0.000	0.000	0.000
330	A	372	VAL	0	-0.025	-0.014	17.552	0.008	0.008	0.000	0.000	0.000	0.000
331	A	373	ARG	1	0.845	0.909	20.026	-0.057	-0.057	0.000	0.000	0.000	0.000
332	A	374	ASP	-1	-0.914	-0.961	15.830	0.178	0.178	0.000	0.000	0.000	0.000
333	A	375	ASP	-1	-0.845	-0.872	15.124	0.084	0.084	0.000	0.000	0.000	0.000
334	A	376	LEU	0	-0.011	-0.014	16.573	0.006	0.006	0.000	0.000	0.000	0.000
335	A	377	ASN	0	-0.007	0.014	17.823	-0.025	-0.025	0.000	0.000	0.000	0.000
336	A	378	HIS	0	0.054	0.020	14.853	-0.013	-0.013	0.000	0.000	0.000	0.000
337	A	379	ARG	1	0.791	0.873	16.133	-0.041	-0.041	0.000	0.000	0.000	0.000
338	A	380	ALA	0	-0.032	0.002	19.677	-0.015	-0.015	0.000	0.000	0.000	0.000
339	A	381	PRO	0	-0.022	0.014	23.246	0.011	0.011	0.000	0.000	0.000	0.000
340	A	382	ARG	1	0.803	0.877	21.661	-0.143	-0.143	0.000	0.000	0.000	0.000
341	A	383	VAL	0	-0.009	0.011	28.108	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	384	MET	0	-0.084	0.010	31.641	0.001	0.001	0.000	0.000	0.000	0.000
343	A	385	ALA	0	0.042	0.011	34.958	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	386	VAL	0	-0.089	-0.026	36.879	0.003	0.003	0.000	0.000	0.000	0.000
345	A	387	LEU	0	-0.004	-0.023	36.017	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	388	ASP	-1	-0.910	-0.956	40.303	0.023	0.023	0.000	0.000	0.000	0.000
347	A	389	PRO	0	-0.037	-0.014	43.553	0.002	0.002	0.000	0.000	0.000	0.000
348	A	390	VAL	0	0.013	0.013	45.313	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	391	LYS	1	0.959	0.977	47.607	-0.022	-0.022	0.000	0.000	0.000	0.000
350	A	392	VAL	0	-0.012	-0.011	47.659	0.000	0.000	0.000	0.000	0.000	0.000
351	A	393	THR	0	-0.032	-0.044	50.008	0.000	0.000	0.000	0.000	0.000	0.000
352	A	394	LEU	0	-0.050	-0.030	47.416	0.000	0.000	0.000	0.000	0.000	0.000
353	A	395	THR	0	-0.027	-0.042	52.003	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	396	ASN	0	-0.022	-0.002	52.999	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	397	LEU	0	-0.014	0.013	48.816	0.001	0.001	0.000	0.000	0.000	0.000
356	A	398	ASP	-1	-0.930	-0.968	52.963	0.026	0.026	0.000	0.000	0.000	0.000
357	A	399	GLY	0	-0.020	-0.018	52.226	0.001	0.001	0.000	0.000	0.000	0.000
358	A	400	GLU	-1	-0.875	-0.916	45.715	0.034	0.034	0.000	0.000	0.000	0.000
359	A	401	LYS	1	0.945	0.986	42.928	-0.052	-0.052	0.000	0.000	0.000	0.000
360	A	402	THR	0	0.048	0.019	40.642	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	403	LEU	0	-0.095	-0.045	38.719	0.002	0.002	0.000	0.000	0.000	0.000
362	A	404	SER	0	0.087	0.053	35.324	0.000	0.000	0.000	0.000	0.000	0.000
363	A	405	LEU	0	-0.044	-0.026	33.377	0.005	0.005	0.000	0.000	0.000	0.000
364	A	406	PRO	0	0.038	0.021	28.351	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	407	TYR	0	0.047	0.016	26.322	0.000	0.000	0.000	0.000	0.000	0.000
366	A	408	TRP	0	-0.024	-0.017	21.367	0.006	0.006	0.000	0.000	0.000	0.000
367	A	409	PRO	0	-0.008	0.002	22.942	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	410	HIS	0	0.043	0.005	22.886	0.009	0.009	0.000	0.000	0.000	0.000
369	A	411	ASP	-1	-0.956	-0.987	20.132	0.231	0.231	0.000	0.000	0.000	0.000
370	A	412	VAL	0	0.045	0.037	18.369	0.030	0.030	0.000	0.000	0.000	0.000
371	A	413	VAL	0	-0.013	-0.004	17.860	0.023	0.023	0.000	0.000	0.000	0.000
372	A	414	ARG	1	0.879	0.933	17.621	-0.293	-0.293	0.000	0.000	0.000	0.000
373	A	415	ASP	-1	-0.957	-0.970	14.020	0.499	0.499	0.000	0.000	0.000	0.000
374	A	416	SER	0	-0.058	-0.062	13.563	0.056	0.056	0.000	0.000	0.000	0.000
375	A	417	PRO	0	-0.048	-0.025	10.599	0.030	0.030	0.000	0.000	0.000	0.000
376	A	418	ASP	-1	-0.803	-0.928	12.338	0.251	0.251	0.000	0.000	0.000	0.000
377	A	419	GLY	0	-0.032	0.001	14.819	-0.038	-0.038	0.000	0.000	0.000	0.000
378	A	420	LEU	0	-0.067	-0.009	17.474	-0.038	-0.038	0.000	0.000	0.000	0.000
379	A	421	VAL	0	-0.012	0.019	18.579	0.029	0.029	0.000	0.000	0.000	0.000
380	A	422	GLY	0	-0.017	0.005	20.426	-0.017	-0.017	0.000	0.000	0.000	0.000
381	A	423	MET	0	0.036	0.031	21.737	0.007	0.007	0.000	0.000	0.000	0.000
382	A	424	PRO	0	0.010	0.018	25.280	-0.005	-0.005	0.000	0.000	0.000	0.000
383	A	425	GLY	0	0.039	-0.001	26.264	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	426	GLY	0	-0.056	-0.012	26.487	-0.006	-0.006	0.000	0.000	0.000	0.000
385	A	427	GLY	0	0.033	0.017	22.502	-0.005	-0.005	0.000	0.000	0.000	0.000
386	A	428	ARG	1	0.841	0.909	15.783	-0.183	-0.183	0.000	0.000	0.000	0.000
387	A	429	VAL	0	-0.014	-0.009	21.212	-0.010	-0.010	0.000	0.000	0.000	0.000
388	A	430	ALA	0	0.112	0.055	22.518	0.018	0.018	0.000	0.000	0.000	0.000
389	A	431	PRO	0	0.012	-0.005	22.487	-0.011	-0.011	0.000	0.000	0.000	0.000
390	A	432	GLU	-1	-0.990	-0.993	24.899	0.112	0.112	0.000	0.000	0.000	0.000
391	A	433	GLU	-1	-0.901	-0.964	27.108	0.076	0.076	0.000	0.000	0.000	0.000
392	A	434	ALA	0	-0.045	-0.003	25.358	-0.009	-0.009	0.000	0.000	0.000	0.000
393	A	435	VAL	0	-0.037	-0.022	27.483	0.006	0.006	0.000	0.000	0.000	0.000
394	A	436	ARG	1	0.845	0.911	30.921	-0.078	-0.078	0.000	0.000	0.000	0.000
395	A	437	ASP	-1	-0.884	-0.944	33.799	0.051	0.051	0.000	0.000	0.000	0.000
396	A	438	VAL	0	-0.076	-0.039	35.813	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	439	PRO	0	-0.012	-0.002	38.609	0.001	0.001	0.000	0.000	0.000	0.000
398	A	440	LEU	0	0.003	0.000	42.409	0.000	0.000	0.000	0.000	0.000	0.000
399	A	441	THR	0	0.052	0.009	44.292	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	442	ARG	1	0.957	0.979	47.734	-0.026	-0.026	0.000	0.000	0.000	0.000
401	A	443	GLU	-1	-0.847	-0.874	50.215	0.026	0.026	0.000	0.000	0.000	0.000
402	A	444	LEU	0	-0.019	-0.008	44.660	0.001	0.001	0.000	0.000	0.000	0.000
403	A	445	TYR	0	0.016	0.015	44.159	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	446	ILE	0	0.031	0.005	42.862	0.003	0.003	0.000	0.000	0.000	0.000
405	A	447	GLU	-1	-0.662	-0.827	39.251	0.036	0.036	0.000	0.000	0.000	0.000
406	A	448	ARG	1	0.909	0.958	42.729	-0.024	-0.024	0.000	0.000	0.000	0.000
407	A	449	ASP	-1	-0.930	-0.958	41.200	0.041	0.041	0.000	0.000	0.000	0.000
408	A	450	ASP	-1	-0.785	-0.872	40.462	0.054	0.054	0.000	0.000	0.000	0.000
409	A	451	PHE	0	-0.016	-0.020	43.692	0.001	0.001	0.000	0.000	0.000	0.000
410	A	452	SER	0	-0.018	-0.015	47.478	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	453	PRO	0	0.030	-0.002	49.503	0.001	0.001	0.000	0.000	0.000	0.000
412	A	454	ALA	0	0.003	0.012	52.372	0.000	0.000	0.000	0.000	0.000	0.000
413	A	455	PRO	0	-0.036	-0.003	49.222	0.000	0.000	0.000	0.000	0.000	0.000
414	A	456	PRO	0	0.037	0.028	46.322	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	457	LYS	1	1.006	0.974	48.156	-0.044	-0.044	0.000	0.000	0.000	0.000
416	A	458	GLY	0	-0.039	-0.023	45.000	0.001	0.001	0.000	0.000	0.000	0.000
417	A	459	PHE	0	-0.012	0.005	43.771	0.004	0.004	0.000	0.000	0.000	0.000
418	A	460	LYS	1	0.920	0.943	39.931	-0.067	-0.067	0.000	0.000	0.000	0.000
419	A	461	ARG	1	0.827	0.912	40.400	-0.048	-0.048	0.000	0.000	0.000	0.000
420	A	462	LEU	0	0.016	0.032	43.974	0.000	0.000	0.000	0.000	0.000	0.000
421	A	463	THR	0	0.020	0.011	47.125	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	464	PRO	0	0.045	0.024	50.540	0.001	0.001	0.000	0.000	0.000	0.000
423	A	465	GLY	0	0.002	0.024	54.152	0.000	0.000	0.000	0.000	0.000	0.000
424	A	466	GLY	0	-0.038	-0.007	51.001	0.001	0.001	0.000	0.000	0.000	0.000
425	A	467	THR	0	-0.057	-0.066	48.110	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	468	VAL	0	-0.004	-0.003	42.655	0.001	0.001	0.000	0.000	0.000	0.000
427	A	469	ARG	1	0.950	0.974	39.315	-0.069	-0.069	0.000	0.000	0.000	0.000
428	A	470	LEU	0	0.052	0.029	41.186	0.001	0.001	0.000	0.000	0.000	0.000
429	A	471	ARG	1	0.922	0.943	31.069	-0.087	-0.087	0.000	0.000	0.000	0.000
430	A	472	GLY	0	-0.010	-0.003	37.182	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	473	ALA	0	0.021	0.012	37.825	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	474	GLY	0	0.015	0.023	41.595	-0.002	-0.002	0.000	0.000	0.000	0.000
433	A	475	ILE	0	-0.070	-0.034	43.682	0.001	0.001	0.000	0.000	0.000	0.000
434	A	476	ILE	0	0.048	0.043	45.899	-0.002	-0.002	0.000	0.000	0.000	0.000
435	A	477	ARG	1	0.868	0.922	48.498	-0.034	-0.034	0.000	0.000	0.000	0.000
436	A	478	ALA	0	0.006	0.009	51.272	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	479	ASP	-1	-0.828	-0.896	52.718	0.033	0.033	0.000	0.000	0.000	0.000
438	A	480	ASP	-1	-0.909	-0.961	55.839	0.023	0.023	0.000	0.000	0.000	0.000
439	A	481	PHE	0	-0.049	-0.035	54.609	0.002	0.002	0.000	0.000	0.000	0.000
440	A	482	GLY	0	0.020	0.039	56.521	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	483	THR	0	-0.046	-0.033	56.459	0.001	0.001	0.000	0.000	0.000	0.000
442	A	484	ASP	-1	-0.813	-0.887	56.218	0.018	0.018	0.000	0.000	0.000	0.000
443	A	485	GLU	-1	-0.897	-0.973	59.221	0.015	0.015	0.000	0.000	0.000	0.000
444	A	486	ALA	0	-0.083	-0.026	56.659	0.000	0.000	0.000	0.000	0.000	0.000
445	A	487	GLY	0	-0.017	-0.006	56.811	0.000	0.000	0.000	0.000	0.000	0.000
446	A	488	GLN	0	-0.058	-0.034	50.056	0.002	0.002	0.000	0.000	0.000	0.000
447	A	489	VAL	0	-0.031	-0.024	50.771	0.000	0.000	0.000	0.000	0.000	0.000
448	A	490	THR	0	0.025	0.007	52.546	0.000	0.000	0.000	0.000	0.000	0.000
449	A	491	HIS	0	-0.052	-0.026	52.910	0.000	0.000	0.000	0.000	0.000	0.000
450	A	492	ILE	0	0.023	0.016	49.358	0.000	0.000	0.000	0.000	0.000	0.000
451	A	493	ARG	1	0.933	0.972	53.187	-0.024	-0.024	0.000	0.000	0.000	0.000
452	A	494	ALA	0	0.025	0.009	50.953	0.001	0.001	0.000	0.000	0.000	0.000
453	A	495	THR	0	-0.017	-0.030	52.788	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	496	LEU	0	-0.027	-0.010	46.488	0.002	0.002	0.000	0.000	0.000	0.000
455	A	497	LEU	0	-0.033	-0.032	49.504	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	498	GLY	0	0.034	0.010	49.455	0.001	0.001	0.000	0.000	0.000	0.000
457	A	499	GLU	-1	-0.955	-0.990	47.916	0.053	0.053	0.000	0.000	0.000	0.000
458	A	500	ASP	-1	-0.902	-0.942	48.204	0.049	0.049	0.000	0.000	0.000	0.000
459	A	501	ALA	0	-0.089	-0.023	48.640	0.001	0.001	0.000	0.000	0.000	0.000
460	A	502	LYS	1	0.978	0.976	46.375	-0.050	-0.050	0.000	0.000	0.000	0.000
461	A	503	ALA	0	0.020	0.017	43.912	-0.003	-0.003	0.000	0.000	0.000	0.000
462	A	504	ALA	0	-0.026	-0.007	43.164	0.003	0.003	0.000	0.000	0.000	0.000
463	A	505	GLY	0	0.015	0.004	40.129	0.003	0.003	0.000	0.000	0.000	0.000
464	A	506	VAL	0	-0.063	-0.032	36.914	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	507	ILE	0	-0.015	0.011	38.081	0.002	0.002	0.000	0.000	0.000	0.000
466	A	508	HIS	0	0.049	-0.010	35.860	0.006	0.006	0.000	0.000	0.000	0.000
467	A	509	TRP	0	-0.082	-0.049	37.882	-0.004	-0.004	0.000	0.000	0.000	0.000
468	A	510	VAL	0	0.053	0.023	38.943	0.002	0.002	0.000	0.000	0.000	0.000
469	A	511	SER	0	0.005	0.011	41.442	-0.002	-0.002	0.000	0.000	0.000	0.000
470	A	512	ALA	0	-0.018	-0.038	44.355	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	513	GLU	-1	-0.973	-0.991	46.929	0.026	0.026	0.000	0.000	0.000	0.000
472	A	514	ARG	1	0.841	0.889	43.754	-0.029	-0.029	0.000	0.000	0.000	0.000
473	A	515	ALA	0	-0.043	-0.003	41.692	0.000	0.000	0.000	0.000	0.000	0.000
474	A	516	LEU	0	0.020	0.015	38.888	-0.002	-0.002	0.000	0.000	0.000	0.000
475	A	517	PRO	0	0.011	0.000	41.348	0.002	0.002	0.000	0.000	0.000	0.000
476	A	518	ALA	0	0.017	0.003	38.776	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	519	GLU	-1	-0.849	-0.916	39.989	0.006	0.006	0.000	0.000	0.000	0.000
478	A	520	PHE	0	-0.012	0.006	35.715	0.000	0.000	0.000	0.000	0.000	0.000
479	A	521	ARG	1	0.777	0.892	35.813	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	522	LEU	0	-0.034	-0.029	34.760	0.002	0.002	0.000	0.000	0.000	0.000
481	A	523	TYR	0	0.063	0.014	32.595	-0.003	-0.003	0.000	0.000	0.000	0.000
482	A	524	ASP	-1	-0.851	-0.918	33.365	0.024	0.024	0.000	0.000	0.000	0.000
483	A	525	ARG	1	0.799	0.885	28.469	-0.024	-0.024	0.000	0.000	0.000	0.000
484	A	526	LEU	0	0.028	0.019	33.233	0.001	0.001	0.000	0.000	0.000	0.000
485	A	527	PHE	0	-0.033	-0.025	34.748	0.000	0.000	0.000	0.000	0.000	0.000
486	A	528	ARG	1	1.013	1.002	35.095	-0.002	-0.002	0.000	0.000	0.000	0.000
487	A	529	VAL	0	-0.060	-0.022	36.554	0.003	0.003	0.000	0.000	0.000	0.000
488	A	530	PRO	0	0.086	0.030	32.562	-0.003	-0.003	0.000	0.000	0.000	0.000
489	A	531	HIS	0	0.084	0.044	33.148	-0.007	-0.007	0.000	0.000	0.000	0.000
490	A	532	PRO	0	-0.026	0.004	34.830	0.001	0.001	0.000	0.000	0.000	0.000
491	A	533	GLU	-1	-0.916	-0.984	35.582	-0.036	-0.036	0.000	0.000	0.000	0.000
492	A	534	GLY	0	-0.028	0.000	38.369	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	535	GLU	-1	-0.953	-0.990	36.311	-0.015	-0.015	0.000	0.000	0.000	0.000
494	A	536	ASN	0	-0.034	-0.002	36.494	-0.005	-0.005	0.000	0.000	0.000	0.000
495	A	565	GLY	0	0.057	0.019	46.166	-0.001	-0.001	0.000	0.000	0.000	0.000
496	A	566	PHE	0	0.039	0.000	40.169	0.002	0.002	0.000	0.000	0.000	0.000
497	A	567	MET	0	0.018	0.008	41.674	0.002	0.002	0.000	0.000	0.000	0.000
498	A	568	ARG	1	0.909	0.980	43.619	0.009	0.009	0.000	0.000	0.000	0.000
499	A	569	TYR	0	-0.039	-0.046	39.714	0.003	0.003	0.000	0.000	0.000	0.000
500	A	570	LEU	0	-0.013	0.017	39.190	0.001	0.001	0.000	0.000	0.000	0.000
501	A	571	THR	0	-0.006	-0.019	36.506	0.001	0.001	0.000	0.000	0.000	0.000
502	A	572	PRO	0	-0.061	-0.019	39.656	-0.002	-0.002	0.000	0.000	0.000	0.000
503	A	573	ASP	-1	-0.867	-0.944	41.026	0.012	0.012	0.000	0.000	0.000	0.000
504	A	574	SER	0	-0.030	0.010	37.053	0.001	0.001	0.000	0.000	0.000	0.000
505	A	575	LEU	0	0.007	0.004	36.966	0.000	0.000	0.000	0.000	0.000	0.000
506	A	576	ARG	1	0.957	0.991	37.952	-0.023	-0.023	0.000	0.000	0.000	0.000
507	A	577	VAL	0	0.008	0.004	39.406	0.001	0.001	0.000	0.000	0.000	0.000
508	A	578	LEU	0	-0.018	-0.002	39.821	0.000	0.000	0.000	0.000	0.000	0.000
509	A	579	ARG	1	0.923	0.963	41.506	-0.011	-0.011	0.000	0.000	0.000	0.000
510	A	580	GLY	0	0.044	0.009	41.997	0.001	0.001	0.000	0.000	0.000	0.000
511	A	581	TYR	0	-0.030	-0.006	41.260	-0.003	-0.003	0.000	0.000	0.000	0.000
512	A	582	VAL	0	0.033	0.024	35.151	0.003	0.003	0.000	0.000	0.000	0.000
513	A	583	GLU	-1	-0.745	-0.861	34.825	0.055	0.055	0.000	0.000	0.000	0.000
514	A	584	PRO	0	0.030	-0.005	37.374	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	585	SER	0	-0.049	-0.029	34.392	-0.003	-0.003	0.000	0.000	0.000	0.000
516	A	586	VAL	0	0.036	0.017	32.726	-0.001	-0.001	0.000	0.000	0.000	0.000
517	A	587	ALA	0	-0.053	-0.035	34.380	-0.003	-0.003	0.000	0.000	0.000	0.000
518	A	588	GLY	0	-0.021	0.003	35.151	-0.003	-0.003	0.000	0.000	0.000	0.000
519	A	589	ASP	-1	-0.818	-0.878	29.991	0.040	0.040	0.000	0.000	0.000	0.000
520	A	590	PRO	0	0.036	0.040	27.576	-0.004	-0.004	0.000	0.000	0.000	0.000
521	A	591	ALA	0	0.045	0.039	29.671	0.004	0.004	0.000	0.000	0.000	0.000
522	A	592	ASP	-1	-0.957	-0.965	24.724	-0.001	-0.001	0.000	0.000	0.000	0.000
523	A	593	THR	0	-0.014	-0.048	25.406	0.005	0.005	0.000	0.000	0.000	0.000
524	A	594	ARG	1	0.850	0.917	22.284	-0.008	-0.008	0.000	0.000	0.000	0.000
525	A	595	TYR	0	0.003	-0.041	25.421	0.007	0.007	0.000	0.000	0.000	0.000
526	A	596	GLN	0	-0.025	-0.004	25.157	-0.003	-0.003	0.000	0.000	0.000	0.000
527	A	597	PHE	0	-0.021	-0.009	27.501	0.002	0.002	0.000	0.000	0.000	0.000
528	A	598	GLU	-1	-0.821	-0.946	30.511	0.083	0.083	0.000	0.000	0.000	0.000
529	A	599	ARG	1	0.685	0.795	31.167	-0.066	-0.066	0.000	0.000	0.000	0.000
530	A	600	GLN	0	0.007	0.011	32.081	-0.003	-0.003	0.000	0.000	0.000	0.000
531	A	601	GLY	0	-0.060	-0.062	29.106	-0.003	-0.003	0.000	0.000	0.000	0.000
532	A	602	TYR	0	0.023	0.013	22.935	0.006	0.006	0.000	0.000	0.000	0.000
533	A	603	PHE	0	-0.003	-0.006	27.437	-0.008	-0.008	0.000	0.000	0.000	0.000
534	A	604	TRP	0	0.017	0.016	25.863	0.005	0.005	0.000	0.000	0.000	0.000
535	A	605	ARG	1	0.924	0.973	29.616	-0.020	-0.020	0.000	0.000	0.000	0.000
536	A	606	ASP	-1	-0.777	-0.874	31.153	-0.011	-0.011	0.000	0.000	0.000	0.000
537	A	607	PRO	0	0.015	-0.003	29.415	0.000	0.000	0.000	0.000	0.000	0.000
538	A	608	VAL	0	0.014	0.005	32.064	-0.002	-0.002	0.000	0.000	0.000	0.000
539	A	609	GLU	-1	-0.858	-0.959	34.856	-0.007	-0.007	0.000	0.000	0.000	0.000
540	A	610	LEU	0	-0.013	0.002	32.538	0.002	0.002	0.000	0.000	0.000	0.000
541	A	611	GLU	-1	-0.929	-0.957	34.640	-0.023	-0.023	0.000	0.000	0.000	0.000
542	A	612	ARG	1	0.830	0.938	37.402	0.010	0.010	0.000	0.000	0.000	0.000
543	A	613	VAL	0	0.022	0.029	40.776	0.000	0.000	0.000	0.000	0.000	0.000
544	A	614	ASP	-1	-0.861	-0.955	43.642	-0.004	-0.004	0.000	0.000	0.000	0.000
545	A	615	SER	0	-0.118	-0.075	44.447	0.000	0.000	0.000	0.000	0.000	0.000
546	A	616	ARG	1	0.741	0.859	39.829	0.002	0.002	0.000	0.000	0.000	0.000
547	A	617	GLU	-1	-0.809	-0.869	39.724	0.001	0.001	0.000	0.000	0.000	0.000
548	A	618	ASP	-1	-1.025	-0.987	41.395	0.006	0.006	0.000	0.000	0.000	0.000
549	A	619	ALA	0	-0.052	-0.038	43.000	0.002	0.002	0.000	0.000	0.000	0.000
550	A	620	LEU	0	0.064	0.032	36.782	-0.001	-0.001	0.000	0.000	0.000	0.000
551	A	621	VAL	0	0.009	0.001	36.507	0.002	0.002	0.000	0.000	0.000	0.000
552	A	622	PHE	0	0.008	0.011	32.485	-0.001	-0.001	0.000	0.000	0.000	0.000
553	A	623	GLY	0	-0.008	-0.003	32.568	-0.001	-0.001	0.000	0.000	0.000	0.000
554	A	624	ARG	1	0.867	0.922	30.496	-0.027	-0.027	0.000	0.000	0.000	0.000
555	A	625	ILE	0	-0.009	-0.006	24.573	-0.003	-0.003	0.000	0.000	0.000	0.000
556	A	626	ILE	0	-0.006	-0.012	24.196	-0.003	-0.003	0.000	0.000	0.000	0.000
557	A	627	THR	0	0.004	0.012	27.621	0.005	0.005	0.000	0.000	0.000	0.000
558	A	628	LEU	0	0.029	0.036	26.712	0.004	0.004	0.000	0.000	0.000	0.000
559	A	629	LYS	1	0.919	0.956	26.016	-0.079	-0.079	0.000	0.000	0.000	0.000
560	A	630	ASP	-1	-0.842	-0.898	26.740	0.040	0.040	0.000	0.000	0.000	0.000
561	A	631	THR	0	-0.067	-0.041	28.414	0.003	0.003	0.000	0.000	0.000	0.000
562	A	632	TRP	0	-0.050	-0.016	31.146	-0.006	-0.006	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:43:ALA)