FMO DATABASE

FMODB ID: 539QZ

Calculation Name: 4XZ8-A-Xray323

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XZ8

Chain ID: A

ChEMBL ID:

UniProt ID: J3S7E7

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	476
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-9009294.608053
FMO2-HF: Nuclear repulsion	8823615.72193
FMO2-HF: Total energy	-185678.886124
FMO2-MP2: Total energy	-186217.183419

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:1:MET )

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

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.
-2.437	4.241	1.994	-3.23	-5.444	0.005

Interaction energy analysis for fragmet #1(A:1:MET )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : 0.002

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	3	ASN	0	-0.039	-0.029	3.638	-0.566	1.974	-0.008	-1.304	-1.229	0.004
4	A	4	LEU	0	0.027	0.018	5.450	0.200	0.200	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.029	0.010	7.832	0.239	0.239	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.924	-0.960	10.822	-0.780	-0.780	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.018	-0.006	12.925	0.100	0.100	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.005	0.009	16.706	-0.032	-0.032	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.059	0.028	20.120	0.030	0.030	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.969	0.983	21.777	0.077	0.077	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.805	-0.907	23.583	-0.117	-0.117	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.009	0.007	20.632	0.014	0.014	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.035	-0.008	18.312	0.012	0.012	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.948	-0.979	19.449	0.000	0.000	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.895	0.928	20.751	0.124	0.124	0.000	0.000	0.000	0.000
16	A	16	TRP	0	0.025	0.010	11.384	0.033	0.033	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.023	-0.025	16.671	0.043	0.043	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.930	0.964	18.631	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.026	-0.002	16.677	0.021	0.021	0.000	0.000	0.000	0.000
20	A	20	THR	0	0.016	0.020	12.913	0.053	0.053	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.063	-0.047	14.974	0.061	0.061	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.010	0.030	17.604	-0.032	-0.032	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.921	-0.960	20.683	0.201	0.201	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.077	-0.038	20.975	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.004	0.000	23.548	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.042	-0.019	21.216	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.023	0.007	25.198	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.041	0.024	28.171	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.018	0.000	30.646	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.014	0.001	30.688	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.024	-0.016	27.183	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.067	-0.040	30.127	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.043	-0.055	26.688	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.002	0.006	25.607	0.010	0.010	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.008	-0.008	23.463	0.001	0.001	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.060	0.029	19.194	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	MET	0	-0.047	-0.012	23.888	0.010	0.010	0.000	0.000	0.000	0.000
38	A	38	THR	0	0.009	-0.003	26.822	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.019	-0.021	29.530	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.016	-0.011	30.193	0.004	0.004	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.016	0.023	28.588	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.847	-0.929	31.259	0.085	0.085	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.005	-0.011	30.265	0.009	0.009	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.025	-0.015	33.949	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	45	HIS	0	0.001	0.029	31.579	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.033	-0.019	29.021	0.005	0.005	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.900	-0.940	34.733	0.062	0.062	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.031	-0.036	38.040	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.004	-0.003	31.452	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.007	0.014	36.148	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.890	0.958	37.011	-0.071	-0.071	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.094	-0.035	38.456	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.070	0.051	35.696	0.004	0.004	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.875	0.939	37.045	-0.087	-0.087	0.000	0.000	0.000	0.000
55	A	55	SER	0	0.038	0.004	34.373	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.791	-0.918	34.318	0.062	0.062	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.014	-0.011	27.486	0.010	0.010	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.907	-0.958	30.551	0.146	0.146	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.841	0.932	32.398	-0.067	-0.067	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.864	-0.933	29.255	0.078	0.078	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.004	-0.005	27.872	0.004	0.004	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.014	0.015	28.517	0.009	0.009	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.020	-0.023	30.163	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.005	0.009	24.866	0.008	0.008	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.945	0.957	23.680	-0.225	-0.225	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.030	0.033	26.969	0.007	0.007	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.005	0.003	26.110	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.066	-0.026	21.566	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.883	-0.946	24.032	0.197	0.197	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.017	-0.007	26.211	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.072	-0.037	24.031	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.904	0.970	20.516	-0.261	-0.261	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.949	0.968	21.073	-0.227	-0.227	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.028	0.018	23.178	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.032	0.025	20.341	-0.020	-0.020	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.003	-0.002	22.281	0.010	0.010	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.062	0.026	17.690	-0.028	-0.028	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.034	0.017	18.490	-0.026	-0.026	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.031	0.013	19.524	-0.035	-0.035	0.000	0.000	0.000	0.000
80	A	80	CYS	0	-0.031	0.013	16.553	-0.029	-0.029	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.043	0.023	14.793	-0.058	-0.058	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.001	-0.004	15.286	-0.078	-0.078	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.024	-0.019	16.388	-0.049	-0.049	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.010	0.004	11.461	-0.054	-0.054	0.000	0.000	0.000	0.000
85	A	85	SER	0	0.038	0.028	11.533	-0.143	-0.143	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.895	0.935	8.708	1.291	1.291	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.900	-0.968	12.035	-0.625	-0.625	0.000	0.000	0.000	0.000
88	A	88	MET	0	-0.071	-0.004	15.426	0.041	0.041	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.032	0.020	10.565	0.024	0.024	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.961	0.980	13.731	0.863	0.863	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.931	0.967	14.778	0.437	0.437	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.011	-0.005	17.185	0.051	0.051	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.019	-0.035	12.301	0.042	0.042	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.018	-0.001	16.862	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	95	TRP	0	0.045	0.017	19.071	0.037	0.037	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.008	-0.019	19.425	0.044	0.044	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.869	-0.933	18.835	-0.368	-0.368	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.860	-0.919	22.242	-0.282	-0.282	0.000	0.000	0.000	0.000
99	A	99	GLN	0	-0.053	-0.013	25.185	0.041	0.041	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.041	-0.015	24.085	0.021	0.021	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.036	-0.010	24.261	0.016	0.016	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.090	-0.054	27.945	0.017	0.017	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.950	-0.972	29.961	-0.123	-0.123	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.858	-0.927	30.046	-0.138	-0.138	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.045	0.005	31.769	0.002	0.002	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.059	-0.037	32.779	0.011	0.011	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.032	0.018	24.277	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.020	0.009	28.973	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.030	0.002	31.066	0.008	0.008	0.000	0.000	0.000	0.000
110	A	110	TRP	0	-0.038	-0.043	25.545	0.010	0.010	0.000	0.000	0.000	0.000
111	A	111	HIS	0	0.103	0.110	24.105	0.005	0.005	0.000	0.000	0.000	0.000
112	A	112	GLN	0	-0.005	-0.005	27.929	0.005	0.005	0.000	0.000	0.000	0.000
113	A	113	ASN	0	-0.056	-0.029	29.975	0.014	0.014	0.000	0.000	0.000	0.000
114	A	114	TYR	0	0.015	-0.006	24.454	0.007	0.007	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.887	-0.959	27.474	-0.067	-0.067	0.000	0.000	0.000	0.000
116	A	116	GLN	0	-0.007	-0.002	30.433	0.013	0.013	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.005	0.015	30.723	0.008	0.008	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.858	0.957	26.130	0.053	0.053	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.882	0.939	30.888	0.038	0.038	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.002	0.008	34.573	0.005	0.005	0.000	0.000	0.000	0.000
121	A	121	PRO	0	0.009	-0.012	35.061	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.009	0.019	34.236	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	SER	0	0.005	-0.008	36.279	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	PHE	0	0.002	-0.006	37.662	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.835	-0.928	38.029	-0.065	-0.065	0.000	0.000	0.000	0.000
126	A	126	GLN	0	0.040	0.033	34.169	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.015	0.004	33.313	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	128	MET	0	-0.023	-0.017	33.767	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.055	0.034	33.855	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	130	TYR	0	0.009	-0.013	25.842	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.034	-0.041	29.780	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	132	MET	0	-0.069	-0.038	31.377	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	133	SER	0	0.023	0.011	27.789	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.018	0.014	26.533	-0.016	-0.016	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.043	-0.031	27.096	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	136	ASN	0	0.043	0.019	29.148	-0.016	-0.016	0.000	0.000	0.000	0.000
137	A	137	TRP	0	0.010	0.037	19.046	0.007	0.007	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.781	0.859	24.607	0.126	0.126	0.000	0.000	0.000	0.000
139	A	139	GLN	0	-0.047	-0.017	25.726	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.026	-0.013	25.117	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.021	-0.003	20.696	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.011	0.006	22.647	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	143	TYR	0	-0.042	-0.062	19.735	0.012	0.012	0.000	0.000	0.000	0.000
144	A	144	GLY	0	-0.022	-0.012	23.629	0.010	0.010	0.000	0.000	0.000	0.000
145	A	145	GLN	0	-0.046	-0.024	24.098	0.020	0.020	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.045	-0.018	22.282	0.011	0.011	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.775	-0.862	26.738	-0.045	-0.045	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.874	-0.944	25.169	-0.060	-0.060	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.012	0.014	23.447	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.005	0.003	25.754	-0.015	-0.015	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.001	-0.005	29.078	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.006	0.004	31.137	0.005	0.005	0.000	0.000	0.000	0.000
153	A	153	VAL	0	-0.019	-0.020	34.114	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.005	-0.007	37.632	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	GLN	0	-0.033	-0.012	40.067	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.006	0.015	39.124	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	ILE	0	0.022	0.018	38.153	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.027	0.055	41.986	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	GLN	0	-0.037	-0.027	45.314	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	PHE	0	0.047	0.024	38.320	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	SER	0	0.001	0.002	43.499	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.043	-0.017	41.712	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.077	0.031	42.574	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.072	0.031	45.531	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.041	-0.027	45.465	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.010	0.013	40.727	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.026	0.001	44.660	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.047	0.017	46.830	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	THR	0	0.074	0.032	42.086	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.017	0.011	41.464	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	GLN	0	0.016	-0.005	43.415	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.951	-0.979	44.335	0.027	0.027	0.000	0.000	0.000	0.000
173	A	173	MET	0	-0.011	0.009	37.172	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	ILE	0	0.005	0.009	41.843	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.939	0.977	43.615	-0.019	-0.019	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.866	-0.925	40.460	0.019	0.019	0.000	0.000	0.000	0.000
177	A	177	MET	0	-0.029	-0.006	38.734	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.020	-0.020	41.144	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	179	ALA	0	-0.037	-0.020	44.131	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.818	0.920	36.974	-0.021	-0.021	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.894	0.955	35.842	0.010	0.010	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.023	0.039	41.260	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	183	GLY	0	-0.095	-0.029	42.748	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.000	-0.009	42.489	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	PRO	0	0.010	-0.030	40.180	0.003	0.003	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.907	0.963	41.733	0.006	0.006	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.856	0.914	42.124	0.011	0.011	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.030	0.017	43.716	0.003	0.003	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.041	0.011	45.558	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.050	-0.018	48.045	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.868	-0.956	46.742	-0.013	-0.013	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.805	-0.878	43.997	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	193	HIS	0	0.037	0.006	46.022	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	VAL	0	0.044	0.028	48.465	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.949	0.960	50.732	0.007	0.007	0.000	0.000	0.000	0.000
196	A	196	CYS	0	0.014	0.028	49.677	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	CYS	0	-0.022	0.023	51.747	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.055	-0.030	54.307	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.884	-0.951	53.903	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.006	0.006	53.329	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	MET	0	-0.048	-0.008	57.179	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	ASN	0	-0.034	-0.009	59.637	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	GLY	0	-0.048	-0.025	61.064	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	ASN	0	0.001	-0.010	56.044	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.082	0.026	57.018	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	SER	0	0.030	0.023	53.696	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.002	0.002	52.454	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.025	-0.023	52.099	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	ILE	0	-0.016	0.001	50.937	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	ASN	0	-0.085	-0.048	47.075	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	PRO	0	0.064	0.054	47.458	0.002	0.002	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.007	-0.013	46.602	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	TRP	0	-0.107	-0.058	43.614	0.002	0.002	0.000	0.000	0.000	0.000
214	A	214	GLY	0	-0.032	-0.022	42.749	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.829	-0.913	43.536	-0.047	-0.047	0.000	0.000	0.000	0.000
216	A	216	ILE	0	0.006	-0.001	45.436	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.893	-0.956	47.002	-0.044	-0.044	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.885	0.962	39.507	0.040	0.040	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.924	0.954	43.571	0.052	0.052	0.000	0.000	0.000	0.000
220	A	220	ASN	0	0.027	-0.003	42.308	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.997	0.985	39.087	0.028	0.028	0.000	0.000	0.000	0.000
222	A	222	ASN	0	-0.031	-0.025	40.680	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.035	0.028	43.189	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.019	0.007	44.599	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	MET	0	-0.006	0.020	46.483	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	LEU	0	0.046	0.041	43.666	0.003	0.003	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.042	0.034	48.030	0.003	0.003	0.000	0.000	0.000	0.000
228	A	228	THR	0	-0.042	-0.021	50.773	0.001	0.001	0.000	0.000	0.000	0.000
229	A	229	THR	0	0.011	-0.015	48.702	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	GLY	0	-0.005	-0.021	51.385	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	ILE	0	0.011	0.003	52.521	0.002	0.002	0.000	0.000	0.000	0.000
232	A	232	ALA	0	0.006	0.008	54.399	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.931	0.957	51.340	0.012	0.012	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.028	-0.009	55.350	0.002	0.002	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.905	0.961	58.039	0.017	0.017	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.987	-0.981	56.564	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.055	-0.024	55.188	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	TYR	0	-0.057	-0.033	57.442	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.064	0.039	62.266	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	PRO	0	0.048	0.000	63.933	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	ALA	0	0.012	0.008	66.073	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	ALA	0	-0.015	-0.023	61.502	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	MET	0	0.021	0.008	61.032	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	VAL	0	-0.002	0.006	63.717	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	LYS	1	0.959	0.974	63.743	0.008	0.008	0.000	0.000	0.000	0.000
246	A	246	VAL	0	0.004	0.012	59.578	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	GLN	0	0.009	-0.002	62.099	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	248	GLN	0	0.015	0.024	64.481	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	ALA	0	-0.017	0.006	60.795	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	ALA	0	0.003	-0.012	61.432	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	ASP	-1	-0.895	-0.954	62.390	-0.018	-0.018	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.935	0.976	63.094	0.014	0.014	0.000	0.000	0.000	0.000
253	A	253	PHE	0	-0.059	-0.029	57.317	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.018	0.007	62.249	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.973	-0.986	63.768	-0.016	-0.016	0.000	0.000	0.000	0.000
256	A	256	TRP	0	-0.050	-0.031	57.997	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.005	-0.009	61.743	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	LYS	1	0.853	0.936	62.466	0.025	0.025	0.000	0.000	0.000	0.000
259	A	259	ALA	0	-0.003	0.006	65.383	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	GLN	0	-0.068	-0.012	59.371	0.001	0.001	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.845	-0.932	62.553	-0.022	-0.022	0.000	0.000	0.000	0.000
262	A	262	VAL	0	-0.100	-0.049	56.781	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.058	-0.027	53.429	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.812	-0.912	54.166	-0.036	-0.036	0.000	0.000	0.000	0.000
265	A	265	GLN	0	0.016	-0.004	56.184	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	SER	0	0.013	0.007	53.807	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	ARG	1	1.048	1.015	48.556	0.037	0.037	0.000	0.000	0.000	0.000
268	A	268	VAL	0	-0.023	0.012	54.415	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	GLN	0	0.018	-0.018	57.763	0.002	0.002	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.942	-0.960	49.862	-0.041	-0.041	0.000	0.000	0.000	0.000
271	A	271	ILE	0	0.000	-0.005	53.183	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	HIS	0	0.037	0.018	55.097	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	GLN	0	0.001	-0.003	57.114	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	VAL	0	-0.008	0.006	51.676	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	LEU	0	0.000	-0.002	54.981	0.001	0.001	0.000	0.000	0.000	0.000
276	A	276	LEU	0	0.022	0.008	56.785	0.001	0.001	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.941	0.981	52.384	0.037	0.037	0.000	0.000	0.000	0.000
278	A	278	SER	0	-0.039	-0.050	53.868	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	ILE	0	-0.016	-0.012	55.951	0.001	0.001	0.000	0.000	0.000	0.000
280	A	280	ALA	0	-0.020	0.006	59.380	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	GLU	-1	-0.958	-0.988	55.189	-0.029	-0.029	0.000	0.000	0.000	0.000
282	A	282	SER	0	-0.007	0.008	56.559	0.000	0.000	0.000	0.000	0.000	0.000
283	A	283	THR	0	-0.094	-0.060	57.624	0.001	0.001	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.013	-0.007	56.607	0.000	0.000	0.000	0.000	0.000	0.000
285	A	285	NME	0	0.008	0.024	53.776	0.001	0.001	0.000	0.000	0.000	0.000
286	A	291	ACE	0	0.041	0.012	47.945	0.000	0.000	0.000	0.000	0.000	0.000
287	A	292	PHE	0	-0.008	-0.025	42.519	0.000	0.000	0.000	0.000	0.000	0.000
288	A	293	LYS	1	0.966	1.013	41.343	0.057	0.057	0.000	0.000	0.000	0.000
289	A	294	ASN	0	-0.034	-0.029	37.968	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	295	GLN	0	-0.021	-0.012	35.328	0.007	0.007	0.000	0.000	0.000	0.000
291	A	296	ILE	0	0.040	0.008	35.045	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	297	ALA	0	-0.019	0.003	34.165	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	298	GLN	0	-0.067	-0.053	31.063	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	299	ILE	0	0.041	0.022	25.809	-0.008	-0.008	0.000	0.000	0.000	0.000
295	A	300	ASP	-1	-0.765	-0.848	24.902	-0.138	-0.138	0.000	0.000	0.000	0.000
296	A	301	SER	0	-0.004	-0.021	22.567	-0.011	-0.011	0.000	0.000	0.000	0.000
297	A	302	VAL	0	0.023	0.026	19.721	-0.014	-0.014	0.000	0.000	0.000	0.000
298	A	303	PHE	0	0.021	0.012	20.168	-0.027	-0.027	0.000	0.000	0.000	0.000
299	A	304	SER	0	0.013	0.001	21.723	-0.020	-0.020	0.000	0.000	0.000	0.000
300	A	305	SER	0	-0.016	-0.020	17.395	0.000	0.000	0.000	0.000	0.000	0.000
301	A	306	TYR	0	-0.020	-0.030	15.222	-0.061	-0.061	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.012	-0.042	17.818	-0.027	-0.027	0.000	0.000	0.000	0.000
303	A	308	TRP	0	-0.041	-0.040	18.390	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	309	MET	0	-0.013	0.000	12.432	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	310	TRP	0	-0.003	0.002	14.654	-0.026	-0.026	0.000	0.000	0.000	0.000
306	A	311	ARG	1	0.851	0.939	16.769	0.187	0.187	0.000	0.000	0.000	0.000
307	A	312	ALA	0	-0.076	-0.031	14.831	0.026	0.026	0.000	0.000	0.000	0.000
308	A	313	GLY	0	-0.011	-0.013	14.221	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	314	ILE	0	-0.075	-0.025	9.374	-0.098	-0.098	0.000	0.000	0.000	0.000
310	A	315	THR	0	0.041	0.022	8.893	-0.053	-0.053	0.000	0.000	0.000	0.000
311	A	316	PRO	0	0.014	-0.030	8.886	-0.205	-0.205	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.938	-0.955	5.388	-2.259	-2.259	0.000	0.000	0.000	0.000
313	A	318	SER	0	0.031	0.014	4.371	-1.537	-1.559	0.000	-0.018	0.040	0.000
314	A	319	PHE	0	-0.043	-0.016	5.593	0.160	0.160	0.000	0.000	0.000	0.000
315	A	320	PRO	0	0.030	-0.003	2.292	0.020	1.028	0.611	-0.615	-1.004	0.001
316	A	321	LEU	0	0.030	0.019	3.045	-0.403	0.912	0.207	-0.357	-1.165	0.002
317	A	322	LEU	0	-0.036	-0.004	4.944	0.467	0.536	0.000	-0.004	-0.065	0.000
318	A	323	SER	0	0.004	0.024	7.177	0.281	0.281	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.839	-0.925	5.358	2.390	2.390	0.000	0.000	0.000	0.000
320	A	325	PHE	0	0.018	0.009	7.694	0.086	0.086	0.000	0.000	0.000	0.000
321	A	326	LEU	0	-0.044	-0.032	10.391	0.000	0.000	0.000	0.000	0.000	0.000
322	A	327	PHE	0	0.031	0.006	10.313	-0.005	-0.005	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.896	-0.945	10.546	0.994	0.994	0.000	0.000	0.000	0.000
324	A	329	LEU	0	-0.059	-0.038	13.197	-0.068	-0.068	0.000	0.000	0.000	0.000
325	A	330	GLY	0	-0.004	0.007	15.429	-0.030	-0.030	0.000	0.000	0.000	0.000
326	A	331	GLN	0	-0.036	-0.016	14.711	-0.042	-0.042	0.000	0.000	0.000	0.000
327	A	332	ASN	0	-0.046	-0.035	17.668	-0.055	-0.055	0.000	0.000	0.000	0.000
328	A	333	ALA	0	0.028	0.036	20.465	-0.017	-0.017	0.000	0.000	0.000	0.000
329	A	334	ARG	1	0.852	0.910	19.713	-0.168	-0.168	0.000	0.000	0.000	0.000
330	A	335	GLY	0	0.053	0.014	22.221	-0.014	-0.014	0.000	0.000	0.000	0.000
331	A	336	SER	0	0.009	0.015	23.115	0.018	0.018	0.000	0.000	0.000	0.000
332	A	337	ALA	0	0.021	0.012	23.665	0.000	0.000	0.000	0.000	0.000	0.000
333	A	338	LYN	0	0.095	0.043	21.607	0.000	0.000	0.000	0.000	0.000	0.000
334	A	339	ILE	0	0.012	0.015	18.426	0.029	0.029	0.000	0.000	0.000	0.000
335	A	340	ILE	0	0.024	0.008	18.791	0.012	0.012	0.000	0.000	0.000	0.000
336	A	341	LYS	1	0.865	0.930	20.596	-0.199	-0.199	0.000	0.000	0.000	0.000
337	A	342	THR	0	-0.015	-0.015	14.994	0.026	0.026	0.000	0.000	0.000	0.000
338	A	343	LEU	0	0.018	0.009	14.118	0.033	0.033	0.000	0.000	0.000	0.000
339	A	344	ASP	-1	-0.847	-0.861	15.906	0.086	0.086	0.000	0.000	0.000	0.000
340	A	345	ARG	1	0.791	0.898	17.391	-0.205	-0.205	0.000	0.000	0.000	0.000
341	A	346	ILE	0	0.037	0.018	10.836	0.057	0.057	0.000	0.000	0.000	0.000
342	A	347	GLY	0	-0.028	-0.003	12.129	0.058	0.058	0.000	0.000	0.000	0.000
343	A	348	LEU	0	0.065	0.046	7.334	-0.042	-0.042	0.000	0.000	0.000	0.000
344	A	349	LYS	1	0.979	0.973	10.378	0.377	0.377	0.000	0.000	0.000	0.000
345	A	350	TRP	0	0.071	0.032	7.843	0.038	0.038	0.000	0.000	0.000	0.000
346	A	351	SER	0	-0.154	-0.120	12.706	0.021	0.021	0.000	0.000	0.000	0.000
347	A	352	LYS	1	1.073	1.012	14.173	0.036	0.036	0.000	0.000	0.000	0.000
348	A	353	PRO	0	-0.054	-0.032	15.460	0.009	0.009	0.000	0.000	0.000	0.000
349	A	354	LEU	0	0.057	0.034	14.500	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	355	VAL	0	0.011	0.007	17.708	0.007	0.007	0.000	0.000	0.000	0.000
351	A	356	ASN	0	-0.093	-0.041	20.181	-0.009	-0.009	0.000	0.000	0.000	0.000
352	A	357	LEU	0	0.041	0.025	19.211	0.000	0.000	0.000	0.000	0.000	0.000
353	A	358	PHE	0	-0.026	0.005	19.049	0.007	0.007	0.000	0.000	0.000	0.000
354	A	359	ALA	0	0.065	0.015	24.117	0.001	0.001	0.000	0.000	0.000	0.000
355	A	360	ASP	-1	-0.828	-0.859	26.059	0.027	0.027	0.000	0.000	0.000	0.000
356	A	361	SER	0	-0.020	-0.021	28.782	0.006	0.006	0.000	0.000	0.000	0.000
357	A	362	THR	0	-0.038	-0.044	30.503	0.001	0.001	0.000	0.000	0.000	0.000
358	A	363	PHE	0	-0.010	0.012	31.817	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	364	LYS	1	0.878	0.938	33.578	-0.004	-0.004	0.000	0.000	0.000	0.000
360	A	365	MET	0	-0.002	0.016	36.762	0.002	0.002	0.000	0.000	0.000	0.000
361	A	366	GLY	0	0.053	0.033	36.059	0.002	0.002	0.000	0.000	0.000	0.000
362	A	367	ARG	1	0.963	0.969	30.133	-0.018	-0.018	0.000	0.000	0.000	0.000
363	A	368	ILE	0	-0.017	0.005	32.821	-0.007	-0.007	0.000	0.000	0.000	0.000
364	A	369	HIS	0	-0.051	-0.032	34.727	-0.005	-0.005	0.000	0.000	0.000	0.000
365	A	370	MET	0	-0.057	-0.004	29.475	-0.004	-0.004	0.000	0.000	0.000	0.000
366	A	371	HIS	0	0.023	-0.006	29.393	0.001	0.001	0.000	0.000	0.000	0.000
367	A	372	PRO	0	0.038	0.012	28.354	0.001	0.001	0.000	0.000	0.000	0.000
368	A	373	ALA	0	0.027	0.038	25.471	-0.007	-0.007	0.000	0.000	0.000	0.000
369	A	374	ILE	0	-0.032	0.003	24.978	-0.011	-0.011	0.000	0.000	0.000	0.000
370	A	375	LEU	0	0.046	0.024	19.225	0.012	0.012	0.000	0.000	0.000	0.000
371	A	376	THR	0	-0.006	-0.017	23.408	0.012	0.012	0.000	0.000	0.000	0.000
372	A	377	THR	0	0.002	-0.068	21.849	0.000	0.000	0.000	0.000	0.000	0.000
373	A	378	GLY	0	0.016	0.021	22.200	0.011	0.011	0.000	0.000	0.000	0.000
374	A	379	ARG	1	0.794	0.899	23.159	0.044	0.044	0.000	0.000	0.000	0.000
375	A	380	LEU	0	0.059	0.024	16.984	-0.023	-0.023	0.000	0.000	0.000	0.000
376	A	381	ASN	0	-0.059	-0.041	18.508	0.018	0.018	0.000	0.000	0.000	0.000
377	A	382	GLU	-1	-0.771	-0.871	20.711	-0.048	-0.048	0.000	0.000	0.000	0.000
378	A	383	MET	0	0.004	0.000	14.638	0.000	0.000	0.000	0.000	0.000	0.000
379	A	384	GLY	0	0.023	0.015	15.741	-0.030	-0.030	0.000	0.000	0.000	0.000
380	A	385	LEU	0	-0.013	-0.004	16.526	0.007	0.007	0.000	0.000	0.000	0.000
381	A	386	CYS	0	-0.063	0.021	16.419	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	387	PHE	0	0.010	-0.018	11.327	-0.052	-0.052	0.000	0.000	0.000	0.000
383	A	388	GLY	0	0.049	0.027	11.581	-0.008	-0.008	0.000	0.000	0.000	0.000
384	A	389	ILE	0	-0.032	-0.011	13.661	0.093	0.093	0.000	0.000	0.000	0.000
385	A	390	ILE	0	-0.001	-0.013	11.143	0.082	0.082	0.000	0.000	0.000	0.000
386	A	391	PRO	0	-0.014	0.013	7.730	-0.202	-0.202	0.000	0.000	0.000	0.000
387	A	392	ALA	0	0.054	-0.004	6.627	0.162	0.162	0.000	0.000	0.000	0.000
388	A	393	SER	0	-0.017	0.002	2.386	-1.541	-0.193	1.184	-0.900	-1.632	-0.002
389	A	394	HIS	1	0.856	0.924	4.124	-1.274	-0.854	0.000	-0.032	-0.389	0.000
390	A	395	PRO	0	0.060	0.036	7.186	-0.167	-0.167	0.000	0.000	0.000	0.000
391	A	396	GLU	-1	-0.806	-0.918	10.103	0.686	0.686	0.000	0.000	0.000	0.000
392	A	397	SER	0	-0.069	-0.039	10.727	0.000	0.000	0.000	0.000	0.000	0.000
393	A	398	ALA	0	0.029	0.021	12.760	-0.051	-0.051	0.000	0.000	0.000	0.000
394	A	399	VAL	0	-0.006	0.018	14.747	-0.060	-0.060	0.000	0.000	0.000	0.000
395	A	400	ASN	0	-0.055	-0.039	14.873	-0.076	-0.076	0.000	0.000	0.000	0.000
396	A	401	GLY	0	-0.085	-0.038	17.581	-0.035	-0.035	0.000	0.000	0.000	0.000
397	A	402	SER	0	-0.013	-0.010	15.447	0.048	0.048	0.000	0.000	0.000	0.000
398	A	403	GLY	0	-0.009	0.012	17.971	-0.042	-0.042	0.000	0.000	0.000	0.000
399	A	404	PHE	0	-0.020	-0.008	16.051	-0.004	-0.004	0.000	0.000	0.000	0.000
400	A	405	ALA	0	0.060	0.025	21.642	-0.011	-0.011	0.000	0.000	0.000	0.000
401	A	406	LYS	1	0.820	0.883	24.469	0.027	0.027	0.000	0.000	0.000	0.000
402	A	407	ASN	0	0.008	0.002	20.725	-0.033	-0.033	0.000	0.000	0.000	0.000
403	A	408	ILE	0	0.011	0.002	24.652	-0.003	-0.003	0.000	0.000	0.000	0.000
404	A	409	LEU	0	-0.064	-0.025	27.473	-0.004	-0.004	0.000	0.000	0.000	0.000
405	A	410	ASN	0	-0.028	-0.017	25.514	-0.016	-0.016	0.000	0.000	0.000	0.000
406	A	411	VAL	0	-0.019	0.012	28.448	0.004	0.004	0.000	0.000	0.000	0.000
407	A	412	ARG	1	0.771	0.869	30.785	-0.031	-0.031	0.000	0.000	0.000	0.000
408	A	413	THR	0	0.003	-0.016	34.142	0.004	0.004	0.000	0.000	0.000	0.000
409	A	414	ASP	-1	-0.815	-0.866	37.196	0.017	0.017	0.000	0.000	0.000	0.000
410	A	415	GLY	0	0.047	0.015	39.233	0.005	0.005	0.000	0.000	0.000	0.000
411	A	416	MET	0	0.013	-0.003	40.458	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	417	ASN	0	-0.013	-0.004	38.022	0.004	0.004	0.000	0.000	0.000	0.000
413	A	418	PRO	0	0.054	0.019	34.082	0.003	0.003	0.000	0.000	0.000	0.000
414	A	419	SER	0	0.013	0.018	33.476	0.005	0.005	0.000	0.000	0.000	0.000
415	A	420	ALA	0	0.024	0.000	34.621	0.002	0.002	0.000	0.000	0.000	0.000
416	A	421	GLN	0	-0.027	-0.021	37.041	0.005	0.005	0.000	0.000	0.000	0.000
417	A	422	LEU	0	0.024	0.014	30.810	0.004	0.004	0.000	0.000	0.000	0.000
418	A	423	ILE	0	-0.028	-0.018	32.873	0.003	0.003	0.000	0.000	0.000	0.000
419	A	424	VAL	0	0.010	-0.016	35.192	0.001	0.001	0.000	0.000	0.000	0.000
420	A	425	GLN	0	0.047	0.034	35.676	0.005	0.005	0.000	0.000	0.000	0.000
421	A	426	LEU	0	-0.033	-0.018	30.344	0.004	0.004	0.000	0.000	0.000	0.000
422	A	427	PHE	0	-0.033	-0.018	34.320	0.000	0.000	0.000	0.000	0.000	0.000
423	A	428	ASP	-1	-0.844	-0.923	37.206	0.048	0.048	0.000	0.000	0.000	0.000
424	A	429	ILE	0	-0.044	-0.021	33.492	0.002	0.002	0.000	0.000	0.000	0.000
425	A	430	GLN	0	0.023	0.018	34.378	0.002	0.002	0.000	0.000	0.000	0.000
426	A	431	ARG	1	0.933	0.990	35.860	-0.034	-0.034	0.000	0.000	0.000	0.000
427	A	432	GLN	0	-0.036	-0.028	39.218	-0.003	-0.003	0.000	0.000	0.000	0.000
428	A	433	SER	0	-0.043	-0.019	35.581	0.002	0.002	0.000	0.000	0.000	0.000
429	A	434	ARG	1	0.881	0.941	37.543	-0.048	-0.048	0.000	0.000	0.000	0.000
430	A	435	THR	0	0.034	0.034	34.285	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	436	LEU	0	-0.019	-0.008	37.209	-0.006	-0.006	0.000	0.000	0.000	0.000
432	A	437	SER	0	-0.055	-0.028	32.375	-0.007	-0.007	0.000	0.000	0.000	0.000
433	A	438	ASP	-1	-0.874	-0.942	32.976	0.008	0.008	0.000	0.000	0.000	0.000
434	A	439	LEU	0	-0.012	-0.022	30.203	-0.003	-0.003	0.000	0.000	0.000	0.000
435	A	440	ASP	-1	-0.847	-0.940	28.938	-0.013	-0.013	0.000	0.000	0.000	0.000
436	A	441	VAL	0	-0.023	0.012	25.212	0.000	0.000	0.000	0.000	0.000	0.000
437	A	442	VAL	0	-0.010	-0.020	25.394	0.001	0.001	0.000	0.000	0.000	0.000
438	A	443	SER	0	-0.012	0.018	28.432	0.008	0.008	0.000	0.000	0.000	0.000
439	A	444	SER	0	0.081	0.025	32.226	-0.007	-0.007	0.000	0.000	0.000	0.000
440	A	445	GLU	-1	-0.747	-0.896	33.895	0.022	0.022	0.000	0.000	0.000	0.000
441	A	446	HIS	0	-0.008	0.012	29.693	-0.011	-0.011	0.000	0.000	0.000	0.000
442	A	447	LEU	0	0.000	-0.008	28.268	-0.008	-0.008	0.000	0.000	0.000	0.000
443	A	448	PHE	0	0.032	0.012	31.920	-0.005	-0.005	0.000	0.000	0.000	0.000
444	A	449	HIS	0	0.026	-0.002	35.102	-0.005	-0.005	0.000	0.000	0.000	0.000
445	A	450	GLN	0	0.000	0.019	29.853	-0.014	-0.014	0.000	0.000	0.000	0.000
446	A	451	ILE	0	0.042	0.019	32.831	-0.005	-0.005	0.000	0.000	0.000	0.000
447	A	452	LEU	0	-0.030	-0.005	34.504	-0.003	-0.003	0.000	0.000	0.000	0.000
448	A	453	VAL	0	-0.065	-0.036	34.786	-0.003	-0.003	0.000	0.000	0.000	0.000
449	A	454	GLY	0	0.022	0.008	35.830	-0.005	-0.005	0.000	0.000	0.000	0.000
450	A	455	LYS	1	0.807	0.931	27.990	0.052	0.052	0.000	0.000	0.000	0.000
451	A	456	ARG	1	0.944	0.975	31.191	0.027	0.027	0.000	0.000	0.000	0.000
452	A	457	THR	0	-0.011	-0.016	25.539	0.005	0.005	0.000	0.000	0.000	0.000
453	A	458	ALA	0	0.004	-0.005	23.499	-0.003	-0.003	0.000	0.000	0.000	0.000
454	A	459	TYR	0	-0.027	-0.048	19.322	0.002	0.002	0.000	0.000	0.000	0.000
455	A	460	GLN	0	0.017	0.016	24.295	-0.009	-0.009	0.000	0.000	0.000	0.000
456	A	461	ASN	0	-0.039	-0.028	27.860	0.012	0.012	0.000	0.000	0.000	0.000
457	A	462	ALA	0	0.056	0.011	29.390	0.003	0.003	0.000	0.000	0.000	0.000
458	A	463	PHE	0	0.047	0.026	32.446	0.007	0.007	0.000	0.000	0.000	0.000
459	A	464	GLN	0	-0.030	-0.025	34.048	0.004	0.004	0.000	0.000	0.000	0.000
460	A	465	VAL	0	0.026	0.022	35.619	0.002	0.002	0.000	0.000	0.000	0.000
461	A	466	LYS	1	0.861	0.949	38.218	0.052	0.052	0.000	0.000	0.000	0.000
462	A	467	GLY	0	0.056	0.021	41.858	0.003	0.003	0.000	0.000	0.000	0.000
463	A	468	ASN	0	0.010	0.007	41.881	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	469	ALA	0	0.048	0.020	39.212	0.002	0.002	0.000	0.000	0.000	0.000
465	A	470	THR	0	-0.065	-0.055	41.250	0.003	0.003	0.000	0.000	0.000	0.000
466	A	471	ASP	-1	-0.866	-0.932	43.303	-0.010	-0.010	0.000	0.000	0.000	0.000
467	A	472	THR	0	-0.118	-0.080	43.160	0.001	0.001	0.000	0.000	0.000	0.000
468	A	473	LYS	1	0.916	0.970	45.502	0.002	0.002	0.000	0.000	0.000	0.000
469	A	474	ILE	0	-0.006	-0.011	43.680	0.000	0.000	0.000	0.000	0.000	0.000
470	A	475	VAL	0	-0.027	-0.017	46.904	0.000	0.000	0.000	0.000	0.000	0.000
471	A	476	GLY	0	0.032	0.016	47.224	0.001	0.001	0.000	0.000	0.000	0.000
472	A	477	PHE	0	-0.050	-0.017	43.771	-0.002	-0.002	0.000	0.000	0.000	0.000
473	A	478	ASP	-1	-0.852	-0.932	48.808	0.025	0.025	0.000	0.000	0.000	0.000
474	A	479	PRO	0	-0.058	-0.048	49.090	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	480	PRO	0	0.001	0.003	50.213	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	481	NME	0	0.009	0.021	52.836	-0.001	-0.001	0.000	0.000	0.000	0.000

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