FMO DATABASE

FMODB ID: LJL79

Calculation Name: 4KK0-A-Xray322

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4KK0

Chain ID: A

ChEMBL ID:

UniProt ID: Q09778

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	415
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-7212327.801342
FMO2-HF: Nuclear repulsion	7044426.396181
FMO2-HF: Total energy	-167901.405161
FMO2-MP2: Total energy	-168393.276678

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:ACE )

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

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.
-0.567	1.064	0.444	-0.874	-1.203	-0.004

Interaction energy analysis for fragmet #1(A:-1:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.013

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	1	MET	0	-0.015	0.000	3.807	0.857	1.775	-0.008	-0.426	-0.485	0.000
4	A	2	PRO	0	0.118	0.055	4.650	0.153	0.248	0.000	-0.008	-0.087	0.000
5	A	3	LEU	0	0.020	0.014	7.312	0.121	0.121	0.000	0.000	0.000	0.000
6	A	4	GLN	0	-0.054	-0.033	10.029	-0.041	-0.041	0.000	0.000	0.000	0.000
7	A	5	SER	0	0.049	0.016	8.238	-0.014	-0.014	0.000	0.000	0.000	0.000
8	A	6	LEU	0	0.065	0.059	11.322	0.046	0.046	0.000	0.000	0.000	0.000
9	A	7	VAL	0	-0.005	-0.010	13.169	0.014	0.014	0.000	0.000	0.000	0.000
10	A	8	LYS	1	0.886	0.961	13.661	0.153	0.153	0.000	0.000	0.000	0.000
11	A	9	ALA	0	0.087	0.038	15.108	0.013	0.013	0.000	0.000	0.000	0.000
12	A	10	LEU	0	-0.051	-0.017	16.832	0.012	0.012	0.000	0.000	0.000	0.000
13	A	11	TRP	0	0.029	-0.012	18.946	0.006	0.006	0.000	0.000	0.000	0.000
14	A	12	ASN	0	-0.083	-0.041	18.418	0.002	0.002	0.000	0.000	0.000	0.000
15	A	13	VAL	0	0.064	0.027	21.048	0.004	0.004	0.000	0.000	0.000	0.000
16	A	14	LEU	0	-0.022	-0.005	22.877	0.005	0.005	0.000	0.000	0.000	0.000
17	A	15	HIS	0	-0.092	-0.027	24.207	0.003	0.003	0.000	0.000	0.000	0.000
18	A	16	GLU	-1	-0.882	-0.957	26.256	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	17	GLU	-1	-0.870	-0.959	28.671	-0.025	-0.025	0.000	0.000	0.000	0.000
20	A	18	GLU	-1	-0.821	-0.921	32.266	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	19	SER	0	-0.103	-0.066	34.644	0.002	0.002	0.000	0.000	0.000	0.000
22	A	20	GLU	-1	-0.879	-0.894	30.995	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	21	GLY	0	-0.044	-0.026	31.795	0.003	0.003	0.000	0.000	0.000	0.000
24	A	22	TYR	0	-0.054	-0.013	28.593	0.004	0.004	0.000	0.000	0.000	0.000
25	A	23	PRO	0	-0.070	-0.036	27.916	0.002	0.002	0.000	0.000	0.000	0.000
26	A	24	ASP	-1	-0.837	-0.908	23.180	0.050	0.050	0.000	0.000	0.000	0.000
27	A	25	LEU	0	0.029	0.005	21.665	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	26	THR	0	-0.049	-0.043	18.996	0.015	0.015	0.000	0.000	0.000	0.000
29	A	27	GLU	-1	-0.945	-0.977	15.593	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	28	LEU	0	0.020	0.008	15.581	0.016	0.016	0.000	0.000	0.000	0.000
31	A	29	ILE	0	0.030	0.007	15.859	0.013	0.013	0.000	0.000	0.000	0.000
32	A	30	ALA	0	0.017	0.017	13.804	0.032	0.032	0.000	0.000	0.000	0.000
33	A	31	GLU	-1	-0.919	-0.970	10.567	0.129	0.129	0.000	0.000	0.000	0.000
34	A	32	VAL	0	-0.028	-0.004	11.336	0.041	0.041	0.000	0.000	0.000	0.000
35	A	33	GLU	-1	-0.923	-0.963	12.644	0.280	0.280	0.000	0.000	0.000	0.000
36	A	34	SER	0	-0.047	-0.023	7.934	0.190	0.190	0.000	0.000	0.000	0.000
37	A	35	TYR	0	-0.091	-0.067	8.097	0.147	0.147	0.000	0.000	0.000	0.000
38	A	36	GLN	0	0.026	-0.004	9.259	0.020	0.020	0.000	0.000	0.000	0.000
39	A	37	GLN	0	-0.053	-0.015	8.094	-0.129	-0.129	0.000	0.000	0.000	0.000
40	A	38	ARG	1	0.842	0.938	2.997	-2.586	-1.968	0.452	-0.440	-0.631	-0.004
41	A	39	TYR	0	-0.057	-0.037	7.546	-0.145	-0.145	0.000	0.000	0.000	0.000
42	A	40	PRO	0	0.018	0.029	10.936	-0.025	-0.025	0.000	0.000	0.000	0.000
43	A	41	LYS	1	0.952	0.968	13.375	-0.159	-0.159	0.000	0.000	0.000	0.000
44	A	42	GLN	0	0.074	0.049	14.828	0.004	0.004	0.000	0.000	0.000	0.000
45	A	43	ASN	0	0.008	0.004	13.726	-0.034	-0.034	0.000	0.000	0.000	0.000
46	A	44	PRO	0	0.072	0.027	15.946	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	45	THR	0	-0.009	-0.012	16.287	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	46	ASN	0	0.016	-0.004	12.524	0.009	0.009	0.000	0.000	0.000	0.000
49	A	47	SER	0	0.075	0.069	15.823	0.002	0.002	0.000	0.000	0.000	0.000
50	A	48	GLN	0	0.022	-0.002	18.819	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	49	LYS	1	0.907	0.971	16.691	0.154	0.154	0.000	0.000	0.000	0.000
52	A	50	ILE	0	0.020	-0.008	15.157	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	51	ARG	1	0.961	0.984	19.107	0.030	0.030	0.000	0.000	0.000	0.000
54	A	52	HIS	0	0.039	0.030	22.339	0.002	0.002	0.000	0.000	0.000	0.000
55	A	53	ILE	0	-0.060	-0.017	18.821	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	54	LEU	0	-0.013	-0.023	21.834	0.005	0.005	0.000	0.000	0.000	0.000
57	A	55	ASP	-1	-0.877	-0.945	24.239	-0.030	-0.030	0.000	0.000	0.000	0.000
58	A	56	GLU	-1	-0.960	-0.989	23.912	-0.091	-0.091	0.000	0.000	0.000	0.000
59	A	57	ILE	0	-0.057	-0.031	22.774	0.003	0.003	0.000	0.000	0.000	0.000
60	A	58	TYR	0	-0.042	-0.025	27.237	0.005	0.005	0.000	0.000	0.000	0.000
61	A	59	GLU	-1	-0.977	-0.984	29.971	-0.044	-0.044	0.000	0.000	0.000	0.000
62	A	60	LYS	1	0.823	0.939	29.442	0.041	0.041	0.000	0.000	0.000	0.000
63	A	61	THR	0	-0.062	-0.040	29.898	0.003	0.003	0.000	0.000	0.000	0.000
64	A	62	PRO	0	0.076	0.057	30.958	0.002	0.002	0.000	0.000	0.000	0.000
65	A	63	PHE	0	0.011	-0.017	31.868	0.003	0.003	0.000	0.000	0.000	0.000
66	A	64	ASN	0	0.004	-0.001	34.867	0.003	0.003	0.000	0.000	0.000	0.000
67	A	65	ASN	0	-0.015	-0.015	36.699	0.002	0.002	0.000	0.000	0.000	0.000
68	A	66	THR	0	0.018	-0.006	36.540	0.001	0.001	0.000	0.000	0.000	0.000
69	A	67	ARG	1	0.973	0.996	33.871	0.002	0.002	0.000	0.000	0.000	0.000
70	A	68	ARG	1	0.974	0.993	32.286	0.017	0.017	0.000	0.000	0.000	0.000
71	A	69	ARG	1	0.812	0.927	31.588	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	70	ILE	0	-0.034	-0.015	31.233	0.003	0.003	0.000	0.000	0.000	0.000
73	A	71	LEU	0	0.024	0.027	26.588	0.005	0.005	0.000	0.000	0.000	0.000
74	A	72	TRP	0	0.017	-0.002	25.858	0.004	0.004	0.000	0.000	0.000	0.000
75	A	73	LEU	0	-0.063	-0.033	27.405	0.003	0.003	0.000	0.000	0.000	0.000
76	A	74	ALA	0	0.004	0.001	26.721	0.005	0.005	0.000	0.000	0.000	0.000
77	A	75	VAL	0	0.031	0.013	22.083	0.008	0.008	0.000	0.000	0.000	0.000
78	A	76	LEU	0	0.000	-0.006	22.798	0.005	0.005	0.000	0.000	0.000	0.000
79	A	77	LYS	1	0.844	0.927	23.861	-0.044	-0.044	0.000	0.000	0.000	0.000
80	A	78	THR	0	-0.044	-0.017	19.457	0.005	0.005	0.000	0.000	0.000	0.000
81	A	79	VAL	0	0.019	0.013	18.050	0.012	0.012	0.000	0.000	0.000	0.000
82	A	80	ILE	0	0.006	0.011	19.469	0.003	0.003	0.000	0.000	0.000	0.000
83	A	81	PRO	0	-0.007	-0.007	18.784	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	82	LEU	0	-0.076	-0.035	14.720	0.012	0.012	0.000	0.000	0.000	0.000
85	A	83	LEU	0	-0.095	-0.044	17.573	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	84	ILE	0	-0.038	0.003	20.189	0.008	0.008	0.000	0.000	0.000	0.000
87	A	85	LEU	0	-0.030	-0.026	22.516	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	86	ASP	-1	-0.793	-0.897	26.071	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	87	ARG	1	0.979	0.975	29.227	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	88	GLN	0	-0.072	-0.030	30.418	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	89	ALA	0	-0.011	-0.011	27.769	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	90	VAL	0	-0.037	-0.015	29.814	0.000	0.000	0.000	0.000	0.000	0.000
93	A	91	GLY	0	0.016	0.003	31.492	0.001	0.001	0.000	0.000	0.000	0.000
94	A	92	GLU	-1	-0.800	-0.899	29.243	-0.023	-0.023	0.000	0.000	0.000	0.000
95	A	93	TRP	0	0.015	0.004	24.719	0.004	0.004	0.000	0.000	0.000	0.000
96	A	94	TRP	0	-0.049	-0.018	31.627	0.002	0.002	0.000	0.000	0.000	0.000
97	A	95	ASP	-1	-0.865	-0.938	35.197	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	96	GLN	0	-0.023	-0.004	30.608	0.001	0.001	0.000	0.000	0.000	0.000
99	A	97	ILE	0	-0.025	-0.012	30.318	0.001	0.001	0.000	0.000	0.000	0.000
100	A	98	PHE	0	-0.027	-0.023	30.505	0.002	0.002	0.000	0.000	0.000	0.000
101	A	99	PHE	0	0.033	0.023	35.706	0.001	0.001	0.000	0.000	0.000	0.000
102	A	100	PRO	0	0.038	0.008	36.558	0.001	0.001	0.000	0.000	0.000	0.000
103	A	101	PHE	0	-0.030	-0.018	36.422	0.001	0.001	0.000	0.000	0.000	0.000
104	A	102	LEU	0	0.014	0.001	38.501	0.001	0.001	0.000	0.000	0.000	0.000
105	A	103	ASN	0	0.011	0.049	40.857	0.000	0.000	0.000	0.000	0.000	0.000
106	A	104	SER	0	-0.060	-0.026	42.193	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	105	PRO	0	0.045	0.049	40.640	0.000	0.000	0.000	0.000	0.000	0.000
108	A	106	THR	0	0.030	0.001	37.828	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	107	GLN	0	0.026	0.018	40.603	0.002	0.002	0.000	0.000	0.000	0.000
110	A	108	LEU	0	-0.013	-0.016	37.817	0.001	0.001	0.000	0.000	0.000	0.000
111	A	109	LYS	1	0.982	0.982	38.442	-0.021	-0.021	0.000	0.000	0.000	0.000
112	A	110	PRO	0	0.028	-0.001	34.465	0.001	0.001	0.000	0.000	0.000	0.000
113	A	111	VAL	0	0.064	0.059	33.608	0.002	0.002	0.000	0.000	0.000	0.000
114	A	112	PHE	0	0.035	0.015	34.075	0.001	0.001	0.000	0.000	0.000	0.000
115	A	113	SER	0	-0.058	-0.035	33.657	0.001	0.001	0.000	0.000	0.000	0.000
116	A	114	ASP	-1	-0.810	-0.914	29.839	0.039	0.039	0.000	0.000	0.000	0.000
117	A	115	LEU	0	0.018	0.001	30.618	0.001	0.001	0.000	0.000	0.000	0.000
118	A	116	LYS	1	0.875	0.943	32.313	-0.030	-0.030	0.000	0.000	0.000	0.000
119	A	117	SER	0	-0.012	-0.009	28.193	0.004	0.004	0.000	0.000	0.000	0.000
120	A	118	ILE	0	-0.024	0.008	27.303	0.003	0.003	0.000	0.000	0.000	0.000
121	A	119	LEU	0	0.012	-0.002	29.049	0.001	0.001	0.000	0.000	0.000	0.000
122	A	120	PHE	0	-0.054	-0.041	31.650	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	121	TYR	0	0.028	0.037	21.958	0.000	0.000	0.000	0.000	0.000	0.000
124	A	122	ILE	0	-0.025	-0.016	28.048	0.002	0.002	0.000	0.000	0.000	0.000
125	A	123	LEU	0	-0.033	-0.022	29.445	0.000	0.000	0.000	0.000	0.000	0.000
126	A	124	ILE	0	-0.096	-0.039	31.224	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	125	PHE	0	0.002	0.009	27.821	0.004	0.004	0.000	0.000	0.000	0.000
128	A	126	HIS	0	-0.045	-0.032	27.836	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	127	ASP	-1	-0.864	-0.939	24.911	0.063	0.063	0.000	0.000	0.000	0.000
130	A	128	GLU	-1	-0.881	-0.942	27.457	0.032	0.032	0.000	0.000	0.000	0.000
131	A	129	ASP	-1	-0.914	-0.950	26.266	0.036	0.036	0.000	0.000	0.000	0.000
132	A	130	GLU	-1	-0.914	-0.938	22.294	0.075	0.075	0.000	0.000	0.000	0.000
133	A	131	TRP	0	-0.069	-0.064	22.125	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	132	GLY	0	-0.016	-0.010	23.678	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	133	GLY	0	-0.021	-0.028	25.264	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	134	ASP	-1	-0.809	-0.910	29.004	0.022	0.022	0.000	0.000	0.000	0.000
137	A	135	LEU	0	-0.045	-0.010	25.577	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	136	ARG	1	0.841	0.936	25.083	-0.052	-0.052	0.000	0.000	0.000	0.000
139	A	137	ARG	1	0.940	0.955	28.849	-0.028	-0.028	0.000	0.000	0.000	0.000
140	A	138	GLU	-1	-0.922	-0.959	32.194	0.004	0.004	0.000	0.000	0.000	0.000
141	A	139	CYS	0	-0.054	-0.010	29.535	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	140	ALA	0	0.003	0.027	31.909	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	141	GLU	-1	-0.915	-0.975	33.642	0.014	0.014	0.000	0.000	0.000	0.000
144	A	142	GLU	-1	-0.880	-0.906	34.627	0.001	0.001	0.000	0.000	0.000	0.000
145	A	143	THR	0	0.013	-0.032	33.373	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	144	ILE	0	-0.047	-0.017	35.871	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	145	THR	0	0.039	0.004	38.658	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	146	ARG	1	0.860	0.930	37.053	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	147	LEU	0	-0.018	-0.016	36.920	0.000	0.000	0.000	0.000	0.000	0.000
150	A	148	VAL	0	-0.039	-0.018	40.972	0.000	0.000	0.000	0.000	0.000	0.000
151	A	149	ASP	-1	-0.864	-0.941	43.798	0.004	0.004	0.000	0.000	0.000	0.000
152	A	150	LEU	0	-0.043	-0.005	42.093	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	151	TYR	0	-0.073	-0.072	44.857	0.000	0.000	0.000	0.000	0.000	0.000
154	A	152	VAL	0	0.000	-0.006	46.535	0.000	0.000	0.000	0.000	0.000	0.000
155	A	153	SER	0	0.002	0.012	47.964	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	154	LYS	1	0.927	0.964	46.201	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	155	ALA	0	-0.070	-0.036	49.908	0.000	0.000	0.000	0.000	0.000	0.000
158	A	156	ILE	0	-0.042	-0.019	52.168	0.000	0.000	0.000	0.000	0.000	0.000
159	A	157	GLU	-1	-0.878	-0.938	51.706	0.001	0.001	0.000	0.000	0.000	0.000
160	A	158	ASN	0	-0.056	-0.037	54.756	0.001	0.001	0.000	0.000	0.000	0.000
161	A	159	LEU	0	-0.045	-0.038	54.807	0.000	0.000	0.000	0.000	0.000	0.000
162	A	160	GLY	0	-0.061	-0.008	54.211	0.000	0.000	0.000	0.000	0.000	0.000
163	A	161	ASP	-1	-0.893	-0.942	52.436	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	162	VAL	0	0.021	0.023	54.366	0.000	0.000	0.000	0.000	0.000	0.000
165	A	163	GLU	-1	-0.916	-0.941	50.486	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	164	SER	0	-0.078	-0.075	52.420	0.001	0.001	0.000	0.000	0.000	0.000
167	A	165	GLN	0	0.025	0.001	53.064	0.000	0.000	0.000	0.000	0.000	0.000
168	A	166	GLU	-1	-0.885	-0.928	50.513	0.009	0.009	0.000	0.000	0.000	0.000
169	A	167	GLN	0	0.030	0.012	48.066	0.001	0.001	0.000	0.000	0.000	0.000
170	A	168	ARG	1	0.913	0.968	48.313	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	169	ASN	0	0.007	-0.012	49.323	0.001	0.001	0.000	0.000	0.000	0.000
172	A	170	GLN	0	0.000	-0.011	45.789	0.001	0.001	0.000	0.000	0.000	0.000
173	A	171	THR	0	-0.030	-0.054	44.467	0.001	0.001	0.000	0.000	0.000	0.000
174	A	172	ILE	0	-0.007	-0.010	44.860	0.001	0.001	0.000	0.000	0.000	0.000
175	A	173	GLU	-1	-0.951	-0.955	45.947	0.016	0.016	0.000	0.000	0.000	0.000
176	A	174	CYS	0	-0.065	-0.037	41.009	0.002	0.002	0.000	0.000	0.000	0.000
177	A	175	LEU	0	0.050	0.015	41.261	0.002	0.002	0.000	0.000	0.000	0.000
178	A	176	VAL	0	0.034	0.025	43.125	0.001	0.001	0.000	0.000	0.000	0.000
179	A	177	ASN	0	-0.015	0.000	40.198	0.003	0.003	0.000	0.000	0.000	0.000
180	A	178	VAL	0	0.008	-0.001	37.829	0.002	0.002	0.000	0.000	0.000	0.000
181	A	179	LEU	0	0.028	0.001	39.997	0.002	0.002	0.000	0.000	0.000	0.000
182	A	180	VAL	0	0.032	0.024	42.356	0.001	0.001	0.000	0.000	0.000	0.000
183	A	181	HIS	0	-0.068	-0.036	38.147	0.001	0.001	0.000	0.000	0.000	0.000
184	A	182	TYR	0	0.033	0.009	36.189	0.002	0.002	0.000	0.000	0.000	0.000
185	A	183	GLY	0	0.039	0.007	39.325	0.001	0.001	0.000	0.000	0.000	0.000
186	A	184	ILE	0	-0.044	-0.028	40.739	0.001	0.001	0.000	0.000	0.000	0.000
187	A	185	GLN	0	-0.074	-0.037	35.507	0.005	0.005	0.000	0.000	0.000	0.000
188	A	186	ARG	1	0.883	0.950	33.661	-0.037	-0.037	0.000	0.000	0.000	0.000
189	A	187	PRO	0	0.085	0.066	40.264	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	188	LYS	1	0.986	1.033	41.980	-0.026	-0.026	0.000	0.000	0.000	0.000
191	A	189	GLU	-1	-0.852	-0.943	38.833	0.025	0.025	0.000	0.000	0.000	0.000
192	A	190	LEU	0	-0.015	0.000	42.143	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	191	SER	0	-0.024	-0.072	43.762	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	192	SER	0	-0.029	-0.015	44.472	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	193	CYS	0	-0.040	-0.004	42.833	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	194	PHE	0	0.035	-0.008	45.562	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	195	CYS	0	-0.089	-0.038	48.609	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	196	HIS	0	0.013	0.015	46.614	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	197	HIS	0	0.051	0.019	46.986	0.000	0.000	0.000	0.000	0.000	0.000
200	A	198	PHE	0	-0.007	0.025	52.120	0.000	0.000	0.000	0.000	0.000	0.000
201	A	199	LEU	0	-0.039	-0.031	54.382	0.000	0.000	0.000	0.000	0.000	0.000
202	A	200	ASN	0	0.006	0.013	55.438	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	201	PRO	0	0.064	0.025	57.222	0.001	0.001	0.000	0.000	0.000	0.000
204	A	202	PRO	0	0.026	0.016	57.699	0.001	0.001	0.000	0.000	0.000	0.000
205	A	203	THR	0	-0.039	-0.021	53.244	0.001	0.001	0.000	0.000	0.000	0.000
206	A	204	ARG	1	0.816	0.912	54.287	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	205	ILE	0	0.043	0.009	55.727	0.001	0.001	0.000	0.000	0.000	0.000
208	A	206	PRO	0	0.043	0.019	52.110	0.001	0.001	0.000	0.000	0.000	0.000
209	A	207	ILE	0	0.019	0.040	50.337	0.001	0.001	0.000	0.000	0.000	0.000
210	A	208	LEU	0	-0.011	-0.008	51.220	0.001	0.001	0.000	0.000	0.000	0.000
211	A	209	SER	0	-0.052	-0.001	52.592	0.001	0.001	0.000	0.000	0.000	0.000
212	A	210	VAL	0	0.063	0.030	46.634	0.001	0.001	0.000	0.000	0.000	0.000
213	A	211	MET	0	-0.014	-0.012	47.554	0.002	0.002	0.000	0.000	0.000	0.000
214	A	212	VAL	0	-0.025	-0.031	50.105	0.001	0.001	0.000	0.000	0.000	0.000
215	A	213	GLU	-1	-0.958	-0.964	48.092	0.021	0.021	0.000	0.000	0.000	0.000
216	A	214	VAL	0	-0.047	-0.018	45.077	0.002	0.002	0.000	0.000	0.000	0.000
217	A	215	ILE	0	-0.024	-0.004	47.316	0.002	0.002	0.000	0.000	0.000	0.000
218	A	216	ARG	1	0.974	0.976	49.732	-0.018	-0.018	0.000	0.000	0.000	0.000
219	A	217	ARG	1	0.864	0.935	44.909	-0.027	-0.027	0.000	0.000	0.000	0.000
220	A	218	GLN	0	-0.023	0.014	47.545	0.002	0.002	0.000	0.000	0.000	0.000
221	A	219	GLY	0	0.016	0.030	44.521	0.001	0.001	0.000	0.000	0.000	0.000
222	A	220	PRO	0	-0.007	-0.004	41.348	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	221	ARG	1	0.934	0.948	39.046	-0.036	-0.036	0.000	0.000	0.000	0.000
224	A	222	LEU	0	0.042	0.040	45.026	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	223	TYR	0	0.027	0.018	45.267	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	224	GLU	-1	-0.927	-0.983	43.298	0.027	0.027	0.000	0.000	0.000	0.000
227	A	225	ILE	0	-0.007	0.006	47.668	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	226	PRO	0	0.004	0.012	49.318	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	227	GLN	0	-0.008	0.002	46.952	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	228	THR	0	-0.047	-0.047	47.039	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	229	GLY	0	0.029	0.018	49.749	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	230	PHE	0	0.059	0.021	50.881	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	231	TYR	0	0.000	-0.005	52.951	0.000	0.000	0.000	0.000	0.000	0.000
234	A	232	ASP	-1	-0.782	-0.891	55.318	0.009	0.009	0.000	0.000	0.000	0.000
235	A	233	LEU	0	0.012	0.002	54.259	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	234	VAL	0	0.026	0.030	55.403	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	235	LEU	0	-0.028	-0.007	58.182	0.000	0.000	0.000	0.000	0.000	0.000
238	A	236	LYS	1	0.885	0.955	59.995	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	237	CYS	0	-0.052	-0.025	59.846	0.000	0.000	0.000	0.000	0.000	0.000
240	A	238	ALA	0	0.017	0.003	61.896	0.000	0.000	0.000	0.000	0.000	0.000
241	A	239	GLU	-1	-0.859	-0.903	63.939	0.009	0.009	0.000	0.000	0.000	0.000
242	A	240	PHE	0	-0.033	-0.036	64.818	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	241	ASP	-1	-0.720	-0.832	62.383	0.007	0.007	0.000	0.000	0.000	0.000
244	A	242	THR	0	0.048	0.009	65.896	0.000	0.000	0.000	0.000	0.000	0.000
245	A	243	SER	0	-0.072	-0.012	64.122	0.000	0.000	0.000	0.000	0.000	0.000
246	A	244	PRO	0	0.041	0.007	65.000	0.000	0.000	0.000	0.000	0.000	0.000
247	A	245	ILE	0	0.041	0.027	60.456	0.001	0.001	0.000	0.000	0.000	0.000
248	A	246	LEU	0	0.023	0.012	58.666	0.001	0.001	0.000	0.000	0.000	0.000
249	A	247	LEU	0	0.001	-0.002	60.804	0.001	0.001	0.000	0.000	0.000	0.000
250	A	248	SER	0	-0.030	-0.019	62.269	0.001	0.001	0.000	0.000	0.000	0.000
251	A	249	TYR	0	0.030	0.011	55.750	0.001	0.001	0.000	0.000	0.000	0.000
252	A	250	ALA	0	-0.027	-0.014	58.119	0.001	0.001	0.000	0.000	0.000	0.000
253	A	251	LEU	0	-0.022	-0.017	59.298	0.001	0.001	0.000	0.000	0.000	0.000
254	A	252	SER	0	0.017	0.003	57.726	0.001	0.001	0.000	0.000	0.000	0.000
255	A	253	PHE	0	0.000	0.006	51.420	0.001	0.001	0.000	0.000	0.000	0.000
256	A	254	ILE	0	0.013	-0.010	56.033	0.001	0.001	0.000	0.000	0.000	0.000
257	A	255	LEU	0	-0.020	-0.022	58.359	0.000	0.000	0.000	0.000	0.000	0.000
258	A	256	MET	0	-0.048	-0.005	54.144	0.001	0.001	0.000	0.000	0.000	0.000
259	A	257	ILE	0	0.007	0.009	52.292	0.001	0.001	0.000	0.000	0.000	0.000
260	A	258	LEU	0	-0.013	-0.001	54.738	0.000	0.000	0.000	0.000	0.000	0.000
261	A	259	SER	0	-0.060	-0.033	55.535	0.000	0.000	0.000	0.000	0.000	0.000
262	A	260	HIS	0	-0.043	-0.027	50.982	0.001	0.001	0.000	0.000	0.000	0.000
263	A	261	ILE	0	0.026	0.023	53.353	0.000	0.000	0.000	0.000	0.000	0.000
264	A	262	CYS	0	-0.099	-0.052	55.927	0.000	0.000	0.000	0.000	0.000	0.000
265	A	263	ASN	0	-0.009	0.006	56.492	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	264	SER	0	0.055	0.019	55.942	0.000	0.000	0.000	0.000	0.000	0.000
267	A	265	LEU	0	-0.009	0.018	58.379	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	266	ASP	-1	-0.874	-0.954	61.486	0.014	0.014	0.000	0.000	0.000	0.000
269	A	267	ASP	-1	-0.908	-0.940	60.578	0.012	0.012	0.000	0.000	0.000	0.000
270	A	268	SER	0	-0.060	-0.073	61.113	0.000	0.000	0.000	0.000	0.000	0.000
271	A	269	LEU	0	0.007	0.021	63.613	0.000	0.000	0.000	0.000	0.000	0.000
272	A	270	TYR	0	0.045	0.013	66.483	0.000	0.000	0.000	0.000	0.000	0.000
273	A	271	ARG	1	0.795	0.864	61.394	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	272	LEU	0	0.044	0.025	62.509	0.000	0.000	0.000	0.000	0.000	0.000
275	A	273	PHE	0	-0.031	-0.001	66.479	0.000	0.000	0.000	0.000	0.000	0.000
276	A	274	CYS	0	-0.067	-0.048	69.536	0.000	0.000	0.000	0.000	0.000	0.000
277	A	275	ILE	0	0.026	0.015	64.053	0.000	0.000	0.000	0.000	0.000	0.000
278	A	276	TYR	0	0.008	-0.007	68.218	0.000	0.000	0.000	0.000	0.000	0.000
279	A	277	LEU	0	-0.053	-0.027	69.889	0.000	0.000	0.000	0.000	0.000	0.000
280	A	278	ARG	1	0.781	0.866	67.354	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	279	PHE	0	0.001	-0.004	64.899	0.000	0.000	0.000	0.000	0.000	0.000
282	A	280	SER	0	-0.061	-0.018	70.393	0.000	0.000	0.000	0.000	0.000	0.000
283	A	281	MET	0	-0.121	-0.051	73.307	0.000	0.000	0.000	0.000	0.000	0.000
284	A	282	ILE	0	0.011	0.021	70.528	0.000	0.000	0.000	0.000	0.000	0.000
285	A	283	ASP	-1	-0.831	-0.918	74.067	0.007	0.007	0.000	0.000	0.000	0.000
286	A	284	PRO	0	-0.064	-0.038	75.782	0.000	0.000	0.000	0.000	0.000	0.000
287	A	285	THR	0	-0.043	-0.017	76.761	0.000	0.000	0.000	0.000	0.000	0.000
288	A	286	SER	0	-0.081	-0.049	77.227	0.000	0.000	0.000	0.000	0.000	0.000
289	A	287	GLY	0	0.017	0.025	73.163	0.000	0.000	0.000	0.000	0.000	0.000
290	A	288	PHE	0	0.021	0.007	67.913	0.000	0.000	0.000	0.000	0.000	0.000
291	A	289	PRO	0	0.041	0.021	72.417	0.000	0.000	0.000	0.000	0.000	0.000
292	A	290	SER	0	0.045	0.020	72.709	0.000	0.000	0.000	0.000	0.000	0.000
293	A	291	SER	0	-0.024	-0.008	70.857	0.000	0.000	0.000	0.000	0.000	0.000
294	A	292	THR	0	-0.012	-0.001	73.186	0.000	0.000	0.000	0.000	0.000	0.000
295	A	293	ALA	0	-0.011	-0.053	70.491	0.000	0.000	0.000	0.000	0.000	0.000
296	A	294	SER	0	0.028	0.073	67.425	0.000	0.000	0.000	0.000	0.000	0.000
297	A	295	GLY	0	-0.020	-0.017	67.105	0.000	0.000	0.000	0.000	0.000	0.000
298	A	296	ASN	0	-0.044	-0.048	61.886	0.000	0.000	0.000	0.000	0.000	0.000
299	A	297	TRP	0	-0.055	-0.012	59.160	0.000	0.000	0.000	0.000	0.000	0.000
300	A	298	GLU	-1	-0.893	-0.941	62.372	0.004	0.004	0.000	0.000	0.000	0.000
301	A	299	VAL	0	-0.021	-0.015	63.692	0.000	0.000	0.000	0.000	0.000	0.000
302	A	300	PHE	0	0.007	0.002	62.246	0.000	0.000	0.000	0.000	0.000	0.000
303	A	301	HIS	0	0.014	-0.030	64.506	0.001	0.001	0.000	0.000	0.000	0.000
304	A	302	ASP	-1	-0.793	-0.901	65.219	0.007	0.007	0.000	0.000	0.000	0.000
305	A	303	PHE	0	-0.029	-0.015	66.139	0.000	0.000	0.000	0.000	0.000	0.000
306	A	304	MET	0	-0.031	-0.005	64.762	0.000	0.000	0.000	0.000	0.000	0.000
307	A	305	SER	0	0.006	0.006	67.206	0.000	0.000	0.000	0.000	0.000	0.000
308	A	306	THR	0	-0.045	-0.018	69.166	0.000	0.000	0.000	0.000	0.000	0.000
309	A	307	NME	0	0.017	0.017	72.266	0.000	0.000	0.000	0.000	0.000	0.000
310	A	326	ACE	0	0.025	0.007	56.078	0.000	0.000	0.000	0.000	0.000	0.000
311	A	327	GLY	0	0.035	0.007	54.742	0.000	0.000	0.000	0.000	0.000	0.000
312	A	328	SER	0	-0.048	-0.023	55.985	0.000	0.000	0.000	0.000	0.000	0.000
313	A	329	SER	0	-0.013	-0.015	56.664	0.000	0.000	0.000	0.000	0.000	0.000
314	A	330	GLN	0	-0.029	-0.003	57.561	0.000	0.000	0.000	0.000	0.000	0.000
315	A	331	PRO	0	0.011	0.000	54.507	0.000	0.000	0.000	0.000	0.000	0.000
316	A	332	ASP	-1	-0.878	-0.945	57.144	0.015	0.015	0.000	0.000	0.000	0.000
317	A	333	TYR	0	-0.038	-0.022	54.007	0.000	0.000	0.000	0.000	0.000	0.000
318	A	334	LEU	0	-0.058	-0.036	56.332	0.001	0.001	0.000	0.000	0.000	0.000
319	A	335	GLU	-1	-0.784	-0.868	60.048	0.012	0.012	0.000	0.000	0.000	0.000
320	A	336	SER	0	-0.143	-0.060	61.509	0.000	0.000	0.000	0.000	0.000	0.000
321	A	337	LEU	0	-0.010	-0.002	57.983	0.001	0.001	0.000	0.000	0.000	0.000
322	A	338	ASP	-1	-0.783	-0.895	62.727	0.012	0.012	0.000	0.000	0.000	0.000
323	A	339	TYR	0	0.021	-0.022	66.118	0.000	0.000	0.000	0.000	0.000	0.000
324	A	340	SER	0	-0.063	-0.019	68.195	0.000	0.000	0.000	0.000	0.000	0.000
325	A	341	GLN	0	0.096	0.035	63.540	0.000	0.000	0.000	0.000	0.000	0.000
326	A	342	LEU	0	-0.010	0.007	64.241	0.000	0.000	0.000	0.000	0.000	0.000
327	A	343	PHE	0	0.006	-0.006	66.334	0.000	0.000	0.000	0.000	0.000	0.000
328	A	344	SER	0	-0.003	0.002	66.735	0.000	0.000	0.000	0.000	0.000	0.000
329	A	345	ILE	0	-0.002	0.001	61.921	0.000	0.000	0.000	0.000	0.000	0.000
330	A	346	LEU	0	0.002	0.011	65.743	0.000	0.000	0.000	0.000	0.000	0.000
331	A	347	TYR	0	-0.044	-0.045	68.065	0.000	0.000	0.000	0.000	0.000	0.000
332	A	348	ALA	0	-0.006	-0.008	66.554	0.000	0.000	0.000	0.000	0.000	0.000
333	A	349	LEU	0	-0.016	-0.006	62.715	0.000	0.000	0.000	0.000	0.000	0.000
334	A	350	TYR	0	-0.021	-0.010	64.845	0.000	0.000	0.000	0.000	0.000	0.000
335	A	351	PRO	0	0.015	0.024	70.112	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	352	ILE	0	-0.040	-0.004	73.252	0.000	0.000	0.000	0.000	0.000	0.000
337	A	353	ASN	0	-0.018	-0.015	72.725	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	354	PHE	0	0.007	0.019	71.757	0.000	0.000	0.000	0.000	0.000	0.000
339	A	355	LEU	0	-0.022	-0.034	73.748	0.000	0.000	0.000	0.000	0.000	0.000
340	A	356	GLU	-1	-1.013	-0.994	77.205	0.008	0.008	0.000	0.000	0.000	0.000
341	A	357	PHE	0	-0.015	-0.020	74.016	0.000	0.000	0.000	0.000	0.000	0.000
342	A	358	LEU	0	-0.017	-0.012	74.687	0.000	0.000	0.000	0.000	0.000	0.000
343	A	359	ARG	1	0.966	0.976	78.054	-0.008	-0.008	0.000	0.000	0.000	0.000
344	A	360	ASP	-1	-0.911	-0.969	80.717	0.006	0.006	0.000	0.000	0.000	0.000
345	A	361	PRO	0	0.040	0.049	77.187	0.000	0.000	0.000	0.000	0.000	0.000
346	A	362	LYS	1	0.988	0.978	78.422	-0.006	-0.006	0.000	0.000	0.000	0.000
347	A	363	LEU	0	-0.020	0.006	80.460	0.000	0.000	0.000	0.000	0.000	0.000
348	A	364	TYR	0	-0.022	-0.038	73.623	0.000	0.000	0.000	0.000	0.000	0.000
349	A	365	ALA	0	-0.002	0.004	76.143	0.000	0.000	0.000	0.000	0.000	0.000
350	A	366	SER	0	-0.009	-0.007	77.037	0.000	0.000	0.000	0.000	0.000	0.000
351	A	367	LYS	1	0.909	0.964	79.260	-0.007	-0.007	0.000	0.000	0.000	0.000
352	A	368	HIS	1	0.836	0.914	73.685	-0.008	-0.008	0.000	0.000	0.000	0.000
353	A	369	ASN	0	-0.035	-0.002	72.300	0.000	0.000	0.000	0.000	0.000	0.000
354	A	370	PHE	0	0.026	0.016	71.815	0.000	0.000	0.000	0.000	0.000	0.000
355	A	371	GLN	0	-0.009	-0.009	73.373	0.000	0.000	0.000	0.000	0.000	0.000
356	A	372	ILE	0	-0.008	0.002	73.835	0.000	0.000	0.000	0.000	0.000	0.000
357	A	373	ARG	1	0.915	0.961	68.994	-0.007	-0.007	0.000	0.000	0.000	0.000
358	A	374	TYR	0	0.020	0.004	69.615	0.000	0.000	0.000	0.000	0.000	0.000
359	A	375	SER	0	-0.061	-0.018	76.369	0.000	0.000	0.000	0.000	0.000	0.000
360	A	376	PHE	0	0.030	0.004	78.130	0.000	0.000	0.000	0.000	0.000	0.000
361	A	377	ASN	0	0.053	0.025	80.155	0.000	0.000	0.000	0.000	0.000	0.000
362	A	378	GLN	0	0.080	0.015	81.908	0.000	0.000	0.000	0.000	0.000	0.000
363	A	379	GLU	-1	-0.885	-0.935	83.189	0.007	0.007	0.000	0.000	0.000	0.000
364	A	380	LEU	0	-0.001	0.022	80.592	0.000	0.000	0.000	0.000	0.000	0.000
365	A	381	LEU	0	-0.018	-0.009	76.965	0.000	0.000	0.000	0.000	0.000	0.000
366	A	382	SER	0	0.022	-0.012	79.551	0.000	0.000	0.000	0.000	0.000	0.000
367	A	383	THR	0	0.025	0.003	81.766	0.000	0.000	0.000	0.000	0.000	0.000
368	A	384	LYS	1	0.911	0.959	75.822	-0.009	-0.009	0.000	0.000	0.000	0.000
369	A	385	SER	0	-0.031	-0.038	76.748	0.000	0.000	0.000	0.000	0.000	0.000
370	A	386	ASP	-1	-0.933	-0.947	77.663	0.009	0.009	0.000	0.000	0.000	0.000
371	A	387	GLY	0	0.023	0.009	78.872	0.000	0.000	0.000	0.000	0.000	0.000
372	A	388	LEU	0	-0.055	-0.033	72.531	0.000	0.000	0.000	0.000	0.000	0.000
373	A	389	LEU	0	-0.002	0.017	75.291	0.000	0.000	0.000	0.000	0.000	0.000
374	A	390	GLY	0	0.039	0.021	77.006	0.000	0.000	0.000	0.000	0.000	0.000
375	A	391	ARG	1	0.870	0.940	73.819	-0.011	-0.011	0.000	0.000	0.000	0.000
376	A	392	HIS	0	-0.040	-0.019	71.121	0.001	0.001	0.000	0.000	0.000	0.000
377	A	393	LEU	0	0.029	0.022	73.287	0.000	0.000	0.000	0.000	0.000	0.000
378	A	394	ALA	0	0.049	0.032	75.352	0.000	0.000	0.000	0.000	0.000	0.000
379	A	395	HIS	0	-0.025	-0.003	69.897	0.000	0.000	0.000	0.000	0.000	0.000
380	A	396	SER	0	0.008	-0.014	73.291	0.000	0.000	0.000	0.000	0.000	0.000
381	A	397	ASN	0	0.041	0.001	70.901	0.000	0.000	0.000	0.000	0.000	0.000
382	A	398	PHE	0	0.000	0.008	74.801	0.000	0.000	0.000	0.000	0.000	0.000
383	A	399	LEU	0	-0.068	-0.023	77.824	0.000	0.000	0.000	0.000	0.000	0.000
384	A	400	LYS	1	0.893	0.943	72.664	-0.013	-0.013	0.000	0.000	0.000	0.000
385	A	401	TYR	0	-0.020	0.004	71.059	0.000	0.000	0.000	0.000	0.000	0.000
386	A	402	THR	0	0.039	0.019	76.263	0.000	0.000	0.000	0.000	0.000	0.000
387	A	403	ALA	0	0.097	0.033	75.982	0.000	0.000	0.000	0.000	0.000	0.000
388	A	404	GLU	-1	-0.873	-0.949	74.875	0.009	0.009	0.000	0.000	0.000	0.000
389	A	405	THR	0	-0.043	-0.026	73.834	0.000	0.000	0.000	0.000	0.000	0.000
390	A	406	GLU	-1	-0.757	-0.861	71.031	0.012	0.012	0.000	0.000	0.000	0.000
391	A	407	LEU	0	0.000	0.006	69.768	0.000	0.000	0.000	0.000	0.000	0.000
392	A	408	THR	0	-0.078	-0.033	68.771	0.000	0.000	0.000	0.000	0.000	0.000
393	A	409	ASP	-1	-0.854	-0.942	69.618	0.013	0.013	0.000	0.000	0.000	0.000
394	A	410	LYS	1	1.033	0.991	63.999	-0.013	-0.013	0.000	0.000	0.000	0.000
395	A	411	SER	0	0.001	0.016	64.912	0.001	0.001	0.000	0.000	0.000	0.000
396	A	412	ARG	1	0.840	0.915	66.264	-0.013	-0.013	0.000	0.000	0.000	0.000
397	A	413	TRP	0	-0.041	-0.021	61.963	0.000	0.000	0.000	0.000	0.000	0.000
398	A	414	THR	0	0.053	0.045	61.730	0.001	0.001	0.000	0.000	0.000	0.000
399	A	415	ARG	1	0.872	0.936	62.669	-0.014	-0.014	0.000	0.000	0.000	0.000
400	A	416	LEU	0	0.000	-0.012	59.369	0.000	0.000	0.000	0.000	0.000	0.000
401	A	417	ASP	-1	-0.837	-0.921	57.529	0.022	0.022	0.000	0.000	0.000	0.000
402	A	418	SER	0	-0.063	-0.024	59.332	0.001	0.001	0.000	0.000	0.000	0.000
403	A	419	ILE	0	-0.031	-0.023	61.721	0.000	0.000	0.000	0.000	0.000	0.000
404	A	420	ALA	0	0.022	0.021	56.823	0.000	0.000	0.000	0.000	0.000	0.000
405	A	421	VAL	0	0.018	0.014	56.880	0.001	0.001	0.000	0.000	0.000	0.000
406	A	422	VAL	0	0.001	0.004	58.214	0.001	0.001	0.000	0.000	0.000	0.000
407	A	423	ALA	0	0.010	0.008	59.391	0.000	0.000	0.000	0.000	0.000	0.000
408	A	424	LEU	0	0.013	0.005	52.456	0.001	0.001	0.000	0.000	0.000	0.000
409	A	425	CYS	0	-0.016	0.006	56.430	0.001	0.001	0.000	0.000	0.000	0.000
410	A	426	ASN	0	-0.025	-0.009	57.933	0.000	0.000	0.000	0.000	0.000	0.000
411	A	427	SER	0	-0.101	-0.071	55.383	0.000	0.000	0.000	0.000	0.000	0.000
412	A	428	LEU	0	-0.006	-0.013	51.965	0.001	0.001	0.000	0.000	0.000	0.000
413	A	429	ASN	0	-0.042	-0.008	55.695	0.001	0.001	0.000	0.000	0.000	0.000
414	A	430	ALA	0	-0.063	-0.019	57.301	0.000	0.000	0.000	0.000	0.000	0.000
415	A	431	VAL	-1	-0.961	-0.978	58.959	0.023	0.023	0.000	0.000	0.000	0.000

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