FMO DATABASE

FMODB ID: LZVV9

Calculation Name: 5DXF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5DXF

Chain ID: A

ChEMBL ID:

UniProt ID: Q5AI14

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptAll
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	464
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9240980.551978
FMO2-HF: Nuclear repulsion	9055840.56044
FMO2-HF: Total energy	-185139.991539
FMO2-MP2: Total energy	-185682.298479

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:2:ALA)

Summations of interaction energy for fragment #1(A:2: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.
-2.913	-0.039	0.954	-1.611	-2.216	0.008

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.011

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	4	GLN	0	0.013	0.004	3.866	-1.009	0.097	-0.004	-0.516	-0.586	0.001
4	A	5	GLN	0	-0.041	-0.006	6.435	0.353	0.353	0.000	0.000	0.000	0.000
5	A	6	VAL	0	-0.051	-0.036	8.236	-0.129	-0.129	0.000	0.000	0.000	0.000
6	A	33	ILE	0	0.064	0.048	10.473	-0.018	-0.018	0.000	0.000	0.000	0.000
7	A	34	LEU	0	-0.067	-0.043	14.979	0.041	0.041	0.000	0.000	0.000	0.000
8	A	35	ASN	0	0.035	0.009	14.131	-0.086	-0.086	0.000	0.000	0.000	0.000
9	A	36	VAL	0	-0.003	-0.008	16.925	0.001	0.001	0.000	0.000	0.000	0.000
10	A	37	MET	0	0.022	0.012	15.876	-0.022	-0.022	0.000	0.000	0.000	0.000
11	A	38	THR	0	0.024	0.024	21.412	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	39	SER	0	-0.017	-0.026	23.512	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	40	LEU	0	0.034	0.034	22.373	0.011	0.011	0.000	0.000	0.000	0.000
14	A	41	PRO	0	0.055	0.029	18.956	-0.021	-0.021	0.000	0.000	0.000	0.000
15	A	42	LEU	0	-0.009	0.031	21.712	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	43	GLN	0	-0.005	-0.008	24.879	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	44	ILE	0	0.022	0.001	28.605	0.002	0.002	0.000	0.000	0.000	0.000
18	A	45	ILE	0	0.001	0.010	31.431	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	59	VAL	0	0.051	0.011	26.812	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	60	GLU	-1	-0.778	-0.856	23.593	0.180	0.180	0.000	0.000	0.000	0.000
21	A	61	THR	0	-0.071	-0.054	24.264	-0.023	-0.023	0.000	0.000	0.000	0.000
22	A	62	VAL	0	0.062	0.040	23.525	0.011	0.011	0.000	0.000	0.000	0.000
23	A	63	ARG	1	0.860	0.927	24.408	-0.147	-0.147	0.000	0.000	0.000	0.000
24	A	64	GLY	0	-0.004	-0.019	23.447	0.000	0.000	0.000	0.000	0.000	0.000
25	A	65	ASN	0	-0.033	-0.018	19.511	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	66	SER	0	0.010	0.017	18.000	0.023	0.023	0.000	0.000	0.000	0.000
27	A	67	ALA	0	0.071	0.053	14.476	0.046	0.046	0.000	0.000	0.000	0.000
28	A	68	LEU	0	0.044	0.027	13.490	0.055	0.055	0.000	0.000	0.000	0.000
29	A	69	TYR	0	-0.031	-0.047	14.421	0.042	0.042	0.000	0.000	0.000	0.000
30	A	70	SER	0	0.010	-0.004	11.934	0.051	0.051	0.000	0.000	0.000	0.000
31	A	71	SER	0	0.031	0.010	9.879	0.119	0.119	0.000	0.000	0.000	0.000
32	A	72	GLN	0	-0.024	-0.007	10.370	0.103	0.103	0.000	0.000	0.000	0.000
33	A	73	HIS	0	-0.056	-0.029	10.954	0.001	0.001	0.000	0.000	0.000	0.000
34	A	74	PHE	0	0.032	0.000	2.493	-1.921	-0.747	0.958	-0.838	-1.294	0.007
35	A	75	LEU	0	-0.011	-0.003	7.527	0.553	0.553	0.000	0.000	0.000	0.000
36	A	76	ALA	0	-0.076	-0.035	9.696	-0.099	-0.099	0.000	0.000	0.000	0.000
37	A	77	GLU	-1	-0.844	-0.924	10.023	0.751	0.751	0.000	0.000	0.000	0.000
38	A	78	ASN	0	-0.037	-0.010	5.478	-0.581	-0.581	0.000	0.000	0.000	0.000
39	A	79	LYS	1	0.999	0.994	8.672	-0.965	-0.965	0.000	0.000	0.000	0.000
40	A	80	GLU	-1	-0.929	-0.946	5.926	0.251	0.251	0.000	0.000	0.000	0.000
41	A	81	TRP	0	-0.015	-0.027	9.141	-0.277	-0.277	0.000	0.000	0.000	0.000
42	A	82	GLU	-1	-0.883	-0.930	11.207	0.813	0.813	0.000	0.000	0.000	0.000
43	A	83	THR	0	-0.055	-0.013	11.661	-0.144	-0.144	0.000	0.000	0.000	0.000
44	A	84	HIS	0	-0.029	-0.011	14.023	-0.046	-0.046	0.000	0.000	0.000	0.000
45	A	85	LEU	0	-0.022	-0.008	17.576	-0.029	-0.029	0.000	0.000	0.000	0.000
46	A	86	ILE	0	-0.015	-0.008	18.881	-0.024	-0.024	0.000	0.000	0.000	0.000
47	A	87	ALA	0	0.010	0.009	22.121	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	88	TRP	0	0.030	0.024	24.085	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	89	THR	0	-0.016	-0.016	26.870	0.012	0.012	0.000	0.000	0.000	0.000
50	A	90	GLY	0	-0.001	-0.001	29.403	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	91	GLU	-1	-0.967	-0.978	32.614	0.093	0.093	0.000	0.000	0.000	0.000
52	A	92	LEU	0	0.013	0.011	34.105	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	117	GLU	-1	-0.874	-0.945	41.833	0.062	0.062	0.000	0.000	0.000	0.000
54	A	118	ASP	-1	-0.835	-0.903	38.214	0.083	0.083	0.000	0.000	0.000	0.000
55	A	119	LYS	1	0.961	0.965	37.078	-0.082	-0.082	0.000	0.000	0.000	0.000
56	A	120	SER	0	0.043	-0.003	36.493	0.005	0.005	0.000	0.000	0.000	0.000
57	A	121	LYS	1	0.779	0.882	33.708	-0.082	-0.082	0.000	0.000	0.000	0.000
58	A	122	ILE	0	-0.034	-0.025	31.688	0.009	0.009	0.000	0.000	0.000	0.000
59	A	123	GLU	-1	-0.835	-0.888	32.549	0.095	0.095	0.000	0.000	0.000	0.000
60	A	124	LYS	1	0.916	0.965	31.698	-0.095	-0.095	0.000	0.000	0.000	0.000
61	A	125	LYS	1	0.824	0.897	25.469	-0.175	-0.175	0.000	0.000	0.000	0.000
62	A	126	LEU	0	0.004	-0.001	28.258	0.014	0.014	0.000	0.000	0.000	0.000
63	A	127	CYS	0	-0.040	-0.026	28.447	0.000	0.000	0.000	0.000	0.000	0.000
64	A	128	ASP	-1	-0.836	-0.899	24.990	0.211	0.211	0.000	0.000	0.000	0.000
65	A	129	ALA	0	-0.075	-0.022	24.154	0.022	0.022	0.000	0.000	0.000	0.000
66	A	130	SER	0	-0.001	0.002	21.440	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	131	GLY	0	-0.057	-0.052	18.800	0.004	0.004	0.000	0.000	0.000	0.000
68	A	132	THR	0	0.074	0.073	15.068	0.010	0.010	0.000	0.000	0.000	0.000
69	A	133	PRO	0	-0.019	-0.010	17.715	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	134	ASN	0	-0.010	-0.024	19.984	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	135	ILE	0	0.057	0.042	19.903	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	136	HIS	1	0.852	0.917	21.670	-0.244	-0.244	0.000	0.000	0.000	0.000
73	A	137	PRO	0	-0.010	0.007	24.574	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	138	VAL	0	0.002	0.002	26.964	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	139	TRP	0	0.004	-0.020	29.402	0.000	0.000	0.000	0.000	0.000	0.000
76	A	140	LEU	0	0.011	-0.012	32.552	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	141	LEU	0	0.017	0.006	35.357	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	142	ARG	1	0.825	0.918	38.475	-0.043	-0.043	0.000	0.000	0.000	0.000
79	A	143	ARG	0	0.156	0.095	39.781	0.000	0.000	0.000	0.000	0.000	0.000
80	A	144	ASP	-1	-0.794	-0.893	41.101	0.040	0.040	0.000	0.000	0.000	0.000
81	A	145	GLN	0	0.080	0.047	36.072	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	146	GLY	0	0.008	-0.004	36.049	0.003	0.003	0.000	0.000	0.000	0.000
83	A	147	ARG	1	0.775	0.872	36.773	-0.036	-0.036	0.000	0.000	0.000	0.000
84	A	148	TRP	0	-0.004	-0.004	33.579	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	149	ARG	1	0.918	0.966	27.996	-0.082	-0.082	0.000	0.000	0.000	0.000
86	A	150	LYS	1	0.808	0.906	33.743	-0.043	-0.043	0.000	0.000	0.000	0.000
87	A	151	TYR	0	0.044	0.025	34.779	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	152	ALA	0	0.039	0.022	30.594	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	153	GLU	-1	-0.734	-0.822	30.091	0.051	0.051	0.000	0.000	0.000	0.000
90	A	154	ASN	0	-0.042	-0.029	33.700	0.000	0.000	0.000	0.000	0.000	0.000
91	A	155	VAL	0	0.000	0.014	36.034	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	156	LEU	0	-0.013	-0.002	31.382	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	157	TRP	0	0.022	0.023	26.902	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	158	PRO	0	-0.021	-0.006	32.092	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	159	VAL	0	0.059	0.040	35.124	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	160	PHE	0	0.017	-0.002	28.071	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	161	HIS	1	0.799	0.907	28.334	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	162	TYR	0	-0.013	0.020	32.653	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	163	ILE	0	-0.023	0.007	34.940	0.000	0.000	0.000	0.000	0.000	0.000
100	A	164	GLN	0	0.038	-0.005	38.060	0.001	0.001	0.000	0.000	0.000	0.000
101	A	165	GLY	0	0.013	0.001	41.140	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	166	GLN	0	0.009	-0.001	44.680	0.000	0.000	0.000	0.000	0.000	0.000
103	A	167	PRO	0	-0.053	-0.035	43.403	0.001	0.001	0.000	0.000	0.000	0.000
104	A	168	SER	0	0.016	0.014	42.273	0.003	0.003	0.000	0.000	0.000	0.000
105	A	169	ASP	-1	-0.897	-0.943	44.268	0.015	0.015	0.000	0.000	0.000	0.000
106	A	170	GLY	0	0.013	0.008	45.306	0.000	0.000	0.000	0.000	0.000	0.000
107	A	171	LYS	1	0.952	0.981	45.429	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	172	ALA	0	-0.019	-0.003	44.905	0.000	0.000	0.000	0.000	0.000	0.000
109	A	173	GLU	-1	-0.825	-0.929	41.211	0.022	0.022	0.000	0.000	0.000	0.000
110	A	174	THR	0	-0.035	-0.017	41.918	0.000	0.000	0.000	0.000	0.000	0.000
111	A	175	ASP	-1	-0.769	-0.873	42.730	0.027	0.027	0.000	0.000	0.000	0.000
112	A	176	ALA	0	-0.031	-0.011	39.256	0.003	0.003	0.000	0.000	0.000	0.000
113	A	177	TRP	0	0.056	0.012	35.743	0.002	0.002	0.000	0.000	0.000	0.000
114	A	178	HIS	0	0.022	-0.002	38.177	0.003	0.003	0.000	0.000	0.000	0.000
115	A	179	ASP	-1	-0.851	-0.912	37.749	0.043	0.043	0.000	0.000	0.000	0.000
116	A	180	TYR	0	-0.013	-0.017	30.076	0.004	0.004	0.000	0.000	0.000	0.000
117	A	181	VAL	0	-0.012	0.002	33.607	0.003	0.003	0.000	0.000	0.000	0.000
118	A	182	LYS	1	0.875	0.913	34.495	-0.037	-0.037	0.000	0.000	0.000	0.000
119	A	183	PHE	0	-0.047	-0.011	27.923	0.005	0.005	0.000	0.000	0.000	0.000
120	A	184	ASN	0	0.002	-0.020	29.533	0.006	0.006	0.000	0.000	0.000	0.000
121	A	185	GLU	-1	-0.864	-0.938	30.535	0.043	0.043	0.000	0.000	0.000	0.000
122	A	186	ALA	0	-0.040	-0.019	32.032	0.003	0.003	0.000	0.000	0.000	0.000
123	A	187	TYR	0	-0.026	-0.050	24.296	0.006	0.006	0.000	0.000	0.000	0.000
124	A	188	LEU	0	0.046	0.034	27.772	0.008	0.008	0.000	0.000	0.000	0.000
125	A	189	ASN	0	-0.029	-0.008	29.462	0.009	0.009	0.000	0.000	0.000	0.000
126	A	190	LYS	1	0.876	0.922	27.695	-0.088	-0.088	0.000	0.000	0.000	0.000
127	A	191	ILE	0	0.052	0.030	23.838	0.010	0.010	0.000	0.000	0.000	0.000
128	A	192	LYS	1	0.838	0.897	26.116	-0.043	-0.043	0.000	0.000	0.000	0.000
129	A	193	SER	0	-0.108	-0.049	28.765	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	194	VAL	0	-0.075	-0.047	23.650	0.005	0.005	0.000	0.000	0.000	0.000
131	A	195	TYR	0	0.001	0.027	21.898	0.009	0.009	0.000	0.000	0.000	0.000
132	A	196	LYS	1	0.909	0.960	21.373	-0.109	-0.109	0.000	0.000	0.000	0.000
133	A	197	PRO	0	-0.018	-0.034	22.367	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	198	GLY	0	-0.003	0.005	21.038	0.000	0.000	0.000	0.000	0.000	0.000
135	A	199	ASP	-1	-0.823	-0.899	18.137	0.157	0.157	0.000	0.000	0.000	0.000
136	A	200	ILE	0	0.012	0.013	13.834	-0.022	-0.022	0.000	0.000	0.000	0.000
137	A	201	ILE	0	-0.048	-0.027	17.156	0.050	0.050	0.000	0.000	0.000	0.000
138	A	202	TRP	0	0.030	0.016	10.686	-0.028	-0.028	0.000	0.000	0.000	0.000
139	A	203	ILE	0	-0.034	-0.017	17.294	0.032	0.032	0.000	0.000	0.000	0.000
140	A	204	HIS	0	0.027	0.018	14.887	-0.047	-0.047	0.000	0.000	0.000	0.000
141	A	205	ASP	-1	-0.750	-0.907	20.357	0.048	0.048	0.000	0.000	0.000	0.000
142	A	206	TYR	0	-0.058	-0.063	23.308	0.002	0.002	0.000	0.000	0.000	0.000
143	A	207	TYR	0	-0.047	-0.058	26.513	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	208	LEU	0	-0.033	-0.006	23.369	0.000	0.000	0.000	0.000	0.000	0.000
145	A	209	LEU	0	-0.003	0.000	26.476	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	210	LEU	0	-0.011	-0.008	28.267	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	211	LEU	0	-0.004	0.011	24.686	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	212	PRO	0	0.020	0.012	24.215	0.003	0.003	0.000	0.000	0.000	0.000
149	A	213	GLN	0	0.011	0.009	26.126	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	214	LEU	0	-0.068	-0.029	29.649	0.000	0.000	0.000	0.000	0.000	0.000
151	A	215	LEU	0	-0.020	-0.016	23.973	0.003	0.003	0.000	0.000	0.000	0.000
152	A	216	ARG	1	0.824	0.896	23.741	0.023	0.023	0.000	0.000	0.000	0.000
153	A	217	MET	0	-0.064	-0.035	28.824	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	218	GLU	-1	-0.856	-0.894	30.128	0.041	0.041	0.000	0.000	0.000	0.000
155	A	219	PHE	0	-0.037	-0.031	26.187	0.003	0.003	0.000	0.000	0.000	0.000
156	A	220	PRO	0	0.008	0.000	27.879	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	221	ASN	0	-0.040	-0.023	25.383	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	222	ALA	0	0.010	0.010	23.231	0.005	0.005	0.000	0.000	0.000	0.000
159	A	223	TYR	0	0.030	0.023	18.350	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	224	ILE	0	-0.009	-0.006	19.596	0.029	0.029	0.000	0.000	0.000	0.000
161	A	225	GLY	0	0.054	0.036	17.758	-0.024	-0.024	0.000	0.000	0.000	0.000
162	A	226	PHE	0	-0.031	-0.027	18.838	0.033	0.033	0.000	0.000	0.000	0.000
163	A	227	PHE	0	-0.002	0.009	16.183	-0.017	-0.017	0.000	0.000	0.000	0.000
164	A	228	LEU	0	-0.041	-0.011	19.237	0.024	0.024	0.000	0.000	0.000	0.000
165	A	229	HIS	0	-0.029	-0.032	16.180	-0.027	-0.027	0.000	0.000	0.000	0.000
166	A	230	VAL	0	-0.085	-0.044	21.177	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	231	PRO	0	-0.033	-0.018	24.606	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	232	PHE	0	0.080	0.042	26.639	0.006	0.006	0.000	0.000	0.000	0.000
169	A	233	PRO	0	-0.034	-0.003	28.230	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	234	SER	0	0.070	0.019	32.050	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	235	SER	0	0.047	-0.021	34.107	0.003	0.003	0.000	0.000	0.000	0.000
172	A	236	GLU	-1	-0.868	-0.893	36.530	-0.020	-0.020	0.000	0.000	0.000	0.000
173	A	237	TYR	0	0.015	-0.001	36.383	0.002	0.002	0.000	0.000	0.000	0.000
174	A	238	PHE	0	0.008	0.000	32.371	0.003	0.003	0.000	0.000	0.000	0.000
175	A	239	ARG	1	0.862	0.893	36.246	0.020	0.020	0.000	0.000	0.000	0.000
176	A	240	CYS	0	-0.042	0.002	39.628	0.001	0.001	0.000	0.000	0.000	0.000
177	A	241	LEU	0	0.021	0.033	34.657	0.002	0.002	0.000	0.000	0.000	0.000
178	A	242	SER	0	0.012	-0.012	39.160	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	243	LYS	1	0.881	0.956	37.483	-0.014	-0.014	0.000	0.000	0.000	0.000
180	A	244	ARG	1	0.914	0.965	36.178	0.006	0.006	0.000	0.000	0.000	0.000
181	A	245	SER	0	0.053	0.012	35.395	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	246	GLN	0	0.050	0.024	35.580	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	247	LEU	0	-0.026	-0.014	32.286	0.002	0.002	0.000	0.000	0.000	0.000
184	A	248	LEU	0	-0.017	-0.013	30.785	0.001	0.001	0.000	0.000	0.000	0.000
185	A	249	ASP	-1	-0.803	-0.876	30.932	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	250	GLY	0	-0.001	0.003	30.645	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	251	MET	0	-0.037	-0.015	26.682	0.001	0.001	0.000	0.000	0.000	0.000
188	A	252	LEU	0	-0.004	-0.011	26.263	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	253	GLY	0	0.049	0.044	27.676	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	254	ALA	0	-0.038	-0.013	22.060	0.004	0.004	0.000	0.000	0.000	0.000
191	A	255	ASP	-1	-0.784	-0.866	20.787	-0.048	-0.048	0.000	0.000	0.000	0.000
192	A	256	LYS	1	0.794	0.883	16.844	0.213	0.213	0.000	0.000	0.000	0.000
193	A	257	ILE	0	-0.021	-0.008	20.222	0.023	0.023	0.000	0.000	0.000	0.000
194	A	258	GLY	0	0.034	0.020	18.110	-0.019	-0.019	0.000	0.000	0.000	0.000
195	A	259	PHE	0	-0.039	-0.029	19.175	0.032	0.032	0.000	0.000	0.000	0.000
196	A	260	GLN	0	0.079	0.036	17.396	-0.040	-0.040	0.000	0.000	0.000	0.000
197	A	261	SER	0	-0.012	-0.031	20.053	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	262	ASP	-1	-0.764	-0.868	22.671	-0.086	-0.086	0.000	0.000	0.000	0.000
199	A	263	SER	0	-0.050	-0.018	24.586	0.008	0.008	0.000	0.000	0.000	0.000
200	A	264	PHE	0	-0.014	-0.015	23.518	0.007	0.007	0.000	0.000	0.000	0.000
201	A	265	GLN	0	0.102	0.074	22.506	0.001	0.001	0.000	0.000	0.000	0.000
202	A	266	ARG	1	0.900	0.928	25.767	0.076	0.076	0.000	0.000	0.000	0.000
203	A	267	HIS	0	-0.093	-0.042	29.224	0.003	0.003	0.000	0.000	0.000	0.000
204	A	268	PHE	0	0.092	0.040	27.442	0.005	0.005	0.000	0.000	0.000	0.000
205	A	269	ILE	0	0.039	0.028	27.048	0.005	0.005	0.000	0.000	0.000	0.000
206	A	270	SER	0	-0.053	-0.041	30.644	0.004	0.004	0.000	0.000	0.000	0.000
207	A	271	CYS	0	-0.077	-0.033	32.498	0.005	0.005	0.000	0.000	0.000	0.000
208	A	272	CYS	0	-0.020	-0.001	30.810	0.004	0.004	0.000	0.000	0.000	0.000
209	A	273	ALA	0	0.047	0.044	33.590	0.002	0.002	0.000	0.000	0.000	0.000
210	A	274	ARG	1	0.857	0.922	36.618	0.035	0.035	0.000	0.000	0.000	0.000
211	A	275	VAL	0	-0.099	-0.047	36.671	0.003	0.003	0.000	0.000	0.000	0.000
212	A	276	LEU	0	-0.029	-0.010	34.318	0.004	0.004	0.000	0.000	0.000	0.000
213	A	277	GLY	0	0.002	0.004	38.022	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	278	CYS	0	-0.063	-0.014	33.446	0.000	0.000	0.000	0.000	0.000	0.000
215	A	279	GLU	-1	-0.888	-0.926	35.086	-0.050	-0.050	0.000	0.000	0.000	0.000
216	A	280	VAL	0	-0.039	-0.030	31.502	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	281	ASN	0	0.000	-0.007	28.173	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	282	ARG	1	0.812	0.856	24.117	0.133	0.133	0.000	0.000	0.000	0.000
219	A	283	ASP	-1	-0.743	-0.826	23.153	-0.145	-0.145	0.000	0.000	0.000	0.000
220	A	284	SER	0	-0.049	-0.027	24.238	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	285	VAL	0	0.004	-0.007	26.775	0.007	0.007	0.000	0.000	0.000	0.000
222	A	286	SER	0	-0.044	-0.021	28.948	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	287	ALA	0	0.041	0.001	31.612	0.004	0.004	0.000	0.000	0.000	0.000
224	A	288	TYR	0	-0.049	-0.061	30.936	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	289	GLY	0	-0.009	0.009	34.100	0.001	0.001	0.000	0.000	0.000	0.000
226	A	290	THR	0	-0.004	0.006	28.379	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	291	THR	0	0.002	-0.004	26.538	0.000	0.000	0.000	0.000	0.000	0.000
228	A	292	ILE	0	0.047	0.055	24.313	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	293	SER	0	0.011	0.037	20.834	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	294	VAL	0	-0.049	-0.041	22.395	0.012	0.012	0.000	0.000	0.000	0.000
231	A	295	GLU	-1	-0.806	-0.898	15.978	-0.252	-0.252	0.000	0.000	0.000	0.000
232	A	296	THR	0	-0.045	-0.036	19.543	0.028	0.028	0.000	0.000	0.000	0.000
233	A	297	LEU	0	0.028	0.020	11.910	-0.021	-0.021	0.000	0.000	0.000	0.000
234	A	298	PRO	0	-0.009	-0.003	15.439	0.030	0.030	0.000	0.000	0.000	0.000
235	A	299	ILE	0	-0.055	-0.020	12.958	-0.035	-0.035	0.000	0.000	0.000	0.000
236	A	300	GLY	0	0.050	0.037	11.346	-0.020	-0.020	0.000	0.000	0.000	0.000
237	A	301	ILE	0	-0.043	-0.046	12.250	0.071	0.071	0.000	0.000	0.000	0.000
238	A	302	ASP	-1	-0.808	-0.896	10.163	0.423	0.423	0.000	0.000	0.000	0.000
239	A	303	THR	0	0.023	-0.015	10.848	0.010	0.010	0.000	0.000	0.000	0.000
240	A	304	GLU	-1	-0.859	-0.907	7.420	0.422	0.422	0.000	0.000	0.000	0.000
241	A	305	LYS	1	0.900	0.938	11.900	-0.306	-0.306	0.000	0.000	0.000	0.000
242	A	306	ILE	0	-0.039	-0.023	13.862	-0.028	-0.028	0.000	0.000	0.000	0.000
243	A	307	GLU	-1	-0.700	-0.839	15.357	-0.030	-0.030	0.000	0.000	0.000	0.000
244	A	308	HIS	0	-0.017	-0.016	15.768	-0.015	-0.015	0.000	0.000	0.000	0.000
245	A	309	ASP	-1	-0.845	-0.915	17.424	0.209	0.209	0.000	0.000	0.000	0.000
246	A	310	ALA	0	-0.007	0.001	19.666	-0.011	-0.011	0.000	0.000	0.000	0.000
247	A	311	PHE	0	-0.037	-0.040	20.313	-0.014	-0.014	0.000	0.000	0.000	0.000
248	A	312	SER	0	-0.027	0.010	20.380	-0.011	-0.011	0.000	0.000	0.000	0.000
249	A	313	SER	0	-0.028	-0.049	22.345	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	314	GLU	-1	-0.890	-0.918	23.501	0.095	0.095	0.000	0.000	0.000	0.000
251	A	315	LEU	0	-0.059	-0.012	20.812	0.006	0.006	0.000	0.000	0.000	0.000
252	A	316	GLY	0	0.070	0.031	25.362	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	317	VAL	0	-0.066	-0.032	24.325	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	318	GLU	-1	-0.758	-0.858	27.479	0.031	0.031	0.000	0.000	0.000	0.000
255	A	319	GLU	-1	-0.924	-0.954	29.704	0.060	0.060	0.000	0.000	0.000	0.000
256	A	320	LYS	1	0.879	0.936	28.656	-0.090	-0.090	0.000	0.000	0.000	0.000
257	A	321	VAL	0	0.005	0.005	28.268	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	322	GLN	0	-0.009	-0.021	31.500	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	323	ALA	0	-0.001	0.009	34.680	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	324	LEU	0	0.005	0.006	32.003	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	325	LYS	1	0.884	0.948	31.943	-0.017	-0.017	0.000	0.000	0.000	0.000
262	A	326	GLN	0	-0.052	-0.023	36.749	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	327	VAL	0	-0.009	-0.006	38.928	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	328	TYR	0	0.009	-0.004	37.009	0.000	0.000	0.000	0.000	0.000	0.000
265	A	329	LYS	1	0.862	0.928	40.178	-0.018	-0.018	0.000	0.000	0.000	0.000
266	A	330	GLY	0	-0.032	-0.017	41.733	0.000	0.000	0.000	0.000	0.000	0.000
267	A	331	LYS	1	0.827	0.917	41.315	-0.012	-0.012	0.000	0.000	0.000	0.000
268	A	332	LYS	1	0.853	0.925	36.838	0.000	0.000	0.000	0.000	0.000	0.000
269	A	333	LEU	0	0.008	0.000	34.082	0.001	0.001	0.000	0.000	0.000	0.000
270	A	334	ILE	0	0.009	0.018	33.596	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	335	VAL	0	-0.008	-0.008	29.280	0.003	0.003	0.000	0.000	0.000	0.000
272	A	336	GLY	0	0.005	-0.002	28.933	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	337	ARG	1	0.843	0.921	21.887	-0.072	-0.072	0.000	0.000	0.000	0.000
274	A	338	ASP	-1	-0.830	-0.887	27.349	0.021	0.021	0.000	0.000	0.000	0.000
275	A	339	ARG	1	0.909	0.941	27.749	-0.056	-0.056	0.000	0.000	0.000	0.000
276	A	340	LEU	0	0.013	0.014	30.963	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	341	ASP	-1	-0.851	-0.957	32.302	0.026	0.026	0.000	0.000	0.000	0.000
278	A	342	LYS	1	0.860	0.923	34.433	-0.018	-0.018	0.000	0.000	0.000	0.000
279	A	343	VAL	0	-0.025	-0.009	29.989	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	344	ARG	1	0.839	0.890	23.994	-0.027	-0.027	0.000	0.000	0.000	0.000
281	A	345	GLY	0	0.053	0.050	31.252	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	346	VAL	0	0.020	0.011	33.225	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	347	ILE	0	-0.041	-0.013	35.462	0.000	0.000	0.000	0.000	0.000	0.000
284	A	348	GLN	0	0.018	0.009	36.719	0.001	0.001	0.000	0.000	0.000	0.000
285	A	349	LYS	1	0.790	0.909	30.893	-0.014	-0.014	0.000	0.000	0.000	0.000
286	A	350	LEU	0	-0.025	0.003	36.854	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	351	GLU	-1	-0.779	-0.895	40.141	0.001	0.001	0.000	0.000	0.000	0.000
288	A	352	GLY	0	0.013	-0.005	39.739	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	353	PHE	0	0.019	0.002	39.289	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	354	GLU	-1	-0.847	-0.920	41.139	0.004	0.004	0.000	0.000	0.000	0.000
291	A	355	ILE	0	-0.015	-0.010	44.206	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	356	PHE	0	-0.002	-0.001	41.381	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	357	LEU	0	0.038	0.025	43.803	0.000	0.000	0.000	0.000	0.000	0.000
294	A	358	ASP	-1	-0.807	-0.854	46.186	0.000	0.000	0.000	0.000	0.000	0.000
295	A	359	MET	0	-0.075	-0.034	46.256	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	360	TYR	0	0.002	0.014	43.997	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	361	PRO	0	-0.019	-0.024	47.494	0.001	0.001	0.000	0.000	0.000	0.000
298	A	362	GLU	-1	-0.879	-0.940	46.144	-0.006	-0.006	0.000	0.000	0.000	0.000
299	A	363	TRP	0	-0.002	-0.023	41.134	0.002	0.002	0.000	0.000	0.000	0.000
300	A	364	ARG	1	0.853	0.928	44.846	0.003	0.003	0.000	0.000	0.000	0.000
301	A	365	GLU	-1	-0.891	-0.939	47.217	0.007	0.007	0.000	0.000	0.000	0.000
302	A	366	THR	0	-0.026	-0.017	44.111	0.002	0.002	0.000	0.000	0.000	0.000
303	A	367	VAL	0	-0.003	0.007	39.220	0.000	0.000	0.000	0.000	0.000	0.000
304	A	368	VAL	0	-0.047	-0.026	38.736	0.001	0.001	0.000	0.000	0.000	0.000
305	A	369	LEU	0	-0.018	0.012	35.791	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	370	ILE	0	0.004	-0.005	33.955	0.002	0.002	0.000	0.000	0.000	0.000
307	A	371	GLN	0	-0.038	-0.041	31.243	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	372	VAL	0	0.040	0.024	29.699	0.001	0.001	0.000	0.000	0.000	0.000
309	A	373	SER	0	-0.006	-0.023	31.657	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	374	SER	0	-0.025	-0.022	29.985	0.008	0.008	0.000	0.000	0.000	0.000
311	A	375	PRO	0	0.045	0.030	32.078	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	376	GLY	0	0.019	0.009	32.471	0.003	0.003	0.000	0.000	0.000	0.000
313	A	377	TYR	0	-0.046	-0.032	29.374	0.000	0.000	0.000	0.000	0.000	0.000
314	A	378	SER	0	0.057	0.021	35.695	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	379	HIS	0	0.045	0.039	38.229	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	380	SER	0	0.029	0.002	36.650	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	381	ALA	0	0.063	0.040	38.632	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	382	ASN	0	0.005	0.001	41.922	0.000	0.000	0.000	0.000	0.000	0.000
319	A	383	VAL	0	-0.022	-0.008	37.142	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	384	GLU	-1	-0.843	-0.919	39.447	0.032	0.032	0.000	0.000	0.000	0.000
321	A	385	THR	0	-0.028	-0.013	40.726	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	386	ARG	1	0.905	0.936	42.902	-0.006	-0.006	0.000	0.000	0.000	0.000
323	A	387	VAL	0	-0.013	-0.004	38.167	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	388	THR	0	0.027	0.000	41.433	0.000	0.000	0.000	0.000	0.000	0.000
325	A	389	GLU	-1	-0.867	-0.905	43.876	0.008	0.008	0.000	0.000	0.000	0.000
326	A	390	ILE	0	0.010	-0.001	42.534	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	391	ILE	0	-0.007	-0.002	39.736	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	392	SER	0	-0.054	-0.039	44.052	0.000	0.000	0.000	0.000	0.000	0.000
329	A	393	ARG	1	0.743	0.854	46.887	-0.007	-0.007	0.000	0.000	0.000	0.000
330	A	394	ILE	0	0.027	0.009	43.121	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	395	ASN	0	-0.006	-0.022	43.716	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	396	SER	0	-0.040	-0.020	47.490	0.000	0.000	0.000	0.000	0.000	0.000
333	A	397	LYS	1	0.766	0.893	49.948	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	398	TYR	0	-0.038	-0.063	47.664	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	399	GLY	0	0.027	0.012	48.759	0.000	0.000	0.000	0.000	0.000	0.000
336	A	400	ASN	0	-0.062	-0.045	49.377	0.000	0.000	0.000	0.000	0.000	0.000
337	A	401	LEU	0	-0.001	-0.011	50.054	0.001	0.001	0.000	0.000	0.000	0.000
338	A	402	ASN	0	-0.033	0.000	49.249	0.002	0.002	0.000	0.000	0.000	0.000
339	A	403	HIS	0	0.003	0.025	43.695	0.001	0.001	0.000	0.000	0.000	0.000
340	A	404	THR	0	0.001	-0.001	43.945	0.000	0.000	0.000	0.000	0.000	0.000
341	A	405	PRO	0	-0.004	0.016	42.958	0.001	0.001	0.000	0.000	0.000	0.000
342	A	406	VAL	0	0.008	0.010	39.149	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	407	LEU	0	0.007	0.020	38.380	0.001	0.001	0.000	0.000	0.000	0.000
344	A	408	HIS	0	0.033	0.023	36.762	0.001	0.001	0.000	0.000	0.000	0.000
345	A	409	TYR	0	0.024	0.003	34.505	0.001	0.001	0.000	0.000	0.000	0.000
346	A	410	GLN	0	0.001	-0.010	34.356	0.001	0.001	0.000	0.000	0.000	0.000
347	A	411	MET	0	-0.007	0.012	34.633	0.002	0.002	0.000	0.000	0.000	0.000
348	A	412	ARG	1	0.851	0.906	29.436	-0.098	-0.098	0.000	0.000	0.000	0.000
349	A	413	VAL	0	0.027	0.029	28.580	0.000	0.000	0.000	0.000	0.000	0.000
350	A	414	ALA	0	0.006	0.010	28.163	0.008	0.008	0.000	0.000	0.000	0.000
351	A	415	LYS	1	0.813	0.879	22.653	-0.164	-0.164	0.000	0.000	0.000	0.000
352	A	416	GLU	-1	-0.736	-0.887	24.617	0.102	0.102	0.000	0.000	0.000	0.000
353	A	417	GLU	-1	-0.886	-0.933	25.614	0.061	0.061	0.000	0.000	0.000	0.000
354	A	418	TYR	0	-0.051	-0.044	22.359	-0.013	-0.013	0.000	0.000	0.000	0.000
355	A	419	LEU	0	0.030	0.008	20.620	-0.009	-0.009	0.000	0.000	0.000	0.000
356	A	420	ALA	0	0.017	0.013	24.629	-0.009	-0.009	0.000	0.000	0.000	0.000
357	A	421	LEU	0	-0.019	-0.020	27.914	-0.008	-0.008	0.000	0.000	0.000	0.000
358	A	422	LEU	0	-0.033	-0.017	23.046	-0.007	-0.007	0.000	0.000	0.000	0.000
359	A	423	ARG	1	0.810	0.891	24.193	-0.050	-0.050	0.000	0.000	0.000	0.000
360	A	424	VAL	0	-0.109	-0.045	27.085	-0.006	-0.006	0.000	0.000	0.000	0.000
361	A	425	ALA	0	-0.005	0.012	29.360	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	426	ASP	-1	-0.796	-0.878	30.992	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	427	LEU	0	-0.010	-0.010	31.498	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	428	ALA	0	0.006	0.030	27.775	0.006	0.006	0.000	0.000	0.000	0.000
365	A	429	LEU	0	0.018	0.009	29.727	-0.005	-0.005	0.000	0.000	0.000	0.000
366	A	430	ILE	0	-0.039	-0.013	26.309	0.006	0.006	0.000	0.000	0.000	0.000
367	A	431	THR	0	0.041	-0.013	29.763	-0.005	-0.005	0.000	0.000	0.000	0.000
368	A	432	SER	0	-0.047	-0.052	27.846	0.002	0.002	0.000	0.000	0.000	0.000
369	A	433	VAL	0	0.025	0.045	30.848	-0.005	-0.005	0.000	0.000	0.000	0.000
370	A	434	ARG	1	0.835	0.904	30.115	0.014	0.014	0.000	0.000	0.000	0.000
371	A	435	ASP	-1	-0.818	-0.863	25.493	0.003	0.003	0.000	0.000	0.000	0.000
372	A	436	GLY	0	0.057	0.033	23.155	-0.008	-0.008	0.000	0.000	0.000	0.000
373	A	437	MET	0	0.050	0.027	18.275	-0.012	-0.012	0.000	0.000	0.000	0.000
374	A	438	ASN	0	-0.005	0.012	21.582	0.019	0.019	0.000	0.000	0.000	0.000
375	A	439	THR	0	0.057	0.031	17.549	-0.015	-0.015	0.000	0.000	0.000	0.000
376	A	440	THR	0	0.015	0.009	20.015	0.001	0.001	0.000	0.000	0.000	0.000
377	A	441	SER	0	-0.018	-0.026	22.287	-0.006	-0.006	0.000	0.000	0.000	0.000
378	A	442	LEU	0	0.020	0.010	16.353	-0.007	-0.007	0.000	0.000	0.000	0.000
379	A	443	GLU	-1	-0.774	-0.886	18.515	0.086	0.086	0.000	0.000	0.000	0.000
380	A	444	PHE	0	0.013	0.003	19.645	0.003	0.003	0.000	0.000	0.000	0.000
381	A	445	VAL	0	0.034	0.031	20.010	0.001	0.001	0.000	0.000	0.000	0.000
382	A	446	ILE	0	-0.045	-0.001	15.005	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	447	CYS	0	-0.077	-0.040	19.250	0.008	0.008	0.000	0.000	0.000	0.000
384	A	448	GLN	0	0.041	0.020	22.440	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	449	LYS	1	0.802	0.919	17.859	0.034	0.034	0.000	0.000	0.000	0.000
386	A	450	TYR	0	-0.027	-0.010	20.166	-0.010	-0.010	0.000	0.000	0.000	0.000
387	A	451	ASN	0	-0.067	-0.041	25.836	0.002	0.002	0.000	0.000	0.000	0.000
388	A	452	ASN	0	-0.048	-0.036	26.437	-0.006	-0.006	0.000	0.000	0.000	0.000
389	A	453	SER	0	-0.052	-0.054	28.039	-0.004	-0.004	0.000	0.000	0.000	0.000
390	A	454	PRO	0	0.033	0.031	27.884	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	455	LEU	0	-0.008	-0.008	24.092	0.007	0.007	0.000	0.000	0.000	0.000
392	A	456	ILE	0	-0.010	0.005	28.104	-0.005	-0.005	0.000	0.000	0.000	0.000
393	A	457	LEU	0	-0.023	-0.024	24.758	0.006	0.006	0.000	0.000	0.000	0.000
394	A	458	SER	0	-0.010	-0.018	28.945	-0.004	-0.004	0.000	0.000	0.000	0.000
395	A	459	GLU	-1	-0.839	-0.931	28.923	-0.037	-0.037	0.000	0.000	0.000	0.000
396	A	460	PHE	0	-0.045	-0.022	30.120	-0.004	-0.004	0.000	0.000	0.000	0.000
397	A	461	THR	0	-0.097	-0.070	25.152	0.002	0.002	0.000	0.000	0.000	0.000
398	A	462	GLY	0	0.048	0.026	23.521	-0.008	-0.008	0.000	0.000	0.000	0.000
399	A	463	THR	0	0.052	0.007	20.728	-0.013	-0.013	0.000	0.000	0.000	0.000
400	A	464	ALA	0	0.017	0.019	22.379	-0.012	-0.012	0.000	0.000	0.000	0.000
401	A	465	THR	0	-0.070	-0.039	21.589	-0.006	-0.006	0.000	0.000	0.000	0.000
402	A	466	VAL	0	-0.036	-0.019	17.590	-0.017	-0.017	0.000	0.000	0.000	0.000
403	A	467	LEU	0	0.001	0.007	19.345	-0.015	-0.015	0.000	0.000	0.000	0.000
404	A	468	LYS	1	0.977	0.970	22.093	0.140	0.140	0.000	0.000	0.000	0.000
405	A	469	ASP	-1	-0.855	-0.910	23.618	-0.103	-0.103	0.000	0.000	0.000	0.000
406	A	470	ALA	0	-0.012	0.009	25.290	0.006	0.006	0.000	0.000	0.000	0.000
407	A	471	ILE	0	0.031	0.013	26.961	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	472	MET	0	-0.045	-0.008	26.027	0.007	0.007	0.000	0.000	0.000	0.000
409	A	473	VAL	0	0.022	0.013	31.224	0.002	0.002	0.000	0.000	0.000	0.000
410	A	474	ASN	0	0.027	0.012	33.459	0.003	0.003	0.000	0.000	0.000	0.000
411	A	475	PRO	0	-0.028	-0.016	33.930	0.002	0.002	0.000	0.000	0.000	0.000
412	A	476	TRP	0	-0.029	-0.028	36.131	0.005	0.005	0.000	0.000	0.000	0.000
413	A	477	ASP	-1	-0.827	-0.902	39.444	-0.016	-0.016	0.000	0.000	0.000	0.000
414	A	478	SER	0	0.015	-0.001	40.535	0.000	0.000	0.000	0.000	0.000	0.000
415	A	479	VAL	0	0.024	0.005	41.902	0.001	0.001	0.000	0.000	0.000	0.000
416	A	480	GLY	0	0.043	0.034	40.860	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	481	VAL	0	-0.012	-0.002	36.662	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	482	ALA	0	-0.006	0.001	38.840	0.000	0.000	0.000	0.000	0.000	0.000
419	A	483	LYS	1	0.871	0.937	41.394	0.016	0.016	0.000	0.000	0.000	0.000
420	A	484	THR	0	0.008	-0.009	34.940	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	485	ILE	0	-0.019	-0.015	36.524	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	486	ASN	0	-0.003	0.000	37.752	0.002	0.002	0.000	0.000	0.000	0.000
423	A	487	ASP	-1	-0.868	-0.936	38.381	-0.021	-0.021	0.000	0.000	0.000	0.000
424	A	488	ALA	0	-0.030	-0.023	33.804	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	489	LEU	0	-0.068	-0.036	35.285	0.000	0.000	0.000	0.000	0.000	0.000
426	A	490	MET	0	-0.045	-0.012	37.480	0.001	0.001	0.000	0.000	0.000	0.000
427	A	491	LEU	0	-0.046	0.007	32.851	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	492	SER	0	-0.033	-0.053	36.516	0.002	0.002	0.000	0.000	0.000	0.000
429	A	493	THR	0	0.011	-0.021	33.338	-0.002	-0.002	0.000	0.000	0.000	0.000
430	A	494	LYS	1	0.969	0.986	32.105	0.049	0.049	0.000	0.000	0.000	0.000
431	A	495	GLU	-1	-0.801	-0.843	31.381	-0.040	-0.040	0.000	0.000	0.000	0.000
432	A	496	LYS	1	0.924	0.977	30.329	0.012	0.012	0.000	0.000	0.000	0.000
433	A	497	VAL	0	0.017	0.009	27.333	-0.003	-0.003	0.000	0.000	0.000	0.000
434	A	498	SER	0	-0.085	-0.052	26.505	-0.007	-0.007	0.000	0.000	0.000	0.000
435	A	499	LEU	0	-0.008	0.001	25.919	-0.009	-0.009	0.000	0.000	0.000	0.000
436	A	500	GLU	-1	-0.818	-0.935	23.895	-0.046	-0.046	0.000	0.000	0.000	0.000
437	A	501	SER	0	-0.061	-0.028	22.005	-0.003	-0.003	0.000	0.000	0.000	0.000
438	A	502	LYS	1	0.891	0.932	20.854	0.090	0.090	0.000	0.000	0.000	0.000
439	A	503	LEU	0	-0.033	-0.017	20.524	-0.016	-0.016	0.000	0.000	0.000	0.000
440	A	504	TYR	0	0.047	-0.008	16.394	-0.021	-0.021	0.000	0.000	0.000	0.000
441	A	505	GLU	-1	-0.886	-0.935	16.236	-0.155	-0.155	0.000	0.000	0.000	0.000
442	A	506	LYS	1	0.852	0.940	15.370	0.153	0.153	0.000	0.000	0.000	0.000
443	A	507	VAL	0	-0.018	-0.015	14.729	-0.017	-0.017	0.000	0.000	0.000	0.000
444	A	508	LEU	0	-0.023	-0.022	12.496	-0.022	-0.022	0.000	0.000	0.000	0.000
445	A	509	SER	0	-0.097	-0.047	10.752	-0.070	-0.070	0.000	0.000	0.000	0.000
446	A	510	ASN	0	-0.064	-0.030	9.914	-0.167	-0.167	0.000	0.000	0.000	0.000
447	A	511	THR	0	0.062	0.042	6.416	0.050	0.050	0.000	0.000	0.000	0.000
448	A	512	VAL	0	-0.073	-0.040	8.444	-0.096	-0.096	0.000	0.000	0.000	0.000
449	A	513	GLN	0	0.011	-0.022	3.660	-0.345	-0.210	0.001	-0.023	-0.112	0.000
450	A	514	ASN	0	-0.008	0.006	4.483	-0.599	-0.562	-0.001	-0.024	-0.012	0.000
451	A	515	TRP	0	0.012	0.006	5.718	-0.017	-0.017	0.000	0.000	0.000	0.000
452	A	516	THR	0	-0.039	-0.023	6.738	-0.014	-0.014	0.000	0.000	0.000	0.000
453	A	517	SER	0	-0.009	-0.011	3.920	0.442	0.864	0.000	-0.210	-0.212	0.000
454	A	518	THR	0	0.020	-0.005	6.119	0.014	0.014	0.000	0.000	0.000	0.000
455	A	519	PHE	0	0.034	0.003	8.839	0.092	0.092	0.000	0.000	0.000	0.000
456	A	520	ILE	0	-0.036	-0.011	8.740	0.068	0.068	0.000	0.000	0.000	0.000
457	A	521	CYS	0	-0.030	-0.015	8.590	-0.071	-0.071	0.000	0.000	0.000	0.000
458	A	522	ASP	-1	-0.815	-0.916	10.968	-0.307	-0.307	0.000	0.000	0.000	0.000
459	A	523	ILE	0	-0.071	-0.042	14.087	0.057	0.057	0.000	0.000	0.000	0.000
460	A	524	LEU	0	-0.035	-0.016	12.041	0.028	0.028	0.000	0.000	0.000	0.000
461	A	525	SER	0	-0.043	-0.002	14.705	0.016	0.016	0.000	0.000	0.000	0.000
462	A	526	HIS	0	-0.019	-0.021	16.455	0.008	0.008	0.000	0.000	0.000	0.000
463	A	527	SER	0	-0.040	-0.012	19.006	0.019	0.019	0.000	0.000	0.000	0.000
464	A	528	ILE	0	-0.075	-0.028	17.615	0.012	0.012	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)