FMO DATABASE

FMODB ID: QV5LY

Calculation Name: 4PER-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4PER

Chain ID: A

ChEMBL ID:

UniProt ID: P27043

Base Structure: X-ray

Registration Date: 2023-09-23

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	460
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8111431.711503
FMO2-HF: Nuclear repulsion	7927647.198411
FMO2-HF: Total energy	-183784.513092
FMO2-MP2: Total energy	-184295.918553

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:-3:TYR)

Summations of interaction energy for fragment #1(A:-3:TYR)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-2.465	-0.909	-0.016	-0.725	-0.815	0.003

Interaction energy analysis for fragmet #1(A:-3:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.018

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	GLN	0	0.019	-0.003	3.867	-0.387	1.169	-0.016	-0.725	-0.815	0.003
4	A	0	GLY	0	0.034	0.031	6.165	0.229	0.229	0.000	0.000	0.000	0.000
5	A	1	MET	0	-0.025	-0.019	9.151	-0.168	-0.168	0.000	0.000	0.000	0.000
6	A	2	ASP	-1	-0.781	-0.857	10.388	-0.655	-0.655	0.000	0.000	0.000	0.000
7	A	3	LEU	0	-0.036	-0.033	12.177	0.075	0.075	0.000	0.000	0.000	0.000
8	A	4	ASP	-1	-0.830	-0.893	14.812	-0.413	-0.413	0.000	0.000	0.000	0.000
9	A	5	ILE	0	-0.029	-0.015	16.579	0.024	0.024	0.000	0.000	0.000	0.000
10	A	6	GLN	0	0.022	-0.002	20.174	-0.030	-0.030	0.000	0.000	0.000	0.000
11	A	7	CYS	0	-0.052	-0.033	22.600	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	8	GLU	-1	-0.773	-0.844	22.958	-0.159	-0.159	0.000	0.000	0.000	0.000
13	A	9	GLU	-1	-0.931	-0.966	26.790	-0.092	-0.092	0.000	0.000	0.000	0.000
14	A	10	ILE	0	-0.038	-0.019	24.887	0.006	0.006	0.000	0.000	0.000	0.000
15	A	11	ASN	0	-0.002	-0.002	28.495	0.013	0.013	0.000	0.000	0.000	0.000
16	A	12	PRO	0	0.034	-0.003	29.659	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	13	SER	0	-0.060	-0.030	29.658	0.004	0.004	0.000	0.000	0.000	0.000
18	A	14	ARG	1	0.863	0.886	22.136	0.144	0.144	0.000	0.000	0.000	0.000
19	A	15	TRP	0	-0.019	-0.020	25.157	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	16	ALA	0	0.037	0.017	26.164	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	17	GLU	-1	-0.890	-0.940	24.425	-0.038	-0.038	0.000	0.000	0.000	0.000
22	A	18	LEU	0	0.011	0.000	21.478	0.000	0.000	0.000	0.000	0.000	0.000
23	A	19	LEU	0	-0.009	-0.007	21.814	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	20	SER	0	-0.047	-0.025	22.908	0.005	0.005	0.000	0.000	0.000	0.000
25	A	21	THR	0	-0.030	-0.009	17.158	0.014	0.014	0.000	0.000	0.000	0.000
26	A	22	MET	0	0.030	0.006	18.182	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	23	LYS	1	0.803	0.912	19.228	0.021	0.021	0.000	0.000	0.000	0.000
28	A	24	SER	0	-0.021	-0.006	16.282	0.034	0.034	0.000	0.000	0.000	0.000
29	A	25	CYS	0	-0.071	-0.001	14.481	0.002	0.002	0.000	0.000	0.000	0.000
30	A	26	SER	0	-0.016	0.001	9.716	0.084	0.084	0.000	0.000	0.000	0.000
31	A	27	THR	0	-0.080	-0.075	11.606	0.003	0.003	0.000	0.000	0.000	0.000
32	A	28	ILE	0	0.008	-0.003	14.071	0.008	0.008	0.000	0.000	0.000	0.000
33	A	29	ARG	1	0.707	0.818	17.247	0.370	0.370	0.000	0.000	0.000	0.000
34	A	30	LEU	0	0.025	0.004	18.969	0.008	0.008	0.000	0.000	0.000	0.000
35	A	31	ASP	-1	-0.768	-0.863	21.572	-0.241	-0.241	0.000	0.000	0.000	0.000
36	A	32	ASP	-1	-0.761	-0.878	23.539	-0.171	-0.171	0.000	0.000	0.000	0.000
37	A	33	CYS	0	-0.127	-0.029	24.429	0.005	0.005	0.000	0.000	0.000	0.000
38	A	34	ASN	0	-0.031	-0.021	27.088	0.020	0.020	0.000	0.000	0.000	0.000
39	A	35	LEU	0	-0.039	0.001	25.911	0.012	0.012	0.000	0.000	0.000	0.000
40	A	36	SER	0	0.027	0.010	30.396	0.004	0.004	0.000	0.000	0.000	0.000
41	A	37	SER	0	0.034	-0.003	32.159	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	38	SER	0	-0.052	-0.033	33.382	0.001	0.001	0.000	0.000	0.000	0.000
43	A	39	ASN	0	0.075	0.045	29.132	0.004	0.004	0.000	0.000	0.000	0.000
44	A	40	CYS	0	0.019	0.011	28.743	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	41	LYS	1	0.956	0.992	29.318	0.041	0.041	0.000	0.000	0.000	0.000
46	A	42	ASP	-1	-0.820	-0.886	28.128	-0.056	-0.056	0.000	0.000	0.000	0.000
47	A	43	LEU	0	0.039	0.013	23.305	0.003	0.003	0.000	0.000	0.000	0.000
48	A	44	SER	0	-0.097	-0.045	25.247	0.001	0.001	0.000	0.000	0.000	0.000
49	A	45	SER	0	-0.014	-0.019	27.228	0.008	0.008	0.000	0.000	0.000	0.000
50	A	46	ILE	0	-0.022	-0.005	21.392	0.010	0.010	0.000	0.000	0.000	0.000
51	A	47	ILE	0	-0.003	0.001	22.477	0.002	0.002	0.000	0.000	0.000	0.000
52	A	48	HIS	0	-0.082	-0.031	23.165	0.010	0.010	0.000	0.000	0.000	0.000
53	A	49	THR	0	-0.029	-0.032	24.175	0.009	0.009	0.000	0.000	0.000	0.000
54	A	50	ASN	0	0.000	0.004	16.912	0.028	0.028	0.000	0.000	0.000	0.000
55	A	51	PRO	0	-0.016	-0.008	18.325	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	52	SER	0	-0.079	-0.046	13.622	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	53	LEU	0	0.034	0.035	14.137	-0.054	-0.054	0.000	0.000	0.000	0.000
58	A	54	LYS	1	0.851	0.928	11.003	0.323	0.323	0.000	0.000	0.000	0.000
59	A	55	GLU	-1	-0.830	-0.910	13.233	-0.479	-0.479	0.000	0.000	0.000	0.000
60	A	56	LEU	0	0.015	0.013	16.445	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	57	LYS	1	0.849	0.928	14.261	0.498	0.498	0.000	0.000	0.000	0.000
62	A	58	LEU	0	0.037	-0.001	20.827	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	59	ASN	0	0.066	0.041	23.586	0.024	0.024	0.000	0.000	0.000	0.000
64	A	60	ASN	0	0.024	0.013	25.669	0.007	0.007	0.000	0.000	0.000	0.000
65	A	61	ASN	0	-0.012	-0.006	25.949	0.012	0.012	0.000	0.000	0.000	0.000
66	A	62	GLU	-1	-0.846	-0.901	29.931	-0.093	-0.093	0.000	0.000	0.000	0.000
67	A	63	LEU	0	-0.048	-0.044	27.857	0.009	0.009	0.000	0.000	0.000	0.000
68	A	64	GLY	0	0.074	0.036	32.573	0.009	0.009	0.000	0.000	0.000	0.000
69	A	65	ASP	-1	-0.759	-0.831	34.204	-0.079	-0.079	0.000	0.000	0.000	0.000
70	A	66	ALA	0	0.017	0.016	35.481	0.000	0.000	0.000	0.000	0.000	0.000
71	A	67	GLY	0	0.074	0.025	33.044	0.003	0.003	0.000	0.000	0.000	0.000
72	A	68	ILE	0	0.015	0.022	29.981	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	69	GLU	-1	-0.921	-0.963	31.800	-0.052	-0.052	0.000	0.000	0.000	0.000
74	A	70	TYR	0	-0.094	-0.043	33.094	0.006	0.006	0.000	0.000	0.000	0.000
75	A	71	LEU	0	0.021	0.021	25.667	0.004	0.004	0.000	0.000	0.000	0.000
76	A	72	CYS	0	-0.010	-0.032	28.804	0.000	0.000	0.000	0.000	0.000	0.000
77	A	73	LYS	1	0.831	0.914	30.387	0.057	0.057	0.000	0.000	0.000	0.000
78	A	74	GLY	0	0.023	0.026	28.277	0.007	0.007	0.000	0.000	0.000	0.000
79	A	75	LEU	0	0.016	0.012	24.236	0.004	0.004	0.000	0.000	0.000	0.000
80	A	76	LEU	0	-0.050	-0.018	27.535	0.003	0.003	0.000	0.000	0.000	0.000
81	A	77	THR	0	-0.054	-0.036	29.182	0.009	0.009	0.000	0.000	0.000	0.000
82	A	78	PRO	0	0.021	-0.009	26.834	0.001	0.001	0.000	0.000	0.000	0.000
83	A	79	SER	0	0.005	0.008	23.219	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	80	CYS	0	0.017	0.022	22.531	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	81	SER	0	-0.017	0.012	19.370	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	82	LEU	0	-0.018	-0.003	18.588	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	83	GLN	0	0.002	0.001	14.609	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	84	LYS	1	0.834	0.924	13.868	0.384	0.384	0.000	0.000	0.000	0.000
89	A	85	LEU	0	0.022	0.015	19.182	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	86	TRP	0	-0.077	-0.051	17.488	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	87	LEU	0	0.025	0.000	23.198	0.001	0.001	0.000	0.000	0.000	0.000
92	A	88	GLN	0	-0.022	-0.007	25.614	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	89	ASN	0	0.003	-0.006	27.920	0.001	0.001	0.000	0.000	0.000	0.000
94	A	90	CYS	0	-0.057	-0.018	28.892	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	91	ASN	0	-0.054	-0.039	31.492	0.009	0.009	0.000	0.000	0.000	0.000
96	A	92	LEU	0	-0.048	-0.007	30.670	0.007	0.007	0.000	0.000	0.000	0.000
97	A	93	THR	0	0.017	-0.043	35.237	0.001	0.001	0.000	0.000	0.000	0.000
98	A	94	SER	0	0.028	-0.011	37.244	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	95	ALA	0	-0.026	0.002	39.090	0.002	0.002	0.000	0.000	0.000	0.000
100	A	96	SER	0	0.034	-0.029	33.693	0.001	0.001	0.000	0.000	0.000	0.000
101	A	97	CYS	0	-0.072	-0.001	34.562	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	98	GLU	-1	-0.761	-0.841	35.709	-0.047	-0.047	0.000	0.000	0.000	0.000
103	A	99	THR	0	-0.005	0.006	32.346	0.004	0.004	0.000	0.000	0.000	0.000
104	A	100	LEU	0	0.031	0.003	29.212	0.001	0.001	0.000	0.000	0.000	0.000
105	A	101	ARG	1	0.795	0.878	31.586	0.047	0.047	0.000	0.000	0.000	0.000
106	A	102	SER	0	-0.050	-0.037	33.688	0.005	0.005	0.000	0.000	0.000	0.000
107	A	103	VAL	0	0.013	0.001	27.528	0.003	0.003	0.000	0.000	0.000	0.000
108	A	104	LEU	0	-0.007	-0.010	27.697	0.002	0.002	0.000	0.000	0.000	0.000
109	A	105	SER	0	-0.070	-0.060	29.739	0.005	0.005	0.000	0.000	0.000	0.000
110	A	106	ALA	0	-0.044	-0.008	30.031	0.007	0.007	0.000	0.000	0.000	0.000
111	A	107	GLN	0	-0.007	-0.007	24.695	0.009	0.009	0.000	0.000	0.000	0.000
112	A	108	PRO	0	-0.038	-0.022	25.178	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	109	SER	0	-0.024	-0.021	20.371	0.005	0.005	0.000	0.000	0.000	0.000
114	A	110	LEU	0	-0.013	0.004	20.480	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	111	THR	0	-0.067	-0.045	18.712	0.004	0.004	0.000	0.000	0.000	0.000
116	A	112	GLU	-1	-0.799	-0.916	18.243	-0.290	-0.290	0.000	0.000	0.000	0.000
117	A	113	LEU	0	0.010	0.010	21.444	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	114	HIS	1	0.821	0.908	20.485	0.230	0.230	0.000	0.000	0.000	0.000
119	A	115	VAL	0	0.037	0.010	25.272	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	116	GLY	0	0.074	0.057	28.416	0.011	0.011	0.000	0.000	0.000	0.000
121	A	117	ASP	-1	-0.849	-0.934	30.016	-0.160	-0.160	0.000	0.000	0.000	0.000
122	A	118	ASN	0	-0.003	-0.005	30.577	0.007	0.007	0.000	0.000	0.000	0.000
123	A	119	LYS	1	0.891	0.947	34.496	0.090	0.090	0.000	0.000	0.000	0.000
124	A	120	LEU	0	-0.045	-0.029	32.944	0.007	0.007	0.000	0.000	0.000	0.000
125	A	121	GLY	0	0.073	0.038	37.422	0.007	0.007	0.000	0.000	0.000	0.000
126	A	122	THR	0	-0.004	-0.019	39.202	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	123	ALA	0	-0.006	-0.003	40.786	0.001	0.001	0.000	0.000	0.000	0.000
128	A	124	GLY	0	0.071	0.020	38.619	0.002	0.002	0.000	0.000	0.000	0.000
129	A	125	VAL	0	0.031	0.007	34.558	0.001	0.001	0.000	0.000	0.000	0.000
130	A	126	LYS	1	0.853	0.924	36.841	0.056	0.056	0.000	0.000	0.000	0.000
131	A	127	VAL	0	-0.024	0.000	37.718	0.003	0.003	0.000	0.000	0.000	0.000
132	A	128	LEU	0	0.002	-0.001	31.203	0.002	0.002	0.000	0.000	0.000	0.000
133	A	129	CYS	0	-0.031	-0.021	34.157	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	130	GLN	0	-0.004	-0.006	35.764	0.003	0.003	0.000	0.000	0.000	0.000
135	A	131	GLY	0	0.009	0.009	33.720	0.004	0.004	0.000	0.000	0.000	0.000
136	A	132	LEU	0	-0.032	-0.013	29.747	0.001	0.001	0.000	0.000	0.000	0.000
137	A	133	MET	0	-0.023	-0.025	32.498	0.003	0.003	0.000	0.000	0.000	0.000
138	A	134	ASN	0	0.018	0.045	32.712	0.009	0.009	0.000	0.000	0.000	0.000
139	A	135	PRO	0	0.041	0.014	32.228	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	136	ASN	0	-0.064	-0.039	30.149	0.006	0.006	0.000	0.000	0.000	0.000
141	A	137	CYS	0	0.007	0.034	27.905	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	138	LYS	1	0.864	0.923	24.006	0.033	0.033	0.000	0.000	0.000	0.000
143	A	139	LEU	0	0.025	0.011	23.951	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	140	GLN	0	0.021	0.019	19.340	0.011	0.011	0.000	0.000	0.000	0.000
145	A	141	LYS	1	0.823	0.923	18.090	0.260	0.260	0.000	0.000	0.000	0.000
146	A	142	LEU	0	0.004	-0.004	23.666	0.001	0.001	0.000	0.000	0.000	0.000
147	A	143	GLN	0	-0.060	-0.046	25.632	0.004	0.004	0.000	0.000	0.000	0.000
148	A	144	LEU	0	0.025	-0.006	27.552	0.004	0.004	0.000	0.000	0.000	0.000
149	A	145	GLU	-1	-0.735	-0.865	27.740	-0.168	-0.168	0.000	0.000	0.000	0.000
150	A	146	TYR	0	0.036	0.016	31.960	0.003	0.003	0.000	0.000	0.000	0.000
151	A	147	CYS	0	-0.085	-0.009	32.989	0.003	0.003	0.000	0.000	0.000	0.000
152	A	148	GLU	-1	-0.856	-0.928	35.722	-0.079	-0.079	0.000	0.000	0.000	0.000
153	A	149	LEU	0	-0.058	-0.017	35.320	0.007	0.007	0.000	0.000	0.000	0.000
154	A	150	THR	0	0.018	0.004	39.718	0.000	0.000	0.000	0.000	0.000	0.000
155	A	151	ALA	0	0.050	0.013	42.419	0.001	0.001	0.000	0.000	0.000	0.000
156	A	152	ASP	-1	-0.851	-0.923	43.489	-0.055	-0.055	0.000	0.000	0.000	0.000
157	A	153	ILE	0	-0.028	-0.014	38.093	0.003	0.003	0.000	0.000	0.000	0.000
158	A	154	VAL	0	0.011	0.005	39.485	0.000	0.000	0.000	0.000	0.000	0.000
159	A	155	GLU	-1	-0.958	-0.963	40.206	-0.046	-0.046	0.000	0.000	0.000	0.000
160	A	156	ALA	0	0.000	-0.003	39.489	0.002	0.002	0.000	0.000	0.000	0.000
161	A	157	LEU	0	0.048	0.015	34.115	0.000	0.000	0.000	0.000	0.000	0.000
162	A	158	ASN	0	0.005	-0.015	36.103	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	159	ALA	0	0.014	0.006	37.855	0.002	0.002	0.000	0.000	0.000	0.000
164	A	160	ALA	0	-0.020	-0.023	33.802	0.002	0.002	0.000	0.000	0.000	0.000
165	A	161	LEU	0	-0.007	-0.007	32.049	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	162	GLN	0	-0.057	-0.031	33.589	0.003	0.003	0.000	0.000	0.000	0.000
167	A	163	ALA	0	-0.049	-0.001	34.381	0.004	0.004	0.000	0.000	0.000	0.000
168	A	164	LYS	1	0.807	0.913	28.519	0.059	0.059	0.000	0.000	0.000	0.000
169	A	165	PRO	0	0.024	0.010	29.791	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	166	THR	0	-0.043	-0.044	25.026	0.003	0.003	0.000	0.000	0.000	0.000
171	A	167	LEU	0	-0.068	-0.026	24.757	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	168	LYS	1	0.868	0.951	20.908	0.104	0.104	0.000	0.000	0.000	0.000
173	A	169	GLU	-1	-0.795	-0.899	20.373	-0.250	-0.250	0.000	0.000	0.000	0.000
174	A	170	LEU	0	0.007	0.000	25.010	0.008	0.008	0.000	0.000	0.000	0.000
175	A	171	SER	0	0.003	0.011	27.378	0.002	0.002	0.000	0.000	0.000	0.000
176	A	172	LEU	0	0.021	-0.012	29.263	0.005	0.005	0.000	0.000	0.000	0.000
177	A	173	SER	0	0.044	0.028	30.793	0.009	0.009	0.000	0.000	0.000	0.000
178	A	174	ASN	0	0.004	0.011	32.826	0.002	0.002	0.000	0.000	0.000	0.000
179	A	175	ASN	0	-0.021	-0.021	34.686	0.006	0.006	0.000	0.000	0.000	0.000
180	A	176	THR	0	0.022	0.018	38.287	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	177	LEU	0	-0.042	-0.024	37.257	0.006	0.006	0.000	0.000	0.000	0.000
182	A	178	GLY	0	0.045	0.021	41.811	0.005	0.005	0.000	0.000	0.000	0.000
183	A	179	ASP	-1	-0.718	-0.814	43.502	-0.077	-0.077	0.000	0.000	0.000	0.000
184	A	180	THR	0	-0.027	-0.026	44.514	0.000	0.000	0.000	0.000	0.000	0.000
185	A	181	ALA	0	0.037	0.032	42.658	0.002	0.002	0.000	0.000	0.000	0.000
186	A	182	VAL	0	0.072	0.030	38.853	0.000	0.000	0.000	0.000	0.000	0.000
187	A	183	LYS	1	0.787	0.893	40.550	0.061	0.061	0.000	0.000	0.000	0.000
188	A	184	GLN	0	-0.035	-0.016	42.584	0.000	0.000	0.000	0.000	0.000	0.000
189	A	185	LEU	0	0.044	0.039	35.460	0.002	0.002	0.000	0.000	0.000	0.000
190	A	186	CYS	0	-0.059	-0.025	38.024	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	187	ARG	1	0.836	0.909	38.863	0.050	0.050	0.000	0.000	0.000	0.000
192	A	188	GLY	0	0.047	0.027	38.864	0.002	0.002	0.000	0.000	0.000	0.000
193	A	189	LEU	0	-0.005	-0.011	32.855	0.001	0.001	0.000	0.000	0.000	0.000
194	A	190	VAL	0	-0.059	-0.035	35.274	0.000	0.000	0.000	0.000	0.000	0.000
195	A	191	GLU	-1	-0.906	-0.944	37.689	-0.046	-0.046	0.000	0.000	0.000	0.000
196	A	192	ALA	0	0.021	0.031	34.022	0.004	0.004	0.000	0.000	0.000	0.000
197	A	193	SER	0	-0.051	-0.043	33.386	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	194	CYS	0	-0.049	0.004	29.284	0.003	0.003	0.000	0.000	0.000	0.000
199	A	195	ASP	-1	-0.866	-0.927	26.830	-0.066	-0.066	0.000	0.000	0.000	0.000
200	A	196	LEU	0	-0.049	-0.028	26.437	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	197	GLU	-1	-0.863	-0.932	21.552	-0.142	-0.142	0.000	0.000	0.000	0.000
202	A	198	LEU	0	-0.043	-0.010	23.190	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	199	LEU	0	-0.013	-0.012	26.427	0.009	0.009	0.000	0.000	0.000	0.000
204	A	200	HIS	0	-0.029	-0.027	25.340	0.002	0.002	0.000	0.000	0.000	0.000
205	A	201	LEU	0	0.010	-0.019	30.187	0.006	0.006	0.000	0.000	0.000	0.000
206	A	202	GLU	-1	-0.739	-0.865	31.353	-0.159	-0.159	0.000	0.000	0.000	0.000
207	A	203	ASN	0	0.020	0.028	34.330	0.007	0.007	0.000	0.000	0.000	0.000
208	A	204	CYS	0	-0.058	-0.024	36.136	0.001	0.001	0.000	0.000	0.000	0.000
209	A	205	GLY	0	0.005	0.001	38.912	0.006	0.006	0.000	0.000	0.000	0.000
210	A	206	ILE	0	-0.069	-0.027	38.027	0.005	0.005	0.000	0.000	0.000	0.000
211	A	207	THR	0	0.046	-0.020	42.064	0.000	0.000	0.000	0.000	0.000	0.000
212	A	208	SER	0	0.037	-0.011	43.910	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	209	ASP	-1	-0.907	-0.933	45.908	-0.060	-0.060	0.000	0.000	0.000	0.000
214	A	210	SER	0	-0.011	-0.029	42.482	0.001	0.001	0.000	0.000	0.000	0.000
215	A	211	CYS	0	0.003	0.017	41.390	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	212	ARG	1	0.841	0.892	41.711	0.059	0.059	0.000	0.000	0.000	0.000
217	A	213	ASP	-1	-0.833	-0.902	42.419	-0.061	-0.061	0.000	0.000	0.000	0.000
218	A	214	ILE	0	0.094	0.039	36.523	0.000	0.000	0.000	0.000	0.000	0.000
219	A	215	SER	0	-0.036	-0.042	37.708	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	216	ALA	0	-0.001	0.009	39.180	0.001	0.001	0.000	0.000	0.000	0.000
221	A	217	VAL	0	0.012	0.024	34.153	0.002	0.002	0.000	0.000	0.000	0.000
222	A	218	LEU	0	0.018	0.005	33.192	0.000	0.000	0.000	0.000	0.000	0.000
223	A	219	SER	0	-0.041	-0.028	35.004	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	220	SER	0	-0.091	-0.059	36.726	0.007	0.007	0.000	0.000	0.000	0.000
225	A	221	LYS	1	0.843	0.938	31.362	0.076	0.076	0.000	0.000	0.000	0.000
226	A	222	PRO	0	-0.033	-0.020	30.392	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	223	SER	0	-0.019	-0.019	27.107	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	224	LEU	0	-0.044	-0.007	26.589	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	225	LEU	0	-0.016	-0.008	22.268	0.001	0.001	0.000	0.000	0.000	0.000
230	A	226	ASP	-1	-0.864	-0.932	24.631	-0.225	-0.225	0.000	0.000	0.000	0.000
231	A	227	LEU	0	0.012	0.007	26.862	0.013	0.013	0.000	0.000	0.000	0.000
232	A	228	ALA	0	0.011	0.015	28.918	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	229	VAL	0	-0.014	-0.031	30.992	0.007	0.007	0.000	0.000	0.000	0.000
234	A	230	GLY	0	0.067	0.035	33.594	0.008	0.008	0.000	0.000	0.000	0.000
235	A	231	ASP	-1	-0.831	-0.918	35.232	-0.109	-0.109	0.000	0.000	0.000	0.000
236	A	232	ASN	0	-0.055	-0.034	36.939	0.010	0.010	0.000	0.000	0.000	0.000
237	A	233	LYS	1	0.792	0.916	40.102	0.103	0.103	0.000	0.000	0.000	0.000
238	A	234	ILE	0	-0.044	-0.036	39.570	0.006	0.006	0.000	0.000	0.000	0.000
239	A	235	GLY	0	0.061	0.046	43.613	0.005	0.005	0.000	0.000	0.000	0.000
240	A	236	ASP	-1	-0.784	-0.885	44.155	-0.087	-0.087	0.000	0.000	0.000	0.000
241	A	237	THR	0	-0.031	-0.019	45.291	0.000	0.000	0.000	0.000	0.000	0.000
242	A	238	GLY	0	0.061	0.017	44.231	0.002	0.002	0.000	0.000	0.000	0.000
243	A	239	LEU	0	0.027	0.034	38.780	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	240	ALA	0	0.020	0.003	41.472	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	241	LEU	0	-0.051	-0.029	43.620	0.002	0.002	0.000	0.000	0.000	0.000
246	A	242	LEU	0	0.045	0.042	37.626	0.001	0.001	0.000	0.000	0.000	0.000
247	A	243	CYS	0	-0.040	-0.021	39.029	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	244	GLN	0	-0.063	-0.028	39.891	0.001	0.001	0.000	0.000	0.000	0.000
249	A	245	GLY	0	0.018	0.014	38.514	0.003	0.003	0.000	0.000	0.000	0.000
250	A	246	LEU	0	0.025	0.006	33.824	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	247	LEU	0	-0.015	-0.017	35.260	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	248	HIS	0	0.016	0.036	37.275	0.000	0.000	0.000	0.000	0.000	0.000
253	A	249	PRO	0	0.012	0.000	35.815	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	250	ASN	0	-0.015	-0.016	34.193	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	251	CYS	0	0.002	0.049	32.554	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	252	LYS	1	0.819	0.892	27.570	0.093	0.093	0.000	0.000	0.000	0.000
257	A	253	ILE	0	0.031	0.016	27.484	-0.008	-0.008	0.000	0.000	0.000	0.000
258	A	254	GLN	0	-0.004	0.002	22.312	-0.015	-0.015	0.000	0.000	0.000	0.000
259	A	255	LYS	1	0.844	0.914	20.279	0.301	0.301	0.000	0.000	0.000	0.000
260	A	256	LEU	0	-0.002	-0.009	26.697	0.014	0.014	0.000	0.000	0.000	0.000
261	A	257	TRP	0	-0.016	-0.009	26.038	0.000	0.000	0.000	0.000	0.000	0.000
262	A	258	LEU	0	-0.005	-0.019	31.466	0.009	0.009	0.000	0.000	0.000	0.000
263	A	259	TRP	0	-0.008	-0.009	31.914	0.007	0.007	0.000	0.000	0.000	0.000
264	A	260	ASP	-1	-0.744	-0.849	35.675	-0.108	-0.108	0.000	0.000	0.000	0.000
265	A	261	CYS	0	-0.078	-0.033	37.842	0.003	0.003	0.000	0.000	0.000	0.000
266	A	262	ASP	-1	-0.891	-0.958	40.565	-0.084	-0.084	0.000	0.000	0.000	0.000
267	A	263	LEU	0	-0.080	-0.026	39.032	0.005	0.005	0.000	0.000	0.000	0.000
268	A	264	THR	0	-0.007	-0.052	43.143	0.000	0.000	0.000	0.000	0.000	0.000
269	A	265	SER	0	0.048	0.019	43.916	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	266	ALA	0	-0.058	-0.023	45.323	0.000	0.000	0.000	0.000	0.000	0.000
271	A	267	SER	0	0.022	-0.010	41.647	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	268	CYS	0	-0.001	0.030	40.853	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	269	LYS	1	0.885	0.959	41.328	0.075	0.075	0.000	0.000	0.000	0.000
274	A	270	ASP	-1	-0.915	-0.952	41.934	-0.081	-0.081	0.000	0.000	0.000	0.000
275	A	271	LEU	0	0.063	0.029	36.248	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	272	SER	0	0.031	-0.004	37.131	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	273	ARG	1	0.942	0.986	38.188	0.074	0.074	0.000	0.000	0.000	0.000
278	A	274	VAL	0	0.004	0.003	34.002	0.001	0.001	0.000	0.000	0.000	0.000
279	A	275	PHE	0	0.009	-0.005	33.436	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	276	SER	0	-0.001	0.005	33.545	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	277	THR	0	-0.088	-0.062	35.618	0.004	0.004	0.000	0.000	0.000	0.000
282	A	278	LYS	1	0.734	0.850	32.080	0.107	0.107	0.000	0.000	0.000	0.000
283	A	279	GLU	-1	-0.807	-0.872	28.759	-0.125	-0.125	0.000	0.000	0.000	0.000
284	A	280	THR	0	-0.067	-0.040	26.578	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	281	LEU	0	-0.032	0.001	26.126	-0.012	-0.012	0.000	0.000	0.000	0.000
286	A	282	LEU	0	-0.027	-0.005	21.357	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	283	GLU	-1	-0.797	-0.878	21.771	-0.322	-0.322	0.000	0.000	0.000	0.000
288	A	284	VAL	0	-0.004	-0.010	26.264	0.016	0.016	0.000	0.000	0.000	0.000
289	A	285	SER	0	-0.012	0.008	29.378	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	286	LEU	0	0.012	-0.019	31.210	0.008	0.008	0.000	0.000	0.000	0.000
291	A	287	ILE	0	-0.006	0.011	31.247	0.006	0.006	0.000	0.000	0.000	0.000
292	A	288	ASP	-1	-0.862	-0.910	35.362	-0.113	-0.113	0.000	0.000	0.000	0.000
293	A	289	ASN	0	0.024	-0.006	37.831	0.009	0.009	0.000	0.000	0.000	0.000
294	A	290	ASN	0	0.042	0.042	41.014	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	291	LEU	0	-0.020	-0.030	38.306	0.005	0.005	0.000	0.000	0.000	0.000
296	A	292	ARG	1	0.879	0.930	42.916	0.093	0.093	0.000	0.000	0.000	0.000
297	A	293	ASP	-1	-0.740	-0.838	43.382	-0.101	-0.101	0.000	0.000	0.000	0.000
298	A	294	SER	0	0.028	0.007	43.647	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	295	GLY	0	0.029	0.000	43.395	0.002	0.002	0.000	0.000	0.000	0.000
300	A	296	MET	0	0.019	0.009	35.126	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	297	GLU	-1	-0.874	-0.957	39.652	-0.094	-0.094	0.000	0.000	0.000	0.000
302	A	298	MET	0	-0.072	-0.023	41.585	0.001	0.001	0.000	0.000	0.000	0.000
303	A	299	LEU	0	0.025	0.019	36.545	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	300	CYS	0	-0.037	-0.018	36.980	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	301	GLN	0	-0.053	-0.012	38.057	0.000	0.000	0.000	0.000	0.000	0.000
306	A	302	ALA	0	0.035	0.019	37.115	0.000	0.000	0.000	0.000	0.000	0.000
307	A	303	LEU	0	-0.026	-0.009	31.797	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	304	LYS	1	0.834	0.912	33.822	0.106	0.106	0.000	0.000	0.000	0.000
309	A	305	ASP	-1	-0.896	-0.933	35.729	-0.096	-0.096	0.000	0.000	0.000	0.000
310	A	306	PRO	0	-0.023	-0.017	32.701	-0.008	-0.008	0.000	0.000	0.000	0.000
311	A	307	LYS	1	0.823	0.885	30.994	0.091	0.091	0.000	0.000	0.000	0.000
312	A	308	ALA	0	0.067	0.046	30.800	-0.006	-0.006	0.000	0.000	0.000	0.000
313	A	309	HIS	1	0.759	0.856	25.852	0.153	0.153	0.000	0.000	0.000	0.000
314	A	310	LEU	0	0.040	0.031	25.925	-0.014	-0.014	0.000	0.000	0.000	0.000
315	A	311	GLN	0	0.021	0.017	20.024	-0.007	-0.007	0.000	0.000	0.000	0.000
316	A	312	GLU	-1	-0.794	-0.889	22.872	-0.323	-0.323	0.000	0.000	0.000	0.000
317	A	313	LEU	0	-0.022	-0.009	26.014	0.015	0.015	0.000	0.000	0.000	0.000
318	A	314	TRP	0	-0.062	-0.047	24.735	0.007	0.007	0.000	0.000	0.000	0.000
319	A	315	VAL	0	0.029	-0.022	30.844	0.009	0.009	0.000	0.000	0.000	0.000
320	A	316	ARG	1	0.898	0.929	32.567	0.165	0.165	0.000	0.000	0.000	0.000
321	A	317	GLU	-1	-0.808	-0.887	35.107	-0.128	-0.128	0.000	0.000	0.000	0.000
322	A	318	CYS	0	-0.063	-0.011	37.475	0.004	0.004	0.000	0.000	0.000	0.000
323	A	319	GLY	0	-0.008	-0.009	40.029	0.006	0.006	0.000	0.000	0.000	0.000
324	A	320	LEU	0	-0.079	-0.037	38.425	0.006	0.006	0.000	0.000	0.000	0.000
325	A	321	THR	0	-0.016	-0.053	42.530	0.001	0.001	0.000	0.000	0.000	0.000
326	A	322	ALA	0	0.073	0.014	42.824	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	323	ALA	0	-0.084	-0.018	44.295	0.000	0.000	0.000	0.000	0.000	0.000
328	A	324	CYS	0	-0.003	0.000	41.293	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	325	CYS	0	-0.013	0.023	39.752	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	326	LYS	1	0.881	0.918	39.789	0.093	0.093	0.000	0.000	0.000	0.000
331	A	327	ALA	0	0.015	0.017	40.872	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	328	VAL	0	0.089	0.017	35.308	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	329	SER	0	-0.024	-0.016	36.005	-0.008	-0.008	0.000	0.000	0.000	0.000
334	A	330	SER	0	-0.044	-0.048	36.476	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	331	VAL	0	-0.067	-0.021	32.700	0.002	0.002	0.000	0.000	0.000	0.000
336	A	332	LEU	0	-0.020	-0.003	31.127	-0.005	-0.005	0.000	0.000	0.000	0.000
337	A	333	SER	0	-0.020	-0.012	31.983	-0.005	-0.005	0.000	0.000	0.000	0.000
338	A	334	VAL	0	-0.044	-0.035	33.526	0.000	0.000	0.000	0.000	0.000	0.000
339	A	335	ASN	0	-0.055	-0.035	29.211	-0.013	-0.013	0.000	0.000	0.000	0.000
340	A	336	LYS	1	0.908	0.951	25.976	0.159	0.159	0.000	0.000	0.000	0.000
341	A	337	HIS	0	-0.020	0.008	24.980	-0.029	-0.029	0.000	0.000	0.000	0.000
342	A	338	LEU	0	0.002	0.013	24.662	-0.021	-0.021	0.000	0.000	0.000	0.000
343	A	339	GLN	0	-0.096	-0.064	20.264	-0.032	-0.032	0.000	0.000	0.000	0.000
344	A	340	VAL	0	0.004	0.018	22.380	-0.010	-0.010	0.000	0.000	0.000	0.000
345	A	341	LEU	0	-0.013	0.001	25.518	0.018	0.018	0.000	0.000	0.000	0.000
346	A	342	HIS	1	0.831	0.925	25.073	0.263	0.263	0.000	0.000	0.000	0.000
347	A	343	ILE	0	0.012	-0.002	30.416	0.007	0.007	0.000	0.000	0.000	0.000
348	A	344	GLY	0	0.082	0.042	33.517	0.010	0.010	0.000	0.000	0.000	0.000
349	A	345	GLU	-1	-0.801	-0.893	35.278	-0.141	-0.141	0.000	0.000	0.000	0.000
350	A	346	ASN	0	-0.066	-0.029	37.306	0.012	0.012	0.000	0.000	0.000	0.000
351	A	347	LYS	1	0.855	0.915	40.430	0.094	0.094	0.000	0.000	0.000	0.000
352	A	348	LEU	0	-0.040	-0.037	37.504	0.005	0.005	0.000	0.000	0.000	0.000
353	A	349	GLY	0	0.037	0.015	41.969	0.005	0.005	0.000	0.000	0.000	0.000
354	A	350	ASN	0	-0.018	-0.016	41.796	-0.008	-0.008	0.000	0.000	0.000	0.000
355	A	351	ALA	0	0.062	0.035	42.030	-0.003	-0.003	0.000	0.000	0.000	0.000
356	A	352	GLY	0	0.033	0.013	42.075	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	353	VAL	0	0.048	0.019	36.391	-0.005	-0.005	0.000	0.000	0.000	0.000
358	A	354	GLU	-1	-0.824	-0.924	37.980	-0.107	-0.107	0.000	0.000	0.000	0.000
359	A	355	ILE	0	-0.030	-0.008	39.721	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	356	LEU	0	-0.021	-0.004	35.142	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	357	CYS	0	-0.037	-0.021	35.214	-0.009	-0.009	0.000	0.000	0.000	0.000
362	A	358	GLU	-1	-0.854	-0.901	35.870	-0.102	-0.102	0.000	0.000	0.000	0.000
363	A	359	GLY	0	0.005	0.003	35.502	0.001	0.001	0.000	0.000	0.000	0.000
364	A	360	LEU	0	0.020	-0.014	30.081	-0.006	-0.006	0.000	0.000	0.000	0.000
365	A	361	LEU	0	0.002	-0.002	31.133	-0.010	-0.010	0.000	0.000	0.000	0.000
366	A	362	HIS	0	-0.021	0.028	32.943	0.003	0.003	0.000	0.000	0.000	0.000
367	A	363	PRO	0	-0.017	-0.029	29.976	-0.012	-0.012	0.000	0.000	0.000	0.000
368	A	364	ASN	0	-0.040	-0.024	28.327	-0.017	-0.017	0.000	0.000	0.000	0.000
369	A	365	CYS	0	-0.007	0.051	28.267	-0.011	-0.011	0.000	0.000	0.000	0.000
370	A	366	ASN	0	0.015	-0.023	23.646	-0.014	-0.014	0.000	0.000	0.000	0.000
371	A	367	ILE	0	-0.026	-0.006	23.891	-0.022	-0.022	0.000	0.000	0.000	0.000
372	A	368	HIS	0	-0.003	0.009	19.900	0.012	0.012	0.000	0.000	0.000	0.000
373	A	369	SER	0	-0.019	-0.028	22.738	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	370	LEU	0	0.010	-0.004	24.606	0.015	0.015	0.000	0.000	0.000	0.000
375	A	371	TRP	0	-0.070	-0.048	24.211	0.011	0.011	0.000	0.000	0.000	0.000
376	A	372	LEU	0	-0.005	-0.023	30.138	0.009	0.009	0.000	0.000	0.000	0.000
377	A	373	GLY	0	0.063	0.037	32.946	0.009	0.009	0.000	0.000	0.000	0.000
378	A	374	ASN	0	-0.081	-0.052	34.631	0.007	0.007	0.000	0.000	0.000	0.000
379	A	375	CYS	0	-0.034	-0.008	37.675	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	376	ASP	-1	-0.820	-0.888	39.611	-0.096	-0.096	0.000	0.000	0.000	0.000
381	A	377	ILE	0	-0.024	0.004	36.568	0.005	0.005	0.000	0.000	0.000	0.000
382	A	378	THR	0	0.035	-0.006	41.224	0.000	0.000	0.000	0.000	0.000	0.000
383	A	379	ALA	0	0.065	0.025	41.513	-0.004	-0.004	0.000	0.000	0.000	0.000
384	A	380	ALA	0	-0.077	-0.027	42.607	0.000	0.000	0.000	0.000	0.000	0.000
385	A	381	CYS	0	-0.003	-0.002	39.673	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	382	CYS	0	-0.043	0.005	37.886	-0.007	-0.007	0.000	0.000	0.000	0.000
387	A	383	ALA	0	0.031	0.026	37.820	-0.004	-0.004	0.000	0.000	0.000	0.000
388	A	384	THR	0	-0.020	-0.018	38.216	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	385	LEU	0	0.034	0.007	34.078	-0.006	-0.006	0.000	0.000	0.000	0.000
390	A	386	ALA	0	0.042	0.030	33.844	-0.010	-0.010	0.000	0.000	0.000	0.000
391	A	387	ASN	0	-0.029	-0.018	34.063	-0.006	-0.006	0.000	0.000	0.000	0.000
392	A	388	VAL	0	0.019	0.010	30.930	-0.005	-0.005	0.000	0.000	0.000	0.000
393	A	389	MET	0	0.003	0.016	29.541	-0.009	-0.009	0.000	0.000	0.000	0.000
394	A	390	VAL	0	-0.047	-0.005	29.184	-0.010	-0.010	0.000	0.000	0.000	0.000
395	A	391	THR	0	-0.050	-0.026	30.396	0.002	0.002	0.000	0.000	0.000	0.000
396	A	392	LYS	1	0.804	0.907	27.242	0.202	0.202	0.000	0.000	0.000	0.000
397	A	393	GLN	0	-0.064	-0.055	24.397	-0.023	-0.023	0.000	0.000	0.000	0.000
398	A	394	ASN	0	-0.011	-0.003	22.264	-0.007	-0.007	0.000	0.000	0.000	0.000
399	A	395	LEU	0	0.011	0.011	22.804	-0.020	-0.020	0.000	0.000	0.000	0.000
400	A	396	THR	0	0.003	-0.001	19.296	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	397	GLU	-1	-0.764	-0.855	22.270	-0.362	-0.362	0.000	0.000	0.000	0.000
402	A	398	LEU	0	-0.021	-0.018	24.207	0.013	0.013	0.000	0.000	0.000	0.000
403	A	399	ASP	-1	-0.782	-0.868	27.922	-0.194	-0.194	0.000	0.000	0.000	0.000
404	A	400	LEU	0	-0.014	-0.018	29.742	0.009	0.009	0.000	0.000	0.000	0.000
405	A	401	SER	0	0.025	0.004	31.395	0.010	0.010	0.000	0.000	0.000	0.000
406	A	402	TYR	0	-0.054	-0.042	33.399	0.001	0.001	0.000	0.000	0.000	0.000
407	A	403	ASN	0	-0.011	-0.005	36.433	0.012	0.012	0.000	0.000	0.000	0.000
408	A	404	THR	0	0.001	0.008	39.465	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	405	LEU	0	-0.023	-0.032	36.196	0.005	0.005	0.000	0.000	0.000	0.000
410	A	406	GLU	-1	-0.850	-0.940	40.622	-0.093	-0.093	0.000	0.000	0.000	0.000
411	A	407	ASP	-1	-0.765	-0.844	40.796	-0.096	-0.096	0.000	0.000	0.000	0.000
412	A	408	GLU	-1	-0.869	-0.925	40.935	-0.091	-0.091	0.000	0.000	0.000	0.000
413	A	409	GLY	0	0.047	0.006	40.580	0.000	0.000	0.000	0.000	0.000	0.000
414	A	410	VAL	0	-0.007	-0.010	35.248	-0.005	-0.005	0.000	0.000	0.000	0.000
415	A	411	MET	0	0.031	0.010	36.249	-0.003	-0.003	0.000	0.000	0.000	0.000
416	A	412	LYS	1	0.826	0.918	37.392	0.093	0.093	0.000	0.000	0.000	0.000
417	A	413	LEU	0	-0.024	-0.010	33.223	-0.005	-0.005	0.000	0.000	0.000	0.000
418	A	414	CYS	0	-0.025	-0.011	32.763	-0.013	-0.013	0.000	0.000	0.000	0.000
419	A	415	GLU	-1	-0.954	-0.980	33.009	-0.106	-0.106	0.000	0.000	0.000	0.000
420	A	416	ALA	0	-0.051	-0.031	32.589	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	417	VAL	0	0.045	0.011	27.729	-0.006	-0.006	0.000	0.000	0.000	0.000
422	A	418	ARG	1	0.802	0.882	29.398	0.114	0.114	0.000	0.000	0.000	0.000
423	A	419	ASN	0	0.026	0.035	31.532	0.003	0.003	0.000	0.000	0.000	0.000
424	A	420	PRO	0	0.044	0.020	28.088	-0.012	-0.012	0.000	0.000	0.000	0.000
425	A	421	ASN	0	-0.096	-0.059	27.040	-0.017	-0.017	0.000	0.000	0.000	0.000
426	A	422	CYS	0	-0.009	0.025	27.555	-0.016	-0.016	0.000	0.000	0.000	0.000
427	A	423	LYS	1	0.837	0.915	22.499	0.216	0.216	0.000	0.000	0.000	0.000
428	A	424	MET	0	0.008	0.028	22.654	-0.034	-0.034	0.000	0.000	0.000	0.000
429	A	425	GLN	0	-0.048	-0.027	17.577	-0.040	-0.040	0.000	0.000	0.000	0.000
430	A	426	GLN	0	-0.072	-0.042	20.235	-0.018	-0.018	0.000	0.000	0.000	0.000
431	A	427	LEU	0	0.046	0.023	23.455	0.007	0.007	0.000	0.000	0.000	0.000
432	A	428	ILE	0	-0.052	-0.026	24.500	0.001	0.001	0.000	0.000	0.000	0.000
433	A	429	LEU	0	0.025	-0.004	28.646	0.011	0.011	0.000	0.000	0.000	0.000
434	A	430	TYR	0	0.032	0.010	26.464	0.006	0.006	0.000	0.000	0.000	0.000
435	A	431	ASP	-1	-0.860	-0.927	32.965	-0.139	-0.139	0.000	0.000	0.000	0.000
436	A	432	ILE	0	-0.062	-0.008	35.156	0.006	0.006	0.000	0.000	0.000	0.000
437	A	433	PHE	0	-0.044	-0.021	38.035	0.002	0.002	0.000	0.000	0.000	0.000
438	A	434	TRP	0	0.010	-0.026	33.678	-0.003	-0.003	0.000	0.000	0.000	0.000
439	A	435	GLY	0	0.010	0.005	41.275	0.002	0.002	0.000	0.000	0.000	0.000
440	A	436	PRO	0	-0.008	-0.007	39.984	-0.003	-0.003	0.000	0.000	0.000	0.000
441	A	437	GLH	0	-0.039	-0.058	39.204	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	438	VAL	0	-0.010	-0.003	36.290	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	439	ASP	-1	-0.832	-0.902	35.063	-0.122	-0.122	0.000	0.000	0.000	0.000
444	A	440	ASP	-1	-0.929	-0.966	34.453	-0.091	-0.091	0.000	0.000	0.000	0.000
445	A	441	GLU	-1	-0.869	-0.927	35.012	-0.121	-0.121	0.000	0.000	0.000	0.000
446	A	442	LEU	0	0.044	0.008	31.223	-0.006	-0.006	0.000	0.000	0.000	0.000
447	A	443	LYS	1	0.775	0.875	28.927	0.119	0.119	0.000	0.000	0.000	0.000
448	A	444	ALA	0	0.017	0.014	30.426	-0.002	-0.002	0.000	0.000	0.000	0.000
449	A	445	LEU	0	-0.078	-0.028	29.462	0.004	0.004	0.000	0.000	0.000	0.000
450	A	446	GLU	-1	-0.845	-0.920	25.281	-0.177	-0.177	0.000	0.000	0.000	0.000
451	A	447	GLU	-1	-0.915	-0.954	25.591	-0.114	-0.114	0.000	0.000	0.000	0.000
452	A	448	ALA	0	-0.087	-0.034	27.197	0.007	0.007	0.000	0.000	0.000	0.000
453	A	449	ARG	1	0.718	0.833	24.152	0.215	0.215	0.000	0.000	0.000	0.000
454	A	450	PRO	0	0.039	0.037	21.003	-0.015	-0.015	0.000	0.000	0.000	0.000
455	A	451	ASP	-1	-0.912	-0.939	20.032	-0.278	-0.278	0.000	0.000	0.000	0.000
456	A	452	VAL	0	-0.051	-0.029	21.054	-0.031	-0.031	0.000	0.000	0.000	0.000
457	A	453	LYS	1	0.957	0.989	16.935	0.474	0.474	0.000	0.000	0.000	0.000
458	A	454	ILE	0	0.018	0.003	23.831	-0.002	-0.002	0.000	0.000	0.000	0.000
459	A	455	ILE	0	-0.029	-0.005	23.501	0.002	0.002	0.000	0.000	0.000	0.000
460	A	456	SER	0	0.056	0.028	27.665	0.005	0.005	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:-3:TYR)