FMO DATABASE

FMODB ID: ZV9ZN

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	460
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8097478.689762
FMO2-HF: Nuclear repulsion	7913697.958377
FMO2-HF: Total energy	-183780.731386
FMO2-MP2: Total energy	-184292.240188

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.
-2.116	0.086	-0.049	-0.883	-1.27	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 : -0.026 / q_NPA : -0.022

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	-1	GLN	0	-0.024	-0.014	3.688	-1.023	1.179	-0.049	-0.883	-1.270	0.003
4	A	0	GLY	0	0.008	0.003	5.673	0.185	0.185	0.000	0.000	0.000	0.000
5	A	1	MET	0	-0.021	-0.023	8.786	-0.149	-0.149	0.000	0.000	0.000	0.000
6	A	2	ASP	-1	-0.821	-0.909	10.240	-0.815	-0.815	0.000	0.000	0.000	0.000
7	A	3	LEU	0	-0.038	-0.018	12.031	0.061	0.061	0.000	0.000	0.000	0.000
8	A	4	ASP	-1	-0.821	-0.906	14.437	-0.452	-0.452	0.000	0.000	0.000	0.000
9	A	5	ILE	0	-0.037	-0.024	16.359	0.029	0.029	0.000	0.000	0.000	0.000
10	A	6	GLN	0	0.026	0.002	19.808	-0.031	-0.031	0.000	0.000	0.000	0.000
11	A	7	CYS	0	-0.037	-0.013	22.144	0.006	0.006	0.000	0.000	0.000	0.000
12	A	8	GLU	-1	-0.813	-0.874	22.658	-0.149	-0.149	0.000	0.000	0.000	0.000
13	A	9	GLU	-1	-0.943	-0.964	26.401	-0.087	-0.087	0.000	0.000	0.000	0.000
14	A	10	ILE	0	-0.021	-0.015	24.563	0.000	0.000	0.000	0.000	0.000	0.000
15	A	11	ASN	0	0.040	0.015	28.182	0.008	0.008	0.000	0.000	0.000	0.000
16	A	12	PRO	0	0.031	0.009	29.125	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	13	SER	0	0.027	0.005	30.163	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	14	ARG	1	0.882	0.935	21.619	0.147	0.147	0.000	0.000	0.000	0.000
19	A	15	TRP	0	-0.043	-0.026	25.265	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	16	ALA	0	-0.015	-0.019	26.107	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	17	GLU	-1	-0.948	-0.986	23.999	-0.082	-0.082	0.000	0.000	0.000	0.000
22	A	18	LEU	0	-0.006	-0.013	19.935	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	19	LEU	0	0.004	0.010	21.630	-0.024	-0.024	0.000	0.000	0.000	0.000
24	A	20	SER	0	-0.028	-0.024	22.499	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	21	THR	0	-0.005	0.006	16.841	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	22	MET	0	0.027	0.024	17.911	-0.029	-0.029	0.000	0.000	0.000	0.000
27	A	23	LYS	1	0.852	0.930	18.855	0.137	0.137	0.000	0.000	0.000	0.000
28	A	24	SER	0	-0.045	-0.033	15.480	0.009	0.009	0.000	0.000	0.000	0.000
29	A	25	CYS	0	-0.096	-0.010	13.933	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	26	SER	0	0.026	0.032	10.312	0.055	0.055	0.000	0.000	0.000	0.000
31	A	27	THR	0	-0.009	-0.003	11.220	0.002	0.002	0.000	0.000	0.000	0.000
32	A	28	ILE	0	0.006	-0.002	13.908	0.006	0.006	0.000	0.000	0.000	0.000
33	A	29	ARG	1	0.797	0.888	16.910	0.360	0.360	0.000	0.000	0.000	0.000
34	A	30	LEU	0	-0.010	-0.010	18.593	0.007	0.007	0.000	0.000	0.000	0.000
35	A	31	ASP	-1	-0.859	-0.925	21.384	-0.213	-0.213	0.000	0.000	0.000	0.000
36	A	32	ASP	-1	-0.786	-0.897	23.238	-0.140	-0.140	0.000	0.000	0.000	0.000
37	A	33	CYS	0	-0.106	-0.039	24.276	0.001	0.001	0.000	0.000	0.000	0.000
38	A	34	ASN	0	0.010	0.004	26.969	0.006	0.006	0.000	0.000	0.000	0.000
39	A	35	LEU	0	-0.044	-0.010	25.609	0.007	0.007	0.000	0.000	0.000	0.000
40	A	36	SER	0	0.042	0.019	30.077	0.006	0.006	0.000	0.000	0.000	0.000
41	A	37	SER	0	0.029	-0.006	32.033	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	38	SER	0	-0.052	-0.030	33.423	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	39	ASN	0	0.039	0.019	28.935	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	40	CYS	0	0.040	0.026	28.641	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	41	LYS	1	0.958	0.982	29.189	0.090	0.090	0.000	0.000	0.000	0.000
46	A	42	ASP	-1	-0.840	-0.906	27.548	-0.115	-0.115	0.000	0.000	0.000	0.000
47	A	43	LEU	0	0.020	0.005	23.413	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	44	SER	0	-0.051	-0.025	24.870	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	45	SER	0	-0.028	-0.023	26.739	0.002	0.002	0.000	0.000	0.000	0.000
50	A	46	ILE	0	-0.042	-0.019	20.960	0.001	0.001	0.000	0.000	0.000	0.000
51	A	47	ILE	0	0.013	0.006	21.824	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	48	HIS	0	-0.060	-0.022	22.434	0.002	0.002	0.000	0.000	0.000	0.000
53	A	49	THR	0	-0.071	-0.043	23.703	0.002	0.002	0.000	0.000	0.000	0.000
54	A	50	ASN	0	0.047	0.040	16.606	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	51	PRO	0	-0.010	-0.001	17.397	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	52	SER	0	-0.092	-0.066	13.120	-0.036	-0.036	0.000	0.000	0.000	0.000
57	A	53	LEU	0	0.023	0.026	13.906	-0.066	-0.066	0.000	0.000	0.000	0.000
58	A	54	LYS	1	0.886	0.942	10.555	0.624	0.624	0.000	0.000	0.000	0.000
59	A	55	GLU	-1	-0.920	-0.974	12.405	-0.607	-0.607	0.000	0.000	0.000	0.000
60	A	56	LEU	0	0.019	0.006	16.178	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	57	LYS	1	0.857	0.940	14.759	0.509	0.509	0.000	0.000	0.000	0.000
62	A	58	LEU	0	0.021	0.000	20.522	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	59	ASN	0	0.062	0.026	22.959	0.018	0.018	0.000	0.000	0.000	0.000
64	A	60	ASN	0	0.017	0.009	25.335	0.008	0.008	0.000	0.000	0.000	0.000
65	A	61	ASN	0	0.014	0.019	25.587	0.014	0.014	0.000	0.000	0.000	0.000
66	A	62	GLU	-1	-0.893	-0.937	29.563	-0.097	-0.097	0.000	0.000	0.000	0.000
67	A	63	LEU	0	-0.067	-0.043	27.832	0.005	0.005	0.000	0.000	0.000	0.000
68	A	64	GLY	0	0.055	0.021	32.417	0.007	0.007	0.000	0.000	0.000	0.000
69	A	65	ASP	-1	-0.705	-0.775	34.236	-0.099	-0.099	0.000	0.000	0.000	0.000
70	A	66	ALA	0	-0.019	-0.007	35.533	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	67	GLY	0	0.039	0.008	32.909	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	68	ILE	0	0.036	0.026	30.016	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	69	GLU	-1	-0.919	-0.968	31.657	-0.092	-0.092	0.000	0.000	0.000	0.000
74	A	70	TYR	0	-0.148	-0.075	32.844	0.002	0.002	0.000	0.000	0.000	0.000
75	A	71	LEU	0	0.070	0.039	25.450	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	72	CYS	0	-0.003	-0.010	28.183	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	73	LYS	1	0.875	0.941	29.769	0.099	0.099	0.000	0.000	0.000	0.000
78	A	74	GLY	0	0.013	0.002	27.912	0.004	0.004	0.000	0.000	0.000	0.000
79	A	75	LEU	0	0.014	0.024	24.270	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	76	LEU	0	-0.058	-0.020	27.276	0.000	0.000	0.000	0.000	0.000	0.000
81	A	77	THR	0	-0.028	-0.019	28.829	0.011	0.011	0.000	0.000	0.000	0.000
82	A	78	PRO	0	0.231	0.144	26.525	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	79	SER	0	-0.240	-0.206	22.524	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	80	CYS	0	-0.043	0.046	22.365	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	81	SER	0	0.035	0.046	18.426	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	82	LEU	0	0.020	0.001	18.252	-0.025	-0.025	0.000	0.000	0.000	0.000
87	A	83	GLN	0	-0.015	-0.008	13.832	0.003	0.003	0.000	0.000	0.000	0.000
88	A	84	LYS	1	0.909	0.962	13.664	0.499	0.499	0.000	0.000	0.000	0.000
89	A	85	LEU	0	0.030	0.027	18.816	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	86	TRP	0	-0.109	-0.074	17.679	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	87	LEU	0	0.019	-0.012	23.011	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	88	GLN	0	0.027	0.025	25.538	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	89	ASN	0	0.016	0.004	27.490	0.002	0.002	0.000	0.000	0.000	0.000
94	A	90	CYS	0	-0.046	-0.016	28.525	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	91	ASN	0	-0.037	-0.019	31.192	0.007	0.007	0.000	0.000	0.000	0.000
96	A	92	LEU	0	-0.037	-0.008	30.626	0.004	0.004	0.000	0.000	0.000	0.000
97	A	93	THR	0	0.005	-0.053	35.059	0.004	0.004	0.000	0.000	0.000	0.000
98	A	94	SER	0	0.001	-0.017	37.197	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	95	ALA	0	-0.016	0.000	38.873	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	96	SER	0	0.015	-0.052	33.788	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	97	CYS	0	-0.050	-0.013	34.514	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	98	GLU	-1	-0.838	-0.921	35.399	-0.084	-0.084	0.000	0.000	0.000	0.000
103	A	99	THR	0	-0.033	-0.011	32.306	0.000	0.000	0.000	0.000	0.000	0.000
104	A	100	LEU	0	0.029	-0.003	29.068	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	101	ARG	1	0.892	0.972	31.410	0.085	0.085	0.000	0.000	0.000	0.000
106	A	102	SER	0	-0.054	-0.039	33.031	0.000	0.000	0.000	0.000	0.000	0.000
107	A	103	VAL	0	0.044	0.015	27.325	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	104	LEU	0	-0.014	-0.001	27.328	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	105	SER	0	-0.085	-0.048	29.380	0.001	0.001	0.000	0.000	0.000	0.000
110	A	106	ALA	0	-0.066	-0.018	29.305	0.004	0.004	0.000	0.000	0.000	0.000
111	A	107	GLN	0	-0.028	-0.023	24.270	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	108	PRO	0	-0.026	-0.012	24.870	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	109	SER	0	-0.029	-0.012	20.087	0.003	0.003	0.000	0.000	0.000	0.000
114	A	110	LEU	0	-0.011	0.007	20.204	-0.021	-0.021	0.000	0.000	0.000	0.000
115	A	111	THR	0	-0.053	-0.030	18.700	0.008	0.008	0.000	0.000	0.000	0.000
116	A	112	GLU	-1	-0.835	-0.912	18.538	-0.300	-0.300	0.000	0.000	0.000	0.000
117	A	113	LEU	0	0.026	0.013	21.527	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	114	HIS	1	0.849	0.930	20.898	0.243	0.243	0.000	0.000	0.000	0.000
119	A	115	VAL	0	0.018	0.002	25.233	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	116	GLY	0	0.111	0.068	28.071	0.011	0.011	0.000	0.000	0.000	0.000
121	A	117	ASP	-1	-0.835	-0.925	29.666	-0.141	-0.141	0.000	0.000	0.000	0.000
122	A	118	ASN	0	-0.040	-0.026	30.275	0.005	0.005	0.000	0.000	0.000	0.000
123	A	119	LYS	1	0.961	0.997	34.146	0.087	0.087	0.000	0.000	0.000	0.000
124	A	120	LEU	0	-0.051	-0.036	33.031	0.004	0.004	0.000	0.000	0.000	0.000
125	A	121	GLY	0	0.059	0.031	37.397	0.005	0.005	0.000	0.000	0.000	0.000
126	A	122	THR	0	0.010	-0.027	39.143	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	123	ALA	0	-0.022	-0.013	40.721	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	124	GLY	0	0.083	0.031	38.706	0.000	0.000	0.000	0.000	0.000	0.000
129	A	125	VAL	0	0.044	0.016	34.823	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	126	LYS	1	0.904	0.951	36.757	0.064	0.064	0.000	0.000	0.000	0.000
131	A	127	VAL	0	-0.028	0.006	37.456	0.000	0.000	0.000	0.000	0.000	0.000
132	A	128	LEU	0	0.016	0.006	31.075	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	129	CYS	0	-0.022	-0.016	33.969	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	130	GLN	0	-0.006	-0.007	35.564	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	131	GLY	0	-0.007	0.002	33.385	0.001	0.001	0.000	0.000	0.000	0.000
136	A	132	LEU	0	-0.037	-0.022	29.672	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	133	MET	0	-0.014	-0.009	32.209	0.000	0.000	0.000	0.000	0.000	0.000
138	A	134	ASN	0	0.004	0.017	32.497	0.001	0.001	0.000	0.000	0.000	0.000
139	A	135	PRO	0	0.026	0.013	32.093	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	136	ASN	0	-0.042	-0.041	29.703	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	137	CYS	0	0.000	0.047	27.921	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	138	LYS	1	0.885	0.945	24.048	0.137	0.137	0.000	0.000	0.000	0.000
143	A	139	LEU	0	0.019	0.003	23.839	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	140	GLN	0	-0.028	-0.019	19.009	0.005	0.005	0.000	0.000	0.000	0.000
145	A	141	LYS	1	0.904	0.975	17.531	0.274	0.274	0.000	0.000	0.000	0.000
146	A	142	LEU	0	0.006	0.001	23.508	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	143	GLN	0	-0.008	-0.011	25.243	0.005	0.005	0.000	0.000	0.000	0.000
148	A	144	LEU	0	-0.025	-0.027	27.308	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	145	GLU	-1	-0.816	-0.913	28.774	-0.138	-0.138	0.000	0.000	0.000	0.000
150	A	146	TYR	0	0.050	0.031	31.572	0.001	0.001	0.000	0.000	0.000	0.000
151	A	147	CYS	0	-0.054	-0.001	33.082	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	148	GLU	-1	-0.914	-0.969	35.535	-0.074	-0.074	0.000	0.000	0.000	0.000
153	A	149	LEU	0	-0.066	-0.022	35.296	0.004	0.004	0.000	0.000	0.000	0.000
154	A	150	THR	0	0.051	0.022	39.456	0.002	0.002	0.000	0.000	0.000	0.000
155	A	151	ALA	0	0.055	0.003	41.860	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	152	ASP	-1	-0.932	-0.966	43.653	-0.061	-0.061	0.000	0.000	0.000	0.000
157	A	153	ILE	0	-0.043	-0.010	38.059	0.000	0.000	0.000	0.000	0.000	0.000
158	A	154	VAL	0	0.005	0.003	39.687	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	155	GLU	-1	-0.945	-0.962	40.310	-0.060	-0.060	0.000	0.000	0.000	0.000
160	A	156	ALA	0	-0.009	-0.003	39.663	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	157	LEU	0	0.061	0.012	34.230	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	158	ASN	0	0.023	-0.001	36.169	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	159	ALA	0	0.008	0.007	37.775	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	160	ALA	0	-0.005	-0.018	34.013	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	161	LEU	0	-0.015	-0.019	32.113	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	162	GLN	0	-0.052	-0.028	33.514	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	163	ALA	0	-0.052	-0.004	34.444	0.000	0.000	0.000	0.000	0.000	0.000
168	A	164	LYS	1	0.816	0.910	28.605	0.117	0.117	0.000	0.000	0.000	0.000
169	A	165	PRO	0	0.043	0.015	29.549	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	166	THR	0	-0.056	-0.042	24.524	0.002	0.002	0.000	0.000	0.000	0.000
171	A	167	LEU	0	-0.045	-0.019	24.583	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	168	LYS	1	0.950	0.978	20.606	0.173	0.173	0.000	0.000	0.000	0.000
173	A	169	GLU	-1	-0.853	-0.935	20.606	-0.204	-0.204	0.000	0.000	0.000	0.000
174	A	170	LEU	0	0.004	-0.004	25.035	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	171	SER	0	0.014	0.012	27.429	0.008	0.008	0.000	0.000	0.000	0.000
176	A	172	LEU	0	0.004	-0.012	29.218	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	173	SER	0	0.051	0.034	30.643	0.007	0.007	0.000	0.000	0.000	0.000
178	A	174	ASN	0	0.023	0.015	32.366	0.001	0.001	0.000	0.000	0.000	0.000
179	A	175	ASN	0	-0.025	-0.019	34.409	0.001	0.001	0.000	0.000	0.000	0.000
180	A	176	THR	0	0.030	0.013	37.889	0.001	0.001	0.000	0.000	0.000	0.000
181	A	177	LEU	0	-0.043	-0.016	37.168	0.002	0.002	0.000	0.000	0.000	0.000
182	A	178	GLY	0	0.023	0.009	41.632	0.003	0.003	0.000	0.000	0.000	0.000
183	A	179	ASP	-1	-0.699	-0.826	43.113	-0.054	-0.054	0.000	0.000	0.000	0.000
184	A	180	THR	0	-0.058	-0.038	44.540	0.000	0.000	0.000	0.000	0.000	0.000
185	A	181	ALA	0	0.041	0.023	42.317	0.000	0.000	0.000	0.000	0.000	0.000
186	A	182	VAL	0	0.086	0.048	38.901	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	183	LYS	1	0.920	0.971	40.519	0.046	0.046	0.000	0.000	0.000	0.000
188	A	184	GLN	0	-0.052	-0.024	42.524	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	185	LEU	0	0.038	0.032	35.334	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	186	CYS	0	-0.039	-0.006	37.858	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	187	ARG	1	0.862	0.928	38.760	0.053	0.053	0.000	0.000	0.000	0.000
192	A	188	GLY	0	0.016	0.011	38.952	0.000	0.000	0.000	0.000	0.000	0.000
193	A	189	LEU	0	0.023	0.004	32.773	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	190	VAL	0	-0.063	-0.027	35.277	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	191	GLU	-1	-0.932	-0.963	37.615	-0.058	-0.058	0.000	0.000	0.000	0.000
196	A	192	ALA	0	0.009	0.034	33.928	0.000	0.000	0.000	0.000	0.000	0.000
197	A	193	SER	0	-0.046	-0.052	33.198	0.001	0.001	0.000	0.000	0.000	0.000
198	A	194	CYS	0	-0.069	-0.004	28.936	0.001	0.001	0.000	0.000	0.000	0.000
199	A	195	ASP	-1	-0.884	-0.935	26.575	-0.091	-0.091	0.000	0.000	0.000	0.000
200	A	196	LEU	0	-0.083	-0.050	26.468	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	197	GLU	-1	-0.910	-0.956	21.530	-0.144	-0.144	0.000	0.000	0.000	0.000
202	A	198	LEU	0	-0.042	0.001	23.176	0.004	0.004	0.000	0.000	0.000	0.000
203	A	199	LEU	0	-0.021	-0.020	26.165	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	200	HIS	0	-0.033	-0.025	25.411	0.002	0.002	0.000	0.000	0.000	0.000
205	A	201	LEU	0	-0.019	-0.034	30.140	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	202	GLU	-1	-0.751	-0.872	30.815	-0.096	-0.096	0.000	0.000	0.000	0.000
207	A	203	ASN	0	0.052	0.041	34.230	0.001	0.001	0.000	0.000	0.000	0.000
208	A	204	CYS	0	-0.076	-0.029	36.274	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	205	GLY	0	-0.023	-0.017	38.665	0.003	0.003	0.000	0.000	0.000	0.000
210	A	206	ILE	0	-0.066	-0.020	37.865	0.003	0.003	0.000	0.000	0.000	0.000
211	A	207	THR	0	0.044	-0.013	41.874	0.002	0.002	0.000	0.000	0.000	0.000
212	A	208	SER	0	0.028	-0.016	43.937	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	209	ASP	-1	-0.978	-0.971	45.662	-0.042	-0.042	0.000	0.000	0.000	0.000
214	A	210	SER	0	-0.092	-0.058	42.517	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	211	CYS	0	-0.002	0.015	41.332	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	212	ARG	1	0.956	0.974	41.696	0.042	0.042	0.000	0.000	0.000	0.000
217	A	213	ASP	-1	-0.882	-0.968	42.157	-0.051	-0.051	0.000	0.000	0.000	0.000
218	A	214	ILE	0	0.071	0.029	36.347	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	215	SER	0	-0.014	-0.001	37.505	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	216	ALA	0	0.024	0.016	38.757	0.000	0.000	0.000	0.000	0.000	0.000
221	A	217	VAL	0	0.016	0.055	33.960	0.000	0.000	0.000	0.000	0.000	0.000
222	A	218	LEU	0	0.000	-0.002	32.966	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	219	SER	0	-0.020	-0.014	34.843	0.001	0.001	0.000	0.000	0.000	0.000
224	A	220	SER	0	-0.107	-0.104	36.793	0.004	0.004	0.000	0.000	0.000	0.000
225	A	221	LYS	1	0.849	0.951	31.425	0.082	0.082	0.000	0.000	0.000	0.000
226	A	222	PRO	0	-0.015	-0.009	30.761	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	223	SER	0	-0.044	-0.031	26.875	0.003	0.003	0.000	0.000	0.000	0.000
228	A	224	LEU	0	-0.022	0.006	26.552	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	225	LEU	0	-0.030	-0.019	22.537	0.008	0.008	0.000	0.000	0.000	0.000
230	A	226	ASP	-1	-0.865	-0.916	24.226	-0.128	-0.128	0.000	0.000	0.000	0.000
231	A	227	LEU	0	0.011	0.002	26.666	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	228	ALA	0	0.026	0.021	28.946	0.003	0.003	0.000	0.000	0.000	0.000
233	A	229	VAL	0	-0.042	-0.043	30.964	0.000	0.000	0.000	0.000	0.000	0.000
234	A	230	GLY	0	0.084	0.037	33.526	0.006	0.006	0.000	0.000	0.000	0.000
235	A	231	ASP	-1	-0.830	-0.923	35.123	-0.076	-0.076	0.000	0.000	0.000	0.000
236	A	232	ASN	0	-0.105	-0.057	36.830	0.001	0.001	0.000	0.000	0.000	0.000
237	A	233	LYS	1	0.995	1.015	39.962	0.058	0.058	0.000	0.000	0.000	0.000
238	A	234	ILE	0	-0.031	-0.030	39.369	0.003	0.003	0.000	0.000	0.000	0.000
239	A	235	GLY	0	0.048	0.037	43.270	0.003	0.003	0.000	0.000	0.000	0.000
240	A	236	ASP	-1	-0.761	-0.858	44.016	-0.037	-0.037	0.000	0.000	0.000	0.000
241	A	237	THR	0	-0.043	-0.017	45.559	0.000	0.000	0.000	0.000	0.000	0.000
242	A	238	GLY	0	0.071	0.007	43.856	0.000	0.000	0.000	0.000	0.000	0.000
243	A	239	LEU	0	-0.005	0.021	38.946	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	240	ALA	0	0.045	0.012	41.691	0.000	0.000	0.000	0.000	0.000	0.000
245	A	241	LEU	0	-0.076	-0.041	43.786	0.001	0.001	0.000	0.000	0.000	0.000
246	A	242	LEU	0	0.024	0.009	37.416	0.000	0.000	0.000	0.000	0.000	0.000
247	A	243	CYS	0	-0.019	-0.002	39.083	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	244	GLN	0	-0.074	-0.030	40.207	0.001	0.001	0.000	0.000	0.000	0.000
249	A	245	GLY	0	0.026	0.023	38.629	0.001	0.001	0.000	0.000	0.000	0.000
250	A	246	LEU	0	0.010	-0.010	34.036	0.000	0.000	0.000	0.000	0.000	0.000
251	A	247	LEU	0	-0.037	-0.035	35.822	0.002	0.002	0.000	0.000	0.000	0.000
252	A	248	HIS	0	-0.008	0.024	37.778	0.002	0.002	0.000	0.000	0.000	0.000
253	A	249	PRO	0	-0.016	-0.020	36.402	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	250	ASN	0	-0.051	-0.042	34.693	0.002	0.002	0.000	0.000	0.000	0.000
255	A	251	CYS	0	-0.041	0.036	33.012	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	252	LYS	1	0.924	0.957	28.145	0.054	0.054	0.000	0.000	0.000	0.000
257	A	253	ILE	0	0.035	0.016	27.936	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	254	GLN	0	-0.022	-0.014	22.278	0.000	0.000	0.000	0.000	0.000	0.000
259	A	255	LYS	1	0.974	1.000	19.967	0.160	0.160	0.000	0.000	0.000	0.000
260	A	256	LEU	0	0.019	0.000	26.969	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	257	TRP	0	-0.009	-0.003	26.101	0.003	0.003	0.000	0.000	0.000	0.000
262	A	258	LEU	0	-0.014	-0.029	31.323	0.001	0.001	0.000	0.000	0.000	0.000
263	A	259	TRP	0	-0.061	-0.026	31.711	0.006	0.006	0.000	0.000	0.000	0.000
264	A	260	ASP	-1	-0.801	-0.895	35.382	-0.063	-0.063	0.000	0.000	0.000	0.000
265	A	261	CYS	0	-0.108	-0.033	38.021	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	262	ASP	-1	-0.879	-0.953	40.208	-0.046	-0.046	0.000	0.000	0.000	0.000
267	A	263	LEU	0	-0.083	-0.032	39.156	0.003	0.003	0.000	0.000	0.000	0.000
268	A	264	THR	0	-0.022	-0.076	43.215	0.001	0.001	0.000	0.000	0.000	0.000
269	A	265	SER	0	0.028	0.018	44.535	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	266	ALA	0	-0.067	-0.030	45.571	0.001	0.001	0.000	0.000	0.000	0.000
271	A	267	SER	0	0.028	0.003	42.316	0.000	0.000	0.000	0.000	0.000	0.000
272	A	268	CYS	0	0.029	0.029	41.463	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	269	LYS	1	0.922	0.996	42.114	0.027	0.027	0.000	0.000	0.000	0.000
274	A	270	ASP	-1	-0.898	-0.957	42.360	-0.032	-0.032	0.000	0.000	0.000	0.000
275	A	271	LEU	0	0.019	0.005	36.759	0.000	0.000	0.000	0.000	0.000	0.000
276	A	272	SER	0	0.016	-0.033	37.831	0.000	0.000	0.000	0.000	0.000	0.000
277	A	273	ARG	1	0.948	0.988	38.833	0.028	0.028	0.000	0.000	0.000	0.000
278	A	274	VAL	0	0.011	0.009	34.558	0.001	0.001	0.000	0.000	0.000	0.000
279	A	275	PHE	0	0.026	0.004	34.059	0.000	0.000	0.000	0.000	0.000	0.000
280	A	276	SER	0	-0.049	-0.012	34.195	0.002	0.002	0.000	0.000	0.000	0.000
281	A	277	THR	0	-0.097	-0.058	36.236	0.004	0.004	0.000	0.000	0.000	0.000
282	A	278	LYS	1	0.792	0.888	32.212	0.044	0.044	0.000	0.000	0.000	0.000
283	A	279	GLU	-1	-0.909	-0.963	29.174	-0.013	-0.013	0.000	0.000	0.000	0.000
284	A	280	THR	0	-0.057	-0.036	26.898	0.003	0.003	0.000	0.000	0.000	0.000
285	A	281	LEU	0	-0.040	-0.002	26.558	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	282	LEU	0	-0.034	-0.012	22.028	0.006	0.006	0.000	0.000	0.000	0.000
287	A	283	GLU	-1	-0.886	-0.944	21.991	-0.117	-0.117	0.000	0.000	0.000	0.000
288	A	284	VAL	0	-0.007	-0.010	26.837	0.000	0.000	0.000	0.000	0.000	0.000
289	A	285	SER	0	0.001	0.017	29.877	0.004	0.004	0.000	0.000	0.000	0.000
290	A	286	LEU	0	-0.007	-0.033	31.529	0.001	0.001	0.000	0.000	0.000	0.000
291	A	287	ILE	0	-0.035	-0.019	31.264	0.003	0.003	0.000	0.000	0.000	0.000
292	A	288	ASP	-1	-0.801	-0.891	35.465	-0.057	-0.057	0.000	0.000	0.000	0.000
293	A	289	ASN	0	-0.002	0.011	37.855	0.002	0.002	0.000	0.000	0.000	0.000
294	A	290	ASN	0	0.002	-0.001	40.909	0.002	0.002	0.000	0.000	0.000	0.000
295	A	291	LEU	0	-0.014	-0.028	38.595	0.003	0.003	0.000	0.000	0.000	0.000
296	A	292	ARG	1	0.915	0.958	43.120	0.033	0.033	0.000	0.000	0.000	0.000
297	A	293	ASP	-1	-0.710	-0.816	43.792	-0.024	-0.024	0.000	0.000	0.000	0.000
298	A	294	SER	0	-0.003	-0.006	44.445	0.000	0.000	0.000	0.000	0.000	0.000
299	A	295	GLY	0	0.054	0.011	43.680	0.001	0.001	0.000	0.000	0.000	0.000
300	A	296	MET	0	0.025	0.017	35.932	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	297	GLU	-1	-0.898	-0.971	40.433	-0.017	-0.017	0.000	0.000	0.000	0.000
302	A	298	MET	0	-0.086	-0.031	42.314	0.001	0.001	0.000	0.000	0.000	0.000
303	A	299	LEU	0	0.044	0.024	37.093	0.001	0.001	0.000	0.000	0.000	0.000
304	A	300	CYS	0	-0.053	-0.024	37.566	0.001	0.001	0.000	0.000	0.000	0.000
305	A	301	GLN	0	-0.057	-0.038	38.310	0.002	0.002	0.000	0.000	0.000	0.000
306	A	302	ALA	0	0.015	0.020	37.922	0.002	0.002	0.000	0.000	0.000	0.000
307	A	303	LEU	0	-0.013	-0.007	32.481	0.001	0.001	0.000	0.000	0.000	0.000
308	A	304	LYS	1	0.938	0.981	34.309	0.011	0.011	0.000	0.000	0.000	0.000
309	A	305	ASP	-1	-0.892	-0.925	36.662	-0.009	-0.009	0.000	0.000	0.000	0.000
310	A	306	PRO	0	-0.021	-0.009	33.546	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	307	LYS	1	0.927	0.943	31.936	0.014	0.014	0.000	0.000	0.000	0.000
312	A	308	ALA	0	0.014	0.037	31.531	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	309	HIS	1	0.820	0.895	26.126	0.016	0.016	0.000	0.000	0.000	0.000
314	A	310	LEU	0	0.009	0.024	26.597	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	311	GLN	0	-0.029	-0.022	20.731	0.016	0.016	0.000	0.000	0.000	0.000
316	A	312	GLU	-1	-0.885	-0.937	23.178	-0.104	-0.104	0.000	0.000	0.000	0.000
317	A	313	LEU	0	0.003	0.005	26.660	0.000	0.000	0.000	0.000	0.000	0.000
318	A	314	TRP	0	-0.054	-0.028	24.969	0.003	0.003	0.000	0.000	0.000	0.000
319	A	315	VAL	0	0.028	-0.020	31.326	0.000	0.000	0.000	0.000	0.000	0.000
320	A	316	ARG	1	0.972	0.985	31.090	0.080	0.080	0.000	0.000	0.000	0.000
321	A	317	GLU	-1	-0.853	-0.920	35.541	-0.056	-0.056	0.000	0.000	0.000	0.000
322	A	318	CYS	0	-0.053	-0.009	38.007	0.000	0.000	0.000	0.000	0.000	0.000
323	A	319	GLY	0	-0.027	-0.016	40.558	0.003	0.003	0.000	0.000	0.000	0.000
324	A	320	LEU	0	-0.073	-0.032	38.631	0.003	0.003	0.000	0.000	0.000	0.000
325	A	321	THR	0	-0.037	-0.079	42.737	0.001	0.001	0.000	0.000	0.000	0.000
326	A	322	ALA	0	0.049	-0.003	43.592	0.000	0.000	0.000	0.000	0.000	0.000
327	A	323	ALA	0	-0.075	-0.019	44.834	0.002	0.002	0.000	0.000	0.000	0.000
328	A	324	CYS	0	0.010	0.030	41.474	0.001	0.001	0.000	0.000	0.000	0.000
329	A	325	CYS	0	0.008	0.017	40.640	0.000	0.000	0.000	0.000	0.000	0.000
330	A	326	LYS	1	1.002	1.009	40.579	0.005	0.005	0.000	0.000	0.000	0.000
331	A	327	ALA	0	-0.021	-0.002	41.531	0.002	0.002	0.000	0.000	0.000	0.000
332	A	328	VAL	0	0.074	0.014	36.000	0.001	0.001	0.000	0.000	0.000	0.000
333	A	329	SER	0	-0.007	-0.001	36.632	0.001	0.001	0.000	0.000	0.000	0.000
334	A	330	SER	0	-0.076	-0.063	37.034	0.003	0.003	0.000	0.000	0.000	0.000
335	A	331	VAL	0	-0.026	-0.002	33.395	0.003	0.003	0.000	0.000	0.000	0.000
336	A	332	LEU	0	-0.011	0.002	31.634	0.002	0.002	0.000	0.000	0.000	0.000
337	A	333	SER	0	-0.054	-0.019	32.677	0.004	0.004	0.000	0.000	0.000	0.000
338	A	334	VAL	0	-0.047	-0.031	34.170	0.003	0.003	0.000	0.000	0.000	0.000
339	A	335	ASN	0	-0.070	-0.044	29.989	0.003	0.003	0.000	0.000	0.000	0.000
340	A	336	LYS	1	0.951	0.974	26.564	-0.027	-0.027	0.000	0.000	0.000	0.000
341	A	337	HIS	0	-0.011	-0.011	25.617	0.005	0.005	0.000	0.000	0.000	0.000
342	A	338	LEU	0	-0.007	0.011	25.318	-0.005	-0.005	0.000	0.000	0.000	0.000
343	A	339	GLN	0	-0.027	-0.023	20.452	0.000	0.000	0.000	0.000	0.000	0.000
344	A	340	VAL	0	0.025	0.024	23.017	0.000	0.000	0.000	0.000	0.000	0.000
345	A	341	LEU	0	-0.007	0.003	26.076	0.002	0.002	0.000	0.000	0.000	0.000
346	A	342	HIS	1	0.868	0.951	25.826	0.085	0.085	0.000	0.000	0.000	0.000
347	A	343	ILE	0	0.016	0.005	30.885	0.000	0.000	0.000	0.000	0.000	0.000
348	A	344	GLY	0	0.075	0.031	33.955	0.004	0.004	0.000	0.000	0.000	0.000
349	A	345	GLU	-1	-0.871	-0.947	35.594	-0.057	-0.057	0.000	0.000	0.000	0.000
350	A	346	ASN	0	-0.035	-0.013	37.676	0.002	0.002	0.000	0.000	0.000	0.000
351	A	347	LYS	1	0.940	0.983	40.680	0.025	0.025	0.000	0.000	0.000	0.000
352	A	348	LEU	0	-0.038	-0.028	38.134	0.003	0.003	0.000	0.000	0.000	0.000
353	A	349	GLY	0	0.021	0.013	42.432	0.003	0.003	0.000	0.000	0.000	0.000
354	A	350	ASN	0	0.030	-0.010	42.494	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	351	ALA	0	0.029	0.021	42.951	0.001	0.001	0.000	0.000	0.000	0.000
356	A	352	GLY	0	0.040	0.004	42.516	0.001	0.001	0.000	0.000	0.000	0.000
357	A	353	VAL	0	0.040	0.013	37.108	0.000	0.000	0.000	0.000	0.000	0.000
358	A	354	GLU	-1	-0.907	-0.968	38.648	-0.005	-0.005	0.000	0.000	0.000	0.000
359	A	355	ILE	0	-0.034	-0.011	40.334	0.002	0.002	0.000	0.000	0.000	0.000
360	A	356	LEU	0	-0.016	-0.013	35.684	0.002	0.002	0.000	0.000	0.000	0.000
361	A	357	CYS	0	-0.023	-0.012	35.624	0.001	0.001	0.000	0.000	0.000	0.000
362	A	358	GLU	-1	-0.961	-0.967	36.288	0.004	0.004	0.000	0.000	0.000	0.000
363	A	359	GLY	0	0.003	0.002	36.262	0.003	0.003	0.000	0.000	0.000	0.000
364	A	360	LEU	0	0.003	-0.017	30.814	0.003	0.003	0.000	0.000	0.000	0.000
365	A	361	LEU	0	0.021	0.012	31.773	0.004	0.004	0.000	0.000	0.000	0.000
366	A	362	HIS	0	-0.040	0.007	33.595	0.006	0.006	0.000	0.000	0.000	0.000
367	A	363	PRO	0	-0.018	-0.029	31.015	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	364	ASN	0	-0.058	-0.030	29.115	0.008	0.008	0.000	0.000	0.000	0.000
369	A	365	CYS	0	-0.004	0.055	29.340	-0.004	-0.004	0.000	0.000	0.000	0.000
370	A	366	ASN	0	-0.030	-0.042	24.271	0.010	0.010	0.000	0.000	0.000	0.000
371	A	367	ILE	0	0.009	0.000	24.699	-0.005	-0.005	0.000	0.000	0.000	0.000
372	A	368	HIS	0	0.011	0.017	20.648	0.008	0.008	0.000	0.000	0.000	0.000
373	A	369	SER	0	0.020	0.014	23.322	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	370	LEU	0	-0.003	-0.006	25.276	0.001	0.001	0.000	0.000	0.000	0.000
375	A	371	TRP	0	-0.077	-0.056	24.802	0.000	0.000	0.000	0.000	0.000	0.000
376	A	372	LEU	0	-0.019	-0.035	30.508	0.002	0.002	0.000	0.000	0.000	0.000
377	A	373	GLY	0	0.078	0.045	33.411	0.003	0.003	0.000	0.000	0.000	0.000
378	A	374	ASN	0	0.010	0.006	34.986	0.002	0.002	0.000	0.000	0.000	0.000
379	A	375	CYS	0	-0.048	-0.007	37.627	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	376	ASP	-1	-0.872	-0.941	39.828	-0.025	-0.025	0.000	0.000	0.000	0.000
381	A	377	ILE	0	-0.047	-0.011	37.365	0.003	0.003	0.000	0.000	0.000	0.000
382	A	378	THR	0	0.038	0.004	41.847	0.000	0.000	0.000	0.000	0.000	0.000
383	A	379	ALA	0	0.098	0.033	42.232	0.001	0.001	0.000	0.000	0.000	0.000
384	A	380	ALA	0	-0.111	-0.053	42.999	0.002	0.002	0.000	0.000	0.000	0.000
385	A	381	CYS	0	0.007	0.026	39.599	0.001	0.001	0.000	0.000	0.000	0.000
386	A	382	CYS	0	-0.014	0.011	38.583	0.000	0.000	0.000	0.000	0.000	0.000
387	A	383	ALA	0	0.009	0.010	38.351	0.002	0.002	0.000	0.000	0.000	0.000
388	A	384	THR	0	0.024	0.000	38.635	0.003	0.003	0.000	0.000	0.000	0.000
389	A	385	LEU	0	0.054	0.015	34.449	0.002	0.002	0.000	0.000	0.000	0.000
390	A	386	ALA	0	0.021	0.025	34.329	0.001	0.001	0.000	0.000	0.000	0.000
391	A	387	ASN	0	-0.034	-0.028	34.409	0.003	0.003	0.000	0.000	0.000	0.000
392	A	388	VAL	0	0.027	0.005	31.444	0.004	0.004	0.000	0.000	0.000	0.000
393	A	389	MET	0	-0.013	0.006	29.947	0.003	0.003	0.000	0.000	0.000	0.000
394	A	390	VAL	0	-0.055	-0.012	29.645	0.004	0.004	0.000	0.000	0.000	0.000
395	A	391	THR	0	-0.044	-0.007	31.042	0.008	0.008	0.000	0.000	0.000	0.000
396	A	392	LYS	1	0.831	0.928	27.984	-0.012	-0.012	0.000	0.000	0.000	0.000
397	A	393	GLN	0	-0.023	-0.031	24.564	0.002	0.002	0.000	0.000	0.000	0.000
398	A	394	ASN	0	-0.050	-0.030	23.079	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	395	LEU	0	0.013	0.024	23.615	-0.008	-0.008	0.000	0.000	0.000	0.000
400	A	396	THR	0	-0.007	-0.005	20.406	0.007	0.007	0.000	0.000	0.000	0.000
401	A	397	GLU	-1	-0.849	-0.925	22.141	-0.115	-0.115	0.000	0.000	0.000	0.000
402	A	398	LEU	0	0.005	-0.004	24.691	0.006	0.006	0.000	0.000	0.000	0.000
403	A	399	ASP	-1	-0.821	-0.848	28.338	-0.067	-0.067	0.000	0.000	0.000	0.000
404	A	400	LEU	0	-0.019	-0.025	30.081	0.004	0.004	0.000	0.000	0.000	0.000
405	A	401	SER	0	0.010	-0.029	31.396	0.003	0.003	0.000	0.000	0.000	0.000
406	A	402	TYR	0	-0.031	-0.007	33.521	0.001	0.001	0.000	0.000	0.000	0.000
407	A	403	ASN	0	-0.008	-0.006	36.629	0.003	0.003	0.000	0.000	0.000	0.000
408	A	404	THR	0	0.020	0.010	39.492	0.000	0.000	0.000	0.000	0.000	0.000
409	A	405	LEU	0	-0.031	-0.027	36.619	0.003	0.003	0.000	0.000	0.000	0.000
410	A	406	GLU	-1	-0.864	-0.944	40.993	-0.015	-0.015	0.000	0.000	0.000	0.000
411	A	407	ASP	-1	-0.765	-0.868	40.949	-0.013	-0.013	0.000	0.000	0.000	0.000
412	A	408	GLU	-1	-0.981	-0.988	40.942	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	409	GLY	0	0.013	-0.015	40.737	0.002	0.002	0.000	0.000	0.000	0.000
414	A	410	VAL	0	0.028	0.008	35.204	0.001	0.001	0.000	0.000	0.000	0.000
415	A	411	MET	0	0.021	0.017	36.472	0.003	0.003	0.000	0.000	0.000	0.000
416	A	412	LYS	1	0.941	0.972	37.835	0.003	0.003	0.000	0.000	0.000	0.000
417	A	413	LEU	0	-0.042	-0.012	33.727	0.003	0.003	0.000	0.000	0.000	0.000
418	A	414	CYS	0	-0.011	-0.004	33.107	0.001	0.001	0.000	0.000	0.000	0.000
419	A	415	GLU	-1	-0.949	-0.974	33.517	0.020	0.020	0.000	0.000	0.000	0.000
420	A	416	ALA	0	-0.034	-0.025	33.072	0.005	0.005	0.000	0.000	0.000	0.000
421	A	417	VAL	0	0.033	0.012	28.329	0.005	0.005	0.000	0.000	0.000	0.000
422	A	418	ARG	1	0.937	0.976	29.605	-0.013	-0.013	0.000	0.000	0.000	0.000
423	A	419	ASN	0	0.023	0.041	31.489	0.013	0.013	0.000	0.000	0.000	0.000
424	A	420	PRO	0	0.062	0.027	28.764	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	421	ASN	0	-0.119	-0.092	27.558	0.012	0.012	0.000	0.000	0.000	0.000
426	A	422	CYS	0	-0.038	0.011	27.894	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	423	LYS	1	0.870	0.940	22.764	-0.066	-0.066	0.000	0.000	0.000	0.000
428	A	424	MET	0	0.030	0.022	23.015	-0.007	-0.007	0.000	0.000	0.000	0.000
429	A	425	GLN	0	-0.017	-0.005	17.686	-0.016	-0.016	0.000	0.000	0.000	0.000
430	A	426	GLN	0	-0.030	-0.010	20.868	-0.017	-0.017	0.000	0.000	0.000	0.000
431	A	427	LEU	0	0.014	0.003	23.742	0.003	0.003	0.000	0.000	0.000	0.000
432	A	428	ILE	0	-0.029	-0.011	25.188	-0.002	-0.002	0.000	0.000	0.000	0.000
433	A	429	LEU	0	-0.016	-0.021	28.698	0.006	0.006	0.000	0.000	0.000	0.000
434	A	430	TYR	0	0.052	0.016	26.551	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	431	ASP	-1	-0.889	-0.956	32.670	-0.055	-0.055	0.000	0.000	0.000	0.000
436	A	432	ILE	0	-0.044	-0.011	35.106	0.003	0.003	0.000	0.000	0.000	0.000
437	A	433	PHE	0	-0.075	-0.036	37.843	0.000	0.000	0.000	0.000	0.000	0.000
438	A	434	TRP	0	0.013	-0.016	33.465	0.002	0.002	0.000	0.000	0.000	0.000
439	A	435	GLY	0	-0.008	-0.002	40.721	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	436	PRO	0	0.011	-0.007	39.965	0.000	0.000	0.000	0.000	0.000	0.000
441	A	437	GLH	0	-0.021	-0.047	39.434	0.001	0.001	0.000	0.000	0.000	0.000
442	A	438	VAL	0	0.006	0.007	36.283	0.003	0.003	0.000	0.000	0.000	0.000
443	A	439	ASP	-1	-0.854	-0.902	35.396	-0.026	-0.026	0.000	0.000	0.000	0.000
444	A	440	ASP	-1	-0.963	-0.989	34.628	-0.007	-0.007	0.000	0.000	0.000	0.000
445	A	441	GLU	-1	-0.954	-0.982	34.949	0.006	0.006	0.000	0.000	0.000	0.000
446	A	442	LEU	0	-0.004	-0.015	31.232	0.003	0.003	0.000	0.000	0.000	0.000
447	A	443	LYS	1	0.945	0.977	30.377	0.018	0.018	0.000	0.000	0.000	0.000
448	A	444	ALA	0	0.023	0.019	30.230	0.003	0.003	0.000	0.000	0.000	0.000
449	A	445	LEU	0	-0.096	-0.059	29.657	0.008	0.008	0.000	0.000	0.000	0.000
450	A	446	GLU	-1	-0.937	-0.961	24.899	-0.028	-0.028	0.000	0.000	0.000	0.000
451	A	447	GLU	-1	-0.986	-0.995	25.601	0.020	0.020	0.000	0.000	0.000	0.000
452	A	448	ALA	0	-0.107	-0.048	27.002	0.010	0.010	0.000	0.000	0.000	0.000
453	A	449	ARG	1	0.711	0.844	24.584	-0.027	-0.027	0.000	0.000	0.000	0.000
454	A	450	PRO	0	0.065	0.046	21.168	-0.009	-0.009	0.000	0.000	0.000	0.000
455	A	451	ASP	-1	-0.952	-0.967	20.163	0.032	0.032	0.000	0.000	0.000	0.000
456	A	452	VAL	0	-0.031	-0.017	21.166	-0.010	-0.010	0.000	0.000	0.000	0.000
457	A	453	LYS	1	0.953	0.973	17.449	0.111	0.111	0.000	0.000	0.000	0.000
458	A	454	ILE	0	0.017	0.011	23.603	-0.002	-0.002	0.000	0.000	0.000	0.000
459	A	455	ILE	0	-0.031	-0.011	23.225	-0.003	-0.003	0.000	0.000	0.000	0.000
460	A	456	SER	0	0.051	0.029	27.196	0.003	0.003	0.000	0.000	0.000	0.000

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