FMO DATABASE

FMODB ID: R84L8

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	OptHSide
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	-8101392.25237
FMO2-HF: Nuclear repulsion	7917608.82044
FMO2-HF: Total energy	-183783.431929
FMO2-MP2: Total energy	-184294.897967

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.
-3.137	-1.038	-0.048	-0.814	-1.237	0.002

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 : -0.037 / q_NPA : -0.026

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	-0.012	-0.010	3.688	-0.669	1.430	-0.048	-0.814	-1.237	0.002
4	A	0	GLY	0	0.002	0.004	5.787	0.095	0.095	0.000	0.000	0.000	0.000
5	A	1	MET	0	-0.021	-0.022	8.925	-0.170	-0.170	0.000	0.000	0.000	0.000
6	A	2	ASP	-1	-0.795	-0.873	10.276	-0.777	-0.777	0.000	0.000	0.000	0.000
7	A	3	LEU	0	-0.039	-0.016	12.085	0.042	0.042	0.000	0.000	0.000	0.000
8	A	4	ASP	-1	-0.817	-0.902	14.573	-0.484	-0.484	0.000	0.000	0.000	0.000
9	A	5	ILE	0	-0.051	-0.026	16.399	0.024	0.024	0.000	0.000	0.000	0.000
10	A	6	GLN	0	0.037	0.007	19.850	-0.032	-0.032	0.000	0.000	0.000	0.000
11	A	7	CYS	0	-0.047	-0.028	22.172	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	8	GLU	-1	-0.793	-0.849	22.547	-0.159	-0.159	0.000	0.000	0.000	0.000
13	A	9	GLU	-1	-0.930	-0.962	26.446	-0.098	-0.098	0.000	0.000	0.000	0.000
14	A	10	ILE	0	-0.032	-0.019	24.546	0.003	0.003	0.000	0.000	0.000	0.000
15	A	11	ASN	0	0.022	0.007	28.244	0.010	0.010	0.000	0.000	0.000	0.000
16	A	12	PRO	0	0.055	0.013	29.202	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	13	SER	0	0.030	0.014	29.853	0.003	0.003	0.000	0.000	0.000	0.000
18	A	14	ARG	1	0.857	0.909	21.992	0.147	0.147	0.000	0.000	0.000	0.000
19	A	15	TRP	0	-0.048	-0.044	25.024	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	16	ALA	0	-0.004	-0.015	26.186	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	17	GLU	-1	-0.956	-0.987	24.123	-0.038	-0.038	0.000	0.000	0.000	0.000
22	A	18	LEU	0	-0.019	-0.020	20.941	0.002	0.002	0.000	0.000	0.000	0.000
23	A	19	LEU	0	0.011	0.011	21.710	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	20	SER	0	-0.020	-0.019	22.631	0.002	0.002	0.000	0.000	0.000	0.000
25	A	21	THR	0	-0.004	-0.003	16.977	0.015	0.015	0.000	0.000	0.000	0.000
26	A	22	MET	0	0.037	0.033	18.041	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	23	LYS	1	0.844	0.925	18.987	0.024	0.024	0.000	0.000	0.000	0.000
28	A	24	SER	0	-0.056	-0.038	15.755	0.029	0.029	0.000	0.000	0.000	0.000
29	A	25	CYS	0	-0.095	-0.009	14.077	0.006	0.006	0.000	0.000	0.000	0.000
30	A	26	SER	0	0.039	0.045	10.198	0.089	0.089	0.000	0.000	0.000	0.000
31	A	27	THR	0	-0.060	-0.050	11.439	0.011	0.011	0.000	0.000	0.000	0.000
32	A	28	ILE	0	0.008	-0.004	14.057	0.006	0.006	0.000	0.000	0.000	0.000
33	A	29	ARG	1	0.741	0.845	16.999	0.406	0.406	0.000	0.000	0.000	0.000
34	A	30	LEU	0	-0.013	-0.007	18.608	0.007	0.007	0.000	0.000	0.000	0.000
35	A	31	ASP	-1	-0.794	-0.888	21.291	-0.265	-0.265	0.000	0.000	0.000	0.000
36	A	32	ASP	-1	-0.774	-0.876	23.259	-0.178	-0.178	0.000	0.000	0.000	0.000
37	A	33	CYS	0	-0.104	-0.038	24.292	0.001	0.001	0.000	0.000	0.000	0.000
38	A	34	ASN	0	-0.019	-0.009	27.003	0.017	0.017	0.000	0.000	0.000	0.000
39	A	35	LEU	0	-0.034	0.002	25.616	0.012	0.012	0.000	0.000	0.000	0.000
40	A	36	SER	0	0.039	0.020	30.114	0.005	0.005	0.000	0.000	0.000	0.000
41	A	37	SER	0	0.039	-0.002	32.152	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	38	SER	0	-0.058	-0.035	33.574	0.002	0.002	0.000	0.000	0.000	0.000
43	A	39	ASN	0	0.047	0.026	29.058	0.003	0.003	0.000	0.000	0.000	0.000
44	A	40	CYS	0	0.027	0.022	28.798	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	41	LYS	1	0.958	0.981	29.333	0.045	0.045	0.000	0.000	0.000	0.000
46	A	42	ASP	-1	-0.822	-0.890	27.826	-0.062	-0.062	0.000	0.000	0.000	0.000
47	A	43	LEU	0	0.021	0.006	23.272	0.004	0.004	0.000	0.000	0.000	0.000
48	A	44	SER	0	-0.097	-0.036	25.008	0.001	0.001	0.000	0.000	0.000	0.000
49	A	45	SER	0	-0.001	-0.008	26.867	0.008	0.008	0.000	0.000	0.000	0.000
50	A	46	ILE	0	-0.028	-0.019	21.126	0.010	0.010	0.000	0.000	0.000	0.000
51	A	47	ILE	0	0.013	0.008	21.954	0.002	0.002	0.000	0.000	0.000	0.000
52	A	48	HIS	0	-0.063	-0.019	22.548	0.009	0.009	0.000	0.000	0.000	0.000
53	A	49	THR	0	-0.045	-0.028	23.807	0.009	0.009	0.000	0.000	0.000	0.000
54	A	50	ASN	0	0.013	0.016	16.632	0.035	0.035	0.000	0.000	0.000	0.000
55	A	51	PRO	0	-0.013	0.000	17.406	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	52	SER	0	-0.071	-0.048	13.246	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	53	LEU	0	0.025	0.036	14.018	-0.055	-0.055	0.000	0.000	0.000	0.000
58	A	54	LYS	1	0.855	0.910	10.881	0.304	0.304	0.000	0.000	0.000	0.000
59	A	55	GLU	-1	-0.838	-0.910	12.987	-0.549	-0.549	0.000	0.000	0.000	0.000
60	A	56	LEU	0	0.009	0.005	16.316	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	57	LYS	1	0.841	0.925	14.154	0.548	0.548	0.000	0.000	0.000	0.000
62	A	58	LEU	0	0.022	0.003	20.532	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	59	ASN	0	0.066	0.031	23.014	0.028	0.028	0.000	0.000	0.000	0.000
64	A	60	ASN	0	0.029	0.016	25.351	0.008	0.008	0.000	0.000	0.000	0.000
65	A	61	ASN	0	-0.001	-0.003	25.565	0.013	0.013	0.000	0.000	0.000	0.000
66	A	62	GLU	-1	-0.848	-0.908	29.579	-0.101	-0.101	0.000	0.000	0.000	0.000
67	A	63	LEU	0	-0.062	-0.041	27.777	0.010	0.010	0.000	0.000	0.000	0.000
68	A	64	GLY	0	0.063	0.028	32.462	0.010	0.010	0.000	0.000	0.000	0.000
69	A	65	ASP	-1	-0.742	-0.834	34.384	-0.085	-0.085	0.000	0.000	0.000	0.000
70	A	66	ALA	0	-0.015	-0.003	35.677	0.000	0.000	0.000	0.000	0.000	0.000
71	A	67	GLY	0	0.072	0.018	33.062	0.002	0.002	0.000	0.000	0.000	0.000
72	A	68	ILE	0	0.033	0.024	30.031	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	69	GLU	-1	-0.895	-0.943	31.796	-0.059	-0.059	0.000	0.000	0.000	0.000
74	A	70	TYR	0	-0.117	-0.056	33.061	0.006	0.006	0.000	0.000	0.000	0.000
75	A	71	LEU	0	0.046	0.031	25.652	0.005	0.005	0.000	0.000	0.000	0.000
76	A	72	CYS	0	-0.014	-0.020	28.319	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	73	LYS	1	0.833	0.906	29.900	0.063	0.063	0.000	0.000	0.000	0.000
78	A	74	GLY	0	0.030	0.005	28.039	0.007	0.007	0.000	0.000	0.000	0.000
79	A	75	LEU	0	0.020	0.019	24.206	0.003	0.003	0.000	0.000	0.000	0.000
80	A	76	LEU	0	-0.066	-0.022	27.396	0.003	0.003	0.000	0.000	0.000	0.000
81	A	77	THR	0	-0.054	-0.034	28.940	0.010	0.010	0.000	0.000	0.000	0.000
82	A	78	PRO	0	0.068	0.010	25.936	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	79	SER	0	-0.070	-0.047	22.741	0.003	0.003	0.000	0.000	0.000	0.000
84	A	80	CYS	0	-0.047	0.024	22.451	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	81	SER	0	0.041	0.054	18.627	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	82	LEU	0	0.007	-0.002	18.352	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	83	GLN	0	-0.014	-0.002	14.437	0.000	0.000	0.000	0.000	0.000	0.000
88	A	84	LYS	1	0.860	0.922	13.579	0.457	0.457	0.000	0.000	0.000	0.000
89	A	85	LEU	0	0.021	0.021	18.940	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	86	TRP	0	-0.097	-0.066	17.555	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	87	LEU	0	0.018	-0.007	23.018	0.003	0.003	0.000	0.000	0.000	0.000
92	A	88	GLN	0	-0.010	-0.004	25.349	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	89	ASN	0	0.011	0.001	27.502	0.004	0.004	0.000	0.000	0.000	0.000
94	A	90	CYS	0	-0.048	-0.015	28.536	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	91	ASN	0	-0.069	-0.044	31.205	0.010	0.010	0.000	0.000	0.000	0.000
96	A	92	LEU	0	-0.045	-0.011	30.644	0.008	0.008	0.000	0.000	0.000	0.000
97	A	93	THR	0	0.028	-0.031	35.068	0.001	0.001	0.000	0.000	0.000	0.000
98	A	94	SER	0	0.011	-0.014	37.307	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	95	ALA	0	-0.028	-0.005	39.004	0.002	0.002	0.000	0.000	0.000	0.000
100	A	96	SER	0	0.038	-0.018	33.913	0.001	0.001	0.000	0.000	0.000	0.000
101	A	97	CYS	0	-0.067	-0.014	34.645	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	98	GLU	-1	-0.780	-0.875	35.521	-0.054	-0.054	0.000	0.000	0.000	0.000
103	A	99	THR	0	-0.018	0.001	32.321	0.004	0.004	0.000	0.000	0.000	0.000
104	A	100	LEU	0	0.028	-0.005	29.184	0.001	0.001	0.000	0.000	0.000	0.000
105	A	101	ARG	1	0.824	0.918	31.526	0.053	0.053	0.000	0.000	0.000	0.000
106	A	102	SER	0	-0.051	-0.039	33.138	0.004	0.004	0.000	0.000	0.000	0.000
107	A	103	VAL	0	0.030	0.010	27.470	0.004	0.004	0.000	0.000	0.000	0.000
108	A	104	LEU	0	-0.002	0.010	27.479	0.001	0.001	0.000	0.000	0.000	0.000
109	A	105	SER	0	-0.090	-0.056	29.474	0.004	0.004	0.000	0.000	0.000	0.000
110	A	106	ALA	0	-0.067	-0.019	29.474	0.007	0.007	0.000	0.000	0.000	0.000
111	A	107	GLN	0	0.000	-0.019	24.319	0.010	0.010	0.000	0.000	0.000	0.000
112	A	108	PRO	0	-0.034	-0.014	24.869	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	109	SER	0	-0.034	-0.025	20.130	0.003	0.003	0.000	0.000	0.000	0.000
114	A	110	LEU	0	-0.018	0.004	20.290	-0.016	-0.016	0.000	0.000	0.000	0.000
115	A	111	THR	0	-0.049	-0.031	18.780	0.002	0.002	0.000	0.000	0.000	0.000
116	A	112	GLU	-1	-0.817	-0.909	18.299	-0.319	-0.319	0.000	0.000	0.000	0.000
117	A	113	LEU	0	0.013	0.008	21.635	0.001	0.001	0.000	0.000	0.000	0.000
118	A	114	HIS	1	0.832	0.925	20.522	0.257	0.257	0.000	0.000	0.000	0.000
119	A	115	VAL	0	0.030	0.006	25.239	0.001	0.001	0.000	0.000	0.000	0.000
120	A	116	GLY	0	0.097	0.061	28.092	0.012	0.012	0.000	0.000	0.000	0.000
121	A	117	ASP	-1	-0.860	-0.931	29.743	-0.173	-0.173	0.000	0.000	0.000	0.000
122	A	118	ASN	0	-0.014	-0.010	30.284	0.008	0.008	0.000	0.000	0.000	0.000
123	A	119	LYS	1	0.891	0.949	34.157	0.098	0.098	0.000	0.000	0.000	0.000
124	A	120	LEU	0	-0.043	-0.027	32.871	0.007	0.007	0.000	0.000	0.000	0.000
125	A	121	GLY	0	0.051	0.025	37.403	0.007	0.007	0.000	0.000	0.000	0.000
126	A	122	THR	0	0.005	-0.026	39.147	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	123	ALA	0	-0.007	-0.007	40.808	0.001	0.001	0.000	0.000	0.000	0.000
128	A	124	GLY	0	0.082	0.030	38.828	0.002	0.002	0.000	0.000	0.000	0.000
129	A	125	VAL	0	0.029	0.011	34.708	0.000	0.000	0.000	0.000	0.000	0.000
130	A	126	LYS	1	0.834	0.912	36.868	0.062	0.062	0.000	0.000	0.000	0.000
131	A	127	VAL	0	-0.034	0.001	37.567	0.003	0.003	0.000	0.000	0.000	0.000
132	A	128	LEU	0	0.015	0.004	31.209	0.002	0.002	0.000	0.000	0.000	0.000
133	A	129	CYS	0	-0.031	-0.023	34.074	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	130	GLN	0	-0.005	-0.007	35.658	0.004	0.004	0.000	0.000	0.000	0.000
135	A	131	GLY	0	0.002	0.007	33.486	0.004	0.004	0.000	0.000	0.000	0.000
136	A	132	LEU	0	-0.019	-0.011	29.698	0.002	0.002	0.000	0.000	0.000	0.000
137	A	133	MET	0	-0.018	-0.009	32.300	0.002	0.002	0.000	0.000	0.000	0.000
138	A	134	ASN	0	0.015	0.033	32.610	0.009	0.009	0.000	0.000	0.000	0.000
139	A	135	PRO	0	0.046	0.017	32.166	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	136	ASN	0	-0.059	-0.039	29.774	0.004	0.004	0.000	0.000	0.000	0.000
141	A	137	CYS	0	-0.001	0.036	27.992	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	138	LYS	1	0.877	0.933	24.060	0.043	0.043	0.000	0.000	0.000	0.000
143	A	139	LEU	0	0.021	0.007	23.948	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	140	GLN	0	0.012	0.009	18.990	0.008	0.008	0.000	0.000	0.000	0.000
145	A	141	LYS	1	0.831	0.919	17.962	0.297	0.297	0.000	0.000	0.000	0.000
146	A	142	LEU	0	0.004	-0.002	23.584	0.002	0.002	0.000	0.000	0.000	0.000
147	A	143	GLN	0	-0.063	-0.047	25.391	0.005	0.005	0.000	0.000	0.000	0.000
148	A	144	LEU	0	0.012	-0.010	27.313	0.006	0.006	0.000	0.000	0.000	0.000
149	A	145	GLU	-1	-0.754	-0.870	27.803	-0.183	-0.183	0.000	0.000	0.000	0.000
150	A	146	TYR	0	0.051	0.034	31.583	0.003	0.003	0.000	0.000	0.000	0.000
151	A	147	CYS	0	-0.066	-0.016	32.767	0.001	0.001	0.000	0.000	0.000	0.000
152	A	148	GLU	-1	-0.855	-0.924	35.545	-0.085	-0.085	0.000	0.000	0.000	0.000
153	A	149	LEU	0	-0.055	-0.014	35.188	0.007	0.007	0.000	0.000	0.000	0.000
154	A	150	THR	0	0.049	0.019	39.463	0.000	0.000	0.000	0.000	0.000	0.000
155	A	151	ALA	0	0.063	0.011	41.864	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	152	ASP	-1	-0.876	-0.929	43.655	-0.060	-0.060	0.000	0.000	0.000	0.000
157	A	153	ILE	0	-0.015	-0.004	38.022	0.003	0.003	0.000	0.000	0.000	0.000
158	A	154	VAL	0	0.000	0.003	39.583	0.000	0.000	0.000	0.000	0.000	0.000
159	A	155	GLU	-1	-0.954	-0.962	40.373	-0.052	-0.052	0.000	0.000	0.000	0.000
160	A	156	ALA	0	0.001	-0.002	39.812	0.001	0.001	0.000	0.000	0.000	0.000
161	A	157	LEU	0	0.063	0.017	34.155	0.000	0.000	0.000	0.000	0.000	0.000
162	A	158	ASN	0	0.003	-0.010	36.252	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	159	ALA	0	0.018	0.011	37.847	0.001	0.001	0.000	0.000	0.000	0.000
164	A	160	ALA	0	-0.004	-0.017	34.133	0.003	0.003	0.000	0.000	0.000	0.000
165	A	161	LEU	0	-0.002	-0.010	31.997	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	162	GLN	0	-0.070	-0.038	33.576	0.003	0.003	0.000	0.000	0.000	0.000
167	A	163	ALA	0	-0.055	-0.006	34.507	0.004	0.004	0.000	0.000	0.000	0.000
168	A	164	LYS	1	0.781	0.888	28.609	0.071	0.071	0.000	0.000	0.000	0.000
169	A	165	PRO	0	0.038	0.013	29.706	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	166	THR	0	-0.048	-0.041	24.661	0.003	0.003	0.000	0.000	0.000	0.000
171	A	167	LEU	0	-0.053	-0.018	24.640	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	168	LYS	1	0.904	0.953	20.754	0.127	0.127	0.000	0.000	0.000	0.000
173	A	169	GLU	-1	-0.803	-0.891	20.425	-0.283	-0.283	0.000	0.000	0.000	0.000
174	A	170	LEU	0	-0.001	-0.003	25.033	0.008	0.008	0.000	0.000	0.000	0.000
175	A	171	SER	0	0.017	0.014	27.369	0.002	0.002	0.000	0.000	0.000	0.000
176	A	172	LEU	0	0.016	-0.007	29.224	0.006	0.006	0.000	0.000	0.000	0.000
177	A	173	SER	0	0.051	0.031	30.749	0.009	0.009	0.000	0.000	0.000	0.000
178	A	174	ASN	0	0.032	0.018	32.564	0.003	0.003	0.000	0.000	0.000	0.000
179	A	175	ASN	0	-0.032	-0.024	34.332	0.007	0.007	0.000	0.000	0.000	0.000
180	A	176	THR	0	0.038	0.017	37.899	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	177	LEU	0	-0.043	-0.015	37.188	0.006	0.006	0.000	0.000	0.000	0.000
182	A	178	GLY	0	0.027	0.011	41.639	0.006	0.006	0.000	0.000	0.000	0.000
183	A	179	ASP	-1	-0.712	-0.816	43.120	-0.083	-0.083	0.000	0.000	0.000	0.000
184	A	180	THR	0	-0.033	-0.023	44.544	0.000	0.000	0.000	0.000	0.000	0.000
185	A	181	ALA	0	0.034	0.024	42.389	0.001	0.001	0.000	0.000	0.000	0.000
186	A	182	VAL	0	0.084	0.044	38.769	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	183	LYS	1	0.790	0.889	40.521	0.066	0.066	0.000	0.000	0.000	0.000
188	A	184	GLN	0	-0.051	-0.026	42.523	0.000	0.000	0.000	0.000	0.000	0.000
189	A	185	LEU	0	0.046	0.038	35.413	0.002	0.002	0.000	0.000	0.000	0.000
190	A	186	CYS	0	-0.055	-0.020	37.854	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	187	ARG	1	0.853	0.917	38.756	0.055	0.055	0.000	0.000	0.000	0.000
192	A	188	GLY	0	0.031	0.017	39.005	0.002	0.002	0.000	0.000	0.000	0.000
193	A	189	LEU	0	-0.001	-0.009	32.731	0.001	0.001	0.000	0.000	0.000	0.000
194	A	190	VAL	0	-0.058	-0.033	35.325	0.000	0.000	0.000	0.000	0.000	0.000
195	A	191	GLU	-1	-0.912	-0.943	37.619	-0.052	-0.052	0.000	0.000	0.000	0.000
196	A	192	ALA	0	0.013	0.036	33.989	0.004	0.004	0.000	0.000	0.000	0.000
197	A	193	SER	0	-0.031	-0.035	32.992	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	194	CYS	0	-0.069	-0.004	29.072	0.001	0.001	0.000	0.000	0.000	0.000
199	A	195	ASP	-1	-0.872	-0.921	26.726	-0.078	-0.078	0.000	0.000	0.000	0.000
200	A	196	LEU	0	-0.069	-0.040	26.505	-0.010	-0.010	0.000	0.000	0.000	0.000
201	A	197	GLU	-1	-0.875	-0.943	21.556	-0.174	-0.174	0.000	0.000	0.000	0.000
202	A	198	LEU	0	-0.030	0.000	23.031	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	199	LEU	0	-0.012	-0.014	26.167	0.011	0.011	0.000	0.000	0.000	0.000
204	A	200	HIS	0	-0.051	-0.039	25.352	0.003	0.003	0.000	0.000	0.000	0.000
205	A	201	LEU	0	-0.001	-0.023	30.148	0.007	0.007	0.000	0.000	0.000	0.000
206	A	202	GLU	-1	-0.770	-0.881	31.175	-0.172	-0.172	0.000	0.000	0.000	0.000
207	A	203	ASN	0	0.049	0.040	34.243	0.007	0.007	0.000	0.000	0.000	0.000
208	A	204	CYS	0	-0.067	-0.022	36.245	0.000	0.000	0.000	0.000	0.000	0.000
209	A	205	GLY	0	-0.004	-0.007	38.676	0.006	0.006	0.000	0.000	0.000	0.000
210	A	206	ILE	0	-0.071	-0.023	37.798	0.005	0.005	0.000	0.000	0.000	0.000
211	A	207	THR	0	0.050	-0.019	41.884	0.000	0.000	0.000	0.000	0.000	0.000
212	A	208	SER	0	0.025	-0.017	43.945	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	209	ASP	-1	-0.912	-0.934	45.671	-0.065	-0.065	0.000	0.000	0.000	0.000
214	A	210	SER	0	-0.011	-0.028	42.554	0.001	0.001	0.000	0.000	0.000	0.000
215	A	211	CYS	0	0.000	0.018	41.337	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	212	ARG	1	0.877	0.930	41.700	0.063	0.063	0.000	0.000	0.000	0.000
217	A	213	ASP	-1	-0.847	-0.937	42.231	-0.070	-0.070	0.000	0.000	0.000	0.000
218	A	214	ILE	0	0.082	0.038	36.333	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	215	SER	0	-0.009	-0.030	37.507	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	216	ALA	0	-0.022	0.001	38.698	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	217	VAL	0	0.017	0.019	33.954	0.002	0.002	0.000	0.000	0.000	0.000
222	A	218	LEU	0	0.003	0.000	32.795	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	219	SER	0	-0.019	-0.013	34.575	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	220	SER	0	-0.092	-0.058	36.752	0.007	0.007	0.000	0.000	0.000	0.000
225	A	221	LYS	1	0.834	0.926	31.462	0.088	0.088	0.000	0.000	0.000	0.000
226	A	222	PRO	0	-0.026	-0.018	30.406	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	223	SER	0	-0.039	-0.029	26.972	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	224	LEU	0	-0.043	-0.004	26.547	-0.013	-0.013	0.000	0.000	0.000	0.000
229	A	225	LEU	0	-0.029	-0.016	22.329	0.001	0.001	0.000	0.000	0.000	0.000
230	A	226	ASP	-1	-0.855	-0.910	24.118	-0.251	-0.251	0.000	0.000	0.000	0.000
231	A	227	LEU	0	0.011	0.004	26.671	0.012	0.012	0.000	0.000	0.000	0.000
232	A	228	ALA	0	0.020	0.017	28.934	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	229	VAL	0	-0.026	-0.037	30.976	0.008	0.008	0.000	0.000	0.000	0.000
234	A	230	GLY	0	0.057	0.027	33.537	0.009	0.009	0.000	0.000	0.000	0.000
235	A	231	ASP	-1	-0.841	-0.937	35.139	-0.120	-0.120	0.000	0.000	0.000	0.000
236	A	232	ASN	0	-0.073	-0.035	36.792	0.010	0.010	0.000	0.000	0.000	0.000
237	A	233	LYS	1	0.840	0.940	39.976	0.109	0.109	0.000	0.000	0.000	0.000
238	A	234	ILE	0	-0.020	-0.023	39.301	0.006	0.006	0.000	0.000	0.000	0.000
239	A	235	GLY	0	0.046	0.036	43.283	0.006	0.006	0.000	0.000	0.000	0.000
240	A	236	ASP	-1	-0.773	-0.885	43.872	-0.091	-0.091	0.000	0.000	0.000	0.000
241	A	237	THR	0	-0.042	-0.022	45.282	0.000	0.000	0.000	0.000	0.000	0.000
242	A	238	GLY	0	0.072	0.013	43.843	0.001	0.001	0.000	0.000	0.000	0.000
243	A	239	LEU	0	-0.002	0.024	38.823	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	240	ALA	0	0.044	0.011	41.395	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	241	LEU	0	-0.051	-0.025	43.446	0.001	0.001	0.000	0.000	0.000	0.000
246	A	242	LEU	0	0.039	0.041	37.480	0.001	0.001	0.000	0.000	0.000	0.000
247	A	243	CYS	0	-0.024	-0.011	38.735	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	244	GLN	0	-0.064	-0.028	39.712	0.002	0.002	0.000	0.000	0.000	0.000
249	A	245	GLY	0	0.017	0.015	38.395	0.003	0.003	0.000	0.000	0.000	0.000
250	A	246	LEU	0	0.010	-0.006	33.679	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	247	LEU	0	-0.028	-0.034	35.331	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	248	HIS	0	0.003	0.030	37.291	0.002	0.002	0.000	0.000	0.000	0.000
253	A	249	PRO	0	-0.008	-0.019	35.927	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	250	ASN	0	-0.055	-0.047	34.248	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	251	CYS	0	-0.054	0.021	32.561	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	252	LYS	1	0.924	0.958	27.708	0.106	0.106	0.000	0.000	0.000	0.000
257	A	253	ILE	0	0.033	0.019	27.457	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	254	GLN	0	-0.017	-0.009	22.007	-0.018	-0.018	0.000	0.000	0.000	0.000
259	A	255	LYS	1	0.850	0.919	20.866	0.335	0.335	0.000	0.000	0.000	0.000
260	A	256	LEU	0	0.012	-0.008	26.625	0.013	0.013	0.000	0.000	0.000	0.000
261	A	257	TRP	0	-0.013	-0.009	25.614	0.002	0.002	0.000	0.000	0.000	0.000
262	A	258	LEU	0	-0.007	-0.020	31.227	0.009	0.009	0.000	0.000	0.000	0.000
263	A	259	TRP	0	-0.019	-0.011	31.744	0.008	0.008	0.000	0.000	0.000	0.000
264	A	260	ASP	-1	-0.739	-0.851	35.322	-0.114	-0.114	0.000	0.000	0.000	0.000
265	A	261	CYS	0	-0.090	-0.031	37.582	0.003	0.003	0.000	0.000	0.000	0.000
266	A	262	ASP	-1	-0.885	-0.955	40.218	-0.091	-0.091	0.000	0.000	0.000	0.000
267	A	263	LEU	0	-0.084	-0.031	38.901	0.005	0.005	0.000	0.000	0.000	0.000
268	A	264	THR	0	-0.008	-0.047	42.955	0.000	0.000	0.000	0.000	0.000	0.000
269	A	265	SER	0	0.034	0.018	44.170	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	266	ALA	0	-0.058	-0.023	45.205	0.000	0.000	0.000	0.000	0.000	0.000
271	A	267	SER	0	0.018	-0.001	41.884	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	268	CYS	0	0.015	0.017	41.059	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	269	LYS	1	0.922	0.984	41.598	0.076	0.076	0.000	0.000	0.000	0.000
274	A	270	ASP	-1	-0.924	-0.969	42.112	-0.086	-0.086	0.000	0.000	0.000	0.000
275	A	271	LEU	0	0.034	0.015	36.324	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	272	SER	0	0.026	-0.003	37.315	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	273	ARG	1	0.938	0.992	38.316	0.079	0.079	0.000	0.000	0.000	0.000
278	A	274	VAL	0	0.004	-0.002	34.081	0.000	0.000	0.000	0.000	0.000	0.000
279	A	275	PHE	0	0.031	0.007	33.544	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	276	SER	0	-0.025	-0.009	33.679	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	277	THR	0	-0.093	-0.054	35.709	0.007	0.007	0.000	0.000	0.000	0.000
282	A	278	LYS	1	0.776	0.887	31.798	0.116	0.116	0.000	0.000	0.000	0.000
283	A	279	GLU	-1	-0.821	-0.880	28.716	-0.136	-0.136	0.000	0.000	0.000	0.000
284	A	280	THR	0	-0.053	-0.038	26.392	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	281	LEU	0	-0.042	-0.004	26.053	-0.014	-0.014	0.000	0.000	0.000	0.000
286	A	282	LEU	0	-0.026	-0.008	21.471	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	283	GLU	-1	-0.782	-0.870	21.638	-0.346	-0.346	0.000	0.000	0.000	0.000
288	A	284	VAL	0	0.004	-0.004	26.469	0.014	0.014	0.000	0.000	0.000	0.000
289	A	285	SER	0	0.003	0.016	29.447	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	286	LEU	0	0.004	-0.028	31.167	0.008	0.008	0.000	0.000	0.000	0.000
291	A	287	ILE	0	-0.019	-0.003	31.118	0.007	0.007	0.000	0.000	0.000	0.000
292	A	288	ASP	-1	-0.852	-0.917	35.195	-0.121	-0.121	0.000	0.000	0.000	0.000
293	A	289	ASN	0	0.008	0.004	37.526	0.011	0.011	0.000	0.000	0.000	0.000
294	A	290	ASN	0	0.004	0.007	40.641	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	291	LEU	0	0.001	-0.017	38.171	0.006	0.006	0.000	0.000	0.000	0.000
296	A	292	ARG	1	0.916	0.953	42.762	0.095	0.095	0.000	0.000	0.000	0.000
297	A	293	ASP	-1	-0.720	-0.839	43.441	-0.102	-0.102	0.000	0.000	0.000	0.000
298	A	294	SER	0	0.016	0.004	44.045	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	295	GLY	0	0.045	0.009	43.321	0.000	0.000	0.000	0.000	0.000	0.000
300	A	296	MET	0	0.022	0.013	35.493	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	297	GLU	-1	-0.884	-0.959	39.925	-0.095	-0.095	0.000	0.000	0.000	0.000
302	A	298	MET	0	-0.088	-0.033	41.803	0.001	0.001	0.000	0.000	0.000	0.000
303	A	299	LEU	0	0.040	0.024	36.653	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	300	CYS	0	-0.058	-0.031	37.056	-0.006	-0.006	0.000	0.000	0.000	0.000
305	A	301	GLN	0	-0.060	-0.041	37.800	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	302	ALA	0	0.025	0.022	37.416	0.002	0.002	0.000	0.000	0.000	0.000
307	A	303	LEU	0	-0.012	-0.009	31.881	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	304	LYS	1	0.914	0.968	33.801	0.101	0.101	0.000	0.000	0.000	0.000
309	A	305	ASP	-1	-0.907	-0.932	36.163	-0.099	-0.099	0.000	0.000	0.000	0.000
310	A	306	PRO	0	-0.010	-0.009	33.050	-0.008	-0.008	0.000	0.000	0.000	0.000
311	A	307	LYS	1	0.827	0.886	31.440	0.099	0.099	0.000	0.000	0.000	0.000
312	A	308	ALA	0	0.038	0.031	31.025	-0.007	-0.007	0.000	0.000	0.000	0.000
313	A	309	HIS	1	0.785	0.875	26.077	0.164	0.164	0.000	0.000	0.000	0.000
314	A	310	LEU	0	0.011	0.022	26.081	-0.016	-0.016	0.000	0.000	0.000	0.000
315	A	311	GLN	0	-0.001	-0.007	20.234	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	312	GLU	-1	-0.831	-0.890	22.843	-0.342	-0.342	0.000	0.000	0.000	0.000
317	A	313	LEU	0	-0.007	-0.001	26.271	0.014	0.014	0.000	0.000	0.000	0.000
318	A	314	TRP	0	-0.097	-0.070	24.690	0.010	0.010	0.000	0.000	0.000	0.000
319	A	315	VAL	0	0.026	-0.022	30.975	0.008	0.008	0.000	0.000	0.000	0.000
320	A	316	ARG	1	0.878	0.924	32.584	0.171	0.171	0.000	0.000	0.000	0.000
321	A	317	GLU	-1	-0.799	-0.878	35.206	-0.133	-0.133	0.000	0.000	0.000	0.000
322	A	318	CYS	0	-0.045	-0.012	37.682	0.002	0.002	0.000	0.000	0.000	0.000
323	A	319	GLY	0	-0.048	-0.030	40.213	0.006	0.006	0.000	0.000	0.000	0.000
324	A	320	LEU	0	-0.066	-0.027	38.306	0.005	0.005	0.000	0.000	0.000	0.000
325	A	321	THR	0	-0.026	-0.058	42.402	0.001	0.001	0.000	0.000	0.000	0.000
326	A	322	ALA	0	0.062	0.003	43.269	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	323	ALA	0	-0.080	-0.021	44.491	0.000	0.000	0.000	0.000	0.000	0.000
328	A	324	CYS	0	0.011	0.027	41.501	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	325	CYS	0	0.004	0.017	40.182	-0.006	-0.006	0.000	0.000	0.000	0.000
330	A	326	LYS	1	0.858	0.911	40.101	0.092	0.092	0.000	0.000	0.000	0.000
331	A	327	ALA	0	0.000	0.005	41.047	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	328	VAL	0	0.067	0.015	35.488	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	329	SER	0	-0.021	-0.011	36.145	-0.008	-0.008	0.000	0.000	0.000	0.000
334	A	330	SER	0	-0.065	-0.057	36.559	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	331	VAL	0	-0.024	-0.002	32.867	0.001	0.001	0.000	0.000	0.000	0.000
336	A	332	LEU	0	-0.011	0.000	31.078	-0.006	-0.006	0.000	0.000	0.000	0.000
337	A	333	SER	0	-0.045	-0.019	32.207	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	334	VAL	0	-0.039	-0.028	33.707	0.000	0.000	0.000	0.000	0.000	0.000
339	A	335	ASN	0	-0.065	-0.028	29.403	-0.014	-0.014	0.000	0.000	0.000	0.000
340	A	336	LYS	1	0.905	0.949	26.104	0.163	0.163	0.000	0.000	0.000	0.000
341	A	337	HIS	0	0.003	0.000	25.119	-0.029	-0.029	0.000	0.000	0.000	0.000
342	A	338	LEU	0	0.000	0.012	24.812	-0.022	-0.022	0.000	0.000	0.000	0.000
343	A	339	GLN	0	-0.063	-0.041	20.294	-0.031	-0.031	0.000	0.000	0.000	0.000
344	A	340	VAL	0	0.011	0.018	22.619	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	341	LEU	0	-0.003	0.007	25.727	0.017	0.017	0.000	0.000	0.000	0.000
346	A	342	HIS	1	0.863	0.949	25.395	0.269	0.269	0.000	0.000	0.000	0.000
347	A	343	ILE	0	0.023	0.005	30.556	0.007	0.007	0.000	0.000	0.000	0.000
348	A	344	GLY	0	0.087	0.039	33.636	0.009	0.009	0.000	0.000	0.000	0.000
349	A	345	GLU	-1	-0.814	-0.909	35.282	-0.143	-0.143	0.000	0.000	0.000	0.000
350	A	346	ASN	0	-0.052	-0.023	37.286	0.011	0.011	0.000	0.000	0.000	0.000
351	A	347	LYS	1	0.902	0.955	40.361	0.092	0.092	0.000	0.000	0.000	0.000
352	A	348	LEU	0	-0.039	-0.029	37.719	0.005	0.005	0.000	0.000	0.000	0.000
353	A	349	GLY	0	0.022	0.011	42.126	0.005	0.005	0.000	0.000	0.000	0.000
354	A	350	ASN	0	0.020	-0.007	42.209	-0.008	-0.008	0.000	0.000	0.000	0.000
355	A	351	ALA	0	0.027	0.020	42.678	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	352	GLY	0	0.043	0.008	42.214	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	353	VAL	0	0.037	0.016	36.800	-0.004	-0.004	0.000	0.000	0.000	0.000
358	A	354	GLU	-1	-0.826	-0.919	38.303	-0.104	-0.104	0.000	0.000	0.000	0.000
359	A	355	ILE	0	-0.047	-0.019	39.905	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	356	LEU	0	-0.009	-0.004	35.424	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	357	CYS	0	-0.030	-0.021	35.200	-0.008	-0.008	0.000	0.000	0.000	0.000
362	A	358	GLU	-1	-0.839	-0.890	35.865	-0.101	-0.101	0.000	0.000	0.000	0.000
363	A	359	GLY	0	0.006	0.002	35.804	0.000	0.000	0.000	0.000	0.000	0.000
364	A	360	LEU	0	0.020	-0.001	30.207	-0.005	-0.005	0.000	0.000	0.000	0.000
365	A	361	LEU	0	0.013	0.009	31.344	-0.010	-0.010	0.000	0.000	0.000	0.000
366	A	362	HIS	0	-0.027	0.016	33.188	0.003	0.003	0.000	0.000	0.000	0.000
367	A	363	PRO	0	-0.006	-0.026	30.603	-0.012	-0.012	0.000	0.000	0.000	0.000
368	A	364	ASN	0	-0.051	-0.025	28.689	-0.016	-0.016	0.000	0.000	0.000	0.000
369	A	365	CYS	0	-0.014	0.051	28.879	-0.009	-0.009	0.000	0.000	0.000	0.000
370	A	366	ASN	0	-0.017	-0.034	23.792	-0.006	-0.006	0.000	0.000	0.000	0.000
371	A	367	ILE	0	0.013	0.006	24.229	-0.021	-0.021	0.000	0.000	0.000	0.000
372	A	368	HIS	0	0.014	0.016	20.096	0.017	0.017	0.000	0.000	0.000	0.000
373	A	369	SER	0	-0.025	-0.030	23.009	0.007	0.007	0.000	0.000	0.000	0.000
374	A	370	LEU	0	-0.004	-0.011	24.981	0.012	0.012	0.000	0.000	0.000	0.000
375	A	371	TRP	0	-0.076	-0.061	24.281	0.013	0.013	0.000	0.000	0.000	0.000
376	A	372	LEU	0	-0.015	-0.028	30.208	0.009	0.009	0.000	0.000	0.000	0.000
377	A	373	GLY	0	0.080	0.050	33.104	0.009	0.009	0.000	0.000	0.000	0.000
378	A	374	ASN	0	-0.042	-0.022	34.702	0.007	0.007	0.000	0.000	0.000	0.000
379	A	375	CYS	0	-0.044	-0.007	37.554	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	376	ASP	-1	-0.841	-0.916	39.535	-0.097	-0.097	0.000	0.000	0.000	0.000
381	A	377	ILE	0	-0.020	0.003	36.965	0.005	0.005	0.000	0.000	0.000	0.000
382	A	378	THR	0	0.025	-0.009	41.581	0.001	0.001	0.000	0.000	0.000	0.000
383	A	379	ALA	0	0.088	0.033	41.994	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	380	ALA	0	-0.101	-0.049	42.781	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	381	CYS	0	-0.040	-0.002	40.351	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	382	CYS	0	-0.016	0.003	38.362	-0.006	-0.006	0.000	0.000	0.000	0.000
387	A	383	ALA	0	0.022	0.016	38.143	-0.004	-0.004	0.000	0.000	0.000	0.000
388	A	384	THR	0	-0.001	-0.007	38.467	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	385	LEU	0	0.053	0.018	34.277	-0.005	-0.005	0.000	0.000	0.000	0.000
390	A	386	ALA	0	0.026	0.029	34.080	-0.009	-0.009	0.000	0.000	0.000	0.000
391	A	387	ASN	0	-0.024	-0.021	34.089	-0.007	-0.007	0.000	0.000	0.000	0.000
392	A	388	VAL	0	0.024	0.015	31.112	-0.004	-0.004	0.000	0.000	0.000	0.000
393	A	389	MET	0	0.002	0.019	29.744	-0.008	-0.008	0.000	0.000	0.000	0.000
394	A	390	VAL	0	-0.044	-0.004	29.319	-0.009	-0.009	0.000	0.000	0.000	0.000
395	A	391	THR	0	-0.061	-0.033	30.737	0.004	0.004	0.000	0.000	0.000	0.000
396	A	392	LYS	1	0.807	0.908	27.461	0.192	0.192	0.000	0.000	0.000	0.000
397	A	393	GLN	0	-0.073	-0.051	24.399	-0.019	-0.019	0.000	0.000	0.000	0.000
398	A	394	ASN	0	-0.043	-0.028	22.647	-0.009	-0.009	0.000	0.000	0.000	0.000
399	A	395	LEU	0	0.023	0.028	23.200	-0.019	-0.019	0.000	0.000	0.000	0.000
400	A	396	THR	0	-0.001	-0.005	19.988	0.004	0.004	0.000	0.000	0.000	0.000
401	A	397	GLU	-1	-0.780	-0.868	22.166	-0.371	-0.371	0.000	0.000	0.000	0.000
402	A	398	LEU	0	0.004	0.003	24.435	0.013	0.013	0.000	0.000	0.000	0.000
403	A	399	ASP	-1	-0.819	-0.873	28.080	-0.202	-0.202	0.000	0.000	0.000	0.000
404	A	400	LEU	0	-0.020	-0.024	29.816	0.010	0.010	0.000	0.000	0.000	0.000
405	A	401	SER	0	0.033	0.002	31.331	0.012	0.012	0.000	0.000	0.000	0.000
406	A	402	TYR	0	-0.053	-0.034	33.326	0.000	0.000	0.000	0.000	0.000	0.000
407	A	403	ASN	0	-0.021	-0.013	36.333	0.011	0.011	0.000	0.000	0.000	0.000
408	A	404	THR	0	-0.001	0.008	39.353	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	405	LEU	0	-0.012	-0.019	36.423	0.005	0.005	0.000	0.000	0.000	0.000
410	A	406	GLU	-1	-0.869	-0.954	40.949	-0.088	-0.088	0.000	0.000	0.000	0.000
411	A	407	ASP	-1	-0.754	-0.842	40.924	-0.092	-0.092	0.000	0.000	0.000	0.000
412	A	408	GLU	-1	-0.854	-0.919	40.913	-0.086	-0.086	0.000	0.000	0.000	0.000
413	A	409	GLY	0	0.047	0.008	40.674	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	410	VAL	0	0.013	0.000	35.121	-0.005	-0.005	0.000	0.000	0.000	0.000
415	A	411	MET	0	0.008	0.006	36.438	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	412	LYS	1	0.817	0.897	37.803	0.087	0.087	0.000	0.000	0.000	0.000
417	A	413	LEU	0	-0.028	-0.009	33.550	-0.004	-0.004	0.000	0.000	0.000	0.000
418	A	414	CYS	0	-0.028	-0.015	33.078	-0.011	-0.011	0.000	0.000	0.000	0.000
419	A	415	GLU	-1	-0.957	-0.974	33.487	-0.094	-0.094	0.000	0.000	0.000	0.000
420	A	416	ALA	0	-0.039	-0.029	32.909	0.001	0.001	0.000	0.000	0.000	0.000
421	A	417	VAL	0	0.024	0.008	28.175	-0.005	-0.005	0.000	0.000	0.000	0.000
422	A	418	ARG	1	0.898	0.951	29.572	0.101	0.101	0.000	0.000	0.000	0.000
423	A	419	ASN	0	0.013	0.027	31.461	0.002	0.002	0.000	0.000	0.000	0.000
424	A	420	PRO	0	0.063	0.030	28.571	-0.011	-0.011	0.000	0.000	0.000	0.000
425	A	421	ASN	0	-0.095	-0.056	27.345	-0.014	-0.014	0.000	0.000	0.000	0.000
426	A	422	CYS	0	-0.042	0.003	27.617	-0.016	-0.016	0.000	0.000	0.000	0.000
427	A	423	LYS	1	0.873	0.935	22.478	0.194	0.194	0.000	0.000	0.000	0.000
428	A	424	MET	0	0.034	0.030	22.749	-0.035	-0.035	0.000	0.000	0.000	0.000
429	A	425	GLN	0	-0.018	-0.006	17.547	-0.032	-0.032	0.000	0.000	0.000	0.000
430	A	426	GLN	0	-0.072	-0.028	20.632	-0.006	-0.006	0.000	0.000	0.000	0.000
431	A	427	LEU	0	0.019	0.001	23.616	0.005	0.005	0.000	0.000	0.000	0.000
432	A	428	ILE	0	-0.038	-0.017	24.772	0.003	0.003	0.000	0.000	0.000	0.000
433	A	429	LEU	0	-0.007	-0.015	28.654	0.011	0.011	0.000	0.000	0.000	0.000
434	A	430	TYR	0	0.052	0.016	26.252	0.006	0.006	0.000	0.000	0.000	0.000
435	A	431	ASP	-1	-0.864	-0.929	32.638	-0.141	-0.141	0.000	0.000	0.000	0.000
436	A	432	ILE	0	-0.044	-0.010	35.241	0.005	0.005	0.000	0.000	0.000	0.000
437	A	433	PHE	0	-0.066	-0.034	37.812	0.002	0.002	0.000	0.000	0.000	0.000
438	A	434	TRP	0	-0.003	-0.017	33.286	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	435	GLY	0	0.002	0.000	40.703	0.001	0.001	0.000	0.000	0.000	0.000
440	A	436	PRO	0	0.016	-0.009	39.950	-0.003	-0.003	0.000	0.000	0.000	0.000
441	A	437	GLH	0	-0.041	-0.069	39.437	0.000	0.000	0.000	0.000	0.000	0.000
442	A	438	VAL	0	0.004	0.005	36.265	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	439	ASP	-1	-0.851	-0.907	35.386	-0.115	-0.115	0.000	0.000	0.000	0.000
444	A	440	ASP	-1	-0.955	-0.976	34.632	-0.084	-0.084	0.000	0.000	0.000	0.000
445	A	441	GLU	-1	-0.901	-0.950	34.973	-0.107	-0.107	0.000	0.000	0.000	0.000
446	A	442	LEU	0	0.021	-0.004	31.230	-0.005	-0.005	0.000	0.000	0.000	0.000
447	A	443	LYS	1	0.820	0.909	28.867	0.110	0.110	0.000	0.000	0.000	0.000
448	A	444	ALA	0	0.016	0.009	30.240	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	445	LEU	0	-0.087	-0.054	29.518	0.003	0.003	0.000	0.000	0.000	0.000
450	A	446	GLU	-1	-0.884	-0.930	25.198	-0.167	-0.167	0.000	0.000	0.000	0.000
451	A	447	GLU	-1	-0.930	-0.964	25.606	-0.103	-0.103	0.000	0.000	0.000	0.000
452	A	448	ALA	0	-0.099	-0.044	27.012	0.005	0.005	0.000	0.000	0.000	0.000
453	A	449	ARG	1	0.709	0.820	24.326	0.194	0.194	0.000	0.000	0.000	0.000
454	A	450	PRO	0	0.054	0.041	21.218	-0.015	-0.015	0.000	0.000	0.000	0.000
455	A	451	ASP	-1	-0.929	-0.940	20.124	-0.248	-0.248	0.000	0.000	0.000	0.000
456	A	452	VAL	0	-0.033	-0.016	21.143	-0.029	-0.029	0.000	0.000	0.000	0.000
457	A	453	LYS	1	0.937	0.969	16.925	0.427	0.427	0.000	0.000	0.000	0.000
458	A	454	ILE	0	0.025	0.011	23.576	-0.005	-0.005	0.000	0.000	0.000	0.000
459	A	455	ILE	0	-0.023	-0.008	23.032	0.004	0.004	0.000	0.000	0.000	0.000
460	A	456	SER	0	0.060	0.034	27.170	0.009	0.009	0.000	0.000	0.000	0.000

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