FMO DATABASE

FMODB ID: YZ1K2

Calculation Name: 3TQI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TQI

Chain ID: A

ChEMBL ID:

UniProt ID: Q83BZ6

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	469
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8585051.912402
FMO2-HF: Nuclear repulsion	8400446.949466
FMO2-HF: Total energy	-184604.962936
FMO2-MP2: Total energy	-185144.304055

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:5:ILE)

Summations of interaction energy for fragment #1(A:5:ILE)

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.
-18.423	-7.316	5.278	-5.614	-10.768	-0.026

Interaction energy analysis for fragmet #1(A:5:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.055 / q_NPA : 0.031

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	7	GLN	0	-0.004	0.002	2.978	-2.629	1.232	0.084	-1.740	-2.206	0.009
4	A	8	HIS	0	0.023	0.028	4.662	-0.131	0.136	-0.001	-0.025	-0.241	0.000
5	A	9	ARG	1	0.821	0.904	6.104	0.748	0.748	0.000	0.000	0.000	0.000
6	A	10	ILE	0	0.001	0.010	8.616	-0.007	-0.007	0.000	0.000	0.000	0.000
7	A	11	LEU	0	0.006	0.009	11.971	-0.063	-0.063	0.000	0.000	0.000	0.000
8	A	12	ILE	0	-0.026	-0.012	14.619	0.043	0.043	0.000	0.000	0.000	0.000
9	A	13	LEU	0	0.059	0.030	17.123	-0.028	-0.028	0.000	0.000	0.000	0.000
10	A	14	ASP	-1	-0.844	-0.916	20.490	-0.080	-0.080	0.000	0.000	0.000	0.000
11	A	15	PHE	0	0.012	-0.013	22.608	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	16	GLY	0	-0.020	-0.022	25.551	0.008	0.008	0.000	0.000	0.000	0.000
13	A	17	SER	0	-0.044	0.001	25.348	0.001	0.001	0.000	0.000	0.000	0.000
14	A	18	GLN	0	0.002	-0.011	25.246	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	19	TYR	0	-0.035	-0.022	23.374	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	20	ALA	0	0.108	0.083	21.350	0.012	0.012	0.000	0.000	0.000	0.000
17	A	21	GLN	0	0.056	0.014	18.091	0.009	0.009	0.000	0.000	0.000	0.000
18	A	22	LEU	0	-0.096	-0.055	17.710	0.004	0.004	0.000	0.000	0.000	0.000
19	A	23	ILE	0	0.055	0.037	17.196	0.022	0.022	0.000	0.000	0.000	0.000
20	A	24	ALA	0	0.050	0.013	14.141	0.025	0.025	0.000	0.000	0.000	0.000
21	A	25	ARG	1	0.835	0.903	13.289	0.100	0.100	0.000	0.000	0.000	0.000
22	A	26	ARG	1	0.861	0.932	13.494	-0.028	-0.028	0.000	0.000	0.000	0.000
23	A	27	VAL	0	0.027	0.012	10.864	0.036	0.036	0.000	0.000	0.000	0.000
24	A	28	ARG	1	0.745	0.852	8.263	0.372	0.372	0.000	0.000	0.000	0.000
25	A	29	GLU	-1	-0.983	-0.982	9.214	0.098	0.098	0.000	0.000	0.000	0.000
26	A	30	ILE	0	-0.032	-0.005	11.593	0.027	0.027	0.000	0.000	0.000	0.000
27	A	31	GLY	0	0.045	0.039	7.634	0.069	0.069	0.000	0.000	0.000	0.000
28	A	32	VAL	0	-0.039	-0.023	6.515	0.374	0.374	0.000	0.000	0.000	0.000
29	A	33	TYR	0	-0.054	-0.050	4.780	-0.340	-0.213	-0.001	-0.007	-0.118	0.000
30	A	34	CYS	0	-0.016	0.005	6.769	0.012	0.012	0.000	0.000	0.000	0.000
31	A	35	GLU	-1	-0.793	-0.875	10.178	-0.746	-0.746	0.000	0.000	0.000	0.000
32	A	36	LEU	0	-0.058	-0.039	12.814	0.061	0.061	0.000	0.000	0.000	0.000
33	A	37	MET	0	-0.004	0.014	14.383	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	38	PRO	0	0.042	0.028	18.803	0.026	0.026	0.000	0.000	0.000	0.000
35	A	39	CYS	0	-0.064	-0.042	22.606	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	40	ASP	-1	-0.941	-0.968	24.628	-0.127	-0.127	0.000	0.000	0.000	0.000
37	A	41	ILE	0	-0.043	-0.011	19.328	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	42	ASP	-1	-0.896	-0.949	23.214	-0.162	-0.162	0.000	0.000	0.000	0.000
39	A	43	GLU	-1	-0.902	-0.938	22.208	-0.097	-0.097	0.000	0.000	0.000	0.000
40	A	44	GLU	-1	-1.006	-0.994	20.608	-0.183	-0.183	0.000	0.000	0.000	0.000
41	A	45	THR	0	0.044	0.015	17.187	-0.028	-0.028	0.000	0.000	0.000	0.000
42	A	46	ILE	0	0.013	-0.004	17.066	0.035	0.035	0.000	0.000	0.000	0.000
43	A	47	ARG	1	0.796	0.867	17.460	0.118	0.118	0.000	0.000	0.000	0.000
44	A	48	ASP	-1	-0.844	-0.915	15.782	-0.283	-0.283	0.000	0.000	0.000	0.000
45	A	49	PHE	0	-0.035	-0.012	10.546	-0.070	-0.070	0.000	0.000	0.000	0.000
46	A	50	ASN	0	-0.053	-0.010	12.386	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	51	PRO	0	-0.021	-0.002	12.381	0.018	0.018	0.000	0.000	0.000	0.000
48	A	52	HIS	0	0.047	0.007	9.116	-0.077	-0.077	0.000	0.000	0.000	0.000
49	A	53	GLY	0	0.011	-0.011	13.224	0.026	0.026	0.000	0.000	0.000	0.000
50	A	54	ILE	0	0.000	0.010	15.098	-0.025	-0.025	0.000	0.000	0.000	0.000
51	A	55	ILE	0	-0.024	-0.014	16.245	0.025	0.025	0.000	0.000	0.000	0.000
52	A	56	LEU	0	-0.006	0.010	19.302	-0.025	-0.025	0.000	0.000	0.000	0.000
53	A	57	SER	0	-0.003	-0.038	21.700	0.012	0.012	0.000	0.000	0.000	0.000
54	A	58	GLY	0	-0.001	-0.022	23.649	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	59	GLY	0	0.102	0.053	26.410	0.008	0.008	0.000	0.000	0.000	0.000
56	A	60	PRO	0	-0.052	-0.025	29.765	0.002	0.002	0.000	0.000	0.000	0.000
57	A	61	GLU	-1	-0.825	-0.897	31.112	-0.028	-0.028	0.000	0.000	0.000	0.000
58	A	71	ALA	0	-0.012	-0.016	29.872	0.003	0.003	0.000	0.000	0.000	0.000
59	A	72	PRO	0	-0.029	-0.014	25.021	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	73	ALA	0	-0.014	-0.009	26.340	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	74	PHE	0	0.090	0.042	21.507	0.009	0.009	0.000	0.000	0.000	0.000
62	A	75	ILE	0	-0.016	-0.011	21.951	0.005	0.005	0.000	0.000	0.000	0.000
63	A	76	PHE	0	-0.023	-0.017	22.973	0.014	0.014	0.000	0.000	0.000	0.000
64	A	77	GLU	-1	-0.901	-0.960	25.589	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	78	ILE	0	-0.059	-0.010	18.519	0.010	0.010	0.000	0.000	0.000	0.000
66	A	79	GLY	0	0.018	0.000	20.682	0.011	0.011	0.000	0.000	0.000	0.000
67	A	80	CYS	0	-0.056	-0.008	17.077	0.015	0.015	0.000	0.000	0.000	0.000
68	A	81	PRO	0	0.014	0.006	17.573	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	82	VAL	0	0.009	0.000	19.174	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	83	LEU	0	0.000	0.001	20.018	0.009	0.009	0.000	0.000	0.000	0.000
71	A	84	GLY	0	0.019	0.015	22.088	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	85	ILE	0	-0.039	-0.034	21.688	0.008	0.008	0.000	0.000	0.000	0.000
73	A	86	CYS	0	-0.035	-0.008	25.571	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	87	TYR	0	0.056	0.041	28.768	0.003	0.003	0.000	0.000	0.000	0.000
75	A	88	GLY	0	0.019	0.005	26.088	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	89	MET	0	-0.059	-0.024	27.066	0.004	0.004	0.000	0.000	0.000	0.000
77	A	90	GLN	0	-0.025	-0.012	29.126	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	91	THR	0	-0.028	-0.011	29.038	0.001	0.001	0.000	0.000	0.000	0.000
79	A	92	MET	0	-0.006	0.023	26.999	0.001	0.001	0.000	0.000	0.000	0.000
80	A	93	ALA	0	-0.018	-0.017	29.449	0.003	0.003	0.000	0.000	0.000	0.000
81	A	94	TYR	0	-0.062	-0.039	33.000	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	95	GLN	0	0.026	0.000	29.648	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	96	LEU	0	-0.043	0.012	29.127	0.002	0.002	0.000	0.000	0.000	0.000
84	A	97	GLY	0	0.003	-0.011	33.463	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	98	GLY	0	0.078	0.040	36.044	0.001	0.001	0.000	0.000	0.000	0.000
86	A	99	LYS	1	0.881	0.930	38.120	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	100	VAL	0	-0.009	-0.006	35.283	0.003	0.003	0.000	0.000	0.000	0.000
88	A	101	ASN	0	0.013	0.016	38.208	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	102	ARG	1	0.861	0.928	36.229	0.020	0.020	0.000	0.000	0.000	0.000
90	A	103	THR	0	0.017	-0.001	34.510	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	104	ALA	0	-0.078	-0.020	37.416	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	105	LYS	1	0.773	0.842	38.122	0.030	0.030	0.000	0.000	0.000	0.000
93	A	106	ALA	0	-0.004	0.003	36.326	0.002	0.002	0.000	0.000	0.000	0.000
94	A	107	GLU	-1	-0.767	-0.873	37.400	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	108	PHE	0	-0.052	-0.023	31.705	0.002	0.002	0.000	0.000	0.000	0.000
96	A	109	GLY	0	-0.014	-0.008	35.228	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	110	HIS	0	-0.084	-0.048	34.096	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	111	ALA	0	-0.005	0.001	35.044	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	112	GLN	0	-0.022	-0.020	35.109	0.002	0.002	0.000	0.000	0.000	0.000
100	A	113	LEU	0	-0.018	0.002	31.233	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	114	ARG	1	0.894	0.924	35.246	-0.046	-0.046	0.000	0.000	0.000	0.000
102	A	115	VAL	0	0.009	-0.001	31.196	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	116	LEU	0	-0.031	-0.010	34.341	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	117	ASN	0	-0.015	-0.035	32.274	0.009	0.009	0.000	0.000	0.000	0.000
105	A	118	PRO	0	0.070	0.019	30.361	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	119	ALA	0	-0.006	0.008	28.001	0.010	0.010	0.000	0.000	0.000	0.000
107	A	120	PHE	0	0.019	-0.002	23.482	0.007	0.007	0.000	0.000	0.000	0.000
108	A	121	LEU	0	-0.070	-0.043	22.130	0.016	0.016	0.000	0.000	0.000	0.000
109	A	122	PHE	0	-0.032	-0.025	24.329	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	123	ASP	-1	-0.908	-0.924	25.404	0.169	0.169	0.000	0.000	0.000	0.000
111	A	124	GLY	0	-0.002	-0.002	25.857	0.013	0.013	0.000	0.000	0.000	0.000
112	A	125	ILE	0	-0.108	-0.069	23.685	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	126	GLU	-1	-0.871	-0.941	27.708	0.091	0.091	0.000	0.000	0.000	0.000
114	A	127	ASP	-1	-0.856	-0.912	30.445	0.075	0.075	0.000	0.000	0.000	0.000
115	A	128	GLN	0	-0.075	-0.042	32.475	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	129	VAL	0	0.053	0.026	35.779	0.003	0.003	0.000	0.000	0.000	0.000
117	A	130	SER	0	-0.007	0.005	38.225	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	131	PRO	0	0.016	-0.014	41.513	0.002	0.002	0.000	0.000	0.000	0.000
119	A	132	GLN	0	-0.026	-0.015	44.030	0.000	0.000	0.000	0.000	0.000	0.000
120	A	133	GLY	0	-0.028	-0.001	41.498	0.001	0.001	0.000	0.000	0.000	0.000
121	A	134	GLU	-1	-0.891	-0.925	38.957	0.058	0.058	0.000	0.000	0.000	0.000
122	A	135	PRO	0	0.050	0.037	33.626	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	136	LEU	0	-0.025	-0.015	35.322	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	137	LEU	0	0.012	-0.001	28.637	0.004	0.004	0.000	0.000	0.000	0.000
125	A	138	ASP	-1	-0.849	-0.892	32.026	0.039	0.039	0.000	0.000	0.000	0.000
126	A	139	VAL	0	-0.020	-0.035	29.720	0.003	0.003	0.000	0.000	0.000	0.000
127	A	140	TRP	0	0.008	0.003	29.626	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	141	MET	0	-0.013	-0.009	30.680	0.002	0.002	0.000	0.000	0.000	0.000
129	A	142	SER	0	-0.020	-0.043	31.597	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	143	HIS	0	-0.015	-0.019	33.530	0.003	0.003	0.000	0.000	0.000	0.000
131	A	144	GLY	0	0.056	0.023	36.695	0.001	0.001	0.000	0.000	0.000	0.000
132	A	145	ASP	-1	-0.824	-0.872	32.219	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	146	ILE	0	0.000	-0.004	34.458	0.004	0.004	0.000	0.000	0.000	0.000
134	A	147	VAL	0	0.035	0.000	33.689	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	148	SER	0	-0.040	-0.021	37.018	0.002	0.002	0.000	0.000	0.000	0.000
136	A	149	GLU	-1	-0.967	-0.984	39.410	0.018	0.018	0.000	0.000	0.000	0.000
137	A	150	LEU	0	0.005	0.010	35.178	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	151	PRO	0	-0.009	0.009	33.110	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	152	PRO	0	0.022	-0.001	36.150	0.004	0.004	0.000	0.000	0.000	0.000
140	A	153	GLY	0	-0.082	-0.044	33.657	0.000	0.000	0.000	0.000	0.000	0.000
141	A	154	PHE	0	-0.004	0.004	28.818	0.007	0.007	0.000	0.000	0.000	0.000
142	A	155	GLU	-1	-0.862	-0.920	33.172	0.074	0.074	0.000	0.000	0.000	0.000
143	A	156	ALA	0	-0.019	-0.016	33.500	0.002	0.002	0.000	0.000	0.000	0.000
144	A	157	THR	0	-0.003	0.003	29.653	0.005	0.005	0.000	0.000	0.000	0.000
145	A	158	ALA	0	0.020	-0.001	32.008	0.005	0.005	0.000	0.000	0.000	0.000
146	A	159	CYS	0	-0.097	-0.012	34.083	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	160	THR	0	0.029	-0.008	36.958	0.001	0.001	0.000	0.000	0.000	0.000
148	A	161	ASP	-1	-0.887	-0.925	38.791	0.030	0.030	0.000	0.000	0.000	0.000
149	A	162	ASN	0	-0.057	-0.039	41.287	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	163	SER	0	-0.053	-0.050	37.030	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	164	PRO	0	0.024	0.012	38.627	0.004	0.004	0.000	0.000	0.000	0.000
152	A	165	LEU	0	-0.017	-0.014	36.311	0.004	0.004	0.000	0.000	0.000	0.000
153	A	166	ALA	0	0.018	0.029	33.868	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	167	ALA	0	0.011	-0.008	29.892	0.001	0.001	0.000	0.000	0.000	0.000
155	A	168	MET	0	-0.052	-0.004	29.995	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	169	ALA	0	0.050	0.004	28.513	0.006	0.006	0.000	0.000	0.000	0.000
157	A	170	ASP	-1	-0.770	-0.832	28.142	0.063	0.063	0.000	0.000	0.000	0.000
158	A	171	PHE	0	0.028	0.003	27.038	0.004	0.004	0.000	0.000	0.000	0.000
159	A	172	LYS	1	0.827	0.901	26.710	-0.055	-0.055	0.000	0.000	0.000	0.000
160	A	173	ARG	1	0.860	0.910	26.019	-0.039	-0.039	0.000	0.000	0.000	0.000
161	A	174	ARG	1	0.869	0.952	18.521	-0.177	-0.177	0.000	0.000	0.000	0.000
162	A	175	PHE	0	0.019	0.019	23.116	0.000	0.000	0.000	0.000	0.000	0.000
163	A	176	PHE	0	0.037	0.001	23.150	0.005	0.005	0.000	0.000	0.000	0.000
164	A	177	GLY	0	0.010	0.017	25.418	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	178	LEU	0	0.011	0.012	24.546	0.006	0.006	0.000	0.000	0.000	0.000
166	A	179	GLN	0	0.054	0.026	28.346	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	180	PHE	0	0.048	0.002	26.871	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	181	HIS	1	0.891	0.937	25.455	0.000	0.000	0.000	0.000	0.000	0.000
169	A	182	PRO	0	0.023	0.030	22.374	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	183	GLU	-1	-0.796	-0.920	20.732	0.019	0.019	0.000	0.000	0.000	0.000
171	A	184	VAL	0	-0.037	-0.014	22.041	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	185	THR	0	0.022	-0.010	23.973	0.005	0.005	0.000	0.000	0.000	0.000
173	A	186	HIS	0	-0.071	-0.034	25.775	0.002	0.002	0.000	0.000	0.000	0.000
174	A	187	THR	0	0.021	0.018	25.941	0.001	0.001	0.000	0.000	0.000	0.000
175	A	188	PRO	0	0.024	0.035	25.921	0.006	0.006	0.000	0.000	0.000	0.000
176	A	189	GLN	0	0.008	0.001	24.900	0.019	0.019	0.000	0.000	0.000	0.000
177	A	190	GLY	0	0.039	0.014	23.701	0.013	0.013	0.000	0.000	0.000	0.000
178	A	191	HIS	0	0.003	-0.009	18.717	0.006	0.006	0.000	0.000	0.000	0.000
179	A	192	ARG	1	0.922	0.956	18.842	-0.122	-0.122	0.000	0.000	0.000	0.000
180	A	193	ILE	0	0.044	0.041	20.639	0.019	0.019	0.000	0.000	0.000	0.000
181	A	194	LEU	0	0.003	-0.008	17.551	0.011	0.011	0.000	0.000	0.000	0.000
182	A	195	ALA	0	-0.002	-0.009	16.007	0.025	0.025	0.000	0.000	0.000	0.000
183	A	196	HIS	0	-0.019	0.001	16.737	0.054	0.054	0.000	0.000	0.000	0.000
184	A	197	PHE	0	0.015	0.003	17.082	0.022	0.022	0.000	0.000	0.000	0.000
185	A	198	VAL	0	0.020	0.004	11.903	0.016	0.016	0.000	0.000	0.000	0.000
186	A	199	ILE	0	-0.011	-0.009	11.798	0.059	0.059	0.000	0.000	0.000	0.000
187	A	200	HIS	0	-0.001	0.009	14.449	0.067	0.067	0.000	0.000	0.000	0.000
188	A	201	ILE	0	-0.059	-0.025	17.782	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	202	CYS	0	-0.069	-0.038	14.546	-0.027	-0.027	0.000	0.000	0.000	0.000
190	A	203	GLN	0	-0.079	-0.021	14.010	0.054	0.054	0.000	0.000	0.000	0.000
191	A	204	CYS	0	-0.040	0.002	9.510	0.068	0.068	0.000	0.000	0.000	0.000
192	A	205	ILE	0	-0.007	-0.014	5.897	-0.022	-0.022	0.000	0.000	0.000	0.000
193	A	206	PRO	0	-0.028	-0.007	7.170	0.356	0.356	0.000	0.000	0.000	0.000
194	A	207	ASN	0	0.014	-0.009	2.549	-1.135	-0.467	0.301	-0.255	-0.713	-0.001
195	A	208	TRP	0	-0.090	-0.040	2.684	-4.196	-1.152	1.349	-1.384	-3.008	-0.014
196	A	209	THR	0	0.008	-0.011	3.456	-0.119	0.030	0.002	0.021	-0.172	0.000
197	A	210	THR	0	-0.005	-0.016	5.125	0.037	0.037	0.000	0.000	0.000	0.000
198	A	211	LYS	1	0.870	0.914	7.200	-0.162	-0.162	0.000	0.000	0.000	0.000
199	A	212	HIS	0	0.093	0.063	2.256	-0.446	-0.231	1.333	-0.373	-1.175	0.001
200	A	213	ILE	0	-0.013	0.012	3.272	-1.946	-0.998	0.103	-0.340	-0.711	-0.003
201	A	214	ILE	0	-0.015	-0.015	4.772	-0.208	-0.175	-0.001	-0.005	-0.026	0.000
202	A	215	GLU	-1	-0.938	-0.979	5.498	-0.141	-0.141	0.000	0.000	0.000	0.000
203	A	216	ASP	-1	-0.908	-0.961	2.548	-7.847	-6.098	2.110	-1.487	-2.372	-0.018
204	A	217	SER	0	0.016	0.004	4.448	0.365	0.411	-0.001	-0.019	-0.026	0.000
205	A	218	ILE	0	-0.006	-0.007	7.593	0.186	0.186	0.000	0.000	0.000	0.000
206	A	219	ARG	1	0.870	0.930	7.107	1.028	1.028	0.000	0.000	0.000	0.000
207	A	220	ASP	-1	-0.792	-0.868	7.681	-1.113	-1.113	0.000	0.000	0.000	0.000
208	A	221	ILE	0	-0.021	-0.024	9.428	0.202	0.202	0.000	0.000	0.000	0.000
209	A	222	GLN	0	-0.064	-0.049	12.060	0.071	0.071	0.000	0.000	0.000	0.000
210	A	223	GLU	-1	-0.886	-0.933	9.526	-0.990	-0.990	0.000	0.000	0.000	0.000
211	A	224	LYS	1	0.784	0.881	10.952	1.150	1.150	0.000	0.000	0.000	0.000
212	A	225	VAL	0	-0.025	0.001	15.051	0.065	0.065	0.000	0.000	0.000	0.000
213	A	226	GLY	0	0.015	0.015	16.994	0.057	0.057	0.000	0.000	0.000	0.000
214	A	227	LYS	1	0.928	0.956	18.798	0.210	0.210	0.000	0.000	0.000	0.000
215	A	228	GLU	-1	-0.878	-0.936	21.723	-0.257	-0.257	0.000	0.000	0.000	0.000
216	A	229	GLN	0	-0.007	-0.006	21.725	-0.012	-0.012	0.000	0.000	0.000	0.000
217	A	230	VAL	0	0.022	0.007	18.839	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	231	ILE	0	-0.001	0.018	22.226	0.018	0.018	0.000	0.000	0.000	0.000
219	A	232	VAL	0	0.024	0.018	19.895	-0.023	-0.023	0.000	0.000	0.000	0.000
220	A	233	GLY	0	0.025	0.001	22.981	0.022	0.022	0.000	0.000	0.000	0.000
221	A	234	LEU	0	-0.009	-0.011	23.682	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	235	SER	0	-0.036	-0.025	25.420	0.006	0.006	0.000	0.000	0.000	0.000
223	A	236	GLY	0	0.045	0.012	24.831	-0.011	-0.011	0.000	0.000	0.000	0.000
224	A	237	GLY	0	-0.004	0.018	23.857	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	238	VAL	0	0.013	-0.005	18.624	-0.013	-0.013	0.000	0.000	0.000	0.000
226	A	239	ASP	-1	-0.727	-0.847	17.739	-0.246	-0.246	0.000	0.000	0.000	0.000
227	A	240	SER	0	0.017	0.025	18.046	-0.041	-0.041	0.000	0.000	0.000	0.000
228	A	241	ALA	0	0.000	0.003	19.965	-0.015	-0.015	0.000	0.000	0.000	0.000
229	A	242	VAL	0	0.023	0.005	14.052	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	243	THR	0	0.008	0.003	15.738	-0.051	-0.051	0.000	0.000	0.000	0.000
231	A	244	ALA	0	0.009	0.010	16.779	-0.022	-0.022	0.000	0.000	0.000	0.000
232	A	245	THR	0	-0.005	-0.013	17.453	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	246	LEU	0	-0.018	-0.003	10.593	0.014	0.014	0.000	0.000	0.000	0.000
234	A	247	VAL	0	0.035	0.004	14.421	-0.031	-0.031	0.000	0.000	0.000	0.000
235	A	248	HIS	0	-0.029	-0.012	16.298	0.001	0.001	0.000	0.000	0.000	0.000
236	A	249	LYS	1	0.849	0.912	14.652	0.261	0.261	0.000	0.000	0.000	0.000
237	A	250	ALA	0	-0.027	0.013	13.465	0.008	0.008	0.000	0.000	0.000	0.000
238	A	251	ILE	0	-0.008	-0.006	14.996	0.014	0.014	0.000	0.000	0.000	0.000
239	A	252	GLY	0	0.027	0.022	18.435	0.029	0.029	0.000	0.000	0.000	0.000
240	A	253	ASP	-1	-0.947	-0.986	21.208	-0.165	-0.165	0.000	0.000	0.000	0.000
241	A	254	GLN	0	-0.097	-0.049	20.134	0.019	0.019	0.000	0.000	0.000	0.000
242	A	255	LEU	0	-0.030	0.002	20.387	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	256	VAL	0	-0.034	-0.021	22.648	0.025	0.025	0.000	0.000	0.000	0.000
244	A	257	CYS	0	-0.018	0.000	24.264	-0.013	-0.013	0.000	0.000	0.000	0.000
245	A	258	VAL	0	-0.011	-0.002	26.177	0.017	0.017	0.000	0.000	0.000	0.000
246	A	259	LEU	0	0.016	0.004	27.994	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	260	VAL	0	-0.008	-0.004	30.385	0.009	0.009	0.000	0.000	0.000	0.000
248	A	261	ASP	-1	-0.790	-0.899	32.617	-0.094	-0.094	0.000	0.000	0.000	0.000
249	A	262	THR	0	0.020	0.004	33.176	0.005	0.005	0.000	0.000	0.000	0.000
250	A	263	GLY	0	0.013	0.008	35.958	0.004	0.004	0.000	0.000	0.000	0.000
251	A	264	LEU	0	-0.071	-0.032	35.107	0.005	0.005	0.000	0.000	0.000	0.000
252	A	265	LEU	0	0.022	0.021	31.111	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	266	ARG	1	0.852	0.859	31.737	0.083	0.083	0.000	0.000	0.000	0.000
254	A	267	LEU	0	-0.040	-0.010	35.102	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	268	ASN	0	0.043	0.019	35.129	0.001	0.001	0.000	0.000	0.000	0.000
256	A	269	GLU	-1	-0.864	-0.909	29.747	-0.113	-0.113	0.000	0.000	0.000	0.000
257	A	270	VAL	0	0.017	0.001	31.652	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	271	ASP	-1	-0.894	-0.950	32.693	-0.080	-0.080	0.000	0.000	0.000	0.000
259	A	272	GLU	-1	-0.913	-0.967	30.260	-0.087	-0.087	0.000	0.000	0.000	0.000
260	A	273	VAL	0	-0.012	-0.010	27.139	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	274	LEU	0	0.008	-0.002	28.513	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	275	ASN	0	-0.014	-0.003	30.628	0.001	0.001	0.000	0.000	0.000	0.000
263	A	276	VAL	0	-0.018	-0.001	24.463	0.003	0.003	0.000	0.000	0.000	0.000
264	A	277	PHE	0	0.010	-0.008	21.608	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	278	GLN	0	-0.006	0.010	26.556	0.002	0.002	0.000	0.000	0.000	0.000
266	A	279	LYS	1	0.848	0.919	29.821	0.086	0.086	0.000	0.000	0.000	0.000
267	A	280	HIS	0	-0.006	0.008	24.186	0.010	0.010	0.000	0.000	0.000	0.000
268	A	281	LEU	0	-0.031	-0.021	21.864	-0.010	-0.010	0.000	0.000	0.000	0.000
269	A	282	GLY	0	0.000	0.004	25.391	-0.013	-0.013	0.000	0.000	0.000	0.000
270	A	283	ALA	0	0.074	0.034	25.138	0.001	0.001	0.000	0.000	0.000	0.000
271	A	284	LYS	1	0.948	0.993	26.705	0.140	0.140	0.000	0.000	0.000	0.000
272	A	285	VAL	0	0.033	0.007	27.744	-0.012	-0.012	0.000	0.000	0.000	0.000
273	A	286	ILE	0	-0.055	-0.031	29.884	0.012	0.012	0.000	0.000	0.000	0.000
274	A	287	CYS	0	-0.011	0.002	32.005	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	288	VAL	0	-0.022	-0.016	33.519	0.004	0.004	0.000	0.000	0.000	0.000
276	A	289	ASP	-1	-0.824	-0.929	35.910	-0.087	-0.087	0.000	0.000	0.000	0.000
277	A	290	ALA	0	-0.027	-0.021	36.557	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	291	LYS	1	0.926	0.968	38.614	0.084	0.084	0.000	0.000	0.000	0.000
279	A	292	ASP	-1	-0.883	-0.944	40.488	-0.070	-0.070	0.000	0.000	0.000	0.000
280	A	293	ARG	1	0.644	0.781	38.063	0.114	0.114	0.000	0.000	0.000	0.000
281	A	294	PHE	0	0.018	-0.015	34.013	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	295	MET	0	0.019	0.036	40.076	0.002	0.002	0.000	0.000	0.000	0.000
283	A	296	LYS	1	0.946	0.972	43.367	0.075	0.075	0.000	0.000	0.000	0.000
284	A	297	ALA	0	-0.015	-0.012	41.112	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	298	LEU	0	0.015	0.004	38.496	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	299	LYS	1	0.826	0.914	42.871	0.064	0.064	0.000	0.000	0.000	0.000
287	A	300	GLY	0	0.002	0.013	46.464	0.004	0.004	0.000	0.000	0.000	0.000
288	A	301	ILE	0	-0.002	-0.008	41.739	0.000	0.000	0.000	0.000	0.000	0.000
289	A	302	SER	0	0.036	0.010	44.186	0.000	0.000	0.000	0.000	0.000	0.000
290	A	303	ASP	-1	-0.806	-0.901	41.360	-0.077	-0.077	0.000	0.000	0.000	0.000
291	A	304	PRO	0	0.016	-0.011	38.775	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	305	GLU	-1	-0.941	-0.972	37.033	-0.093	-0.093	0.000	0.000	0.000	0.000
293	A	306	GLU	-1	-0.895	-0.940	37.165	-0.092	-0.092	0.000	0.000	0.000	0.000
294	A	307	LYS	1	0.828	0.919	38.564	0.071	0.071	0.000	0.000	0.000	0.000
295	A	308	ARG	1	0.913	0.950	30.997	0.103	0.103	0.000	0.000	0.000	0.000
296	A	309	LYS	1	0.888	0.973	33.685	0.093	0.093	0.000	0.000	0.000	0.000
297	A	310	ILE	0	0.031	0.008	34.927	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	311	ALA	0	-0.042	-0.018	34.856	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	312	GLY	0	0.040	0.009	31.158	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	313	GLU	-1	-0.769	-0.880	31.314	-0.128	-0.128	0.000	0.000	0.000	0.000
301	A	314	GLN	0	-0.050	-0.023	33.564	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	315	PHE	0	-0.017	-0.001	26.953	0.004	0.004	0.000	0.000	0.000	0.000
303	A	316	ILE	0	0.056	0.025	27.779	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	317	ARG	1	0.893	0.931	30.434	0.121	0.121	0.000	0.000	0.000	0.000
305	A	318	VAL	0	-0.041	-0.013	32.884	0.001	0.001	0.000	0.000	0.000	0.000
306	A	319	PHE	0	-0.037	-0.028	26.927	0.000	0.000	0.000	0.000	0.000	0.000
307	A	320	GLU	-1	-0.921	-0.928	29.456	-0.180	-0.180	0.000	0.000	0.000	0.000
308	A	321	GLU	-1	-0.865	-0.899	31.122	-0.117	-0.117	0.000	0.000	0.000	0.000
309	A	322	GLN	0	-0.007	-0.009	30.898	0.008	0.008	0.000	0.000	0.000	0.000
310	A	323	ALA	0	0.068	0.048	28.336	-0.007	-0.007	0.000	0.000	0.000	0.000
311	A	324	LYS	1	0.936	0.987	30.184	0.138	0.138	0.000	0.000	0.000	0.000
312	A	325	LYS	1	0.873	0.903	32.961	0.130	0.130	0.000	0.000	0.000	0.000
313	A	326	LEU	0	-0.025	-0.008	30.674	0.007	0.007	0.000	0.000	0.000	0.000
314	A	327	ASN	0	-0.061	-0.033	30.771	-0.010	-0.010	0.000	0.000	0.000	0.000
315	A	328	VAL	0	-0.002	0.016	25.263	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	329	LYS	1	0.926	0.965	24.644	0.210	0.210	0.000	0.000	0.000	0.000
317	A	330	TRP	0	0.059	0.031	17.910	-0.013	-0.013	0.000	0.000	0.000	0.000
318	A	331	LEU	0	-0.022	-0.010	21.907	0.021	0.021	0.000	0.000	0.000	0.000
319	A	332	GLY	0	0.027	0.002	18.921	-0.032	-0.032	0.000	0.000	0.000	0.000
320	A	333	GLN	0	-0.047	-0.037	18.642	0.053	0.053	0.000	0.000	0.000	0.000
321	A	334	GLY	0	0.025	0.000	17.342	-0.039	-0.039	0.000	0.000	0.000	0.000
322	A	335	THR	0	-0.062	-0.048	17.185	0.024	0.024	0.000	0.000	0.000	0.000
323	A	336	ILE	0	-0.058	-0.026	14.736	-0.052	-0.052	0.000	0.000	0.000	0.000
324	A	337	TYR	0	0.053	0.021	12.849	0.027	0.027	0.000	0.000	0.000	0.000
325	A	338	PRO	0	-0.025	-0.036	14.952	0.023	0.023	0.000	0.000	0.000	0.000
326	A	339	ASP	-1	-0.814	-0.914	18.224	-0.256	-0.256	0.000	0.000	0.000	0.000
327	A	340	VAL	0	-0.056	-0.014	15.669	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	341	ILE	0	-0.050	-0.024	16.766	0.010	0.010	0.000	0.000	0.000	0.000
329	A	342	GLU	-1	-0.980	-0.966	19.542	-0.130	-0.130	0.000	0.000	0.000	0.000
330	A	343	SER	0	-0.046	-0.019	22.885	-0.009	-0.009	0.000	0.000	0.000	0.000
331	A	370	LYS	1	0.855	0.947	20.975	0.344	0.344	0.000	0.000	0.000	0.000
332	A	371	LEU	0	-0.008	-0.017	19.297	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	372	ILE	0	0.011	0.009	13.234	-0.030	-0.030	0.000	0.000	0.000	0.000
334	A	373	GLU	-1	-0.796	-0.871	14.971	-0.401	-0.401	0.000	0.000	0.000	0.000
335	A	374	PRO	0	0.010	0.000	11.594	-0.068	-0.068	0.000	0.000	0.000	0.000
336	A	375	LEU	0	0.011	-0.001	10.418	-0.097	-0.097	0.000	0.000	0.000	0.000
337	A	376	ARG	1	0.885	0.958	11.624	0.608	0.608	0.000	0.000	0.000	0.000
338	A	377	GLU	-1	-0.802	-0.868	6.527	-1.519	-1.519	0.000	0.000	0.000	0.000
339	A	378	LEU	0	-0.072	-0.019	7.304	0.081	0.081	0.000	0.000	0.000	0.000
340	A	379	PHE	0	0.072	0.019	10.853	0.039	0.039	0.000	0.000	0.000	0.000
341	A	380	LYS	1	0.872	0.902	13.613	0.186	0.186	0.000	0.000	0.000	0.000
342	A	381	ASP	-1	-0.874	-0.936	14.095	-0.099	-0.099	0.000	0.000	0.000	0.000
343	A	382	GLU	-1	-0.764	-0.868	8.829	-0.260	-0.260	0.000	0.000	0.000	0.000
344	A	383	VAL	0	0.051	0.041	11.956	-0.018	-0.018	0.000	0.000	0.000	0.000
345	A	384	ARG	1	0.930	0.969	13.722	0.123	0.123	0.000	0.000	0.000	0.000
346	A	385	LYS	1	0.954	0.975	11.287	0.047	0.047	0.000	0.000	0.000	0.000
347	A	386	LEU	0	0.033	0.010	8.499	0.016	0.016	0.000	0.000	0.000	0.000
348	A	387	GLY	0	0.021	0.006	12.401	0.007	0.007	0.000	0.000	0.000	0.000
349	A	388	LEU	0	-0.037	-0.019	16.136	0.014	0.014	0.000	0.000	0.000	0.000
350	A	389	GLU	-1	-0.869	-0.908	11.628	-0.037	-0.037	0.000	0.000	0.000	0.000
351	A	390	LEU	0	-0.052	-0.034	12.552	0.005	0.005	0.000	0.000	0.000	0.000
352	A	391	GLY	0	-0.005	0.005	15.504	0.006	0.006	0.000	0.000	0.000	0.000
353	A	392	LEU	0	-0.054	-0.014	18.296	0.011	0.011	0.000	0.000	0.000	0.000
354	A	393	PRO	0	0.016	0.016	20.869	0.010	0.010	0.000	0.000	0.000	0.000
355	A	394	ALA	0	0.061	0.002	22.578	-0.007	-0.007	0.000	0.000	0.000	0.000
356	A	395	ASP	-1	-0.946	-0.976	23.628	-0.082	-0.082	0.000	0.000	0.000	0.000
357	A	396	LEU	0	0.000	0.009	22.317	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	397	ILE	0	0.000	-0.008	18.829	-0.011	-0.011	0.000	0.000	0.000	0.000
359	A	398	TYR	0	-0.036	-0.030	19.703	-0.009	-0.009	0.000	0.000	0.000	0.000
360	A	399	ARG	1	0.855	0.936	23.478	0.120	0.120	0.000	0.000	0.000	0.000
361	A	400	HIS	0	-0.018	-0.005	25.200	-0.012	-0.012	0.000	0.000	0.000	0.000
362	A	401	PRO	0	-0.005	-0.006	24.544	-0.007	-0.007	0.000	0.000	0.000	0.000
363	A	402	PHE	0	0.009	0.016	26.349	0.013	0.013	0.000	0.000	0.000	0.000
364	A	403	PRO	0	0.007	0.019	27.226	-0.011	-0.011	0.000	0.000	0.000	0.000
365	A	404	GLY	0	0.059	0.025	27.895	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	405	PRO	0	-0.007	-0.010	28.560	0.001	0.001	0.000	0.000	0.000	0.000
367	A	406	GLY	0	0.025	0.015	31.379	0.006	0.006	0.000	0.000	0.000	0.000
368	A	407	LEU	0	-0.065	-0.067	32.847	0.004	0.004	0.000	0.000	0.000	0.000
369	A	408	ALA	0	-0.006	0.025	35.943	0.005	0.005	0.000	0.000	0.000	0.000
370	A	409	ILE	0	0.014	0.016	33.162	0.003	0.003	0.000	0.000	0.000	0.000
371	A	410	ARG	1	0.833	0.888	31.902	0.085	0.085	0.000	0.000	0.000	0.000
372	A	411	ILE	0	0.025	0.025	38.883	0.005	0.005	0.000	0.000	0.000	0.000
373	A	412	LEU	0	-0.024	-0.016	41.629	-0.003	-0.003	0.000	0.000	0.000	0.000
374	A	413	GLY	0	0.010	0.005	43.650	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	414	GLU	-1	-0.845	-0.894	44.262	-0.062	-0.062	0.000	0.000	0.000	0.000
376	A	415	VAL	0	-0.005	-0.010	40.779	0.002	0.002	0.000	0.000	0.000	0.000
377	A	416	SER	0	0.043	0.009	43.848	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	417	ALA	0	0.054	0.012	44.480	0.000	0.000	0.000	0.000	0.000	0.000
379	A	418	GLU	-1	-0.884	-0.937	45.478	-0.047	-0.047	0.000	0.000	0.000	0.000
380	A	419	TYR	0	0.000	-0.011	45.538	0.001	0.001	0.000	0.000	0.000	0.000
381	A	420	ILE	0	-0.024	0.002	40.978	0.001	0.001	0.000	0.000	0.000	0.000
382	A	421	ASN	0	-0.025	-0.015	42.685	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	422	ILE	0	0.034	0.028	44.829	0.001	0.001	0.000	0.000	0.000	0.000
384	A	423	LEU	0	-0.025	-0.009	39.713	0.002	0.002	0.000	0.000	0.000	0.000
385	A	424	LYS	1	0.891	0.936	37.833	0.080	0.080	0.000	0.000	0.000	0.000
386	A	425	GLN	0	0.014	0.012	40.909	0.001	0.001	0.000	0.000	0.000	0.000
387	A	426	ALA	0	0.054	0.026	43.369	0.002	0.002	0.000	0.000	0.000	0.000
388	A	427	ASP	-1	-0.790	-0.876	36.776	-0.067	-0.067	0.000	0.000	0.000	0.000
389	A	428	ALA	0	-0.002	0.005	38.756	0.000	0.000	0.000	0.000	0.000	0.000
390	A	429	ILE	0	0.012	0.007	39.771	0.001	0.001	0.000	0.000	0.000	0.000
391	A	430	PHE	0	-0.057	-0.031	38.318	0.003	0.003	0.000	0.000	0.000	0.000
392	A	431	ILE	0	-0.014	-0.015	34.254	0.001	0.001	0.000	0.000	0.000	0.000
393	A	432	GLU	-1	-0.811	-0.864	36.774	-0.037	-0.037	0.000	0.000	0.000	0.000
394	A	433	GLU	-1	-0.778	-0.882	38.969	-0.027	-0.027	0.000	0.000	0.000	0.000
395	A	434	LEU	0	-0.009	0.009	35.660	-0.003	-0.003	0.000	0.000	0.000	0.000
396	A	435	LYS	1	0.936	0.958	31.149	0.060	0.060	0.000	0.000	0.000	0.000
397	A	436	LYS	1	0.789	0.882	36.114	0.035	0.035	0.000	0.000	0.000	0.000
398	A	437	SER	0	-0.073	-0.032	38.680	0.002	0.002	0.000	0.000	0.000	0.000
399	A	438	ASP	-1	-0.889	-0.925	34.923	-0.018	-0.018	0.000	0.000	0.000	0.000
400	A	439	TYR	0	0.017	-0.001	34.680	0.001	0.001	0.000	0.000	0.000	0.000
401	A	440	TYR	0	-0.017	-0.006	29.034	-0.003	-0.003	0.000	0.000	0.000	0.000
402	A	441	HIS	0	0.022	-0.017	26.733	0.002	0.002	0.000	0.000	0.000	0.000
403	A	442	GLN	0	-0.039	0.000	29.462	0.002	0.002	0.000	0.000	0.000	0.000
404	A	443	VAL	0	-0.029	-0.008	31.634	0.003	0.003	0.000	0.000	0.000	0.000
405	A	444	SER	0	-0.020	-0.016	28.090	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	445	GLN	0	-0.027	-0.031	28.487	-0.005	-0.005	0.000	0.000	0.000	0.000
407	A	446	ALA	0	-0.003	0.000	31.148	0.006	0.006	0.000	0.000	0.000	0.000
408	A	447	PHE	0	-0.040	-0.019	33.415	-0.005	-0.005	0.000	0.000	0.000	0.000
409	A	448	ALA	0	0.031	0.029	36.518	0.004	0.004	0.000	0.000	0.000	0.000
410	A	449	VAL	0	-0.034	-0.024	38.797	-0.005	-0.005	0.000	0.000	0.000	0.000
411	A	450	PHE	0	0.025	0.007	41.283	0.004	0.004	0.000	0.000	0.000	0.000
412	A	451	MET	0	0.019	0.004	44.467	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	452	PRO	0	-0.008	0.005	46.951	0.002	0.002	0.000	0.000	0.000	0.000
414	A	453	LEU	0	-0.003	-0.017	49.813	0.001	0.001	0.000	0.000	0.000	0.000
415	A	454	LYS	1	0.879	0.963	52.544	0.039	0.039	0.000	0.000	0.000	0.000
416	A	455	SER	0	-0.021	0.010	54.639	0.001	0.001	0.000	0.000	0.000	0.000
417	A	456	VAL	0	0.088	0.050	56.703	0.000	0.000	0.000	0.000	0.000	0.000
418	A	465	TYR	0	-0.040	-0.045	58.716	0.000	0.000	0.000	0.000	0.000	0.000
419	A	466	GLY	0	-0.007	-0.012	55.230	0.000	0.000	0.000	0.000	0.000	0.000
420	A	467	TYR	0	-0.036	-0.018	50.090	0.001	0.001	0.000	0.000	0.000	0.000
421	A	468	ILE	0	0.037	0.031	48.715	0.001	0.001	0.000	0.000	0.000	0.000
422	A	469	ILE	0	0.016	0.015	44.040	-0.003	-0.003	0.000	0.000	0.000	0.000
423	A	470	ALA	0	0.005	-0.001	43.122	0.003	0.003	0.000	0.000	0.000	0.000
424	A	471	LEU	0	-0.038	-0.009	41.074	-0.003	-0.003	0.000	0.000	0.000	0.000
425	A	472	ARG	1	0.814	0.898	36.136	0.054	0.054	0.000	0.000	0.000	0.000
426	A	473	ALA	0	0.048	0.009	35.452	-0.003	-0.003	0.000	0.000	0.000	0.000
427	A	474	VAL	0	-0.001	0.018	31.840	0.003	0.003	0.000	0.000	0.000	0.000
428	A	475	LYS	1	0.927	0.964	30.558	0.018	0.018	0.000	0.000	0.000	0.000
429	A	483	GLN	0	-0.037	-0.011	31.510	-0.002	-0.002	0.000	0.000	0.000	0.000
430	A	484	TRP	0	-0.001	-0.012	35.330	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	485	ALA	0	-0.002	-0.002	35.886	0.003	0.003	0.000	0.000	0.000	0.000
432	A	486	ASP	-1	-0.910	-0.935	37.641	-0.017	-0.017	0.000	0.000	0.000	0.000
433	A	487	LEU	0	-0.028	-0.012	37.739	0.002	0.002	0.000	0.000	0.000	0.000
434	A	488	PRO	0	0.069	0.032	41.223	0.000	0.000	0.000	0.000	0.000	0.000
435	A	489	HIS	0	0.075	0.025	44.405	-0.002	-0.002	0.000	0.000	0.000	0.000
436	A	490	GLU	-1	-0.924	-0.963	47.160	-0.014	-0.014	0.000	0.000	0.000	0.000
437	A	491	PHE	0	0.016	-0.001	40.255	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	492	LEU	0	0.044	0.020	42.513	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	493	SER	0	-0.038	-0.012	45.584	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	494	LYS	1	0.857	0.923	44.749	0.023	0.023	0.000	0.000	0.000	0.000
441	A	495	VAL	0	0.011	0.014	42.537	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	496	SER	0	-0.022	-0.043	45.751	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	497	HIS	0	-0.010	-0.013	48.258	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	498	ARG	1	0.798	0.883	43.782	0.035	0.035	0.000	0.000	0.000	0.000
445	A	499	ILE	0	0.012	0.011	43.947	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	500	VAL	0	-0.042	-0.020	48.198	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	501	ASN	0	-0.085	-0.044	51.729	0.001	0.001	0.000	0.000	0.000	0.000
448	A	502	GLU	-1	-0.878	-0.931	47.895	-0.034	-0.034	0.000	0.000	0.000	0.000
449	A	503	ILE	0	-0.061	-0.010	46.161	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	504	LYS	1	0.950	0.988	50.643	0.039	0.039	0.000	0.000	0.000	0.000
451	A	505	GLU	-1	-0.898	-0.974	51.873	-0.042	-0.042	0.000	0.000	0.000	0.000
452	A	506	VAL	0	0.012	0.012	49.148	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	507	SER	0	-0.038	-0.019	52.183	0.001	0.001	0.000	0.000	0.000	0.000
454	A	508	ARG	1	0.921	0.946	51.926	0.028	0.028	0.000	0.000	0.000	0.000
455	A	509	VAL	0	0.011	0.021	45.999	-0.002	-0.002	0.000	0.000	0.000	0.000
456	A	510	VAL	0	-0.046	-0.031	46.182	0.002	0.002	0.000	0.000	0.000	0.000
457	A	511	TYR	0	-0.001	-0.014	39.859	-0.003	-0.003	0.000	0.000	0.000	0.000
458	A	512	ASP	-1	-0.807	-0.899	40.269	-0.044	-0.044	0.000	0.000	0.000	0.000
459	A	513	MET	0	-0.007	0.006	41.597	0.001	0.001	0.000	0.000	0.000	0.000
460	A	514	THR	0	-0.007	-0.014	40.605	0.003	0.003	0.000	0.000	0.000	0.000
461	A	515	ASN	0	0.012	-0.004	37.462	-0.004	-0.004	0.000	0.000	0.000	0.000
462	A	516	LYS	1	1.006	0.998	29.332	0.051	0.051	0.000	0.000	0.000	0.000
463	A	517	PRO	0	-0.047	-0.025	34.765	-0.003	-0.003	0.000	0.000	0.000	0.000
464	A	518	PRO	0	-0.014	0.010	36.294	-0.002	-0.002	0.000	0.000	0.000	0.000
465	A	519	ALA	0	0.035	0.022	38.395	-0.002	-0.002	0.000	0.000	0.000	0.000
466	A	520	THR	0	0.017	0.007	34.401	-0.002	-0.002	0.000	0.000	0.000	0.000
467	A	521	ILE	0	0.007	0.006	29.999	0.003	0.003	0.000	0.000	0.000	0.000
468	A	522	GLU	-1	-0.794	-0.878	32.047	-0.084	-0.084	0.000	0.000	0.000	0.000
469	A	523	TRP	0	0.016	0.001	34.778	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ILE)