FMO DATABASE

FMODB ID: KGYY3

Calculation Name: 3F8T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3F8T

Chain ID: A

ChEMBL ID:

UniProt ID: Q8TWB5

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	461
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8275885.684529
FMO2-HF: Nuclear repulsion	8096629.415094
FMO2-HF: Total energy	-179256.269436
FMO2-MP2: Total energy	-179786.196167

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:18:ARG)

Summations of interaction energy for fragment #1(A:18:ARG)

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.
-32.981	-24.426	3.534	-4.79	-7.299	-0.043

Interaction energy analysis for fragmet #1(A:18:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.001 / q_NPA : 1.004

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	20	GLY	0	0.015	0.005	2.826	3.397	5.783	0.111	-1.049	-1.448	0.002
4	A	21	GLU	-1	-0.877	-0.943	2.442	-64.697	-59.213	3.422	-3.616	-5.290	-0.045
5	A	22	VAL	0	-0.037	-0.015	3.528	5.663	6.140	0.003	-0.106	-0.374	0.000
6	A	23	ALA	0	-0.008	-0.017	6.080	3.429	3.429	0.000	0.000	0.000	0.000
7	A	24	SER	0	-0.026	-0.004	7.103	3.157	3.157	0.000	0.000	0.000	0.000
8	A	25	ARG	1	0.867	0.919	5.099	31.549	31.549	0.000	0.000	0.000	0.000
9	A	26	PHE	0	0.014	0.004	9.267	2.180	2.180	0.000	0.000	0.000	0.000
10	A	27	GLY	0	-0.008	0.004	12.063	1.373	1.373	0.000	0.000	0.000	0.000
11	A	28	LEU	0	-0.045	-0.020	11.023	1.108	1.108	0.000	0.000	0.000	0.000
12	A	29	PRO	0	0.035	0.009	10.764	-2.121	-2.121	0.000	0.000	0.000	0.000
13	A	30	THR	0	0.033	0.000	5.401	0.899	0.899	0.000	0.000	0.000	0.000
14	A	31	ARG	1	0.759	0.841	8.357	18.033	18.033	0.000	0.000	0.000	0.000
15	A	32	VAL	0	0.020	0.022	10.084	0.550	0.550	0.000	0.000	0.000	0.000
16	A	33	LEU	0	0.035	0.016	7.834	0.793	0.793	0.000	0.000	0.000	0.000
17	A	34	ILE	0	-0.028	-0.013	4.245	-0.669	-0.532	-0.001	-0.013	-0.123	0.000
18	A	35	GLU	-1	-0.825	-0.891	8.032	-20.568	-20.568	0.000	0.000	0.000	0.000
19	A	36	ILE	0	0.042	0.023	11.506	1.261	1.261	0.000	0.000	0.000	0.000
20	A	37	VAL	0	-0.030	-0.005	7.745	1.069	1.069	0.000	0.000	0.000	0.000
21	A	38	ARG	1	0.920	0.966	8.161	27.244	27.244	0.000	0.000	0.000	0.000
22	A	39	THR	0	-0.033	-0.008	12.288	1.311	1.311	0.000	0.000	0.000	0.000
23	A	40	GLU	-1	-0.856	-0.933	15.660	-14.284	-14.284	0.000	0.000	0.000	0.000
24	A	41	SER	0	-0.019	-0.032	18.083	-0.058	-0.058	0.000	0.000	0.000	0.000
25	A	42	PHE	0	0.040	0.038	10.444	0.080	0.080	0.000	0.000	0.000	0.000
26	A	43	GLN	0	-0.016	-0.023	10.879	0.775	0.775	0.000	0.000	0.000	0.000
27	A	44	ARG	1	0.852	0.936	15.048	15.084	15.084	0.000	0.000	0.000	0.000
28	A	45	SER	0	-0.026	-0.027	17.608	0.321	0.321	0.000	0.000	0.000	0.000
29	A	46	LEU	0	0.033	0.011	10.108	0.294	0.294	0.000	0.000	0.000	0.000
30	A	47	ALA	0	-0.029	-0.008	14.652	0.096	0.096	0.000	0.000	0.000	0.000
31	A	48	ARG	1	0.939	0.966	16.475	12.456	12.456	0.000	0.000	0.000	0.000
32	A	49	VAL	0	0.052	0.048	14.487	0.707	0.707	0.000	0.000	0.000	0.000
33	A	50	THR	0	0.051	0.030	17.365	0.475	0.475	0.000	0.000	0.000	0.000
34	A	51	SER	0	-0.087	-0.043	19.568	0.608	0.608	0.000	0.000	0.000	0.000
35	A	52	GLY	0	0.071	0.030	21.330	0.483	0.483	0.000	0.000	0.000	0.000
36	A	53	LYS	1	0.819	0.914	21.372	10.974	10.974	0.000	0.000	0.000	0.000
37	A	54	PRO	0	-0.005	-0.005	19.212	-0.375	-0.375	0.000	0.000	0.000	0.000
38	A	55	VAL	0	0.042	0.030	14.033	0.117	0.117	0.000	0.000	0.000	0.000
39	A	56	VAL	0	-0.065	-0.045	17.217	0.505	0.505	0.000	0.000	0.000	0.000
40	A	57	LEU	0	0.018	0.017	16.111	-0.660	-0.660	0.000	0.000	0.000	0.000
41	A	58	ASP	-1	-0.796	-0.912	18.632	-11.550	-11.550	0.000	0.000	0.000	0.000
42	A	59	LEU	0	-0.036	-0.033	19.932	-0.472	-0.472	0.000	0.000	0.000	0.000
43	A	60	ARG	1	0.891	0.942	21.909	11.177	11.177	0.000	0.000	0.000	0.000
44	A	61	GLU	-1	-0.828	-0.887	19.045	-14.604	-14.604	0.000	0.000	0.000	0.000
45	A	62	LEU	0	-0.038	-0.026	15.263	-1.082	-1.082	0.000	0.000	0.000	0.000
46	A	63	ASP	-1	-0.749	-0.867	17.688	-14.992	-14.992	0.000	0.000	0.000	0.000
47	A	64	SER	0	0.051	0.013	19.600	-0.048	-0.048	0.000	0.000	0.000	0.000
48	A	65	ASP	-1	-0.857	-0.919	21.961	-12.355	-12.355	0.000	0.000	0.000	0.000
49	A	66	LEU	0	-0.074	-0.026	14.709	-0.250	-0.250	0.000	0.000	0.000	0.000
50	A	67	ALA	0	0.008	0.001	18.940	-0.201	-0.201	0.000	0.000	0.000	0.000
51	A	68	SER	0	0.019	0.007	20.949	0.283	0.283	0.000	0.000	0.000	0.000
52	A	69	TRP	0	0.008	0.007	16.221	0.023	0.023	0.000	0.000	0.000	0.000
53	A	70	ILE	0	-0.003	-0.013	16.205	-0.170	-0.170	0.000	0.000	0.000	0.000
54	A	71	ALA	0	0.018	0.018	19.653	0.102	0.102	0.000	0.000	0.000	0.000
55	A	72	THR	0	-0.023	-0.033	22.892	0.443	0.443	0.000	0.000	0.000	0.000
56	A	73	HIS	1	0.854	0.931	19.346	14.730	14.730	0.000	0.000	0.000	0.000
57	A	74	ALA	0	0.082	0.052	19.278	-0.725	-0.725	0.000	0.000	0.000	0.000
58	A	75	ARG	1	0.932	0.979	18.611	13.371	13.371	0.000	0.000	0.000	0.000
59	A	76	LEU	0	-0.049	-0.018	15.892	0.101	0.101	0.000	0.000	0.000	0.000
60	A	77	VAL	0	0.023	0.003	14.315	-0.961	-0.961	0.000	0.000	0.000	0.000
61	A	78	GLU	-1	-0.773	-0.852	14.029	-14.672	-14.672	0.000	0.000	0.000	0.000
62	A	79	PRO	0	-0.042	-0.018	14.240	-0.143	-0.143	0.000	0.000	0.000	0.000
63	A	80	ALA	0	0.035	0.027	10.289	-0.591	-0.591	0.000	0.000	0.000	0.000
64	A	81	LEU	0	-0.012	-0.019	9.636	-1.269	-1.269	0.000	0.000	0.000	0.000
65	A	82	ARG	1	0.833	0.887	11.364	14.686	14.686	0.000	0.000	0.000	0.000
66	A	83	GLU	-1	-0.783	-0.855	7.114	-21.620	-21.620	0.000	0.000	0.000	0.000
67	A	84	LEU	0	-0.030	-0.008	5.590	-0.810	-0.810	0.000	0.000	0.000	0.000
68	A	85	VAL	0	0.005	-0.004	8.014	0.109	0.109	0.000	0.000	0.000	0.000
69	A	86	ARG	1	0.896	0.947	10.265	17.861	17.861	0.000	0.000	0.000	0.000
70	A	87	THR	0	-0.070	-0.046	4.635	-0.513	-0.442	-0.001	-0.006	-0.064	0.000
71	A	88	VAL	0	-0.056	-0.024	7.992	-0.202	-0.202	0.000	0.000	0.000	0.000
72	A	89	ALA	0	0.005	0.001	10.099	0.616	0.616	0.000	0.000	0.000	0.000
73	A	90	PRO	0	-0.020	-0.010	11.703	0.410	0.410	0.000	0.000	0.000	0.000
74	A	91	ASP	-1	-0.925	-0.952	14.056	-13.608	-13.608	0.000	0.000	0.000	0.000
75	A	92	VAL	0	-0.046	-0.020	16.655	0.768	0.768	0.000	0.000	0.000	0.000
76	A	93	GLU	-1	-0.836	-0.907	16.897	-12.260	-12.260	0.000	0.000	0.000	0.000
77	A	94	PRO	0	-0.010	-0.011	14.207	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	95	ARG	1	0.808	0.895	16.282	11.963	11.963	0.000	0.000	0.000	0.000
79	A	96	VAL	0	0.030	0.008	14.567	-0.364	-0.364	0.000	0.000	0.000	0.000
80	A	97	ARG	1	0.848	0.930	17.843	12.644	12.644	0.000	0.000	0.000	0.000
81	A	98	PHE	0	0.054	0.025	17.537	-0.551	-0.551	0.000	0.000	0.000	0.000
82	A	99	ARG	1	0.867	0.897	21.798	11.962	11.962	0.000	0.000	0.000	0.000
83	A	100	GLY	0	0.069	0.025	23.840	-0.362	-0.362	0.000	0.000	0.000	0.000
84	A	101	LEU	0	-0.011	0.012	25.211	-0.144	-0.144	0.000	0.000	0.000	0.000
85	A	102	PRO	0	0.055	0.029	25.131	0.483	0.483	0.000	0.000	0.000	0.000
86	A	103	HIS	0	0.088	0.030	28.046	-0.143	-0.143	0.000	0.000	0.000	0.000
87	A	104	ARG	1	0.947	0.981	28.191	10.928	10.928	0.000	0.000	0.000	0.000
88	A	105	PHE	0	-0.035	-0.016	26.303	-0.103	-0.103	0.000	0.000	0.000	0.000
89	A	106	ARG	1	0.875	0.932	29.648	9.903	9.903	0.000	0.000	0.000	0.000
90	A	107	ARG	1	0.765	0.854	32.623	8.627	8.627	0.000	0.000	0.000	0.000
91	A	108	VAL	0	0.005	0.004	32.055	0.160	0.160	0.000	0.000	0.000	0.000
92	A	109	GLU	-1	-0.812	-0.878	35.310	-7.449	-7.449	0.000	0.000	0.000	0.000
93	A	110	ARG	1	0.812	0.901	36.929	7.584	7.584	0.000	0.000	0.000	0.000
94	A	111	ILE	0	0.032	0.009	32.558	-0.288	-0.288	0.000	0.000	0.000	0.000
95	A	112	ARG	1	0.971	0.987	32.386	8.114	8.114	0.000	0.000	0.000	0.000
96	A	113	PRO	0	-0.028	-0.025	32.710	-0.210	-0.210	0.000	0.000	0.000	0.000
97	A	114	MET	0	-0.029	0.002	28.854	-0.274	-0.274	0.000	0.000	0.000	0.000
98	A	115	ASP	-1	-0.780	-0.887	28.207	-10.574	-10.574	0.000	0.000	0.000	0.000
99	A	116	GLY	0	-0.038	-0.021	24.268	-0.283	-0.283	0.000	0.000	0.000	0.000
100	A	117	ALA	0	-0.028	-0.010	23.058	-0.723	-0.723	0.000	0.000	0.000	0.000
101	A	118	LEU	0	-0.068	-0.039	22.372	0.213	0.213	0.000	0.000	0.000	0.000
102	A	119	ILE	0	-0.011	-0.010	24.849	0.073	0.073	0.000	0.000	0.000	0.000
103	A	120	SER	0	-0.071	-0.058	28.267	-0.131	-0.131	0.000	0.000	0.000	0.000
104	A	121	ILE	0	0.016	0.018	30.970	0.069	0.069	0.000	0.000	0.000	0.000
105	A	122	GLU	-1	-0.773	-0.891	34.411	-7.940	-7.940	0.000	0.000	0.000	0.000
106	A	123	GLY	0	0.058	0.032	37.463	0.061	0.061	0.000	0.000	0.000	0.000
107	A	124	VAL	0	0.022	0.025	40.424	-0.054	-0.054	0.000	0.000	0.000	0.000
108	A	125	VAL	0	-0.052	-0.022	38.988	-0.055	-0.055	0.000	0.000	0.000	0.000
109	A	126	ARG	1	0.899	0.939	41.538	6.674	6.674	0.000	0.000	0.000	0.000
110	A	127	GLU	-1	-0.823	-0.903	41.874	-6.779	-6.779	0.000	0.000	0.000	0.000
111	A	128	VAL	0	-0.019	-0.013	39.051	-0.243	-0.243	0.000	0.000	0.000	0.000
112	A	129	ARG	1	0.913	0.956	37.170	7.689	7.689	0.000	0.000	0.000	0.000
113	A	130	GLY	0	0.010	-0.003	37.249	-0.285	-0.285	0.000	0.000	0.000	0.000
114	A	131	ALA	0	0.029	0.028	37.807	0.152	0.152	0.000	0.000	0.000	0.000
115	A	132	GLU	-1	-0.881	-0.929	34.979	-7.846	-7.846	0.000	0.000	0.000	0.000
116	A	133	ARG	1	0.820	0.897	28.214	9.041	9.041	0.000	0.000	0.000	0.000
117	A	134	LEU	0	0.010	0.010	35.194	0.118	0.118	0.000	0.000	0.000	0.000
118	A	135	GLU	-1	-0.882	-0.936	32.847	-8.665	-8.665	0.000	0.000	0.000	0.000
119	A	136	HIS	0	-0.050	-0.033	32.764	-0.412	-0.412	0.000	0.000	0.000	0.000
120	A	137	ALA	0	0.016	0.011	35.219	0.188	0.188	0.000	0.000	0.000	0.000
121	A	138	ILE	0	-0.043	-0.008	36.919	-0.149	-0.149	0.000	0.000	0.000	0.000
122	A	139	VAL	0	-0.019	-0.011	36.736	0.139	0.139	0.000	0.000	0.000	0.000
123	A	140	ASP	-1	-0.791	-0.884	39.413	-6.945	-6.945	0.000	0.000	0.000	0.000
124	A	141	THR	0	-0.030	-0.025	37.786	0.075	0.075	0.000	0.000	0.000	0.000
125	A	142	GLY	0	0.031	0.030	40.910	-0.024	-0.024	0.000	0.000	0.000	0.000
126	A	143	SER	0	-0.019	-0.026	41.979	0.166	0.166	0.000	0.000	0.000	0.000
127	A	144	GLU	-1	-0.879	-0.945	37.750	-7.999	-7.999	0.000	0.000	0.000	0.000
128	A	145	LEU	0	0.004	0.008	41.209	-0.051	-0.051	0.000	0.000	0.000	0.000
129	A	146	VAL	0	0.012	0.012	34.639	-0.099	-0.099	0.000	0.000	0.000	0.000
130	A	147	ALA	0	0.034	0.027	35.386	0.068	0.068	0.000	0.000	0.000	0.000
131	A	148	VAL	0	-0.022	-0.020	31.739	-0.316	-0.316	0.000	0.000	0.000	0.000
132	A	149	ARG	1	0.847	0.901	27.395	10.081	10.081	0.000	0.000	0.000	0.000
133	A	150	LEU	0	0.040	0.009	29.717	-0.311	-0.311	0.000	0.000	0.000	0.000
134	A	151	HIS	0	-0.085	-0.045	26.297	-0.052	-0.052	0.000	0.000	0.000	0.000
135	A	152	GLY	0	0.040	0.024	27.904	-0.225	-0.225	0.000	0.000	0.000	0.000
136	A	153	HIS	1	0.759	0.875	26.366	10.127	10.127	0.000	0.000	0.000	0.000
137	A	154	ARG	1	0.967	0.981	31.419	7.834	7.834	0.000	0.000	0.000	0.000
138	A	155	LEU	0	-0.012	-0.005	35.166	-0.088	-0.088	0.000	0.000	0.000	0.000
139	A	156	GLY	0	0.029	0.012	38.000	0.030	0.030	0.000	0.000	0.000	0.000
140	A	157	PRO	0	0.015	0.001	41.453	-0.077	-0.077	0.000	0.000	0.000	0.000
141	A	158	GLY	0	0.084	0.054	44.074	0.083	0.083	0.000	0.000	0.000	0.000
142	A	159	LEU	0	-0.047	-0.016	39.526	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	160	ARG	1	0.860	0.927	41.091	7.212	7.212	0.000	0.000	0.000	0.000
144	A	161	VAL	0	-0.046	-0.035	36.396	-0.100	-0.100	0.000	0.000	0.000	0.000
145	A	162	GLU	-1	-0.747	-0.823	32.775	-9.030	-9.030	0.000	0.000	0.000	0.000
146	A	163	ILE	0	-0.056	-0.028	30.556	-0.091	-0.091	0.000	0.000	0.000	0.000
147	A	164	LEU	0	0.009	0.010	25.044	-0.048	-0.048	0.000	0.000	0.000	0.000
148	A	165	GLY	0	0.022	-0.010	25.628	-0.057	-0.057	0.000	0.000	0.000	0.000
149	A	166	ILE	0	-0.039	-0.010	20.755	-0.214	-0.214	0.000	0.000	0.000	0.000
150	A	167	VAL	0	0.011	0.027	25.106	0.230	0.230	0.000	0.000	0.000	0.000
151	A	168	ARG	1	0.826	0.899	20.161	11.949	11.949	0.000	0.000	0.000	0.000
152	A	169	SER	0	0.001	-0.016	27.254	0.283	0.283	0.000	0.000	0.000	0.000
153	A	170	ALA	0	-0.049	-0.025	30.483	0.241	0.241	0.000	0.000	0.000	0.000
154	A	171	THR	0	0.001	0.013	30.831	0.341	0.341	0.000	0.000	0.000	0.000
155	A	172	LEU	0	-0.005	0.008	28.231	-0.385	-0.385	0.000	0.000	0.000	0.000
156	A	173	ASP	-1	-0.765	-0.837	25.240	-10.540	-10.540	0.000	0.000	0.000	0.000
157	A	174	ALA	0	0.028	0.015	26.229	-0.339	-0.339	0.000	0.000	0.000	0.000
158	A	175	LEU	0	-0.028	-0.020	21.535	-0.163	-0.163	0.000	0.000	0.000	0.000
159	A	176	GLU	-1	-0.854	-0.920	25.092	-11.041	-11.041	0.000	0.000	0.000	0.000
160	A	177	VAL	0	0.013	0.005	28.008	0.044	0.044	0.000	0.000	0.000	0.000
161	A	178	HIS	0	-0.046	-0.028	29.130	0.190	0.190	0.000	0.000	0.000	0.000
162	A	179	LYS	1	0.983	0.985	34.158	7.426	7.426	0.000	0.000	0.000	0.000
163	A	180	LYS	1	0.858	0.934	35.354	8.236	8.236	0.000	0.000	0.000	0.000
164	A	181	ASP	-1	-0.825	-0.900	40.490	-6.776	-6.776	0.000	0.000	0.000	0.000
165	A	182	PRO	0	-0.053	-0.028	44.100	-0.119	-0.119	0.000	0.000	0.000	0.000
166	A	183	ILE	0	0.072	0.050	46.253	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	184	PRO	0	-0.028	-0.025	44.493	-0.149	-0.149	0.000	0.000	0.000	0.000
168	A	185	GLU	-1	-0.876	-0.930	40.868	-7.498	-7.498	0.000	0.000	0.000	0.000
169	A	186	VAL	0	-0.022	-0.006	44.970	-0.060	-0.060	0.000	0.000	0.000	0.000
170	A	187	HIS	0	-0.045	-0.043	42.110	0.113	0.113	0.000	0.000	0.000	0.000
171	A	188	PRO	0	0.000	0.030	45.391	-0.130	-0.130	0.000	0.000	0.000	0.000
172	A	189	ASP	-1	-0.856	-0.924	46.436	-6.598	-6.598	0.000	0.000	0.000	0.000
173	A	190	PRO	0	-0.018	-0.033	46.822	0.110	0.110	0.000	0.000	0.000	0.000
174	A	191	ALA	0	-0.004	0.007	50.048	0.131	0.131	0.000	0.000	0.000	0.000
175	A	192	GLU	-1	-0.726	-0.824	49.506	-6.310	-6.310	0.000	0.000	0.000	0.000
176	A	193	LEU	0	-0.041	-0.022	50.237	0.087	0.087	0.000	0.000	0.000	0.000
177	A	194	GLU	-1	-0.888	-0.935	52.765	-5.451	-5.451	0.000	0.000	0.000	0.000
178	A	195	GLU	-1	-0.954	-0.982	55.176	-5.596	-5.596	0.000	0.000	0.000	0.000
179	A	196	PHE	0	-0.068	-0.047	51.382	0.079	0.079	0.000	0.000	0.000	0.000
180	A	197	ARG	1	0.870	0.933	56.736	5.413	5.413	0.000	0.000	0.000	0.000
181	A	198	GLU	-1	-0.827	-0.915	58.798	-5.026	-5.026	0.000	0.000	0.000	0.000
182	A	199	LEU	0	-0.090	-0.031	59.144	0.110	0.110	0.000	0.000	0.000	0.000
183	A	200	ALA	0	-0.004	-0.010	59.913	0.082	0.082	0.000	0.000	0.000	0.000
184	A	201	ASP	-1	-0.864	-0.909	61.994	-5.045	-5.045	0.000	0.000	0.000	0.000
185	A	202	LYS	1	0.738	0.855	63.547	5.104	5.104	0.000	0.000	0.000	0.000
186	A	203	ASP	-1	-0.777	-0.853	67.132	-4.568	-4.568	0.000	0.000	0.000	0.000
187	A	204	PRO	0	0.022	0.019	63.241	0.006	0.006	0.000	0.000	0.000	0.000
188	A	205	LEU	0	0.072	0.032	65.102	-0.039	-0.039	0.000	0.000	0.000	0.000
189	A	206	THR	0	-0.047	-0.061	67.085	0.021	0.021	0.000	0.000	0.000	0.000
190	A	207	THR	0	-0.085	-0.057	64.160	0.008	0.008	0.000	0.000	0.000	0.000
191	A	208	PHE	0	-0.004	-0.020	58.811	-0.029	-0.029	0.000	0.000	0.000	0.000
192	A	209	ALA	0	-0.005	0.011	64.716	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	210	ARG	1	0.795	0.856	67.968	4.435	4.435	0.000	0.000	0.000	0.000
194	A	211	ALA	0	-0.019	0.008	63.462	0.002	0.002	0.000	0.000	0.000	0.000
195	A	212	ILE	0	-0.013	0.015	63.316	-0.051	-0.051	0.000	0.000	0.000	0.000
196	A	213	ALA	0	0.017	-0.001	65.647	0.015	0.015	0.000	0.000	0.000	0.000
197	A	214	PRO	0	0.008	0.008	68.479	0.068	0.068	0.000	0.000	0.000	0.000
198	A	215	LEU	0	-0.019	0.000	71.400	0.071	0.071	0.000	0.000	0.000	0.000
199	A	216	PRO	0	0.008	-0.004	74.297	0.007	0.007	0.000	0.000	0.000	0.000
200	A	217	GLY	0	-0.001	-0.007	77.795	0.019	0.019	0.000	0.000	0.000	0.000
201	A	218	ALA	0	-0.015	-0.001	72.815	0.006	0.006	0.000	0.000	0.000	0.000
202	A	219	GLU	-1	-0.781	-0.857	72.876	-4.399	-4.399	0.000	0.000	0.000	0.000
203	A	220	GLH	0	-0.003	-0.036	72.294	-0.082	-0.082	0.000	0.000	0.000	0.000
204	A	221	VAL	0	0.047	0.025	69.787	-0.046	-0.046	0.000	0.000	0.000	0.000
205	A	222	GLY	0	0.032	0.016	68.364	-0.074	-0.074	0.000	0.000	0.000	0.000
206	A	223	LYS	1	0.837	0.897	67.469	4.222	4.222	0.000	0.000	0.000	0.000
207	A	224	MET	0	-0.012	0.008	67.467	-0.071	-0.071	0.000	0.000	0.000	0.000
208	A	225	LEU	0	0.016	0.014	64.686	-0.073	-0.073	0.000	0.000	0.000	0.000
209	A	226	ALA	0	-0.009	-0.004	63.232	-0.104	-0.104	0.000	0.000	0.000	0.000
210	A	227	LEU	0	0.014	-0.006	62.492	-0.100	-0.100	0.000	0.000	0.000	0.000
211	A	228	GLN	0	-0.026	-0.028	61.238	-0.042	-0.042	0.000	0.000	0.000	0.000
212	A	229	LEU	0	0.006	0.012	57.948	-0.110	-0.110	0.000	0.000	0.000	0.000
213	A	230	PHE	0	0.009	0.002	57.846	-0.128	-0.128	0.000	0.000	0.000	0.000
214	A	231	SER	0	-0.018	-0.006	59.194	0.004	0.004	0.000	0.000	0.000	0.000
215	A	232	CYS	0	-0.065	-0.019	54.418	-0.029	-0.029	0.000	0.000	0.000	0.000
216	A	233	VAL	0	0.022	0.009	53.078	-0.137	-0.137	0.000	0.000	0.000	0.000
217	A	234	GLY	0	-0.031	-0.026	51.054	0.028	0.028	0.000	0.000	0.000	0.000
218	A	235	LYS	1	0.790	0.880	52.081	5.346	5.346	0.000	0.000	0.000	0.000
219	A	236	ASN	0	0.014	-0.022	54.523	0.033	0.033	0.000	0.000	0.000	0.000
220	A	237	SER	0	0.036	0.015	56.500	0.004	0.004	0.000	0.000	0.000	0.000
221	A	238	GLU	-1	-0.775	-0.866	57.308	-5.173	-5.173	0.000	0.000	0.000	0.000
222	A	239	ARG	1	0.786	0.914	55.415	5.465	5.465	0.000	0.000	0.000	0.000
223	A	240	LEU	0	0.025	0.023	59.823	0.062	0.062	0.000	0.000	0.000	0.000
224	A	241	HIS	0	-0.006	0.013	59.690	-0.088	-0.088	0.000	0.000	0.000	0.000
225	A	242	VAL	0	-0.008	-0.005	64.270	0.084	0.084	0.000	0.000	0.000	0.000
226	A	243	LEU	0	0.003	0.015	66.328	-0.052	-0.052	0.000	0.000	0.000	0.000
227	A	244	LEU	0	-0.003	-0.006	67.583	0.072	0.072	0.000	0.000	0.000	0.000
228	A	245	ALA	0	0.047	0.020	70.490	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	246	GLY	0	0.023	0.001	73.810	0.050	0.050	0.000	0.000	0.000	0.000
230	A	247	TYR	0	0.021	0.011	74.184	-0.022	-0.022	0.000	0.000	0.000	0.000
231	A	248	PRO	0	0.055	0.024	71.072	-0.049	-0.049	0.000	0.000	0.000	0.000
232	A	249	VAL	0	-0.035	-0.012	70.090	-0.058	-0.058	0.000	0.000	0.000	0.000
233	A	250	VAL	0	0.033	0.012	69.521	-0.057	-0.057	0.000	0.000	0.000	0.000
234	A	251	CYS	0	0.000	0.011	68.965	-0.038	-0.038	0.000	0.000	0.000	0.000
235	A	252	SER	0	-0.007	-0.046	65.735	-0.045	-0.045	0.000	0.000	0.000	0.000
236	A	253	GLU	-1	-1.004	-0.996	64.716	-4.822	-4.822	0.000	0.000	0.000	0.000
237	A	254	ILE	0	0.050	0.028	64.621	-0.083	-0.083	0.000	0.000	0.000	0.000
238	A	255	LEU	0	-0.031	-0.022	62.810	-0.088	-0.088	0.000	0.000	0.000	0.000
239	A	256	HIS	0	-0.040	-0.009	60.279	-0.148	-0.148	0.000	0.000	0.000	0.000
240	A	257	HIS	0	0.013	0.027	59.768	-0.173	-0.173	0.000	0.000	0.000	0.000
241	A	258	VAL	0	0.011	-0.003	59.672	-0.080	-0.080	0.000	0.000	0.000	0.000
242	A	259	LEU	0	-0.050	-0.032	55.492	-0.110	-0.110	0.000	0.000	0.000	0.000
243	A	260	ASP	-1	-0.921	-0.954	55.636	-5.637	-5.637	0.000	0.000	0.000	0.000
244	A	261	HIS	0	-0.096	-0.057	55.629	-0.160	-0.160	0.000	0.000	0.000	0.000
245	A	262	LEU	0	-0.029	-0.021	57.220	-0.042	-0.042	0.000	0.000	0.000	0.000
246	A	263	ALA	0	0.020	0.033	55.130	-0.031	-0.031	0.000	0.000	0.000	0.000
247	A	264	PRO	0	-0.029	-0.003	51.554	-0.100	-0.100	0.000	0.000	0.000	0.000
248	A	265	ARG	1	0.767	0.843	46.206	6.236	6.236	0.000	0.000	0.000	0.000
249	A	266	GLY	0	0.043	0.017	51.302	0.114	0.114	0.000	0.000	0.000	0.000
250	A	267	VAL	0	-0.082	-0.035	52.107	-0.115	-0.115	0.000	0.000	0.000	0.000
251	A	268	TYR	0	0.008	-0.025	54.711	0.051	0.051	0.000	0.000	0.000	0.000
252	A	269	VAL	0	-0.049	-0.030	57.174	-0.081	-0.081	0.000	0.000	0.000	0.000
253	A	270	ASP	-1	-0.724	-0.818	59.757	-4.704	-4.704	0.000	0.000	0.000	0.000
254	A	271	LEU	0	0.023	0.008	62.071	-0.052	-0.052	0.000	0.000	0.000	0.000
255	A	272	ARG	1	0.788	0.878	63.618	4.589	4.589	0.000	0.000	0.000	0.000
256	A	273	ARG	1	0.788	0.892	61.767	4.865	4.865	0.000	0.000	0.000	0.000
257	A	274	THR	0	-0.030	-0.007	57.895	-0.128	-0.128	0.000	0.000	0.000	0.000
258	A	275	GLU	-1	-0.861	-0.931	58.101	-4.901	-4.901	0.000	0.000	0.000	0.000
259	A	276	LEU	0	0.009	0.006	58.461	-0.069	-0.069	0.000	0.000	0.000	0.000
260	A	277	THR	0	-0.025	-0.012	53.979	-0.038	-0.038	0.000	0.000	0.000	0.000
261	A	278	ASP	-1	-0.875	-0.925	53.826	-5.572	-5.572	0.000	0.000	0.000	0.000
262	A	279	LEU	0	0.003	0.018	54.831	-0.080	-0.080	0.000	0.000	0.000	0.000
263	A	280	THR	0	-0.006	-0.019	54.532	-0.061	-0.061	0.000	0.000	0.000	0.000
264	A	281	ALA	0	-0.009	-0.015	49.671	-0.143	-0.143	0.000	0.000	0.000	0.000
265	A	282	VAL	0	-0.009	-0.004	49.480	0.114	0.114	0.000	0.000	0.000	0.000
266	A	283	LEU	0	0.047	0.047	46.721	-0.174	-0.174	0.000	0.000	0.000	0.000
267	A	284	LYS	1	0.836	0.901	47.260	5.946	5.946	0.000	0.000	0.000	0.000
268	A	285	GLU	-1	-0.819	-0.912	46.365	-6.418	-6.418	0.000	0.000	0.000	0.000
269	A	286	ASP	-1	-0.833	-0.901	45.530	-6.358	-6.358	0.000	0.000	0.000	0.000
270	A	287	ARG	1	0.723	0.831	41.584	6.610	6.610	0.000	0.000	0.000	0.000
271	A	288	GLY	0	0.025	0.016	41.297	-0.207	-0.207	0.000	0.000	0.000	0.000
272	A	289	TRP	0	0.024	0.028	39.048	0.104	0.104	0.000	0.000	0.000	0.000
273	A	290	ALA	0	-0.021	-0.033	41.844	-0.222	-0.222	0.000	0.000	0.000	0.000
274	A	291	LEU	0	0.012	0.015	43.499	0.139	0.139	0.000	0.000	0.000	0.000
275	A	292	ARG	1	0.870	0.912	44.209	6.343	6.343	0.000	0.000	0.000	0.000
276	A	293	ALA	0	0.022	0.008	46.530	0.111	0.111	0.000	0.000	0.000	0.000
277	A	294	GLY	0	0.037	0.022	48.407	-0.030	-0.030	0.000	0.000	0.000	0.000
278	A	295	ALA	0	-0.006	-0.021	51.544	-0.086	-0.086	0.000	0.000	0.000	0.000
279	A	296	ALA	0	0.075	0.032	53.321	-0.054	-0.054	0.000	0.000	0.000	0.000
280	A	297	VAL	0	-0.013	0.003	47.941	-0.064	-0.064	0.000	0.000	0.000	0.000
281	A	298	LEU	0	-0.072	-0.053	46.998	-0.169	-0.169	0.000	0.000	0.000	0.000
282	A	299	ALA	0	0.010	0.023	49.652	-0.104	-0.104	0.000	0.000	0.000	0.000
283	A	300	ASP	-1	-0.763	-0.845	48.114	-6.191	-6.191	0.000	0.000	0.000	0.000
284	A	301	GLY	0	-0.021	-0.022	49.801	-0.118	-0.118	0.000	0.000	0.000	0.000
285	A	302	GLY	0	-0.004	-0.004	51.525	-0.031	-0.031	0.000	0.000	0.000	0.000
286	A	303	ILE	0	0.033	0.021	53.640	0.066	0.066	0.000	0.000	0.000	0.000
287	A	304	LEU	0	-0.037	-0.022	55.782	-0.100	-0.100	0.000	0.000	0.000	0.000
288	A	305	ALA	0	0.032	0.020	57.806	0.087	0.087	0.000	0.000	0.000	0.000
289	A	306	VAL	0	-0.029	-0.019	60.510	-0.039	-0.039	0.000	0.000	0.000	0.000
290	A	307	ASP	-1	-0.671	-0.805	62.498	-4.674	-4.674	0.000	0.000	0.000	0.000
291	A	308	HIS	0	-0.088	-0.049	64.991	-0.048	-0.048	0.000	0.000	0.000	0.000
292	A	309	LEU	0	-0.012	-0.007	65.998	-0.007	-0.007	0.000	0.000	0.000	0.000
293	A	310	GLU	-1	-0.753	-0.892	68.241	-4.420	-4.420	0.000	0.000	0.000	0.000
294	A	311	GLY	0	-0.020	-0.012	70.601	-0.041	-0.041	0.000	0.000	0.000	0.000
295	A	312	ALA	0	-0.027	0.001	67.240	-0.024	-0.024	0.000	0.000	0.000	0.000
296	A	313	PRO	0	0.022	0.006	66.253	0.039	0.039	0.000	0.000	0.000	0.000
297	A	314	GLU	-1	-0.827	-0.905	66.851	-4.389	-4.389	0.000	0.000	0.000	0.000
298	A	315	PRO	0	-0.020	-0.011	62.873	-0.042	-0.042	0.000	0.000	0.000	0.000
299	A	316	HIS	0	0.009	-0.011	62.070	-0.044	-0.044	0.000	0.000	0.000	0.000
300	A	317	ARG	1	0.765	0.873	63.090	4.347	4.347	0.000	0.000	0.000	0.000
301	A	318	TRP	0	0.029	-0.003	63.363	-0.056	-0.056	0.000	0.000	0.000	0.000
302	A	319	ALA	0	-0.034	-0.016	58.999	-0.056	-0.056	0.000	0.000	0.000	0.000
303	A	320	LEU	0	-0.014	-0.003	59.483	-0.088	-0.088	0.000	0.000	0.000	0.000
304	A	321	MET	0	0.055	0.037	61.310	-0.050	-0.050	0.000	0.000	0.000	0.000
305	A	322	GLU	-1	-0.832	-0.873	55.893	-5.432	-5.432	0.000	0.000	0.000	0.000
306	A	323	ALA	0	0.026	0.005	56.948	-0.058	-0.058	0.000	0.000	0.000	0.000
307	A	324	MET	0	-0.048	-0.021	57.917	-0.059	-0.059	0.000	0.000	0.000	0.000
308	A	325	ASP	-1	-0.809	-0.881	60.650	-4.844	-4.844	0.000	0.000	0.000	0.000
309	A	326	LYS	1	0.815	0.905	57.456	4.947	4.947	0.000	0.000	0.000	0.000
310	A	327	GLY	0	0.005	0.019	54.891	-0.094	-0.094	0.000	0.000	0.000	0.000
311	A	328	THR	0	-0.098	-0.082	52.068	-0.145	-0.145	0.000	0.000	0.000	0.000
312	A	329	VAL	0	-0.005	0.006	52.744	0.085	0.085	0.000	0.000	0.000	0.000
313	A	330	THR	0	-0.051	-0.049	52.706	-0.165	-0.165	0.000	0.000	0.000	0.000
314	A	331	VAL	0	-0.027	-0.006	50.807	0.094	0.094	0.000	0.000	0.000	0.000
315	A	332	ASP	-1	-0.887	-0.956	51.555	-5.695	-5.695	0.000	0.000	0.000	0.000
316	A	333	GLY	0	-0.022	-0.005	52.003	-0.046	-0.046	0.000	0.000	0.000	0.000
317	A	334	ILE	0	-0.063	-0.038	46.562	-0.083	-0.083	0.000	0.000	0.000	0.000
318	A	335	ALA	0	0.038	0.032	49.811	0.042	0.042	0.000	0.000	0.000	0.000
319	A	336	LEU	0	-0.078	-0.045	46.461	-0.196	-0.196	0.000	0.000	0.000	0.000
320	A	337	ASN	0	-0.064	-0.037	46.391	0.155	0.155	0.000	0.000	0.000	0.000
321	A	338	ALA	0	0.051	0.015	49.587	-0.080	-0.080	0.000	0.000	0.000	0.000
322	A	339	ARG	1	0.780	0.875	46.736	6.341	6.341	0.000	0.000	0.000	0.000
323	A	340	CYS	0	-0.064	-0.021	53.578	-0.013	-0.013	0.000	0.000	0.000	0.000
324	A	341	ALA	0	0.053	0.028	55.490	0.062	0.062	0.000	0.000	0.000	0.000
325	A	342	VAL	0	0.014	-0.009	58.817	-0.035	-0.035	0.000	0.000	0.000	0.000
326	A	343	LEU	0	0.012	0.025	61.158	0.077	0.077	0.000	0.000	0.000	0.000
327	A	344	ALA	0	0.017	0.006	63.037	-0.029	-0.029	0.000	0.000	0.000	0.000
328	A	345	ALA	0	-0.023	-0.007	65.444	0.039	0.039	0.000	0.000	0.000	0.000
329	A	346	ILE	0	-0.023	0.002	68.206	-0.028	-0.028	0.000	0.000	0.000	0.000
330	A	347	ASN	0	-0.014	-0.016	71.215	0.019	0.019	0.000	0.000	0.000	0.000
331	A	348	PRO	0	0.003	0.019	74.190	0.018	0.018	0.000	0.000	0.000	0.000
332	A	349	GLY	0	0.021	0.018	77.356	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	350	GLU	-1	-0.899	-0.966	80.738	-3.779	-3.779	0.000	0.000	0.000	0.000
334	A	351	GLN	0	-0.035	-0.018	83.973	-0.049	-0.049	0.000	0.000	0.000	0.000
335	A	352	TRP	0	-0.082	-0.031	86.444	0.054	0.054	0.000	0.000	0.000	0.000
336	A	353	PRO	0	0.015	-0.002	85.578	0.045	0.045	0.000	0.000	0.000	0.000
337	A	354	SER	0	-0.017	0.000	87.155	-0.023	-0.023	0.000	0.000	0.000	0.000
338	A	355	ASP	-1	-0.899	-0.950	85.673	-3.603	-3.603	0.000	0.000	0.000	0.000
339	A	356	PRO	0	0.009	0.017	84.064	-0.023	-0.023	0.000	0.000	0.000	0.000
340	A	357	PRO	0	0.002	-0.006	80.298	-0.023	-0.023	0.000	0.000	0.000	0.000
341	A	358	ILE	0	0.000	-0.004	76.619	-0.041	-0.041	0.000	0.000	0.000	0.000
342	A	359	ALA	0	-0.032	-0.012	79.066	-0.029	-0.029	0.000	0.000	0.000	0.000
343	A	360	ARG	1	0.805	0.911	80.923	3.838	3.838	0.000	0.000	0.000	0.000
344	A	361	ILE	0	-0.001	-0.001	74.342	-0.037	-0.037	0.000	0.000	0.000	0.000
345	A	362	ASP	-1	-0.868	-0.927	74.974	-4.166	-4.166	0.000	0.000	0.000	0.000
346	A	363	LEU	0	-0.031	-0.022	70.808	-0.066	-0.066	0.000	0.000	0.000	0.000
347	A	364	ASP	-1	-0.819	-0.895	71.937	-4.269	-4.269	0.000	0.000	0.000	0.000
348	A	365	GLN	0	0.024	-0.021	73.698	-0.036	-0.036	0.000	0.000	0.000	0.000
349	A	366	ASP	-1	-0.927	-0.941	70.628	-4.381	-4.381	0.000	0.000	0.000	0.000
350	A	367	PHE	0	0.051	0.008	65.586	-0.058	-0.058	0.000	0.000	0.000	0.000
351	A	368	LEU	0	-0.007	-0.007	69.310	-0.053	-0.053	0.000	0.000	0.000	0.000
352	A	369	SER	0	-0.079	-0.043	71.249	-0.015	-0.015	0.000	0.000	0.000	0.000
353	A	370	HIS	0	-0.015	-0.019	65.480	0.025	0.025	0.000	0.000	0.000	0.000
354	A	371	PHE	0	-0.034	-0.013	65.810	-0.091	-0.091	0.000	0.000	0.000	0.000
355	A	372	ASP	-1	-0.773	-0.852	65.757	-4.680	-4.680	0.000	0.000	0.000	0.000
356	A	373	LEU	0	-0.035	-0.025	68.334	0.063	0.063	0.000	0.000	0.000	0.000
357	A	374	ILE	0	-0.009	-0.003	70.238	-0.043	-0.043	0.000	0.000	0.000	0.000
358	A	375	ALA	0	-0.001	-0.003	71.364	0.045	0.045	0.000	0.000	0.000	0.000
359	A	376	PHE	0	0.048	0.019	73.268	-0.025	-0.025	0.000	0.000	0.000	0.000
360	A	377	LEU	0	0.009	0.005	71.904	0.031	0.031	0.000	0.000	0.000	0.000
361	A	378	GLY	0	-0.015	0.000	76.187	0.040	0.040	0.000	0.000	0.000	0.000
362	A	379	VAL	0	-0.075	-0.032	78.736	0.096	0.096	0.000	0.000	0.000	0.000
363	A	394	PRO	0	0.066	0.016	61.078	0.020	0.020	0.000	0.000	0.000	0.000
364	A	395	SER	0	-0.033	-0.007	56.347	0.000	0.000	0.000	0.000	0.000	0.000
365	A	396	TYR	0	0.054	-0.004	58.066	-0.061	-0.061	0.000	0.000	0.000	0.000
366	A	397	THR	0	-0.059	-0.025	52.043	-0.044	-0.044	0.000	0.000	0.000	0.000
367	A	398	LEU	0	0.020	0.023	53.861	-0.091	-0.091	0.000	0.000	0.000	0.000
368	A	399	LEU	0	0.013	0.010	55.592	-0.037	-0.037	0.000	0.000	0.000	0.000
369	A	400	ARG	1	0.895	0.938	52.213	5.869	5.869	0.000	0.000	0.000	0.000
370	A	401	ARG	1	0.755	0.824	46.491	6.492	6.492	0.000	0.000	0.000	0.000
371	A	402	TYR	0	0.028	-0.001	52.174	-0.101	-0.101	0.000	0.000	0.000	0.000
372	A	403	LEU	0	0.006	0.018	54.891	-0.006	-0.006	0.000	0.000	0.000	0.000
373	A	404	LEU	0	-0.068	-0.034	49.027	-0.031	-0.031	0.000	0.000	0.000	0.000
374	A	405	TYR	0	-0.057	-0.033	49.135	-0.050	-0.050	0.000	0.000	0.000	0.000
375	A	406	ALA	0	0.037	0.012	51.461	-0.027	-0.027	0.000	0.000	0.000	0.000
376	A	407	ILE	0	-0.050	-0.018	51.008	0.015	0.015	0.000	0.000	0.000	0.000
377	A	408	ARG	1	0.709	0.831	45.264	6.641	6.641	0.000	0.000	0.000	0.000
378	A	409	GLU	-1	-0.798	-0.878	49.141	-6.541	-6.541	0.000	0.000	0.000	0.000
379	A	410	HIS	1	0.830	0.918	51.360	5.745	5.745	0.000	0.000	0.000	0.000
380	A	411	PRO	0	0.029	0.007	50.760	0.110	0.110	0.000	0.000	0.000	0.000
381	A	412	ALA	0	-0.090	-0.064	53.765	0.061	0.061	0.000	0.000	0.000	0.000
382	A	413	PRO	0	0.034	0.036	56.364	0.002	0.002	0.000	0.000	0.000	0.000
383	A	414	GLU	-1	-0.837	-0.909	59.498	-5.092	-5.092	0.000	0.000	0.000	0.000
384	A	415	LEU	0	-0.032	0.003	62.307	0.015	0.015	0.000	0.000	0.000	0.000
385	A	416	THR	0	0.023	-0.007	65.998	0.013	0.013	0.000	0.000	0.000	0.000
386	A	417	GLU	-1	-0.819	-0.901	67.670	-4.320	-4.320	0.000	0.000	0.000	0.000
387	A	418	GLU	-1	-0.818	-0.899	70.698	-4.179	-4.179	0.000	0.000	0.000	0.000
388	A	419	ALA	0	0.019	0.029	69.058	0.056	0.056	0.000	0.000	0.000	0.000
389	A	420	ARG	1	0.781	0.858	69.714	4.375	4.375	0.000	0.000	0.000	0.000
390	A	421	LYS	1	0.781	0.870	71.389	4.274	4.274	0.000	0.000	0.000	0.000
391	A	422	ARG	1	0.779	0.861	73.899	4.243	4.243	0.000	0.000	0.000	0.000
392	A	423	LEU	0	-0.005	0.007	69.677	0.045	0.045	0.000	0.000	0.000	0.000
393	A	424	GLU	-1	-0.865	-0.937	73.277	-4.235	-4.235	0.000	0.000	0.000	0.000
394	A	425	HIS	0	0.001	0.013	75.898	0.010	0.010	0.000	0.000	0.000	0.000
395	A	426	TRP	0	-0.019	-0.013	74.492	0.027	0.027	0.000	0.000	0.000	0.000
396	A	427	TYR	0	0.012	-0.004	75.613	0.039	0.039	0.000	0.000	0.000	0.000
397	A	428	GLU	-1	-0.947	-0.985	77.735	-3.862	-3.862	0.000	0.000	0.000	0.000
398	A	429	THR	0	-0.017	-0.014	80.795	0.064	0.064	0.000	0.000	0.000	0.000
399	A	430	ARG	1	0.794	0.858	79.543	3.936	3.936	0.000	0.000	0.000	0.000
400	A	431	ARG	1	0.774	0.876	78.852	3.893	3.893	0.000	0.000	0.000	0.000
401	A	432	GLU	-1	-0.975	-0.979	82.318	-3.551	-3.551	0.000	0.000	0.000	0.000
402	A	433	GLU	-1	-0.746	-0.847	84.926	-3.707	-3.707	0.000	0.000	0.000	0.000
403	A	434	VAL	0	-0.025	-0.012	82.471	0.029	0.029	0.000	0.000	0.000	0.000
404	A	435	GLU	-1	-0.890	-0.933	84.650	-3.675	-3.675	0.000	0.000	0.000	0.000
405	A	436	GLU	-1	-0.941	-0.964	87.788	-3.399	-3.399	0.000	0.000	0.000	0.000
406	A	437	ARG	1	0.795	0.865	85.744	3.721	3.721	0.000	0.000	0.000	0.000
407	A	438	LEU	0	-0.016	-0.003	85.448	0.033	0.033	0.000	0.000	0.000	0.000
408	A	439	GLY	0	-0.021	-0.002	89.905	0.036	0.036	0.000	0.000	0.000	0.000
409	A	440	MET	0	-0.129	-0.063	92.748	0.054	0.054	0.000	0.000	0.000	0.000
410	A	441	GLY	0	-0.044	-0.014	93.181	0.030	0.030	0.000	0.000	0.000	0.000
411	A	442	LEU	0	-0.035	-0.020	90.744	0.003	0.003	0.000	0.000	0.000	0.000
412	A	443	PRO	0	-0.033	-0.022	87.836	-0.037	-0.037	0.000	0.000	0.000	0.000
413	A	444	THR	0	0.010	-0.003	84.807	-0.018	-0.018	0.000	0.000	0.000	0.000
414	A	445	LEU	0	0.011	0.009	78.096	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	446	PRO	0	-0.004	0.005	78.849	0.009	0.009	0.000	0.000	0.000	0.000
416	A	447	VAL	0	0.055	0.037	77.567	-0.067	-0.067	0.000	0.000	0.000	0.000
417	A	448	THR	0	-0.061	-0.045	74.870	0.010	0.010	0.000	0.000	0.000	0.000
418	A	449	ARG	1	0.894	0.906	66.846	4.498	4.498	0.000	0.000	0.000	0.000
419	A	450	ARG	1	0.917	0.969	69.952	4.253	4.253	0.000	0.000	0.000	0.000
420	A	451	GLN	0	0.112	0.058	70.217	-0.015	-0.015	0.000	0.000	0.000	0.000
421	A	452	LEU	0	0.016	0.017	70.885	-0.017	-0.017	0.000	0.000	0.000	0.000
422	A	453	GLU	-1	-0.824	-0.891	66.695	-4.659	-4.659	0.000	0.000	0.000	0.000
423	A	454	SER	0	-0.013	-0.035	67.148	-0.042	-0.042	0.000	0.000	0.000	0.000
424	A	455	VAL	0	0.017	0.013	68.154	-0.053	-0.053	0.000	0.000	0.000	0.000
425	A	456	GLU	-1	-0.857	-0.919	64.656	-4.843	-4.843	0.000	0.000	0.000	0.000
426	A	457	ARG	1	0.777	0.866	63.089	4.735	4.735	0.000	0.000	0.000	0.000
427	A	458	LEU	0	-0.031	-0.009	63.874	-0.076	-0.076	0.000	0.000	0.000	0.000
428	A	459	ALA	0	0.044	0.027	65.805	-0.037	-0.037	0.000	0.000	0.000	0.000
429	A	460	LYS	1	0.763	0.857	61.255	4.977	4.977	0.000	0.000	0.000	0.000
430	A	461	ALA	0	-0.024	-0.006	61.066	-0.093	-0.093	0.000	0.000	0.000	0.000
431	A	462	HIS	0	-0.002	-0.034	61.930	-0.058	-0.058	0.000	0.000	0.000	0.000
432	A	463	ALA	0	-0.004	0.007	62.173	-0.030	-0.030	0.000	0.000	0.000	0.000
433	A	464	ARG	1	0.814	0.884	56.481	5.309	5.309	0.000	0.000	0.000	0.000
434	A	465	MET	0	-0.049	0.001	58.904	-0.050	-0.050	0.000	0.000	0.000	0.000
435	A	466	ARG	1	0.797	0.873	61.267	4.904	4.904	0.000	0.000	0.000	0.000
436	A	467	LEU	0	-0.093	-0.046	55.372	-0.053	-0.053	0.000	0.000	0.000	0.000
437	A	468	SER	0	-0.052	-0.019	58.321	-0.027	-0.027	0.000	0.000	0.000	0.000
438	A	469	ASP	-1	-0.855	-0.920	56.459	-5.644	-5.644	0.000	0.000	0.000	0.000
439	A	470	ASP	-1	-0.876	-0.933	59.393	-5.059	-5.059	0.000	0.000	0.000	0.000
440	A	471	VAL	0	-0.016	-0.010	62.938	0.003	0.003	0.000	0.000	0.000	0.000
441	A	472	GLU	-1	-0.830	-0.908	65.180	-4.607	-4.607	0.000	0.000	0.000	0.000
442	A	473	PRO	0	0.000	-0.024	68.594	0.013	0.013	0.000	0.000	0.000	0.000
443	A	474	GLU	-1	-0.820	-0.907	71.421	-4.297	-4.297	0.000	0.000	0.000	0.000
444	A	475	ASP	-1	-0.760	-0.818	66.396	-4.801	-4.801	0.000	0.000	0.000	0.000
445	A	476	VAL	0	-0.023	-0.015	69.330	-0.003	-0.003	0.000	0.000	0.000	0.000
446	A	477	ASP	-1	-0.806	-0.873	71.401	-4.122	-4.122	0.000	0.000	0.000	0.000
447	A	478	ILE	0	-0.052	-0.022	69.607	0.033	0.033	0.000	0.000	0.000	0.000
448	A	479	ALA	0	-0.021	-0.007	69.287	0.004	0.004	0.000	0.000	0.000	0.000
449	A	480	ALA	0	0.019	0.001	71.121	0.015	0.015	0.000	0.000	0.000	0.000
450	A	481	GLU	-1	-0.822	-0.855	74.641	-4.183	-4.183	0.000	0.000	0.000	0.000
451	A	482	LEU	0	-0.004	-0.006	70.135	0.029	0.029	0.000	0.000	0.000	0.000
452	A	483	VAL	0	0.017	0.002	71.955	0.014	0.014	0.000	0.000	0.000	0.000
453	A	484	ASP	-1	-0.756	-0.853	74.393	-4.003	-4.003	0.000	0.000	0.000	0.000
454	A	485	TRP	0	0.039	0.015	75.132	0.029	0.029	0.000	0.000	0.000	0.000
455	A	486	TYR	0	-0.010	0.007	74.162	0.031	0.031	0.000	0.000	0.000	0.000
456	A	487	LEU	0	-0.023	-0.018	76.533	0.030	0.030	0.000	0.000	0.000	0.000
457	A	488	GLU	-1	-0.836	-0.901	78.864	-3.725	-3.725	0.000	0.000	0.000	0.000
458	A	489	THR	0	-0.036	-0.049	78.680	0.032	0.032	0.000	0.000	0.000	0.000
459	A	490	ALA	0	-0.029	-0.016	78.329	0.016	0.016	0.000	0.000	0.000	0.000
460	A	491	MET	0	-0.038	-0.024	80.162	0.012	0.012	0.000	0.000	0.000	0.000
461	A	492	GLN	0	-0.059	-0.017	83.613	0.059	0.059	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:18:ARG)