FMO DATABASE

FMODB ID: M996Z

Calculation Name: 3GTY-X-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GTY

Chain ID: X

ChEMBL ID:

UniProt ID: P38526

Base Structure: X-ray

Registration Date: 2023-09-27

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	414
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6142424.832894
FMO2-HF: Nuclear repulsion	5973637.426561
FMO2-HF: Total energy	-168787.406333
FMO2-MP2: Total energy	-169287.017647

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(X:1:MET)

Summations of interaction energy for fragment #1(X:1:MET)

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.
-27.04	-22.838	27.331	-11.831	-19.697	-0.075

Interaction energy analysis for fragmet #1(X:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.032 / q_NPA : -0.018

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	X	3	VAL	0	0.026	0.009	2.419	-1.382	0.922	1.716	-1.160	-2.859	-0.003
4	X	4	LYS	1	0.752	0.868	4.621	1.239	1.305	-0.001	-0.016	-0.049	0.000
5	X	5	GLU	-1	-0.802	-0.876	8.452	0.059	0.059	0.000	0.000	0.000	0.000
6	X	6	LEU	0	-0.061	-0.030	11.212	-0.049	-0.049	0.000	0.000	0.000	0.000
7	X	7	GLU	-1	-0.885	-0.919	14.124	-0.001	-0.001	0.000	0.000	0.000	0.000
8	X	8	ARG	1	0.786	0.852	14.399	0.073	0.073	0.000	0.000	0.000	0.000
9	X	9	ASP	-1	-0.858	-0.917	18.504	0.010	0.010	0.000	0.000	0.000	0.000
10	X	10	LYS	1	0.830	0.897	21.404	0.013	0.013	0.000	0.000	0.000	0.000
11	X	11	ASN	0	0.044	0.027	19.984	-0.015	-0.015	0.000	0.000	0.000	0.000
12	X	12	ARG	1	0.668	0.814	18.268	-0.029	-0.029	0.000	0.000	0.000	0.000
13	X	13	VAL	0	-0.017	-0.010	13.325	-0.030	-0.030	0.000	0.000	0.000	0.000
14	X	14	VAL	0	-0.012	0.005	13.479	0.057	0.057	0.000	0.000	0.000	0.000
15	X	15	LEU	0	0.025	0.009	8.045	-0.096	-0.096	0.000	0.000	0.000	0.000
16	X	16	GLU	-1	-0.791	-0.897	7.903	-0.349	-0.349	0.000	0.000	0.000	0.000
17	X	17	TYR	0	0.016	-0.014	2.744	-1.696	-2.449	4.128	-0.961	-2.414	0.007
18	X	18	VAL	0	-0.020	-0.007	4.350	-0.012	0.259	-0.001	-0.038	-0.232	0.000
19	X	19	PHE	0	0.048	0.020	2.785	-7.419	-5.093	5.210	-2.344	-5.192	-0.013
20	X	20	GLY	0	0.004	-0.018	3.997	0.875	0.945	0.000	-0.008	-0.061	0.000
21	X	21	ALA	0	-0.006	-0.004	6.276	-0.226	-0.226	0.000	0.000	0.000	0.000
22	X	22	GLU	-1	-0.967	-0.980	7.300	-0.147	-0.147	0.000	0.000	0.000	0.000
23	X	23	GLU	-1	-0.778	-0.885	1.813	-13.165	-16.940	14.130	-5.479	-4.876	-0.053
24	X	24	ILE	0	0.011	0.019	5.925	0.493	0.493	0.000	0.000	0.000	0.000
25	X	25	ALA	0	0.018	0.009	8.386	0.233	0.233	0.000	0.000	0.000	0.000
26	X	26	GLN	0	-0.014	-0.006	8.228	0.221	0.221	0.000	0.000	0.000	0.000
27	X	27	ALA	0	0.045	0.027	8.419	0.117	0.117	0.000	0.000	0.000	0.000
28	X	28	GLU	-1	-0.759	-0.866	10.400	-0.064	-0.064	0.000	0.000	0.000	0.000
29	X	29	ASP	-1	-0.835	-0.881	13.196	0.135	0.135	0.000	0.000	0.000	0.000
30	X	30	LYS	1	0.817	0.907	11.305	-0.663	-0.663	0.000	0.000	0.000	0.000
31	X	31	ALA	0	0.057	0.033	14.482	0.009	0.009	0.000	0.000	0.000	0.000
32	X	32	VAL	0	-0.044	-0.032	16.196	-0.019	-0.019	0.000	0.000	0.000	0.000
33	X	33	ARG	1	0.724	0.818	15.811	-0.163	-0.163	0.000	0.000	0.000	0.000
34	X	34	TYR	0	0.042	0.030	17.959	-0.011	-0.011	0.000	0.000	0.000	0.000
35	X	35	LEU	0	0.063	0.019	19.755	-0.015	-0.015	0.000	0.000	0.000	0.000
36	X	36	ASN	0	-0.074	-0.048	21.959	-0.021	-0.021	0.000	0.000	0.000	0.000
37	X	37	GLN	0	-0.052	-0.014	22.112	0.005	0.005	0.000	0.000	0.000	0.000
38	X	38	ARG	1	0.850	0.924	22.383	-0.181	-0.181	0.000	0.000	0.000	0.000
39	X	39	VAL	0	0.017	0.018	26.417	-0.010	-0.010	0.000	0.000	0.000	0.000
40	X	40	GLU	-1	-0.794	-0.875	27.721	0.075	0.075	0.000	0.000	0.000	0.000
41	X	41	ILE	0	0.019	-0.001	29.356	-0.003	-0.003	0.000	0.000	0.000	0.000
42	X	42	PRO	0	-0.006	-0.004	32.477	-0.001	-0.001	0.000	0.000	0.000	0.000
43	X	43	GLY	0	-0.001	0.008	32.658	-0.004	-0.004	0.000	0.000	0.000	0.000
44	X	44	PHE	0	-0.034	-0.034	29.133	-0.003	-0.003	0.000	0.000	0.000	0.000
45	X	45	ARG	1	0.897	0.941	32.636	-0.041	-0.041	0.000	0.000	0.000	0.000
46	X	46	LYS	1	0.933	0.945	30.277	-0.079	-0.079	0.000	0.000	0.000	0.000
47	X	47	GLY	0	0.026	0.031	27.437	-0.004	-0.004	0.000	0.000	0.000	0.000
48	X	48	ARG	1	0.902	0.959	26.635	-0.038	-0.038	0.000	0.000	0.000	0.000
49	X	49	ILE	0	0.033	0.029	25.298	-0.011	-0.011	0.000	0.000	0.000	0.000
50	X	50	PRO	0	0.011	0.015	23.052	0.005	0.005	0.000	0.000	0.000	0.000
51	X	51	LYS	1	0.858	0.896	16.202	0.107	0.107	0.000	0.000	0.000	0.000
52	X	52	ASN	0	-0.065	-0.030	21.301	0.009	0.009	0.000	0.000	0.000	0.000
53	X	53	VAL	0	0.040	0.007	24.100	0.001	0.001	0.000	0.000	0.000	0.000
54	X	54	LEU	0	0.042	0.037	21.207	0.001	0.001	0.000	0.000	0.000	0.000
55	X	55	LYS	1	1.035	1.022	18.846	0.048	0.048	0.000	0.000	0.000	0.000
56	X	56	MET	0	-0.031	0.003	23.442	-0.002	-0.002	0.000	0.000	0.000	0.000
57	X	57	LYS	1	0.812	0.887	26.679	-0.025	-0.025	0.000	0.000	0.000	0.000
58	X	58	LEU	0	0.029	0.027	24.841	-0.003	-0.003	0.000	0.000	0.000	0.000
59	X	59	GLY	0	-0.010	-0.006	24.013	0.003	0.003	0.000	0.000	0.000	0.000
60	X	60	GLU	-1	-0.912	-0.951	20.654	0.072	0.072	0.000	0.000	0.000	0.000
61	X	61	GLU	-1	-0.814	-0.898	20.151	0.133	0.133	0.000	0.000	0.000	0.000
62	X	62	PHE	0	-0.035	-0.025	17.328	0.023	0.023	0.000	0.000	0.000	0.000
63	X	63	GLN	0	-0.048	-0.019	15.627	0.032	0.032	0.000	0.000	0.000	0.000
64	X	64	GLU	-1	-0.801	-0.877	15.042	0.260	0.260	0.000	0.000	0.000	0.000
65	X	65	TYR	0	-0.052	-0.059	14.991	0.064	0.064	0.000	0.000	0.000	0.000
66	X	66	THR	0	-0.057	-0.042	12.014	0.045	0.045	0.000	0.000	0.000	0.000
67	X	67	LEU	0	-0.006	-0.001	10.059	0.083	0.083	0.000	0.000	0.000	0.000
68	X	68	ASP	-1	-0.833	-0.908	10.272	0.738	0.738	0.000	0.000	0.000	0.000
69	X	69	PHE	0	-0.064	-0.047	10.856	0.115	0.115	0.000	0.000	0.000	0.000
70	X	70	LEU	0	-0.003	0.005	5.769	-0.044	-0.044	0.000	0.000	0.000	0.000
71	X	71	MET	0	-0.016	-0.005	5.826	1.072	1.234	-0.001	-0.006	-0.155	0.000
72	X	72	ASP	-1	-0.831	-0.904	7.186	1.094	1.094	0.000	0.000	0.000	0.000
73	X	73	LEU	0	-0.051	-0.023	3.272	-1.375	-0.661	1.147	-0.410	-1.451	0.002
74	X	74	ILE	0	0.013	0.014	2.750	-4.245	-2.250	0.546	-1.021	-1.519	-0.011
75	X	75	PRO	0	0.011	-0.003	4.648	-1.067	-1.045	-0.001	-0.008	-0.013	0.000
76	X	76	ASP	-1	-0.859	-0.910	5.530	0.250	0.250	0.000	0.000	0.000	0.000
77	X	77	THR	0	-0.055	-0.017	2.736	-1.696	-0.923	0.459	-0.377	-0.854	-0.004
78	X	78	LEU	0	-0.048	-0.024	5.112	0.143	0.170	-0.001	-0.003	-0.022	0.000
79	X	79	LYS	1	0.816	0.880	8.531	-0.288	-0.288	0.000	0.000	0.000	0.000
80	X	80	ASP	-1	-0.924	-0.953	9.786	-0.048	-0.048	0.000	0.000	0.000	0.000
81	X	81	ARG	1	0.838	0.922	9.816	0.026	0.026	0.000	0.000	0.000	0.000
82	X	82	LYS	1	0.861	0.931	13.913	-0.053	-0.053	0.000	0.000	0.000	0.000
83	X	83	LEU	0	-0.011	-0.012	13.355	-0.003	-0.003	0.000	0.000	0.000	0.000
84	X	84	ILE	0	0.002	0.033	17.451	0.006	0.006	0.000	0.000	0.000	0.000
85	X	85	LEU	0	-0.048	-0.033	19.029	-0.003	-0.003	0.000	0.000	0.000	0.000
86	X	86	SER	0	-0.003	-0.009	16.466	0.006	0.006	0.000	0.000	0.000	0.000
87	X	87	PRO	0	0.008	0.021	11.900	-0.019	-0.019	0.000	0.000	0.000	0.000
88	X	88	ILE	0	-0.036	-0.018	14.241	0.029	0.029	0.000	0.000	0.000	0.000
89	X	89	VAL	0	-0.002	-0.010	11.331	0.021	0.021	0.000	0.000	0.000	0.000
90	X	90	THR	0	-0.014	0.004	13.530	-0.044	-0.044	0.000	0.000	0.000	0.000
91	X	91	GLU	-1	-0.842	-0.912	12.672	-0.075	-0.075	0.000	0.000	0.000	0.000
92	X	92	ARG	1	0.810	0.861	11.432	-0.316	-0.316	0.000	0.000	0.000	0.000
93	X	93	GLU	-1	-0.826	-0.881	11.315	-0.273	-0.273	0.000	0.000	0.000	0.000
94	X	94	LEU	0	0.024	0.008	10.908	-0.031	-0.031	0.000	0.000	0.000	0.000
95	X	95	LYS	1	0.758	0.860	12.230	0.236	0.236	0.000	0.000	0.000	0.000
96	X	96	ASP	-1	-0.931	-0.975	12.807	-0.312	-0.312	0.000	0.000	0.000	0.000
97	X	97	VAL	0	-0.011	-0.003	11.472	-0.005	-0.005	0.000	0.000	0.000	0.000
98	X	98	THR	0	-0.058	-0.044	7.629	-0.155	-0.155	0.000	0.000	0.000	0.000
99	X	99	ALA	0	0.012	-0.002	7.647	0.257	0.257	0.000	0.000	0.000	0.000
100	X	100	ARG	1	0.801	0.900	7.095	-0.099	-0.099	0.000	0.000	0.000	0.000
101	X	101	VAL	0	-0.014	-0.009	6.925	0.129	0.129	0.000	0.000	0.000	0.000
102	X	102	VAL	0	0.003	0.010	7.980	-0.025	-0.025	0.000	0.000	0.000	0.000
103	X	103	VAL	0	-0.024	-0.018	8.894	0.046	0.046	0.000	0.000	0.000	0.000
104	X	104	GLU	-1	-0.812	-0.893	11.482	0.042	0.042	0.000	0.000	0.000	0.000
105	X	105	VAL	0	0.001	-0.011	11.033	0.059	0.059	0.000	0.000	0.000	0.000
106	X	106	HIS	0	0.001	-0.009	14.367	-0.063	-0.063	0.000	0.000	0.000	0.000
107	X	107	GLU	-1	-0.753	-0.865	14.384	0.026	0.026	0.000	0.000	0.000	0.000
108	X	108	GLU	-1	-0.854	-0.957	17.347	0.087	0.087	0.000	0.000	0.000	0.000
109	X	109	PRO	0	-0.011	0.001	20.594	-0.011	-0.011	0.000	0.000	0.000	0.000
110	X	110	GLU	-1	-0.910	-0.932	22.502	0.000	0.000	0.000	0.000	0.000	0.000
111	X	111	VAL	0	0.011	-0.007	24.924	0.002	0.002	0.000	0.000	0.000	0.000
112	X	112	ARG	1	0.825	0.905	28.402	0.001	0.001	0.000	0.000	0.000	0.000
113	X	113	ILE	0	0.046	0.038	31.950	0.002	0.002	0.000	0.000	0.000	0.000
114	X	114	GLY	0	0.031	0.009	34.840	-0.003	-0.003	0.000	0.000	0.000	0.000
115	X	115	ASP	-1	-0.889	-0.934	38.326	0.007	0.007	0.000	0.000	0.000	0.000
116	X	116	ILE	0	0.084	0.041	38.013	0.000	0.000	0.000	0.000	0.000	0.000
117	X	117	SER	0	-0.036	-0.037	41.752	0.001	0.001	0.000	0.000	0.000	0.000
118	X	118	LYS	1	0.802	0.888	41.912	-0.007	-0.007	0.000	0.000	0.000	0.000
119	X	119	ILE	0	0.016	0.038	41.593	0.000	0.000	0.000	0.000	0.000	0.000
120	X	120	GLU	-1	-0.938	-0.983	45.646	0.012	0.012	0.000	0.000	0.000	0.000
121	X	121	VAL	0	0.016	0.013	45.847	0.001	0.001	0.000	0.000	0.000	0.000
122	X	122	GLU	-1	-0.858	-0.928	49.022	0.014	0.014	0.000	0.000	0.000	0.000
123	X	123	LYS	1	0.866	0.899	51.935	-0.016	-0.016	0.000	0.000	0.000	0.000
124	X	124	VAL	0	0.008	-0.011	54.323	-0.001	-0.001	0.000	0.000	0.000	0.000
125	X	125	ASP	-1	-0.871	-0.936	57.708	0.013	0.013	0.000	0.000	0.000	0.000
126	X	126	GLU	-1	-0.771	-0.851	56.938	0.017	0.017	0.000	0.000	0.000	0.000
127	X	127	GLU	-1	-0.783	-0.884	60.132	0.014	0.014	0.000	0.000	0.000	0.000
128	X	128	LYS	1	0.810	0.895	63.771	-0.011	-0.011	0.000	0.000	0.000	0.000
129	X	129	VAL	0	-0.001	-0.014	59.661	0.000	0.000	0.000	0.000	0.000	0.000
130	X	130	LEU	0	0.002	0.016	60.619	0.000	0.000	0.000	0.000	0.000	0.000
131	X	131	GLU	-1	-0.929	-0.951	63.999	0.012	0.012	0.000	0.000	0.000	0.000
132	X	132	LYS	1	0.769	0.859	65.706	-0.013	-0.013	0.000	0.000	0.000	0.000
133	X	133	TYR	0	-0.050	-0.032	62.328	0.000	0.000	0.000	0.000	0.000	0.000
134	X	134	VAL	0	0.004	-0.005	65.642	0.000	0.000	0.000	0.000	0.000	0.000
135	X	135	GLU	-1	-0.898	-0.936	68.350	0.012	0.012	0.000	0.000	0.000	0.000
136	X	136	ARG	1	0.876	0.929	64.248	-0.017	-0.017	0.000	0.000	0.000	0.000
137	X	137	ARG	1	0.816	0.887	65.842	-0.018	-0.018	0.000	0.000	0.000	0.000
138	X	138	ILE	0	-0.003	-0.017	69.019	0.000	0.000	0.000	0.000	0.000	0.000
139	X	139	GLU	-1	-0.789	-0.853	72.607	0.012	0.012	0.000	0.000	0.000	0.000
140	X	140	ASP	-1	-0.850	-0.928	68.237	0.016	0.016	0.000	0.000	0.000	0.000
141	X	141	LEU	0	-0.032	-0.014	70.453	0.000	0.000	0.000	0.000	0.000	0.000
142	X	142	ARG	1	0.744	0.838	73.336	-0.012	-0.012	0.000	0.000	0.000	0.000
143	X	143	GLU	-1	-0.801	-0.888	74.942	0.013	0.013	0.000	0.000	0.000	0.000
144	X	144	SER	0	-0.114	-0.071	73.448	0.000	0.000	0.000	0.000	0.000	0.000
145	X	145	HIS	0	0.001	0.002	74.749	0.000	0.000	0.000	0.000	0.000	0.000
146	X	146	ALA	0	-0.003	-0.005	78.567	0.000	0.000	0.000	0.000	0.000	0.000
147	X	147	LEU	0	0.010	0.016	81.154	0.000	0.000	0.000	0.000	0.000	0.000
148	X	148	LEU	0	-0.009	-0.011	83.022	0.000	0.000	0.000	0.000	0.000	0.000
149	X	149	GLU	-1	-0.843	-0.904	86.614	0.010	0.010	0.000	0.000	0.000	0.000
150	X	150	PRO	0	-0.021	-0.012	90.151	0.000	0.000	0.000	0.000	0.000	0.000
151	X	151	LYS	1	0.728	0.848	90.370	-0.011	-0.011	0.000	0.000	0.000	0.000
152	X	152	GLU	-1	-0.867	-0.939	93.365	0.010	0.010	0.000	0.000	0.000	0.000
153	X	153	GLY	0	-0.057	-0.024	95.246	0.000	0.000	0.000	0.000	0.000	0.000
154	X	154	PRO	0	-0.021	-0.022	93.021	0.000	0.000	0.000	0.000	0.000	0.000
155	X	155	ALA	0	0.033	0.032	87.643	0.000	0.000	0.000	0.000	0.000	0.000
156	X	156	GLU	-1	-0.907	-0.922	88.392	0.010	0.010	0.000	0.000	0.000	0.000
157	X	157	ALA	0	0.035	0.004	84.265	0.000	0.000	0.000	0.000	0.000	0.000
158	X	158	GLY	0	-0.011	-0.005	83.470	0.000	0.000	0.000	0.000	0.000	0.000
159	X	159	ASP	-1	-0.792	-0.891	84.493	0.011	0.011	0.000	0.000	0.000	0.000
160	X	160	LEU	0	-0.060	-0.030	80.737	0.000	0.000	0.000	0.000	0.000	0.000
161	X	161	VAL	0	0.000	0.010	83.488	0.000	0.000	0.000	0.000	0.000	0.000
162	X	162	ARG	1	0.875	0.919	83.041	-0.013	-0.013	0.000	0.000	0.000	0.000
163	X	163	VAL	0	-0.024	-0.016	82.586	0.000	0.000	0.000	0.000	0.000	0.000
164	X	164	ASN	0	-0.023	-0.012	83.428	0.001	0.001	0.000	0.000	0.000	0.000
165	X	165	MET	0	0.011	0.019	77.541	0.000	0.000	0.000	0.000	0.000	0.000
166	X	166	GLU	-1	-0.758	-0.856	81.858	0.014	0.014	0.000	0.000	0.000	0.000
167	X	167	VAL	0	-0.013	-0.006	78.911	0.000	0.000	0.000	0.000	0.000	0.000
168	X	168	TYR	0	-0.047	-0.048	82.059	0.000	0.000	0.000	0.000	0.000	0.000
169	X	169	ASN	0	-0.047	-0.053	80.855	0.000	0.000	0.000	0.000	0.000	0.000
170	X	170	GLU	-1	-0.786	-0.860	82.005	0.015	0.015	0.000	0.000	0.000	0.000
171	X	171	GLU	-1	-0.866	-0.924	84.634	0.014	0.014	0.000	0.000	0.000	0.000
172	X	172	GLY	0	0.026	0.023	86.864	0.000	0.000	0.000	0.000	0.000	0.000
173	X	173	LYS	1	0.890	0.941	81.298	-0.016	-0.016	0.000	0.000	0.000	0.000
174	X	174	LYS	1	0.792	0.890	83.958	-0.014	-0.014	0.000	0.000	0.000	0.000
175	X	175	LEU	0	-0.076	-0.034	78.527	0.000	0.000	0.000	0.000	0.000	0.000
176	X	176	THR	0	-0.063	-0.038	76.650	0.000	0.000	0.000	0.000	0.000	0.000
177	X	177	SER	0	0.034	0.020	80.131	0.000	0.000	0.000	0.000	0.000	0.000
178	X	178	ARG	1	0.883	0.932	74.749	-0.017	-0.017	0.000	0.000	0.000	0.000
179	X	179	GLU	-1	-0.801	-0.866	80.080	0.014	0.014	0.000	0.000	0.000	0.000
180	X	180	TYR	0	-0.068	-0.040	75.860	0.001	0.001	0.000	0.000	0.000	0.000
181	X	181	GLU	-1	-0.881	-0.951	78.807	0.014	0.014	0.000	0.000	0.000	0.000
182	X	182	TYR	0	-0.021	-0.017	77.033	0.000	0.000	0.000	0.000	0.000	0.000
183	X	183	VAL	0	0.038	0.033	77.579	0.000	0.000	0.000	0.000	0.000	0.000
184	X	184	ILE	0	-0.024	-0.004	79.708	0.000	0.000	0.000	0.000	0.000	0.000
185	X	185	SER	0	0.019	0.000	77.002	0.000	0.000	0.000	0.000	0.000	0.000
186	X	186	GLU	-1	-0.914	-0.972	80.164	0.011	0.011	0.000	0.000	0.000	0.000
187	X	187	ASP	-1	-0.999	-0.991	80.488	0.011	0.011	0.000	0.000	0.000	0.000
188	X	188	GLU	-1	-0.808	-0.881	76.277	0.015	0.015	0.000	0.000	0.000	0.000
189	X	189	ASP	-1	-0.823	-0.918	77.623	0.013	0.013	0.000	0.000	0.000	0.000
190	X	190	ARG	1	0.796	0.883	74.988	-0.014	-0.014	0.000	0.000	0.000	0.000
191	X	191	PRO	0	0.006	-0.011	74.576	0.000	0.000	0.000	0.000	0.000	0.000
192	X	192	PHE	0	0.000	0.015	76.836	0.000	0.000	0.000	0.000	0.000	0.000
193	X	193	VAL	0	-0.014	-0.025	78.498	0.000	0.000	0.000	0.000	0.000	0.000
194	X	194	LYS	1	0.847	0.932	79.563	-0.014	-0.014	0.000	0.000	0.000	0.000
195	X	195	ASP	-1	-0.933	-0.971	82.597	0.013	0.013	0.000	0.000	0.000	0.000
196	X	196	LEU	0	-0.051	-0.038	82.792	0.000	0.000	0.000	0.000	0.000	0.000
197	X	197	VAL	0	0.034	0.028	84.524	0.000	0.000	0.000	0.000	0.000	0.000
198	X	198	GLY	0	-0.070	-0.039	87.138	0.000	0.000	0.000	0.000	0.000	0.000
199	X	199	LYS	1	0.874	0.961	89.050	-0.011	-0.011	0.000	0.000	0.000	0.000
200	X	200	LYS	1	0.848	0.920	91.462	-0.010	-0.010	0.000	0.000	0.000	0.000
201	X	201	LYS	1	0.866	0.909	92.161	-0.011	-0.011	0.000	0.000	0.000	0.000
202	X	202	GLY	0	-0.046	-0.021	92.554	0.000	0.000	0.000	0.000	0.000	0.000
203	X	203	ASP	-1	-0.868	-0.913	91.993	0.010	0.010	0.000	0.000	0.000	0.000
204	X	204	VAL	0	-0.008	-0.011	89.884	0.000	0.000	0.000	0.000	0.000	0.000
205	X	205	VAL	0	-0.048	-0.029	86.075	0.000	0.000	0.000	0.000	0.000	0.000
206	X	206	GLU	-1	-0.817	-0.886	86.890	0.013	0.013	0.000	0.000	0.000	0.000
207	X	207	ILE	0	-0.005	-0.004	82.043	0.000	0.000	0.000	0.000	0.000	0.000
208	X	208	GLU	-1	-0.853	-0.914	83.873	0.013	0.013	0.000	0.000	0.000	0.000
209	X	209	ARG	1	0.912	0.956	75.055	-0.016	-0.016	0.000	0.000	0.000	0.000
210	X	210	GLU	-1	-0.904	-0.970	79.253	0.014	0.014	0.000	0.000	0.000	0.000
211	X	211	TYR	0	-0.027	-0.022	74.068	0.000	0.000	0.000	0.000	0.000	0.000
212	X	212	GLU	-1	-0.921	-0.964	71.795	0.019	0.019	0.000	0.000	0.000	0.000
213	X	213	GLY	0	-0.016	0.007	75.101	0.000	0.000	0.000	0.000	0.000	0.000
214	X	214	LYS	1	0.778	0.878	77.520	-0.017	-0.017	0.000	0.000	0.000	0.000
215	X	215	LYS	1	0.861	0.915	79.368	-0.013	-0.013	0.000	0.000	0.000	0.000
216	X	216	TYR	0	-0.011	-0.014	76.678	0.000	0.000	0.000	0.000	0.000	0.000
217	X	217	THR	0	-0.018	-0.007	81.889	0.000	0.000	0.000	0.000	0.000	0.000
218	X	218	TYR	0	-0.009	-0.002	77.521	0.001	0.001	0.000	0.000	0.000	0.000
219	X	219	LYS	1	0.846	0.908	83.402	-0.013	-0.013	0.000	0.000	0.000	0.000
220	X	220	LEU	0	0.015	0.005	81.517	0.000	0.000	0.000	0.000	0.000	0.000
221	X	221	GLU	-1	-0.913	-0.956	85.724	0.012	0.012	0.000	0.000	0.000	0.000
222	X	222	VAL	0	-0.014	-0.007	87.527	0.000	0.000	0.000	0.000	0.000	0.000
223	X	223	GLU	-1	-0.862	-0.937	87.409	0.012	0.012	0.000	0.000	0.000	0.000
224	X	224	GLU	-1	-0.875	-0.941	87.910	0.011	0.011	0.000	0.000	0.000	0.000
225	X	225	VAL	0	0.015	0.020	87.930	0.000	0.000	0.000	0.000	0.000	0.000
226	X	226	TYR	0	-0.008	-0.011	85.950	0.000	0.000	0.000	0.000	0.000	0.000
227	X	227	LYS	1	0.861	0.925	87.311	-0.010	-0.010	0.000	0.000	0.000	0.000
228	X	228	ARG	1	0.850	0.911	78.833	-0.013	-0.013	0.000	0.000	0.000	0.000
229	X	229	THR	0	-0.076	-0.047	85.380	0.000	0.000	0.000	0.000	0.000	0.000
230	X	230	LEU	0	0.008	0.015	78.686	0.000	0.000	0.000	0.000	0.000	0.000
231	X	231	PRO	0	0.020	0.036	80.889	0.000	0.000	0.000	0.000	0.000	0.000
232	X	232	GLU	-1	-0.927	-0.959	81.801	0.010	0.010	0.000	0.000	0.000	0.000
233	X	233	ILE	0	-0.014	-0.014	77.126	0.000	0.000	0.000	0.000	0.000	0.000
234	X	234	GLY	0	0.046	0.021	80.136	0.000	0.000	0.000	0.000	0.000	0.000
235	X	235	ASP	-1	-0.868	-0.950	80.200	0.012	0.012	0.000	0.000	0.000	0.000
236	X	236	GLU	-1	-0.936	-0.959	81.106	0.012	0.012	0.000	0.000	0.000	0.000
237	X	237	LEU	0	0.035	0.031	76.656	0.000	0.000	0.000	0.000	0.000	0.000
238	X	238	ALA	0	-0.019	-0.012	76.079	0.000	0.000	0.000	0.000	0.000	0.000
239	X	239	LYS	1	0.862	0.922	76.472	-0.012	-0.012	0.000	0.000	0.000	0.000
240	X	240	SER	0	-0.025	-0.013	78.493	0.000	0.000	0.000	0.000	0.000	0.000
241	X	241	VAL	0	-0.048	-0.016	71.941	0.000	0.000	0.000	0.000	0.000	0.000
242	X	242	ASN	0	-0.070	-0.034	73.100	0.000	0.000	0.000	0.000	0.000	0.000
243	X	243	ASN	0	-0.058	-0.047	73.967	-0.001	-0.001	0.000	0.000	0.000	0.000
244	X	244	GLU	-1	-0.850	-0.903	70.444	0.017	0.017	0.000	0.000	0.000	0.000
245	X	245	PHE	0	-0.023	-0.020	69.573	0.000	0.000	0.000	0.000	0.000	0.000
246	X	246	GLU	-1	-0.963	-0.973	75.061	0.012	0.012	0.000	0.000	0.000	0.000
247	X	247	THR	0	0.012	-0.001	77.182	0.000	0.000	0.000	0.000	0.000	0.000
248	X	248	LEU	0	0.014	-0.005	76.163	0.000	0.000	0.000	0.000	0.000	0.000
249	X	249	GLU	-1	-0.981	-0.985	74.390	0.012	0.012	0.000	0.000	0.000	0.000
250	X	250	GLN	0	-0.038	-0.023	70.067	0.000	0.000	0.000	0.000	0.000	0.000
251	X	251	LEU	0	0.039	0.025	71.428	0.001	0.001	0.000	0.000	0.000	0.000
252	X	252	LYS	1	0.961	0.974	70.443	-0.012	-0.012	0.000	0.000	0.000	0.000
253	X	253	GLU	-1	-0.814	-0.885	67.592	0.016	0.016	0.000	0.000	0.000	0.000
254	X	254	SER	0	0.041	0.016	66.846	0.001	0.001	0.000	0.000	0.000	0.000
255	X	255	LEU	0	-0.016	-0.009	65.623	0.001	0.001	0.000	0.000	0.000	0.000
256	X	256	LYS	1	0.846	0.897	63.967	-0.014	-0.014	0.000	0.000	0.000	0.000
257	X	257	LYS	1	0.767	0.871	62.324	-0.016	-0.016	0.000	0.000	0.000	0.000
258	X	258	GLU	-1	-0.722	-0.790	60.963	0.019	0.019	0.000	0.000	0.000	0.000
259	X	259	GLY	0	0.035	0.011	60.406	0.001	0.001	0.000	0.000	0.000	0.000
260	X	260	LYS	1	0.771	0.861	56.644	-0.017	-0.017	0.000	0.000	0.000	0.000
261	X	261	GLU	-1	-0.958	-0.969	56.374	0.023	0.023	0.000	0.000	0.000	0.000
262	X	262	ILE	0	0.007	0.009	54.698	0.001	0.001	0.000	0.000	0.000	0.000
263	X	263	TYR	0	0.005	-0.008	54.685	0.001	0.001	0.000	0.000	0.000	0.000
264	X	264	ASP	-1	-0.869	-0.965	52.982	0.020	0.020	0.000	0.000	0.000	0.000
265	X	265	VAL	0	-0.070	-0.019	48.999	0.001	0.001	0.000	0.000	0.000	0.000
266	X	266	GLU	-1	-0.908	-0.957	49.774	0.024	0.024	0.000	0.000	0.000	0.000
267	X	267	MET	0	-0.017	0.019	50.657	0.000	0.000	0.000	0.000	0.000	0.000
268	X	268	LYS	1	0.830	0.895	45.798	-0.026	-0.026	0.000	0.000	0.000	0.000
269	X	269	GLU	-1	-0.762	-0.847	43.839	0.034	0.034	0.000	0.000	0.000	0.000
270	X	270	SER	0	0.051	0.039	45.899	0.000	0.000	0.000	0.000	0.000	0.000
271	X	271	MET	0	-0.054	-0.027	47.467	-0.001	-0.001	0.000	0.000	0.000	0.000
272	X	272	ARG	1	0.790	0.856	41.659	-0.032	-0.032	0.000	0.000	0.000	0.000
273	X	273	GLU	-1	-0.927	-0.962	42.288	0.031	0.031	0.000	0.000	0.000	0.000
274	X	274	GLN	0	0.055	0.029	42.850	-0.001	-0.001	0.000	0.000	0.000	0.000
275	X	275	LEU	0	-0.053	-0.019	40.665	-0.001	-0.001	0.000	0.000	0.000	0.000
276	X	276	LEU	0	-0.011	-0.010	36.173	0.000	0.000	0.000	0.000	0.000	0.000
277	X	277	GLU	-1	-0.947	-0.971	39.020	0.027	0.027	0.000	0.000	0.000	0.000
278	X	278	LYS	1	0.938	0.968	40.656	-0.017	-0.017	0.000	0.000	0.000	0.000
279	X	279	LEU	0	-0.035	0.001	35.866	-0.001	-0.001	0.000	0.000	0.000	0.000
280	X	280	PRO	0	-0.022	-0.025	36.016	-0.002	-0.002	0.000	0.000	0.000	0.000
281	X	281	GLU	-1	-0.924	-0.954	37.557	0.015	0.015	0.000	0.000	0.000	0.000
282	X	282	ILE	0	-0.117	-0.055	37.748	-0.003	-0.003	0.000	0.000	0.000	0.000
283	X	283	VAL	0	-0.013	-0.011	32.702	0.000	0.000	0.000	0.000	0.000	0.000
284	X	284	GLU	-1	-0.876	-0.911	32.192	0.001	0.001	0.000	0.000	0.000	0.000
285	X	285	ILE	0	-0.001	-0.021	27.750	0.000	0.000	0.000	0.000	0.000	0.000
286	X	286	GLU	-1	-0.868	-0.916	25.393	-0.005	-0.005	0.000	0.000	0.000	0.000
287	X	287	ILE	0	-0.014	-0.009	24.307	0.004	0.004	0.000	0.000	0.000	0.000
288	X	288	SER	0	0.006	0.006	22.604	-0.002	-0.002	0.000	0.000	0.000	0.000
289	X	289	ASP	-1	-0.819	-0.905	24.799	0.036	0.036	0.000	0.000	0.000	0.000
290	X	290	ARG	1	0.947	0.959	21.966	-0.087	-0.087	0.000	0.000	0.000	0.000
291	X	291	THR	0	0.062	0.036	22.375	0.014	0.014	0.000	0.000	0.000	0.000
292	X	292	LEU	0	0.007	0.013	23.936	0.007	0.007	0.000	0.000	0.000	0.000
293	X	293	GLU	-1	-0.822	-0.879	27.114	0.070	0.070	0.000	0.000	0.000	0.000
294	X	294	ILE	0	-0.017	-0.009	21.473	0.002	0.002	0.000	0.000	0.000	0.000
295	X	295	LEU	0	0.043	0.019	24.529	0.004	0.004	0.000	0.000	0.000	0.000
296	X	296	VAL	0	0.020	0.021	27.046	-0.001	-0.001	0.000	0.000	0.000	0.000
297	X	297	ASN	0	-0.016	-0.007	27.313	-0.008	-0.008	0.000	0.000	0.000	0.000
298	X	298	GLU	-1	-0.831	-0.894	25.042	0.118	0.118	0.000	0.000	0.000	0.000
299	X	299	ALA	0	-0.014	-0.005	28.127	0.000	0.000	0.000	0.000	0.000	0.000
300	X	300	ILE	0	0.012	0.005	31.459	-0.002	-0.002	0.000	0.000	0.000	0.000
301	X	301	ASN	0	-0.026	-0.034	30.128	-0.007	-0.007	0.000	0.000	0.000	0.000
302	X	302	ARG	1	0.836	0.896	27.844	-0.098	-0.098	0.000	0.000	0.000	0.000
303	X	303	LEU	0	0.050	0.023	32.563	-0.002	-0.002	0.000	0.000	0.000	0.000
304	X	304	LYS	1	0.867	0.940	34.158	-0.065	-0.065	0.000	0.000	0.000	0.000
305	X	305	ARG	1	0.842	0.940	28.209	-0.108	-0.108	0.000	0.000	0.000	0.000
306	X	306	GLU	-1	-0.852	-0.900	35.736	0.064	0.064	0.000	0.000	0.000	0.000
307	X	307	GLY	0	-0.003	0.010	38.969	-0.004	-0.004	0.000	0.000	0.000	0.000
308	X	308	ARG	1	0.879	0.906	38.566	-0.057	-0.057	0.000	0.000	0.000	0.000
309	X	309	TYR	0	-0.028	-0.033	37.513	-0.001	-0.001	0.000	0.000	0.000	0.000
310	X	310	GLU	-1	-0.908	-0.953	40.202	0.040	0.040	0.000	0.000	0.000	0.000
311	X	311	GLN	0	-0.023	-0.014	43.456	-0.001	-0.001	0.000	0.000	0.000	0.000
312	X	312	ILE	0	0.008	0.011	40.516	-0.002	-0.002	0.000	0.000	0.000	0.000
313	X	313	VAL	0	0.025	0.023	41.464	-0.002	-0.002	0.000	0.000	0.000	0.000
314	X	314	SER	0	-0.076	-0.046	43.369	-0.003	-0.003	0.000	0.000	0.000	0.000
315	X	315	SER	0	-0.096	-0.054	45.815	-0.002	-0.002	0.000	0.000	0.000	0.000
316	X	316	TYR	0	-0.050	-0.041	42.924	0.000	0.000	0.000	0.000	0.000	0.000
317	X	317	GLU	-1	-0.953	-0.978	46.645	0.017	0.017	0.000	0.000	0.000	0.000
318	X	318	SER	0	-0.004	-0.014	43.606	0.000	0.000	0.000	0.000	0.000	0.000
319	X	319	GLU	-1	-0.846	-0.915	39.314	0.039	0.039	0.000	0.000	0.000	0.000
320	X	320	GLU	-1	-0.938	-0.961	39.084	0.021	0.021	0.000	0.000	0.000	0.000
321	X	321	LYS	1	0.824	0.892	39.531	-0.018	-0.018	0.000	0.000	0.000	0.000
322	X	322	PHE	0	0.036	0.033	38.607	0.002	0.002	0.000	0.000	0.000	0.000
323	X	323	ARG	1	0.840	0.890	30.729	-0.048	-0.048	0.000	0.000	0.000	0.000
324	X	324	GLU	-1	-0.899	-0.932	35.864	0.022	0.022	0.000	0.000	0.000	0.000
325	X	325	GLU	-1	-0.834	-0.898	37.400	0.029	0.029	0.000	0.000	0.000	0.000
326	X	326	LEU	0	-0.036	-0.022	34.406	0.002	0.002	0.000	0.000	0.000	0.000
327	X	327	LYS	1	0.825	0.881	31.119	-0.028	-0.028	0.000	0.000	0.000	0.000
328	X	328	GLU	-1	-0.896	-0.941	33.325	0.026	0.026	0.000	0.000	0.000	0.000
329	X	329	ARG	1	0.848	0.913	35.322	-0.042	-0.042	0.000	0.000	0.000	0.000
330	X	330	ILE	0	-0.023	-0.018	29.678	0.002	0.002	0.000	0.000	0.000	0.000
331	X	331	LEU	0	-0.017	-0.009	30.324	0.002	0.002	0.000	0.000	0.000	0.000
332	X	332	ASP	-1	-0.777	-0.897	31.956	0.027	0.027	0.000	0.000	0.000	0.000
333	X	333	ASP	-1	-0.779	-0.869	33.204	0.044	0.044	0.000	0.000	0.000	0.000
334	X	334	ILE	0	-0.039	-0.026	26.863	0.002	0.002	0.000	0.000	0.000	0.000
335	X	335	LYS	1	0.842	0.928	29.599	-0.025	-0.025	0.000	0.000	0.000	0.000
336	X	336	ARG	1	0.778	0.872	31.746	-0.035	-0.035	0.000	0.000	0.000	0.000
337	X	337	ASP	-1	-0.760	-0.870	29.559	0.054	0.054	0.000	0.000	0.000	0.000
338	X	338	ARG	1	0.843	0.899	23.023	-0.039	-0.039	0.000	0.000	0.000	0.000
339	X	339	VAL	0	0.030	0.002	28.238	-0.002	-0.002	0.000	0.000	0.000	0.000
340	X	340	ILE	0	-0.020	0.002	31.012	-0.002	-0.002	0.000	0.000	0.000	0.000
341	X	341	GLU	-1	-0.783	-0.879	24.234	0.064	0.064	0.000	0.000	0.000	0.000
342	X	342	VAL	0	-0.027	-0.002	26.317	-0.001	-0.001	0.000	0.000	0.000	0.000
343	X	343	LEU	0	0.019	0.003	28.343	-0.002	-0.002	0.000	0.000	0.000	0.000
344	X	344	ALA	0	-0.037	-0.010	29.594	-0.001	-0.001	0.000	0.000	0.000	0.000
345	X	345	GLN	0	-0.027	-0.009	24.207	0.001	0.001	0.000	0.000	0.000	0.000
346	X	346	GLU	-1	-0.973	-0.994	28.555	0.012	0.012	0.000	0.000	0.000	0.000
347	X	347	LYS	1	0.819	0.901	30.882	-0.021	-0.021	0.000	0.000	0.000	0.000
348	X	348	GLY	0	-0.021	0.000	31.069	0.000	0.000	0.000	0.000	0.000	0.000
349	X	349	ILE	0	-0.065	-0.016	32.136	0.002	0.002	0.000	0.000	0.000	0.000
350	X	350	SER	0	0.029	0.001	29.398	0.004	0.004	0.000	0.000	0.000	0.000
351	X	351	VAL	0	0.025	0.022	31.424	-0.003	-0.003	0.000	0.000	0.000	0.000
352	X	352	ASN	0	-0.037	-0.024	31.764	0.005	0.005	0.000	0.000	0.000	0.000
353	X	353	ASP	-1	-0.741	-0.873	31.233	0.074	0.074	0.000	0.000	0.000	0.000
354	X	354	GLU	-1	-0.871	-0.918	33.899	0.044	0.044	0.000	0.000	0.000	0.000
355	X	355	GLU	-1	-0.854	-0.903	36.402	0.040	0.040	0.000	0.000	0.000	0.000
356	X	356	LEU	0	0.001	0.001	32.158	-0.001	-0.001	0.000	0.000	0.000	0.000
357	X	357	GLU	-1	-0.912	-0.953	36.182	0.051	0.051	0.000	0.000	0.000	0.000
358	X	358	LYS	1	0.890	0.932	38.964	-0.043	-0.043	0.000	0.000	0.000	0.000
359	X	359	GLU	-1	-0.790	-0.873	38.837	0.042	0.042	0.000	0.000	0.000	0.000
360	X	360	ALA	0	-0.010	-0.006	38.372	0.000	0.000	0.000	0.000	0.000	0.000
361	X	361	GLU	-1	-0.933	-0.973	40.363	0.042	0.042	0.000	0.000	0.000	0.000
362	X	362	GLU	-1	-0.875	-0.933	43.900	0.034	0.034	0.000	0.000	0.000	0.000
363	X	363	LEU	0	0.002	0.001	39.821	-0.001	-0.001	0.000	0.000	0.000	0.000
364	X	364	ALA	0	-0.050	-0.015	43.832	0.000	0.000	0.000	0.000	0.000	0.000
365	X	365	PRO	0	-0.001	0.001	45.208	0.000	0.000	0.000	0.000	0.000	0.000
366	X	366	PHE	0	0.013	0.009	45.925	-0.001	-0.001	0.000	0.000	0.000	0.000
367	X	367	TRP	0	-0.042	-0.024	38.658	0.001	0.001	0.000	0.000	0.000	0.000
368	X	368	GLY	0	0.000	0.018	45.497	0.001	0.001	0.000	0.000	0.000	0.000
369	X	369	ILE	0	-0.126	-0.064	42.751	0.001	0.001	0.000	0.000	0.000	0.000
370	X	370	SER	0	0.022	0.010	47.105	-0.001	-0.001	0.000	0.000	0.000	0.000
371	X	371	PRO	0	0.103	0.028	45.020	0.002	0.002	0.000	0.000	0.000	0.000
372	X	372	ASP	-1	-0.871	-0.931	43.356	0.047	0.047	0.000	0.000	0.000	0.000
373	X	373	ARG	1	0.919	0.975	42.293	-0.051	-0.051	0.000	0.000	0.000	0.000
374	X	374	ALA	0	0.058	0.038	40.728	0.004	0.004	0.000	0.000	0.000	0.000
375	X	375	LYS	1	0.818	0.889	38.844	-0.043	-0.043	0.000	0.000	0.000	0.000
376	X	376	SER	0	-0.084	-0.057	37.620	0.004	0.004	0.000	0.000	0.000	0.000
377	X	377	LEU	0	-0.051	-0.022	35.779	0.005	0.005	0.000	0.000	0.000	0.000
378	X	378	VAL	0	0.038	0.014	34.060	0.005	0.005	0.000	0.000	0.000	0.000
379	X	379	LYS	1	0.934	0.969	32.923	-0.067	-0.067	0.000	0.000	0.000	0.000
380	X	380	ALA	0	-0.050	-0.024	32.010	0.005	0.005	0.000	0.000	0.000	0.000
381	X	381	ARG	1	0.811	0.889	30.815	-0.082	-0.082	0.000	0.000	0.000	0.000
382	X	382	GLN	0	-0.018	-0.014	23.308	-0.003	-0.003	0.000	0.000	0.000	0.000
383	X	383	ASP	-1	-0.797	-0.888	26.794	0.108	0.108	0.000	0.000	0.000	0.000
384	X	384	LEU	0	0.041	0.026	29.035	-0.003	-0.003	0.000	0.000	0.000	0.000
385	X	385	ARG	1	0.831	0.907	27.387	-0.092	-0.092	0.000	0.000	0.000	0.000
386	X	386	GLU	-1	-0.796	-0.889	26.174	0.084	0.084	0.000	0.000	0.000	0.000
387	X	387	GLU	-1	-0.934	-0.957	29.354	0.069	0.069	0.000	0.000	0.000	0.000
388	X	388	LEU	0	0.006	0.002	31.595	-0.004	-0.004	0.000	0.000	0.000	0.000
389	X	389	ARG	1	0.742	0.834	28.563	-0.079	-0.079	0.000	0.000	0.000	0.000
390	X	390	TRP	0	-0.027	-0.019	29.159	-0.004	-0.004	0.000	0.000	0.000	0.000
391	X	391	ALA	0	0.022	0.017	31.533	-0.004	-0.004	0.000	0.000	0.000	0.000
392	X	392	ILE	0	0.012	0.007	35.256	-0.004	-0.004	0.000	0.000	0.000	0.000
393	X	393	LEU	0	-0.015	-0.013	29.911	-0.003	-0.003	0.000	0.000	0.000	0.000
394	X	394	LYS	1	0.829	0.902	32.836	-0.056	-0.056	0.000	0.000	0.000	0.000
395	X	395	ARG	1	0.808	0.881	35.201	-0.042	-0.042	0.000	0.000	0.000	0.000
396	X	396	LYS	1	0.813	0.883	35.794	-0.043	-0.043	0.000	0.000	0.000	0.000
397	X	397	VAL	0	-0.027	-0.017	33.298	-0.003	-0.003	0.000	0.000	0.000	0.000
398	X	398	LEU	0	0.007	-0.003	36.744	-0.003	-0.003	0.000	0.000	0.000	0.000
399	X	399	ASP	-1	-0.759	-0.857	39.409	0.025	0.025	0.000	0.000	0.000	0.000
400	X	400	LEU	0	-0.031	-0.016	37.684	-0.002	-0.002	0.000	0.000	0.000	0.000
401	X	401	LEU	0	-0.006	0.007	36.736	-0.002	-0.002	0.000	0.000	0.000	0.000
402	X	402	LEU	0	0.001	-0.007	40.936	-0.002	-0.002	0.000	0.000	0.000	0.000
403	X	403	GLN	0	-0.103	-0.043	43.760	-0.001	-0.001	0.000	0.000	0.000	0.000
404	X	404	GLU	-1	-0.900	-0.943	40.336	0.015	0.015	0.000	0.000	0.000	0.000
405	X	405	VAL	0	0.000	0.021	43.689	-0.001	-0.001	0.000	0.000	0.000	0.000
406	X	406	LYS	1	0.861	0.928	46.116	-0.009	-0.009	0.000	0.000	0.000	0.000
407	X	407	VAL	0	0.031	0.015	49.454	0.000	0.000	0.000	0.000	0.000	0.000
408	X	408	LYS	1	0.825	0.920	51.329	-0.014	-0.014	0.000	0.000	0.000	0.000
409	X	409	VAL	0	-0.003	-0.007	54.068	0.001	0.001	0.000	0.000	0.000	0.000
410	X	410	VAL	0	-0.016	-0.003	56.687	-0.001	-0.001	0.000	0.000	0.000	0.000
411	X	411	GLU	-1	-0.870	-0.918	59.214	0.011	0.011	0.000	0.000	0.000	0.000
412	X	412	PRO	0	-0.013	-0.017	62.336	0.000	0.000	0.000	0.000	0.000	0.000
413	X	413	LYS	1	0.968	0.992	62.926	-0.013	-0.013	0.000	0.000	0.000	0.000
414	X	414	GLY	0	0.000	0.012	64.499	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(X:1:MET)