FMO DATABASE

FMODB ID: 9MMN2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6134381.810727
FMO2-HF: Nuclear repulsion	5965597.554783
FMO2-HF: Total energy	-168784.255944
FMO2-MP2: Total energy	-169284.14062

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.
-28.013	-22.656	27.556	-12.412	-20.5	-0.09

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 : -0.065 / 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	X	3	VAL	0	-0.002	0.004	2.761	-1.322	1.411	0.455	-0.888	-2.299	0.001
4	X	4	LYS	1	0.811	0.899	4.729	0.546	0.600	-0.001	-0.010	-0.043	0.000
5	X	5	GLU	-1	-0.801	-0.883	8.485	0.216	0.216	0.000	0.000	0.000	0.000
6	X	6	LEU	0	-0.061	-0.020	11.462	-0.060	-0.060	0.000	0.000	0.000	0.000
7	X	7	GLU	-1	-0.874	-0.926	13.966	0.061	0.061	0.000	0.000	0.000	0.000
8	X	8	ARG	1	0.780	0.861	14.382	-0.037	-0.037	0.000	0.000	0.000	0.000
9	X	9	ASP	-1	-0.864	-0.936	18.217	0.068	0.068	0.000	0.000	0.000	0.000
10	X	10	LYS	1	0.840	0.896	21.227	-0.039	-0.039	0.000	0.000	0.000	0.000
11	X	11	ASN	0	0.019	0.003	19.829	-0.009	-0.009	0.000	0.000	0.000	0.000
12	X	12	ARG	1	0.683	0.840	18.221	-0.115	-0.115	0.000	0.000	0.000	0.000
13	X	13	VAL	0	-0.001	0.008	13.209	-0.026	-0.026	0.000	0.000	0.000	0.000
14	X	14	VAL	0	0.016	0.021	13.101	0.060	0.060	0.000	0.000	0.000	0.000
15	X	15	LEU	0	-0.024	-0.017	7.553	-0.055	-0.055	0.000	0.000	0.000	0.000
16	X	16	GLU	-1	-0.803	-0.905	7.949	-0.151	-0.151	0.000	0.000	0.000	0.000
17	X	17	TYR	0	0.020	-0.018	2.679	-1.520	-2.908	5.388	-1.099	-2.901	0.008
18	X	18	VAL	0	-0.018	-0.012	4.283	-0.294	-0.007	-0.001	-0.046	-0.240	0.000
19	X	19	PHE	0	0.002	-0.007	2.427	-5.891	-3.467	5.060	-2.491	-4.994	-0.014
20	X	20	GLY	0	-0.014	-0.005	3.497	-0.270	-0.335	0.001	0.119	-0.056	0.000
21	X	21	ALA	0	0.017	-0.010	6.092	-0.398	-0.398	0.000	0.000	0.000	0.000
22	X	22	GLU	-1	-0.934	-0.960	6.973	-0.356	-0.356	0.000	0.000	0.000	0.000
23	X	23	GLU	-1	-0.812	-0.898	1.901	-15.183	-17.494	13.512	-5.766	-5.434	-0.062
24	X	24	ILE	0	0.017	0.019	5.992	0.510	0.510	0.000	0.000	0.000	0.000
25	X	25	ALA	0	0.007	-0.002	8.367	0.276	0.276	0.000	0.000	0.000	0.000
26	X	26	GLN	0	-0.035	-0.016	7.985	0.180	0.180	0.000	0.000	0.000	0.000
27	X	27	ALA	0	0.049	0.032	8.662	0.150	0.150	0.000	0.000	0.000	0.000
28	X	28	GLU	-1	-0.741	-0.866	10.565	-0.114	-0.114	0.000	0.000	0.000	0.000
29	X	29	ASP	-1	-0.882	-0.919	13.099	0.021	0.021	0.000	0.000	0.000	0.000
30	X	30	LYS	1	0.813	0.911	11.503	-0.464	-0.464	0.000	0.000	0.000	0.000
31	X	31	ALA	0	0.026	0.011	14.360	0.025	0.025	0.000	0.000	0.000	0.000
32	X	32	VAL	0	-0.012	-0.008	15.913	0.001	0.001	0.000	0.000	0.000	0.000
33	X	33	ARG	1	0.743	0.853	15.721	-0.034	-0.034	0.000	0.000	0.000	0.000
34	X	34	TYR	0	0.046	0.024	18.015	-0.006	-0.006	0.000	0.000	0.000	0.000
35	X	35	LEU	0	0.046	0.011	19.694	-0.006	-0.006	0.000	0.000	0.000	0.000
36	X	36	ASN	0	-0.068	-0.041	21.531	-0.008	-0.008	0.000	0.000	0.000	0.000
37	X	37	GLN	0	-0.074	-0.021	22.022	0.007	0.007	0.000	0.000	0.000	0.000
38	X	38	ARG	1	0.846	0.924	22.480	-0.132	-0.132	0.000	0.000	0.000	0.000
39	X	39	VAL	0	0.014	0.012	26.131	-0.009	-0.009	0.000	0.000	0.000	0.000
40	X	40	GLU	-1	-0.812	-0.886	27.829	0.038	0.038	0.000	0.000	0.000	0.000
41	X	41	ILE	0	0.010	-0.005	29.240	-0.001	-0.001	0.000	0.000	0.000	0.000
42	X	42	PRO	0	-0.003	-0.009	32.390	-0.001	-0.001	0.000	0.000	0.000	0.000
43	X	43	GLY	0	0.007	0.025	32.506	-0.004	-0.004	0.000	0.000	0.000	0.000
44	X	44	PHE	0	-0.037	-0.039	29.421	-0.002	-0.002	0.000	0.000	0.000	0.000
45	X	45	ARG	1	0.894	0.940	32.516	-0.015	-0.015	0.000	0.000	0.000	0.000
46	X	46	LYS	1	0.954	0.962	30.684	-0.045	-0.045	0.000	0.000	0.000	0.000
47	X	47	GLY	0	0.031	0.021	27.195	-0.003	-0.003	0.000	0.000	0.000	0.000
48	X	48	ARG	1	0.908	0.948	26.343	-0.003	-0.003	0.000	0.000	0.000	0.000
49	X	49	ILE	0	0.000	0.017	24.829	-0.010	-0.010	0.000	0.000	0.000	0.000
50	X	50	PRO	0	0.019	0.016	22.918	0.002	0.002	0.000	0.000	0.000	0.000
51	X	51	LYS	1	0.864	0.918	16.359	0.185	0.185	0.000	0.000	0.000	0.000
52	X	52	ASN	0	-0.066	-0.042	21.307	0.014	0.014	0.000	0.000	0.000	0.000
53	X	53	VAL	0	0.027	-0.006	24.092	0.005	0.005	0.000	0.000	0.000	0.000
54	X	54	LEU	0	0.064	0.052	21.120	0.002	0.002	0.000	0.000	0.000	0.000
55	X	55	LYS	1	1.069	1.036	19.212	0.065	0.065	0.000	0.000	0.000	0.000
56	X	56	MET	0	-0.053	-0.006	23.680	0.003	0.003	0.000	0.000	0.000	0.000
57	X	57	LYS	1	0.846	0.891	26.615	-0.004	-0.004	0.000	0.000	0.000	0.000
58	X	58	LEU	0	0.030	0.046	25.015	-0.001	-0.001	0.000	0.000	0.000	0.000
59	X	59	GLY	0	-0.025	-0.019	24.209	0.004	0.004	0.000	0.000	0.000	0.000
60	X	60	GLU	-1	-0.930	-0.964	20.942	0.078	0.078	0.000	0.000	0.000	0.000
61	X	61	GLU	-1	-0.810	-0.910	20.182	0.107	0.107	0.000	0.000	0.000	0.000
62	X	62	PHE	0	-0.056	-0.024	17.047	0.021	0.021	0.000	0.000	0.000	0.000
63	X	63	GLN	0	0.006	-0.009	15.467	0.044	0.044	0.000	0.000	0.000	0.000
64	X	64	GLU	-1	-0.836	-0.891	15.078	0.254	0.254	0.000	0.000	0.000	0.000
65	X	65	TYR	0	-0.043	-0.049	14.959	0.056	0.056	0.000	0.000	0.000	0.000
66	X	66	THR	0	-0.086	-0.037	11.904	0.012	0.012	0.000	0.000	0.000	0.000
67	X	67	LEU	0	0.024	0.017	9.728	0.083	0.083	0.000	0.000	0.000	0.000
68	X	68	ASP	-1	-0.832	-0.913	10.154	0.723	0.723	0.000	0.000	0.000	0.000
69	X	69	PHE	0	-0.043	-0.039	10.838	0.034	0.034	0.000	0.000	0.000	0.000
70	X	70	LEU	0	-0.017	-0.003	5.750	0.054	0.054	0.000	0.000	0.000	0.000
71	X	71	MET	0	-0.010	-0.003	5.774	0.919	1.092	-0.001	-0.007	-0.164	0.000
72	X	72	ASP	-1	-0.782	-0.887	6.576	1.148	1.148	0.000	0.000	0.000	0.000
73	X	73	LEU	0	-0.077	-0.034	3.683	-1.370	-0.566	0.377	-0.289	-0.892	0.001
74	X	74	ILE	0	0.009	0.013	2.647	-3.309	-1.466	2.558	-1.624	-2.777	-0.021
75	X	75	PRO	0	-0.007	-0.007	4.536	-1.154	-1.114	0.000	-0.011	-0.028	0.000
76	X	76	ASP	-1	-0.836	-0.911	5.554	0.186	0.186	0.000	0.000	0.000	0.000
77	X	77	THR	0	-0.088	-0.032	2.929	-1.372	-0.633	0.209	-0.298	-0.650	-0.003
78	X	78	LEU	0	-0.056	-0.022	5.117	0.110	0.134	-0.001	-0.002	-0.022	0.000
79	X	79	LYS	1	0.835	0.893	8.485	-0.247	-0.247	0.000	0.000	0.000	0.000
80	X	80	ASP	-1	-0.960	-0.967	10.477	0.015	0.015	0.000	0.000	0.000	0.000
81	X	81	ARG	1	0.873	0.939	10.086	-0.149	-0.149	0.000	0.000	0.000	0.000
82	X	82	LYS	1	0.933	0.971	13.828	-0.100	-0.100	0.000	0.000	0.000	0.000
83	X	83	LEU	0	-0.004	-0.009	13.250	0.008	0.008	0.000	0.000	0.000	0.000
84	X	84	ILE	0	0.006	0.039	17.330	-0.001	-0.001	0.000	0.000	0.000	0.000
85	X	85	LEU	0	-0.009	-0.037	18.650	-0.007	-0.007	0.000	0.000	0.000	0.000
86	X	86	SER	0	-0.036	-0.010	16.331	0.021	0.021	0.000	0.000	0.000	0.000
87	X	87	PRO	0	0.004	0.012	11.837	-0.010	-0.010	0.000	0.000	0.000	0.000
88	X	88	ILE	0	-0.005	0.003	14.139	0.014	0.014	0.000	0.000	0.000	0.000
89	X	89	VAL	0	-0.018	-0.019	11.431	0.039	0.039	0.000	0.000	0.000	0.000
90	X	90	THR	0	-0.010	0.012	13.620	-0.053	-0.053	0.000	0.000	0.000	0.000
91	X	91	GLU	-1	-0.820	-0.896	12.955	0.084	0.084	0.000	0.000	0.000	0.000
92	X	92	ARG	1	0.830	0.875	11.485	-0.315	-0.315	0.000	0.000	0.000	0.000
93	X	93	GLU	-1	-0.835	-0.890	11.190	-0.204	-0.204	0.000	0.000	0.000	0.000
94	X	94	LEU	0	0.021	0.007	10.667	-0.039	-0.039	0.000	0.000	0.000	0.000
95	X	95	LYS	1	0.766	0.866	11.955	0.168	0.168	0.000	0.000	0.000	0.000
96	X	96	ASP	-1	-0.934	-0.981	12.572	-0.308	-0.308	0.000	0.000	0.000	0.000
97	X	97	VAL	0	-0.025	0.001	11.192	-0.038	-0.038	0.000	0.000	0.000	0.000
98	X	98	THR	0	0.037	-0.001	8.074	-0.274	-0.274	0.000	0.000	0.000	0.000
99	X	99	ALA	0	0.027	0.006	7.323	0.237	0.237	0.000	0.000	0.000	0.000
100	X	100	ARG	1	0.802	0.896	7.101	-0.253	-0.253	0.000	0.000	0.000	0.000
101	X	101	VAL	0	-0.004	-0.010	6.864	0.002	0.002	0.000	0.000	0.000	0.000
102	X	102	VAL	0	-0.002	0.021	7.762	0.144	0.144	0.000	0.000	0.000	0.000
103	X	103	VAL	0	-0.042	-0.017	8.860	-0.026	-0.026	0.000	0.000	0.000	0.000
104	X	104	GLU	-1	-0.808	-0.896	11.375	0.165	0.165	0.000	0.000	0.000	0.000
105	X	105	VAL	0	-0.031	-0.035	10.947	0.021	0.021	0.000	0.000	0.000	0.000
106	X	106	HIS	0	0.015	0.023	14.246	-0.071	-0.071	0.000	0.000	0.000	0.000
107	X	107	GLU	-1	-0.788	-0.879	14.842	0.126	0.126	0.000	0.000	0.000	0.000
108	X	108	GLU	-1	-0.818	-0.935	17.569	0.133	0.133	0.000	0.000	0.000	0.000
109	X	109	PRO	0	-0.009	0.009	20.934	-0.007	-0.007	0.000	0.000	0.000	0.000
110	X	110	GLU	-1	-0.930	-0.941	22.857	0.049	0.049	0.000	0.000	0.000	0.000
111	X	111	VAL	0	0.027	0.001	25.134	-0.001	-0.001	0.000	0.000	0.000	0.000
112	X	112	ARG	1	0.822	0.909	28.043	-0.039	-0.039	0.000	0.000	0.000	0.000
113	X	113	ILE	0	0.020	0.015	31.797	0.000	0.000	0.000	0.000	0.000	0.000
114	X	114	GLY	0	0.053	0.006	34.794	-0.002	-0.002	0.000	0.000	0.000	0.000
115	X	115	ASP	-1	-0.937	-0.947	38.300	0.021	0.021	0.000	0.000	0.000	0.000
116	X	116	ILE	0	0.089	0.039	38.018	0.000	0.000	0.000	0.000	0.000	0.000
117	X	117	SER	0	-0.039	-0.036	41.543	0.000	0.000	0.000	0.000	0.000	0.000
118	X	118	LYS	1	0.827	0.920	42.904	-0.024	-0.024	0.000	0.000	0.000	0.000
119	X	119	ILE	0	0.017	0.030	41.601	-0.001	-0.001	0.000	0.000	0.000	0.000
120	X	120	GLU	-1	-0.941	-0.980	45.633	0.022	0.022	0.000	0.000	0.000	0.000
121	X	121	VAL	0	-0.001	0.007	46.058	0.001	0.001	0.000	0.000	0.000	0.000
122	X	122	GLU	-1	-0.868	-0.925	49.092	0.022	0.022	0.000	0.000	0.000	0.000
123	X	123	LYS	1	0.873	0.912	51.968	-0.022	-0.022	0.000	0.000	0.000	0.000
124	X	124	VAL	0	-0.021	-0.020	54.254	-0.001	-0.001	0.000	0.000	0.000	0.000
125	X	125	ASP	-1	-0.871	-0.947	57.684	0.018	0.018	0.000	0.000	0.000	0.000
126	X	126	GLU	-1	-0.747	-0.854	56.999	0.022	0.022	0.000	0.000	0.000	0.000
127	X	127	GLU	-1	-0.793	-0.883	59.992	0.018	0.018	0.000	0.000	0.000	0.000
128	X	128	LYS	1	0.802	0.893	63.424	-0.017	-0.017	0.000	0.000	0.000	0.000
129	X	129	VAL	0	-0.020	-0.018	59.627	0.000	0.000	0.000	0.000	0.000	0.000
130	X	130	LEU	0	-0.017	0.002	60.599	0.000	0.000	0.000	0.000	0.000	0.000
131	X	131	GLU	-1	-0.916	-0.938	64.123	0.016	0.016	0.000	0.000	0.000	0.000
132	X	132	LYS	1	0.771	0.861	65.380	-0.017	-0.017	0.000	0.000	0.000	0.000
133	X	133	TYR	0	-0.011	-0.016	62.230	0.000	0.000	0.000	0.000	0.000	0.000
134	X	134	VAL	0	0.030	-0.010	65.734	0.000	0.000	0.000	0.000	0.000	0.000
135	X	135	GLU	-1	-0.917	-0.930	68.491	0.016	0.016	0.000	0.000	0.000	0.000
136	X	136	ARG	1	0.985	0.985	63.052	-0.021	-0.021	0.000	0.000	0.000	0.000
137	X	137	ARG	1	0.814	0.892	65.507	-0.021	-0.021	0.000	0.000	0.000	0.000
138	X	138	ILE	0	0.007	-0.022	69.224	0.000	0.000	0.000	0.000	0.000	0.000
139	X	139	GLU	-1	-0.809	-0.857	72.728	0.015	0.015	0.000	0.000	0.000	0.000
140	X	140	ASP	-1	-0.879	-0.938	68.898	0.019	0.019	0.000	0.000	0.000	0.000
141	X	141	LEU	0	-0.065	-0.039	70.612	0.000	0.000	0.000	0.000	0.000	0.000
142	X	142	ARG	1	0.698	0.808	73.418	-0.015	-0.015	0.000	0.000	0.000	0.000
143	X	143	GLU	-1	-0.795	-0.878	74.876	0.016	0.016	0.000	0.000	0.000	0.000
144	X	144	SER	0	-0.079	-0.043	73.607	0.000	0.000	0.000	0.000	0.000	0.000
145	X	145	HIS	0	-0.028	-0.008	74.893	0.000	0.000	0.000	0.000	0.000	0.000
146	X	146	ALA	0	-0.018	-0.009	78.657	-0.001	-0.001	0.000	0.000	0.000	0.000
147	X	147	LEU	0	0.010	0.012	81.024	0.000	0.000	0.000	0.000	0.000	0.000
148	X	148	LEU	0	-0.022	-0.021	83.343	0.000	0.000	0.000	0.000	0.000	0.000
149	X	149	GLU	-1	-0.899	-0.935	86.695	0.011	0.011	0.000	0.000	0.000	0.000
150	X	150	PRO	0	-0.002	-0.001	90.270	0.000	0.000	0.000	0.000	0.000	0.000
151	X	151	LYS	1	0.732	0.866	90.610	-0.013	-0.013	0.000	0.000	0.000	0.000
152	X	152	GLU	-1	-0.866	-0.941	93.455	0.011	0.011	0.000	0.000	0.000	0.000
153	X	153	GLY	0	-0.047	-0.030	94.731	0.000	0.000	0.000	0.000	0.000	0.000
154	X	154	PRO	0	-0.005	-0.012	93.109	0.000	0.000	0.000	0.000	0.000	0.000
155	X	155	ALA	0	0.027	0.028	87.866	0.000	0.000	0.000	0.000	0.000	0.000
156	X	156	GLU	-1	-0.910	-0.937	88.181	0.012	0.012	0.000	0.000	0.000	0.000
157	X	157	ALA	0	0.034	-0.008	84.042	0.000	0.000	0.000	0.000	0.000	0.000
158	X	158	GLY	0	0.027	0.022	83.274	0.000	0.000	0.000	0.000	0.000	0.000
159	X	159	ASP	-1	-0.797	-0.885	84.346	0.013	0.013	0.000	0.000	0.000	0.000
160	X	160	LEU	0	-0.055	-0.035	81.037	0.000	0.000	0.000	0.000	0.000	0.000
161	X	161	VAL	0	-0.022	0.003	83.861	0.000	0.000	0.000	0.000	0.000	0.000
162	X	162	ARG	1	0.879	0.926	83.210	-0.014	-0.014	0.000	0.000	0.000	0.000
163	X	163	VAL	0	-0.005	-0.008	82.353	0.000	0.000	0.000	0.000	0.000	0.000
164	X	164	ASN	0	0.038	0.009	83.509	0.001	0.001	0.000	0.000	0.000	0.000
165	X	165	MET	0	-0.034	0.009	77.714	0.000	0.000	0.000	0.000	0.000	0.000
166	X	166	GLU	-1	-0.756	-0.864	82.072	0.015	0.015	0.000	0.000	0.000	0.000
167	X	167	VAL	0	-0.017	-0.008	79.025	0.000	0.000	0.000	0.000	0.000	0.000
168	X	168	TYR	0	-0.076	-0.064	82.191	0.000	0.000	0.000	0.000	0.000	0.000
169	X	169	ASN	0	-0.028	-0.037	81.205	0.001	0.001	0.000	0.000	0.000	0.000
170	X	170	GLU	-1	-0.852	-0.904	81.942	0.016	0.016	0.000	0.000	0.000	0.000
171	X	171	GLU	-1	-0.899	-0.949	84.485	0.015	0.015	0.000	0.000	0.000	0.000
172	X	172	GLY	0	0.006	0.006	86.791	0.000	0.000	0.000	0.000	0.000	0.000
173	X	173	LYS	1	0.918	0.952	81.576	-0.017	-0.017	0.000	0.000	0.000	0.000
174	X	174	LYS	1	0.844	0.921	83.907	-0.014	-0.014	0.000	0.000	0.000	0.000
175	X	175	LEU	0	-0.071	-0.024	78.722	0.000	0.000	0.000	0.000	0.000	0.000
176	X	176	THR	0	-0.045	-0.030	76.484	0.000	0.000	0.000	0.000	0.000	0.000
177	X	177	SER	0	0.017	0.008	79.916	0.000	0.000	0.000	0.000	0.000	0.000
178	X	178	ARG	1	0.899	0.943	74.949	-0.018	-0.018	0.000	0.000	0.000	0.000
179	X	179	GLU	-1	-0.816	-0.885	79.905	0.015	0.015	0.000	0.000	0.000	0.000
180	X	180	TYR	0	-0.058	-0.013	75.880	0.001	0.001	0.000	0.000	0.000	0.000
181	X	181	GLU	-1	-0.867	-0.953	78.803	0.015	0.015	0.000	0.000	0.000	0.000
182	X	182	TYR	0	-0.030	-0.014	76.862	0.000	0.000	0.000	0.000	0.000	0.000
183	X	183	VAL	0	0.055	0.027	77.817	0.000	0.000	0.000	0.000	0.000	0.000
184	X	184	ILE	0	-0.066	-0.022	79.786	0.000	0.000	0.000	0.000	0.000	0.000
185	X	185	SER	0	0.058	0.024	76.830	0.000	0.000	0.000	0.000	0.000	0.000
186	X	186	GLU	-1	-0.938	-0.989	79.934	0.013	0.013	0.000	0.000	0.000	0.000
187	X	187	ASP	-1	-0.993	-0.966	80.969	0.014	0.014	0.000	0.000	0.000	0.000
188	X	188	GLU	-1	-0.840	-0.915	76.301	0.018	0.018	0.000	0.000	0.000	0.000
189	X	189	ASP	-1	-0.861	-0.928	77.567	0.016	0.016	0.000	0.000	0.000	0.000
190	X	190	ARG	1	0.831	0.905	75.089	-0.017	-0.017	0.000	0.000	0.000	0.000
191	X	191	PRO	0	-0.019	-0.034	74.355	0.000	0.000	0.000	0.000	0.000	0.000
192	X	192	PHE	0	0.009	0.022	76.786	0.000	0.000	0.000	0.000	0.000	0.000
193	X	193	VAL	0	0.022	-0.011	78.744	0.000	0.000	0.000	0.000	0.000	0.000
194	X	194	LYS	1	0.892	0.957	80.116	-0.016	-0.016	0.000	0.000	0.000	0.000
195	X	195	ASP	-1	-0.944	-0.978	82.878	0.015	0.015	0.000	0.000	0.000	0.000
196	X	196	LEU	0	-0.075	-0.045	82.895	0.000	0.000	0.000	0.000	0.000	0.000
197	X	197	VAL	0	0.052	0.036	84.453	0.000	0.000	0.000	0.000	0.000	0.000
198	X	198	GLY	0	-0.062	-0.028	87.085	0.000	0.000	0.000	0.000	0.000	0.000
199	X	199	LYS	1	0.857	0.954	89.196	-0.013	-0.013	0.000	0.000	0.000	0.000
200	X	200	LYS	1	0.865	0.932	91.186	-0.011	-0.011	0.000	0.000	0.000	0.000
201	X	201	LYS	1	0.819	0.875	92.254	-0.012	-0.012	0.000	0.000	0.000	0.000
202	X	202	GLY	0	-0.015	-0.003	92.370	0.000	0.000	0.000	0.000	0.000	0.000
203	X	203	ASP	-1	-0.885	-0.920	91.987	0.012	0.012	0.000	0.000	0.000	0.000
204	X	204	VAL	0	0.008	-0.005	89.716	0.000	0.000	0.000	0.000	0.000	0.000
205	X	205	VAL	0	-0.065	-0.041	86.585	0.000	0.000	0.000	0.000	0.000	0.000
206	X	206	GLU	-1	-0.842	-0.898	86.865	0.014	0.014	0.000	0.000	0.000	0.000
207	X	207	ILE	0	-0.035	-0.021	82.162	0.000	0.000	0.000	0.000	0.000	0.000
208	X	208	GLU	-1	-0.852	-0.915	83.680	0.015	0.015	0.000	0.000	0.000	0.000
209	X	209	ARG	1	0.943	0.963	75.361	-0.018	-0.018	0.000	0.000	0.000	0.000
210	X	210	GLU	-1	-0.930	-0.966	79.468	0.016	0.016	0.000	0.000	0.000	0.000
211	X	211	TYR	0	-0.030	-0.023	74.377	0.000	0.000	0.000	0.000	0.000	0.000
212	X	212	GLU	-1	-0.916	-0.969	71.411	0.021	0.021	0.000	0.000	0.000	0.000
213	X	213	GLY	0	-0.022	0.000	75.195	0.000	0.000	0.000	0.000	0.000	0.000
214	X	214	LYS	1	0.849	0.929	77.350	-0.018	-0.018	0.000	0.000	0.000	0.000
215	X	215	LYS	1	0.884	0.935	79.513	-0.015	-0.015	0.000	0.000	0.000	0.000
216	X	216	TYR	0	-0.028	-0.023	76.753	0.000	0.000	0.000	0.000	0.000	0.000
217	X	217	THR	0	0.015	0.002	81.671	0.000	0.000	0.000	0.000	0.000	0.000
218	X	218	TYR	0	-0.017	0.005	77.385	0.001	0.001	0.000	0.000	0.000	0.000
219	X	219	LYS	1	0.852	0.906	83.509	-0.014	-0.014	0.000	0.000	0.000	0.000
220	X	220	LEU	0	-0.003	-0.010	81.754	0.000	0.000	0.000	0.000	0.000	0.000
221	X	221	GLU	-1	-0.918	-0.949	85.888	0.013	0.013	0.000	0.000	0.000	0.000
222	X	222	VAL	0	-0.005	-0.007	87.430	0.000	0.000	0.000	0.000	0.000	0.000
223	X	223	GLU	-1	-0.911	-0.953	87.436	0.013	0.013	0.000	0.000	0.000	0.000
224	X	224	GLU	-1	-0.860	-0.930	88.196	0.012	0.012	0.000	0.000	0.000	0.000
225	X	225	VAL	0	0.015	0.016	87.859	0.000	0.000	0.000	0.000	0.000	0.000
226	X	226	TYR	0	-0.010	-0.013	86.108	0.000	0.000	0.000	0.000	0.000	0.000
227	X	227	LYS	1	0.880	0.925	88.057	-0.012	-0.012	0.000	0.000	0.000	0.000
228	X	228	ARG	1	0.839	0.909	78.736	-0.015	-0.015	0.000	0.000	0.000	0.000
229	X	229	THR	0	-0.060	-0.034	85.411	0.000	0.000	0.000	0.000	0.000	0.000
230	X	230	LEU	0	0.003	0.008	78.722	0.000	0.000	0.000	0.000	0.000	0.000
231	X	231	PRO	0	0.018	0.032	80.743	0.000	0.000	0.000	0.000	0.000	0.000
232	X	232	GLU	-1	-0.922	-0.959	81.598	0.012	0.012	0.000	0.000	0.000	0.000
233	X	233	ILE	0	-0.009	-0.016	77.626	0.000	0.000	0.000	0.000	0.000	0.000
234	X	234	GLY	0	0.057	0.033	80.339	0.000	0.000	0.000	0.000	0.000	0.000
235	X	235	ASP	-1	-0.878	-0.957	80.049	0.014	0.014	0.000	0.000	0.000	0.000
236	X	236	GLU	-1	-0.981	-0.993	80.675	0.013	0.013	0.000	0.000	0.000	0.000
237	X	237	LEU	0	0.031	0.024	76.632	0.000	0.000	0.000	0.000	0.000	0.000
238	X	238	ALA	0	-0.005	-0.007	76.279	0.000	0.000	0.000	0.000	0.000	0.000
239	X	239	LYS	1	0.952	0.988	76.789	-0.013	-0.013	0.000	0.000	0.000	0.000
240	X	240	SER	0	-0.037	-0.026	78.555	0.000	0.000	0.000	0.000	0.000	0.000
241	X	241	VAL	0	-0.075	-0.029	72.290	0.000	0.000	0.000	0.000	0.000	0.000
242	X	242	ASN	0	-0.028	-0.013	72.633	0.000	0.000	0.000	0.000	0.000	0.000
243	X	243	ASN	0	-0.015	-0.014	74.582	-0.001	-0.001	0.000	0.000	0.000	0.000
244	X	244	GLU	-1	-0.943	-0.957	69.772	0.019	0.019	0.000	0.000	0.000	0.000
245	X	245	PHE	0	0.003	-0.008	69.744	0.000	0.000	0.000	0.000	0.000	0.000
246	X	246	GLU	-1	-0.973	-0.978	74.978	0.013	0.013	0.000	0.000	0.000	0.000
247	X	247	THR	0	0.002	-0.013	77.281	0.000	0.000	0.000	0.000	0.000	0.000
248	X	248	LEU	0	0.012	-0.004	75.997	0.000	0.000	0.000	0.000	0.000	0.000
249	X	249	GLU	-1	-0.994	-1.002	74.329	0.014	0.014	0.000	0.000	0.000	0.000
250	X	250	GLN	0	-0.039	-0.014	70.298	0.000	0.000	0.000	0.000	0.000	0.000
251	X	251	LEU	0	0.042	0.033	71.352	0.001	0.001	0.000	0.000	0.000	0.000
252	X	252	LYS	1	0.971	0.971	70.413	-0.015	-0.015	0.000	0.000	0.000	0.000
253	X	253	GLU	-1	-0.828	-0.884	67.963	0.018	0.018	0.000	0.000	0.000	0.000
254	X	254	SER	0	0.042	0.014	66.949	0.001	0.001	0.000	0.000	0.000	0.000
255	X	255	LEU	0	-0.019	-0.016	65.596	0.001	0.001	0.000	0.000	0.000	0.000
256	X	256	LYS	1	0.840	0.899	63.862	-0.018	-0.018	0.000	0.000	0.000	0.000
257	X	257	LYS	1	0.763	0.867	62.431	-0.018	-0.018	0.000	0.000	0.000	0.000
258	X	258	GLU	-1	-0.724	-0.799	60.934	0.022	0.022	0.000	0.000	0.000	0.000
259	X	259	GLY	0	0.032	0.020	60.431	0.001	0.001	0.000	0.000	0.000	0.000
260	X	260	LYS	1	0.818	0.876	56.876	-0.022	-0.022	0.000	0.000	0.000	0.000
261	X	261	GLU	-1	-0.963	-0.959	56.133	0.026	0.026	0.000	0.000	0.000	0.000
262	X	262	ILE	0	0.034	0.007	54.989	0.001	0.001	0.000	0.000	0.000	0.000
263	X	263	TYR	0	0.000	-0.016	55.091	0.001	0.001	0.000	0.000	0.000	0.000
264	X	264	ASP	-1	-0.897	-0.961	52.983	0.026	0.026	0.000	0.000	0.000	0.000
265	X	265	VAL	0	-0.064	-0.023	49.556	0.001	0.001	0.000	0.000	0.000	0.000
266	X	266	GLU	-1	-0.914	-0.960	49.936	0.030	0.030	0.000	0.000	0.000	0.000
267	X	267	MET	0	-0.048	0.009	50.895	0.000	0.000	0.000	0.000	0.000	0.000
268	X	268	LYS	1	0.828	0.894	45.543	-0.032	-0.032	0.000	0.000	0.000	0.000
269	X	269	GLU	-1	-0.754	-0.864	44.160	0.042	0.042	0.000	0.000	0.000	0.000
270	X	270	SER	0	0.070	0.053	46.109	0.001	0.001	0.000	0.000	0.000	0.000
271	X	271	MET	0	-0.062	-0.026	47.026	0.000	0.000	0.000	0.000	0.000	0.000
272	X	272	ARG	1	0.788	0.858	41.600	-0.038	-0.038	0.000	0.000	0.000	0.000
273	X	273	GLU	-1	-0.928	-0.955	42.728	0.041	0.041	0.000	0.000	0.000	0.000
274	X	274	GLN	0	0.071	0.030	42.934	0.000	0.000	0.000	0.000	0.000	0.000
275	X	275	LEU	0	-0.060	-0.036	40.447	0.000	0.000	0.000	0.000	0.000	0.000
276	X	276	LEU	0	-0.008	-0.005	36.315	0.001	0.001	0.000	0.000	0.000	0.000
277	X	277	GLU	-1	-0.950	-0.977	39.302	0.039	0.039	0.000	0.000	0.000	0.000
278	X	278	LYS	1	0.945	0.972	41.254	-0.029	-0.029	0.000	0.000	0.000	0.000
279	X	279	LEU	0	-0.038	0.002	35.582	-0.001	-0.001	0.000	0.000	0.000	0.000
280	X	280	PRO	0	-0.028	-0.028	36.104	-0.001	-0.001	0.000	0.000	0.000	0.000
281	X	281	GLU	-1	-0.931	-0.957	37.344	0.031	0.031	0.000	0.000	0.000	0.000
282	X	282	ILE	0	-0.068	-0.033	37.148	-0.002	-0.002	0.000	0.000	0.000	0.000
283	X	283	VAL	0	-0.050	-0.018	32.707	0.000	0.000	0.000	0.000	0.000	0.000
284	X	284	GLU	-1	-0.874	-0.923	32.519	0.032	0.032	0.000	0.000	0.000	0.000
285	X	285	ILE	0	0.000	-0.014	27.675	0.000	0.000	0.000	0.000	0.000	0.000
286	X	286	GLU	-1	-0.871	-0.914	25.442	0.043	0.043	0.000	0.000	0.000	0.000
287	X	287	ILE	0	-0.014	-0.025	24.152	0.008	0.008	0.000	0.000	0.000	0.000
288	X	288	SER	0	0.000	-0.005	22.381	-0.007	-0.007	0.000	0.000	0.000	0.000
289	X	289	ASP	-1	-0.783	-0.895	24.523	0.076	0.076	0.000	0.000	0.000	0.000
290	X	290	ARG	1	0.940	0.958	22.713	-0.137	-0.137	0.000	0.000	0.000	0.000
291	X	291	THR	0	0.045	0.004	21.515	0.002	0.002	0.000	0.000	0.000	0.000
292	X	292	LEU	0	-0.012	0.010	23.787	0.003	0.003	0.000	0.000	0.000	0.000
293	X	293	GLU	-1	-0.805	-0.885	27.451	0.106	0.106	0.000	0.000	0.000	0.000
294	X	294	ILE	0	-0.042	-0.022	21.694	0.000	0.000	0.000	0.000	0.000	0.000
295	X	295	LEU	0	0.056	0.035	24.562	-0.003	-0.003	0.000	0.000	0.000	0.000
296	X	296	VAL	0	0.035	0.028	27.134	-0.006	-0.006	0.000	0.000	0.000	0.000
297	X	297	ASN	0	-0.010	-0.001	27.397	-0.012	-0.012	0.000	0.000	0.000	0.000
298	X	298	GLU	-1	-0.941	-0.953	24.743	0.141	0.141	0.000	0.000	0.000	0.000
299	X	299	ALA	0	-0.004	-0.002	27.847	-0.001	-0.001	0.000	0.000	0.000	0.000
300	X	300	ILE	0	0.044	0.012	31.310	-0.003	-0.003	0.000	0.000	0.000	0.000
301	X	301	ASN	0	-0.012	-0.007	29.795	-0.010	-0.010	0.000	0.000	0.000	0.000
302	X	302	ARG	1	0.805	0.878	27.621	-0.124	-0.124	0.000	0.000	0.000	0.000
303	X	303	LEU	0	0.060	0.037	32.584	-0.003	-0.003	0.000	0.000	0.000	0.000
304	X	304	LYS	1	0.890	0.936	33.815	-0.086	-0.086	0.000	0.000	0.000	0.000
305	X	305	ARG	1	0.887	0.961	28.008	-0.125	-0.125	0.000	0.000	0.000	0.000
306	X	306	GLU	-1	-0.868	-0.928	36.136	0.077	0.077	0.000	0.000	0.000	0.000
307	X	307	GLY	0	-0.012	0.003	39.369	-0.004	-0.004	0.000	0.000	0.000	0.000
308	X	308	ARG	1	0.901	0.935	39.001	-0.067	-0.067	0.000	0.000	0.000	0.000
309	X	309	TYR	0	-0.014	-0.007	37.997	-0.001	-0.001	0.000	0.000	0.000	0.000
310	X	310	GLU	-1	-0.904	-0.943	40.472	0.049	0.049	0.000	0.000	0.000	0.000
311	X	311	GLN	0	-0.005	-0.006	43.651	-0.001	-0.001	0.000	0.000	0.000	0.000
312	X	312	ILE	0	0.002	0.003	40.716	-0.001	-0.001	0.000	0.000	0.000	0.000
313	X	313	VAL	0	0.018	0.008	41.644	-0.002	-0.002	0.000	0.000	0.000	0.000
314	X	314	SER	0	-0.035	-0.016	43.460	-0.003	-0.003	0.000	0.000	0.000	0.000
315	X	315	SER	0	-0.115	-0.062	46.255	-0.002	-0.002	0.000	0.000	0.000	0.000
316	X	316	TYR	0	-0.068	-0.042	43.263	0.000	0.000	0.000	0.000	0.000	0.000
317	X	317	GLU	-1	-0.967	-0.981	46.896	0.031	0.031	0.000	0.000	0.000	0.000
318	X	318	SER	0	0.010	-0.010	44.009	0.000	0.000	0.000	0.000	0.000	0.000
319	X	319	GLU	-1	-0.879	-0.949	39.481	0.055	0.055	0.000	0.000	0.000	0.000
320	X	320	GLU	-1	-0.949	-0.982	38.985	0.044	0.044	0.000	0.000	0.000	0.000
321	X	321	LYS	1	0.844	0.905	39.722	-0.038	-0.038	0.000	0.000	0.000	0.000
322	X	322	PHE	0	0.037	0.036	38.265	0.002	0.002	0.000	0.000	0.000	0.000
323	X	323	ARG	1	0.843	0.911	30.663	-0.078	-0.078	0.000	0.000	0.000	0.000
324	X	324	GLU	-1	-0.881	-0.928	36.146	0.045	0.045	0.000	0.000	0.000	0.000
325	X	325	GLU	-1	-0.838	-0.897	37.885	0.045	0.045	0.000	0.000	0.000	0.000
326	X	326	LEU	0	-0.112	-0.080	34.566	0.002	0.002	0.000	0.000	0.000	0.000
327	X	327	LYS	1	0.850	0.912	31.020	-0.064	-0.064	0.000	0.000	0.000	0.000
328	X	328	GLU	-1	-0.919	-0.949	33.663	0.050	0.050	0.000	0.000	0.000	0.000
329	X	329	ARG	1	0.983	0.993	35.437	-0.058	-0.058	0.000	0.000	0.000	0.000
330	X	330	ILE	0	-0.013	-0.010	29.906	0.002	0.002	0.000	0.000	0.000	0.000
331	X	331	LEU	0	-0.038	-0.009	30.373	0.003	0.003	0.000	0.000	0.000	0.000
332	X	332	ASP	-1	-0.763	-0.899	31.926	0.050	0.050	0.000	0.000	0.000	0.000
333	X	333	ASP	-1	-0.864	-0.918	32.814	0.063	0.063	0.000	0.000	0.000	0.000
334	X	334	ILE	0	-0.023	-0.018	26.874	0.001	0.001	0.000	0.000	0.000	0.000
335	X	335	LYS	1	0.825	0.933	29.683	-0.050	-0.050	0.000	0.000	0.000	0.000
336	X	336	ARG	1	0.831	0.907	31.332	-0.054	-0.054	0.000	0.000	0.000	0.000
337	X	337	ASP	-1	-0.759	-0.886	29.367	0.073	0.073	0.000	0.000	0.000	0.000
338	X	338	ARG	1	0.826	0.885	23.345	-0.081	-0.081	0.000	0.000	0.000	0.000
339	X	339	VAL	0	-0.019	-0.032	28.591	-0.002	-0.002	0.000	0.000	0.000	0.000
340	X	340	ILE	0	-0.075	-0.033	31.487	-0.003	-0.003	0.000	0.000	0.000	0.000
341	X	341	GLU	-1	-0.824	-0.914	24.581	0.091	0.091	0.000	0.000	0.000	0.000
342	X	342	VAL	0	-0.007	-0.004	26.451	-0.002	-0.002	0.000	0.000	0.000	0.000
343	X	343	LEU	0	-0.010	0.009	28.432	-0.003	-0.003	0.000	0.000	0.000	0.000
344	X	344	ALA	0	-0.010	-0.005	29.727	-0.003	-0.003	0.000	0.000	0.000	0.000
345	X	345	GLN	0	-0.015	0.000	24.567	0.002	0.002	0.000	0.000	0.000	0.000
346	X	346	GLU	-1	-0.972	-0.981	28.643	0.034	0.034	0.000	0.000	0.000	0.000
347	X	347	LYS	1	0.885	0.945	30.629	-0.035	-0.035	0.000	0.000	0.000	0.000
348	X	348	GLY	0	-0.054	-0.024	30.623	-0.001	-0.001	0.000	0.000	0.000	0.000
349	X	349	ILE	0	-0.077	-0.028	31.707	0.000	0.000	0.000	0.000	0.000	0.000
350	X	350	SER	0	0.013	-0.013	29.623	0.005	0.005	0.000	0.000	0.000	0.000
351	X	351	VAL	0	0.002	0.021	31.571	-0.003	-0.003	0.000	0.000	0.000	0.000
352	X	352	ASN	0	-0.035	-0.036	31.846	0.004	0.004	0.000	0.000	0.000	0.000
353	X	353	ASP	-1	-0.813	-0.916	31.819	0.067	0.067	0.000	0.000	0.000	0.000
354	X	354	GLU	-1	-0.885	-0.941	33.881	0.042	0.042	0.000	0.000	0.000	0.000
355	X	355	GLU	-1	-0.856	-0.921	36.738	0.044	0.044	0.000	0.000	0.000	0.000
356	X	356	LEU	0	-0.028	-0.003	31.965	0.000	0.000	0.000	0.000	0.000	0.000
357	X	357	GLU	-1	-0.901	-0.949	36.096	0.050	0.050	0.000	0.000	0.000	0.000
358	X	358	LYS	1	0.914	0.950	38.759	-0.043	-0.043	0.000	0.000	0.000	0.000
359	X	359	GLU	-1	-0.806	-0.874	38.894	0.046	0.046	0.000	0.000	0.000	0.000
360	X	360	ALA	0	0.003	0.004	38.349	0.000	0.000	0.000	0.000	0.000	0.000
361	X	361	GLU	-1	-0.958	-0.987	40.294	0.041	0.041	0.000	0.000	0.000	0.000
362	X	362	GLU	-1	-0.881	-0.944	43.433	0.037	0.037	0.000	0.000	0.000	0.000
363	X	363	LEU	0	-0.018	-0.007	39.927	-0.001	-0.001	0.000	0.000	0.000	0.000
364	X	364	ALA	0	-0.038	-0.015	43.990	0.001	0.001	0.000	0.000	0.000	0.000
365	X	365	PRO	0	0.000	0.007	45.544	0.000	0.000	0.000	0.000	0.000	0.000
366	X	366	PHE	0	0.022	0.012	46.125	0.000	0.000	0.000	0.000	0.000	0.000
367	X	367	TRP	0	-0.040	-0.025	38.846	0.000	0.000	0.000	0.000	0.000	0.000
368	X	368	GLY	0	0.009	0.028	45.812	0.000	0.000	0.000	0.000	0.000	0.000
369	X	369	ILE	0	-0.128	-0.064	42.817	0.000	0.000	0.000	0.000	0.000	0.000
370	X	370	SER	0	0.016	0.002	47.184	-0.001	-0.001	0.000	0.000	0.000	0.000
371	X	371	PRO	0	0.101	0.027	45.474	0.002	0.002	0.000	0.000	0.000	0.000
372	X	372	ASP	-1	-0.869	-0.930	43.694	0.044	0.044	0.000	0.000	0.000	0.000
373	X	373	ARG	1	0.917	0.967	42.221	-0.049	-0.049	0.000	0.000	0.000	0.000
374	X	374	ALA	0	0.080	0.049	40.454	0.003	0.003	0.000	0.000	0.000	0.000
375	X	375	LYS	1	0.855	0.924	38.653	-0.042	-0.042	0.000	0.000	0.000	0.000
376	X	376	SER	0	-0.107	-0.070	37.632	0.002	0.002	0.000	0.000	0.000	0.000
377	X	377	LEU	0	-0.044	-0.025	35.671	0.004	0.004	0.000	0.000	0.000	0.000
378	X	378	VAL	0	0.006	0.006	33.965	0.005	0.005	0.000	0.000	0.000	0.000
379	X	379	LYS	1	0.960	0.980	32.710	-0.059	-0.059	0.000	0.000	0.000	0.000
380	X	380	ALA	0	-0.055	-0.016	31.691	0.004	0.004	0.000	0.000	0.000	0.000
381	X	381	ARG	1	0.785	0.879	30.906	-0.085	-0.085	0.000	0.000	0.000	0.000
382	X	382	GLN	0	-0.006	-0.020	23.355	-0.002	-0.002	0.000	0.000	0.000	0.000
383	X	383	ASP	-1	-0.834	-0.899	27.017	0.111	0.111	0.000	0.000	0.000	0.000
384	X	384	LEU	0	0.083	0.042	29.237	-0.001	-0.001	0.000	0.000	0.000	0.000
385	X	385	ARG	1	0.844	0.924	28.096	-0.086	-0.086	0.000	0.000	0.000	0.000
386	X	386	GLU	-1	-0.822	-0.923	26.009	0.090	0.090	0.000	0.000	0.000	0.000
387	X	387	GLU	-1	-0.929	-0.950	29.305	0.079	0.079	0.000	0.000	0.000	0.000
388	X	388	LEU	0	-0.001	-0.001	31.694	-0.004	-0.004	0.000	0.000	0.000	0.000
389	X	389	ARG	1	0.835	0.902	28.253	-0.082	-0.082	0.000	0.000	0.000	0.000
390	X	390	TRP	0	-0.034	-0.013	29.231	-0.005	-0.005	0.000	0.000	0.000	0.000
391	X	391	ALA	0	0.038	0.034	31.382	-0.004	-0.004	0.000	0.000	0.000	0.000
392	X	392	ILE	0	0.025	0.011	34.896	-0.003	-0.003	0.000	0.000	0.000	0.000
393	X	393	LEU	0	-0.004	-0.007	30.128	-0.003	-0.003	0.000	0.000	0.000	0.000
394	X	394	LYS	1	0.889	0.934	32.701	-0.071	-0.071	0.000	0.000	0.000	0.000
395	X	395	ARG	1	0.752	0.875	35.124	-0.048	-0.048	0.000	0.000	0.000	0.000
396	X	396	LYS	1	0.798	0.869	36.302	-0.049	-0.049	0.000	0.000	0.000	0.000
397	X	397	VAL	0	-0.027	-0.005	33.207	-0.003	-0.003	0.000	0.000	0.000	0.000
398	X	398	LEU	0	0.008	0.005	36.643	-0.002	-0.002	0.000	0.000	0.000	0.000
399	X	399	ASP	-1	-0.741	-0.855	39.275	0.033	0.033	0.000	0.000	0.000	0.000
400	X	400	LEU	0	-0.043	-0.020	37.572	-0.002	-0.002	0.000	0.000	0.000	0.000
401	X	401	LEU	0	0.048	0.034	36.558	-0.002	-0.002	0.000	0.000	0.000	0.000
402	X	402	LEU	0	-0.013	-0.018	40.763	-0.002	-0.002	0.000	0.000	0.000	0.000
403	X	403	GLN	0	-0.111	-0.054	43.675	-0.001	-0.001	0.000	0.000	0.000	0.000
404	X	404	GLU	-1	-0.962	-0.996	40.687	0.028	0.028	0.000	0.000	0.000	0.000
405	X	405	VAL	0	-0.028	0.006	43.722	-0.001	-0.001	0.000	0.000	0.000	0.000
406	X	406	LYS	1	0.927	0.976	46.102	-0.020	-0.020	0.000	0.000	0.000	0.000
407	X	407	VAL	0	0.019	0.010	49.540	0.001	0.001	0.000	0.000	0.000	0.000
408	X	408	LYS	1	0.836	0.915	51.408	-0.023	-0.023	0.000	0.000	0.000	0.000
409	X	409	VAL	0	-0.021	-0.018	54.248	0.001	0.001	0.000	0.000	0.000	0.000
410	X	410	VAL	0	-0.018	-0.006	56.694	-0.001	-0.001	0.000	0.000	0.000	0.000
411	X	411	GLU	-1	-0.868	-0.921	59.323	0.017	0.017	0.000	0.000	0.000	0.000
412	X	412	PRO	0	-0.016	-0.014	62.203	0.000	0.000	0.000	0.000	0.000	0.000
413	X	413	LYS	1	0.973	0.998	63.023	-0.020	-0.020	0.000	0.000	0.000	0.000
414	X	414	GLY	0	0.004	0.005	63.969	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)