FMO DATABASE

FMODB ID: 72K3K

Calculation Name: 3X0U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3X0U

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-22

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	425
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7914357.535638
FMO2-HF: Nuclear repulsion	7744746.947476
FMO2-HF: Total energy	-169610.588162
FMO2-MP2: Total energy	-170111.237068

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:12:LEU)

Summations of interaction energy for fragment #1(A:12:LEU)

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.
-24.073	-13.253	4.473	-5.701	-9.593	-0.044

Interaction energy analysis for fragmet #1(A:12:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.002

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	14	GLU	-1	-0.933	-0.968	2.242	-9.239	-4.342	1.934	-2.514	-4.318	-0.016
4	A	15	PHE	0	-0.081	-0.048	4.527	0.132	0.212	-0.001	-0.010	-0.069	0.000
5	A	16	ASN	0	0.053	0.022	5.803	0.313	0.313	0.000	0.000	0.000	0.000
6	A	17	PRO	0	-0.046	-0.024	7.702	0.212	0.212	0.000	0.000	0.000	0.000
7	A	18	ASN	0	0.031	-0.004	9.224	0.275	0.275	0.000	0.000	0.000	0.000
8	A	19	ASN	0	-0.023	-0.037	6.809	0.258	0.258	0.000	0.000	0.000	0.000
9	A	20	ALA	0	-0.064	-0.022	11.257	0.144	0.144	0.000	0.000	0.000	0.000
10	A	21	ARG	1	0.766	0.886	14.793	0.472	0.472	0.000	0.000	0.000	0.000
11	A	22	LYS	1	0.799	0.893	8.146	0.800	0.800	0.000	0.000	0.000	0.000
12	A	23	SER	0	-0.069	-0.045	14.282	0.083	0.083	0.000	0.000	0.000	0.000
13	A	24	TYR	0	-0.054	-0.082	10.463	-0.068	-0.068	0.000	0.000	0.000	0.000
14	A	25	LEU	0	-0.049	-0.003	17.250	0.022	0.022	0.000	0.000	0.000	0.000
15	A	26	PHE	0	0.045	0.017	20.932	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	27	ASP	-1	-0.820	-0.902	23.594	-0.191	-0.191	0.000	0.000	0.000	0.000
17	A	28	ASN	0	-0.103	-0.067	26.375	0.002	0.002	0.000	0.000	0.000	0.000
18	A	29	TYR	0	-0.061	-0.032	29.800	0.016	0.016	0.000	0.000	0.000	0.000
19	A	30	GLU	-1	-0.731	-0.842	23.874	-0.272	-0.272	0.000	0.000	0.000	0.000
20	A	31	VAL	0	0.005	-0.009	26.461	0.017	0.017	0.000	0.000	0.000	0.000
21	A	32	ASP	-1	-0.819	-0.932	26.801	-0.246	-0.246	0.000	0.000	0.000	0.000
22	A	33	PRO	0	0.074	0.049	27.351	0.011	0.011	0.000	0.000	0.000	0.000
23	A	34	ASN	0	-0.025	-0.018	26.006	0.014	0.014	0.000	0.000	0.000	0.000
24	A	35	TYR	0	-0.028	0.000	29.631	0.013	0.013	0.000	0.000	0.000	0.000
25	A	36	ALA	0	0.022	0.021	32.336	0.009	0.009	0.000	0.000	0.000	0.000
26	A	37	PHE	0	0.052	0.008	29.874	0.006	0.006	0.000	0.000	0.000	0.000
27	A	38	LYS	1	0.766	0.846	26.634	0.230	0.230	0.000	0.000	0.000	0.000
28	A	39	ALA	0	0.014	0.020	32.652	0.007	0.007	0.000	0.000	0.000	0.000
29	A	40	MET	0	-0.023	-0.014	36.225	0.007	0.007	0.000	0.000	0.000	0.000
30	A	41	VAL	0	0.011	-0.004	33.785	0.006	0.006	0.000	0.000	0.000	0.000
31	A	42	SER	0	-0.037	-0.024	34.242	0.004	0.004	0.000	0.000	0.000	0.000
32	A	43	PHE	0	-0.023	-0.009	36.508	0.008	0.008	0.000	0.000	0.000	0.000
33	A	44	GLY	0	0.045	0.049	39.274	0.007	0.007	0.000	0.000	0.000	0.000
34	A	45	LEU	0	-0.004	-0.025	37.247	0.003	0.003	0.000	0.000	0.000	0.000
35	A	46	SER	0	-0.075	-0.060	41.249	0.004	0.004	0.000	0.000	0.000	0.000
36	A	47	ASN	0	-0.080	-0.042	43.622	0.008	0.008	0.000	0.000	0.000	0.000
37	A	48	ILE	0	-0.021	0.002	40.458	0.003	0.003	0.000	0.000	0.000	0.000
38	A	49	PRO	0	-0.018	-0.020	45.075	0.001	0.001	0.000	0.000	0.000	0.000
39	A	50	TYR	0	-0.068	-0.048	47.203	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	51	ALA	0	0.028	0.046	44.081	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	52	GLY	0	0.032	0.013	44.762	0.005	0.005	0.000	0.000	0.000	0.000
42	A	53	GLY	0	0.033	0.021	44.367	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	54	PHE	0	0.020	-0.011	39.306	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	55	LEU	0	0.049	0.024	38.289	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	56	SER	0	0.032	0.023	38.878	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	57	THR	0	-0.068	-0.038	39.768	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	58	LEU	0	0.030	0.007	34.244	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	59	TRP	0	-0.029	-0.001	35.533	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	60	ASN	0	-0.006	-0.020	36.366	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	61	ILE	0	-0.031	0.003	33.533	0.002	0.002	0.000	0.000	0.000	0.000
51	A	62	PHE	0	0.014	-0.010	28.809	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	63	TRP	0	-0.005	-0.020	30.549	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	64	PRO	0	0.005	0.031	34.142	0.010	0.010	0.000	0.000	0.000	0.000
54	A	65	ASN	0	-0.039	-0.036	37.118	0.004	0.004	0.000	0.000	0.000	0.000
55	A	66	THR	0	0.047	0.016	40.306	0.003	0.003	0.000	0.000	0.000	0.000
56	A	67	PRO	0	-0.016	0.000	43.998	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	68	ASN	0	-0.068	-0.053	46.347	0.006	0.006	0.000	0.000	0.000	0.000
58	A	69	GLU	-1	-0.961	-0.999	46.137	-0.091	-0.091	0.000	0.000	0.000	0.000
59	A	70	PRO	0	-0.056	-0.003	41.561	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	71	ASP	-1	-0.885	-0.931	38.240	-0.139	-0.139	0.000	0.000	0.000	0.000
61	A	72	ILE	0	-0.085	-0.048	35.360	0.001	0.001	0.000	0.000	0.000	0.000
62	A	73	GLH	0	-0.098	-0.071	30.134	0.000	0.000	0.000	0.000	0.000	0.000
63	A	74	ASN	0	0.016	0.007	28.866	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	75	ILE	0	0.012	0.010	27.176	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	76	TRP	0	0.000	-0.029	23.544	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	77	GLU	-1	-0.874	-0.936	25.033	-0.239	-0.239	0.000	0.000	0.000	0.000
67	A	78	GLN	0	-0.018	-0.022	26.922	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	79	LEU	0	-0.020	-0.005	23.115	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	80	ARG	1	0.831	0.897	22.431	0.260	0.260	0.000	0.000	0.000	0.000
70	A	81	ASP	-1	-0.795	-0.849	23.341	-0.255	-0.255	0.000	0.000	0.000	0.000
71	A	82	ARG	1	0.742	0.852	22.680	0.277	0.277	0.000	0.000	0.000	0.000
72	A	83	ILE	0	0.007	-0.011	17.856	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	84	GLN	0	-0.021	-0.017	19.289	-0.042	-0.042	0.000	0.000	0.000	0.000
74	A	85	ASP	-1	-0.869	-0.920	21.034	-0.276	-0.276	0.000	0.000	0.000	0.000
75	A	86	LEU	0	-0.070	-0.025	16.518	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	87	VAL	0	-0.031	-0.021	14.001	-0.099	-0.099	0.000	0.000	0.000	0.000
77	A	88	ASP	-1	-0.864	-0.938	15.261	-0.578	-0.578	0.000	0.000	0.000	0.000
78	A	89	GLU	-1	-0.785	-0.914	18.047	-0.357	-0.357	0.000	0.000	0.000	0.000
79	A	90	SER	0	-0.042	-0.004	17.859	0.017	0.017	0.000	0.000	0.000	0.000
80	A	91	ILE	0	-0.012	0.001	13.173	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	92	ILE	0	0.006	0.012	17.071	0.014	0.014	0.000	0.000	0.000	0.000
82	A	93	ASP	-1	-0.923	-0.962	20.477	-0.318	-0.318	0.000	0.000	0.000	0.000
83	A	94	ALA	0	-0.060	-0.030	17.867	0.021	0.021	0.000	0.000	0.000	0.000
84	A	95	ILE	0	0.015	0.007	17.456	0.019	0.019	0.000	0.000	0.000	0.000
85	A	96	ASN	0	0.034	0.015	20.691	0.030	0.030	0.000	0.000	0.000	0.000
86	A	97	GLY	0	0.018	0.017	23.467	0.023	0.023	0.000	0.000	0.000	0.000
87	A	98	ILE	0	-0.027	0.010	18.997	0.024	0.024	0.000	0.000	0.000	0.000
88	A	99	LEU	0	-0.027	-0.019	23.581	0.022	0.022	0.000	0.000	0.000	0.000
89	A	100	ASP	-1	-0.833	-0.915	26.229	-0.216	-0.216	0.000	0.000	0.000	0.000
90	A	101	SER	0	-0.077	-0.046	25.990	0.014	0.014	0.000	0.000	0.000	0.000
91	A	102	LYS	1	0.940	0.969	23.062	0.364	0.364	0.000	0.000	0.000	0.000
92	A	103	ILE	0	-0.004	0.021	24.734	0.016	0.016	0.000	0.000	0.000	0.000
93	A	104	LYS	1	0.804	0.904	28.239	0.232	0.232	0.000	0.000	0.000	0.000
94	A	105	GLU	-1	-0.908	-0.966	28.983	-0.230	-0.230	0.000	0.000	0.000	0.000
95	A	106	THR	0	-0.022	-0.034	29.247	0.012	0.012	0.000	0.000	0.000	0.000
96	A	107	ARG	1	0.841	0.903	31.932	0.187	0.187	0.000	0.000	0.000	0.000
97	A	108	ASP	-1	-0.800	-0.875	34.009	-0.161	-0.161	0.000	0.000	0.000	0.000
98	A	109	LYS	1	0.751	0.858	35.209	0.150	0.150	0.000	0.000	0.000	0.000
99	A	110	ILE	0	0.002	-0.009	33.106	0.008	0.008	0.000	0.000	0.000	0.000
100	A	111	GLN	0	-0.071	-0.023	37.254	0.003	0.003	0.000	0.000	0.000	0.000
101	A	112	ASP	-1	-0.782	-0.880	40.112	-0.125	-0.125	0.000	0.000	0.000	0.000
102	A	113	ILE	0	0.017	0.015	37.660	0.007	0.007	0.000	0.000	0.000	0.000
103	A	114	ASN	0	-0.038	-0.026	39.565	0.011	0.011	0.000	0.000	0.000	0.000
104	A	115	GLU	-1	-0.843	-0.900	42.985	-0.110	-0.110	0.000	0.000	0.000	0.000
105	A	116	THR	0	-0.026	-0.023	44.560	0.007	0.007	0.000	0.000	0.000	0.000
106	A	117	ILE	0	-0.047	-0.040	42.396	0.005	0.005	0.000	0.000	0.000	0.000
107	A	118	GLU	-1	-0.964	-0.966	46.530	-0.090	-0.090	0.000	0.000	0.000	0.000
108	A	119	ASN	0	-0.125	-0.073	48.951	0.008	0.008	0.000	0.000	0.000	0.000
109	A	120	PHE	0	-0.090	-0.047	49.230	0.005	0.005	0.000	0.000	0.000	0.000
110	A	121	GLY	0	0.004	0.024	49.468	0.002	0.002	0.000	0.000	0.000	0.000
111	A	122	TYR	0	-0.006	-0.027	43.281	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	123	ALA	0	-0.009	-0.002	45.772	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	124	ALA	0	-0.042	-0.014	47.493	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	125	ALA	0	0.044	0.023	43.380	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	126	LYS	1	0.842	0.941	42.482	0.095	0.095	0.000	0.000	0.000	0.000
116	A	127	ASP	-1	-0.910	-0.962	41.278	-0.114	-0.114	0.000	0.000	0.000	0.000
117	A	128	ASP	-1	-0.804	-0.891	40.126	-0.134	-0.134	0.000	0.000	0.000	0.000
118	A	129	TYR	0	-0.017	-0.025	36.003	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	130	ILE	0	-0.038	-0.025	36.657	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	131	GLY	0	-0.004	0.016	35.684	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	132	LEU	0	0.029	0.011	33.242	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	133	VAL	0	0.003	-0.012	32.092	-0.015	-0.015	0.000	0.000	0.000	0.000
123	A	134	THR	0	-0.109	-0.090	30.866	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	135	HIS	0	-0.062	-0.018	30.677	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	136	TYR	0	-0.010	0.010	29.322	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	137	LEU	0	-0.009	-0.001	27.895	-0.017	-0.017	0.000	0.000	0.000	0.000
127	A	138	ILE	0	-0.012	-0.009	26.433	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	139	GLY	0	0.021	0.017	22.592	0.003	0.003	0.000	0.000	0.000	0.000
129	A	140	LEU	0	-0.055	-0.015	22.060	-0.031	-0.031	0.000	0.000	0.000	0.000
130	A	141	GLU	-1	-0.788	-0.895	19.635	-0.384	-0.384	0.000	0.000	0.000	0.000
131	A	142	GLU	-1	-0.841	-0.908	16.780	-0.605	-0.605	0.000	0.000	0.000	0.000
132	A	143	ASN	0	-0.106	-0.050	16.696	-0.048	-0.048	0.000	0.000	0.000	0.000
133	A	144	PHE	0	0.004	-0.003	16.509	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	145	LYS	1	0.874	0.923	13.814	0.579	0.579	0.000	0.000	0.000	0.000
135	A	146	ARG	1	0.844	0.902	4.660	2.709	2.771	-0.001	-0.002	-0.059	0.000
136	A	147	GLU	-1	-0.937	-0.961	6.661	-1.011	-1.011	0.000	0.000	0.000	0.000
137	A	148	LEU	0	-0.054	-0.019	7.139	-0.244	-0.244	0.000	0.000	0.000	0.000
138	A	149	ASP	-1	-0.823	-0.910	2.449	-5.468	-4.515	0.648	-0.542	-1.059	-0.002
139	A	150	GLY	0	-0.016	-0.013	2.711	-4.616	-1.827	1.115	-1.706	-2.198	-0.019
140	A	151	ASP	-1	-0.870	-0.911	2.380	-5.391	-3.545	0.775	-0.899	-1.722	-0.007
141	A	152	GLU	-1	-0.786	-0.898	3.981	-1.382	-1.189	0.003	-0.028	-0.168	0.000
142	A	153	TRP	0	0.007	0.016	6.832	0.456	0.456	0.000	0.000	0.000	0.000
143	A	154	LEU	0	0.004	0.001	8.700	0.227	0.227	0.000	0.000	0.000	0.000
144	A	155	GLY	0	0.042	0.012	9.502	0.178	0.178	0.000	0.000	0.000	0.000
145	A	156	TYR	0	0.048	0.016	11.118	0.178	0.178	0.000	0.000	0.000	0.000
146	A	157	ALA	0	0.011	0.013	12.975	0.130	0.130	0.000	0.000	0.000	0.000
147	A	158	ILE	0	0.003	-0.005	13.363	0.104	0.104	0.000	0.000	0.000	0.000
148	A	159	LEU	0	0.003	0.024	15.550	0.062	0.062	0.000	0.000	0.000	0.000
149	A	160	PRO	0	0.033	0.013	17.027	0.050	0.050	0.000	0.000	0.000	0.000
150	A	161	LEU	0	-0.015	0.025	19.123	0.044	0.044	0.000	0.000	0.000	0.000
151	A	162	LEU	0	-0.010	0.027	16.228	0.041	0.041	0.000	0.000	0.000	0.000
152	A	163	ALA	0	0.024	0.014	19.701	0.036	0.036	0.000	0.000	0.000	0.000
153	A	164	THR	0	0.027	-0.006	22.121	0.042	0.042	0.000	0.000	0.000	0.000
154	A	165	THR	0	-0.040	-0.026	22.364	0.031	0.031	0.000	0.000	0.000	0.000
155	A	166	VAL	0	0.049	0.021	21.237	0.023	0.023	0.000	0.000	0.000	0.000
156	A	167	SER	0	-0.003	0.012	24.407	0.021	0.021	0.000	0.000	0.000	0.000
157	A	168	LEU	0	-0.005	0.037	27.395	0.022	0.022	0.000	0.000	0.000	0.000
158	A	169	GLN	0	-0.053	-0.056	23.712	0.004	0.004	0.000	0.000	0.000	0.000
159	A	170	ILE	0	-0.001	-0.003	25.769	0.019	0.019	0.000	0.000	0.000	0.000
160	A	171	THR	0	-0.005	-0.026	29.446	0.018	0.018	0.000	0.000	0.000	0.000
161	A	172	TYR	0	0.031	-0.001	32.048	0.013	0.013	0.000	0.000	0.000	0.000
162	A	173	MET	0	-0.034	0.001	28.105	0.012	0.012	0.000	0.000	0.000	0.000
163	A	174	ALA	0	0.033	0.013	33.369	0.010	0.010	0.000	0.000	0.000	0.000
164	A	175	CYS	0	-0.033	-0.012	35.214	0.011	0.011	0.000	0.000	0.000	0.000
165	A	176	GLY	0	-0.020	-0.004	37.326	0.008	0.008	0.000	0.000	0.000	0.000
166	A	177	LEU	0	-0.084	-0.057	35.841	0.006	0.006	0.000	0.000	0.000	0.000
167	A	178	ASP	-1	-0.752	-0.885	39.196	-0.115	-0.115	0.000	0.000	0.000	0.000
168	A	179	TYR	0	0.012	0.036	41.837	0.003	0.003	0.000	0.000	0.000	0.000
169	A	180	LYS	1	0.837	0.931	42.555	0.090	0.090	0.000	0.000	0.000	0.000
170	A	181	ASP	-1	-0.867	-0.939	43.972	-0.082	-0.082	0.000	0.000	0.000	0.000
171	A	182	GLU	-1	-0.869	-0.939	46.917	-0.089	-0.089	0.000	0.000	0.000	0.000
172	A	183	PHE	0	0.013	-0.009	40.957	0.000	0.000	0.000	0.000	0.000	0.000
173	A	184	GLY	0	-0.012	0.008	45.562	0.000	0.000	0.000	0.000	0.000	0.000
174	A	185	PHE	0	-0.068	-0.027	40.073	0.000	0.000	0.000	0.000	0.000	0.000
175	A	186	THR	0	-0.048	-0.048	43.376	0.005	0.005	0.000	0.000	0.000	0.000
176	A	187	ASP	-1	-0.820	-0.926	42.683	-0.090	-0.090	0.000	0.000	0.000	0.000
177	A	188	SER	0	-0.029	-0.013	40.628	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	189	ASP	-1	-0.773	-0.873	38.845	-0.115	-0.115	0.000	0.000	0.000	0.000
179	A	190	VAL	0	0.081	0.056	37.841	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	191	HIS	0	-0.035	-0.029	36.843	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	192	LYS	1	0.763	0.876	34.364	0.111	0.111	0.000	0.000	0.000	0.000
182	A	193	LEU	0	0.040	0.039	33.013	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	194	THR	0	-0.001	-0.002	32.499	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	195	ARG	1	0.932	0.965	29.789	0.139	0.139	0.000	0.000	0.000	0.000
185	A	196	ASN	0	-0.032	-0.024	28.231	-0.021	-0.021	0.000	0.000	0.000	0.000
186	A	197	ILE	0	0.039	0.032	27.531	-0.017	-0.017	0.000	0.000	0.000	0.000
187	A	198	ASP	-1	-0.838	-0.943	27.887	-0.162	-0.162	0.000	0.000	0.000	0.000
188	A	199	LYS	1	0.832	0.884	20.998	0.304	0.304	0.000	0.000	0.000	0.000
189	A	200	LEU	0	0.031	0.025	22.384	-0.016	-0.016	0.000	0.000	0.000	0.000
190	A	201	TYR	0	0.019	0.007	22.891	-0.030	-0.030	0.000	0.000	0.000	0.000
191	A	202	ASP	-1	-0.784	-0.855	22.810	-0.217	-0.217	0.000	0.000	0.000	0.000
192	A	203	ASP	-1	-0.852	-0.891	18.986	-0.357	-0.357	0.000	0.000	0.000	0.000
193	A	204	VAL	0	0.017	0.005	18.037	-0.048	-0.048	0.000	0.000	0.000	0.000
194	A	205	SER	0	-0.020	-0.035	18.722	-0.025	-0.025	0.000	0.000	0.000	0.000
195	A	206	SER	0	-0.030	-0.013	17.287	0.008	0.008	0.000	0.000	0.000	0.000
196	A	207	TYR	0	0.023	0.011	11.664	-0.039	-0.039	0.000	0.000	0.000	0.000
197	A	208	ILE	0	0.007	-0.004	14.426	-0.059	-0.059	0.000	0.000	0.000	0.000
198	A	209	THR	0	-0.038	-0.036	16.422	0.008	0.008	0.000	0.000	0.000	0.000
199	A	210	GLU	-1	-0.970	-0.981	11.444	-0.600	-0.600	0.000	0.000	0.000	0.000
200	A	211	LEU	0	0.028	0.020	10.638	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	212	ALA	0	-0.001	-0.015	12.541	-0.019	-0.019	0.000	0.000	0.000	0.000
202	A	213	ALA	0	-0.011	0.001	13.811	0.050	0.050	0.000	0.000	0.000	0.000
203	A	214	TRP	0	-0.023	-0.002	5.404	0.276	0.276	0.000	0.000	0.000	0.000
204	A	215	ALA	0	0.031	0.012	10.404	0.069	0.069	0.000	0.000	0.000	0.000
205	A	216	ASP	-1	-0.813	-0.853	12.406	-0.053	-0.053	0.000	0.000	0.000	0.000
206	A	217	ASN	0	-0.072	-0.045	10.122	0.202	0.202	0.000	0.000	0.000	0.000
207	A	218	ASP	-1	-0.779	-0.837	7.863	-0.544	-0.544	0.000	0.000	0.000	0.000
208	A	219	SER	0	0.011	-0.013	9.866	0.129	0.129	0.000	0.000	0.000	0.000
209	A	220	TYR	0	-0.029	-0.012	13.351	0.048	0.048	0.000	0.000	0.000	0.000
210	A	221	ASN	0	-0.057	-0.038	9.051	0.124	0.124	0.000	0.000	0.000	0.000
211	A	222	ASN	0	-0.094	-0.049	8.751	0.063	0.063	0.000	0.000	0.000	0.000
212	A	223	ALA	0	-0.008	0.024	12.579	-0.039	-0.039	0.000	0.000	0.000	0.000
213	A	224	ASN	0	-0.005	-0.016	16.341	0.056	0.056	0.000	0.000	0.000	0.000
214	A	225	GLN	0	-0.018	-0.032	19.425	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	226	ASP	-1	-0.911	-0.950	22.921	0.045	0.045	0.000	0.000	0.000	0.000
216	A	227	ASN	0	0.024	0.009	18.149	0.014	0.014	0.000	0.000	0.000	0.000
217	A	228	VAL	0	0.007	0.012	17.900	-0.024	-0.024	0.000	0.000	0.000	0.000
218	A	229	TYR	0	0.020	0.008	19.990	-0.015	-0.015	0.000	0.000	0.000	0.000
219	A	230	ASP	-1	-0.794	-0.902	22.106	-0.103	-0.103	0.000	0.000	0.000	0.000
220	A	231	GLU	-1	-0.806	-0.883	16.298	-0.265	-0.265	0.000	0.000	0.000	0.000
221	A	232	VAL	0	0.021	0.016	16.460	-0.039	-0.039	0.000	0.000	0.000	0.000
222	A	233	MET	0	-0.016	-0.006	18.367	-0.024	-0.024	0.000	0.000	0.000	0.000
223	A	234	GLY	0	0.023	0.036	20.794	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	235	ALA	0	0.042	0.022	15.914	-0.030	-0.030	0.000	0.000	0.000	0.000
225	A	236	ARG	1	0.773	0.863	17.869	0.054	0.054	0.000	0.000	0.000	0.000
226	A	237	SER	0	-0.016	-0.022	20.292	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	238	TRP	0	-0.050	-0.023	16.991	0.031	0.031	0.000	0.000	0.000	0.000
228	A	239	CYS	0	-0.039	-0.015	17.204	-0.036	-0.036	0.000	0.000	0.000	0.000
229	A	240	THR	0	0.021	0.005	19.678	0.000	0.000	0.000	0.000	0.000	0.000
230	A	241	VAL	0	-0.031	-0.006	23.433	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	242	HIS	1	0.825	0.917	20.970	0.305	0.305	0.000	0.000	0.000	0.000
232	A	243	GLY	0	0.110	0.051	20.631	-0.040	-0.040	0.000	0.000	0.000	0.000
233	A	244	PHE	0	-0.005	-0.005	19.487	0.021	0.021	0.000	0.000	0.000	0.000
234	A	245	GLU	-1	-0.802	-0.895	23.857	-0.165	-0.165	0.000	0.000	0.000	0.000
235	A	246	HIS	0	-0.058	-0.021	24.400	0.016	0.016	0.000	0.000	0.000	0.000
236	A	247	MET	0	-0.007	0.019	21.803	0.004	0.004	0.000	0.000	0.000	0.000
237	A	248	LEU	0	0.009	0.005	25.627	0.015	0.015	0.000	0.000	0.000	0.000
238	A	249	ILE	0	0.003	0.008	28.937	0.014	0.014	0.000	0.000	0.000	0.000
239	A	250	TRP	0	-0.015	-0.025	21.823	0.007	0.007	0.000	0.000	0.000	0.000
240	A	251	GLN	0	-0.016	-0.004	28.286	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	252	LYS	1	0.863	0.914	29.736	0.127	0.127	0.000	0.000	0.000	0.000
242	A	253	ILE	0	0.011	0.013	31.571	0.008	0.008	0.000	0.000	0.000	0.000
243	A	254	LYS	1	0.731	0.872	27.030	0.187	0.187	0.000	0.000	0.000	0.000
244	A	255	GLU	-1	-0.869	-0.915	31.889	-0.114	-0.114	0.000	0.000	0.000	0.000
245	A	256	LEU	0	-0.047	-0.035	34.510	0.008	0.008	0.000	0.000	0.000	0.000
246	A	257	LYS	1	0.741	0.879	33.014	0.142	0.142	0.000	0.000	0.000	0.000
247	A	258	LYS	1	0.810	0.905	36.650	0.106	0.106	0.000	0.000	0.000	0.000
248	A	259	VAL	0	0.017	-0.018	34.728	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	260	ASP	-1	-0.852	-0.884	36.808	-0.102	-0.102	0.000	0.000	0.000	0.000
250	A	261	VAL	0	-0.046	-0.013	35.274	0.007	0.007	0.000	0.000	0.000	0.000
251	A	262	PHE	0	0.002	0.007	38.753	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	263	VAL	0	-0.038	-0.033	32.866	0.000	0.000	0.000	0.000	0.000	0.000
253	A	264	HIS	1	0.853	0.924	36.158	0.089	0.089	0.000	0.000	0.000	0.000
254	A	265	SER	0	0.009	0.005	31.381	0.000	0.000	0.000	0.000	0.000	0.000
255	A	266	ASN	0	0.025	-0.014	32.547	0.011	0.011	0.000	0.000	0.000	0.000
256	A	267	LEU	0	-0.004	0.019	26.490	0.008	0.008	0.000	0.000	0.000	0.000
257	A	268	ILE	0	-0.023	-0.020	28.252	0.008	0.008	0.000	0.000	0.000	0.000
258	A	269	SER	0	0.002	0.015	26.306	-0.015	-0.015	0.000	0.000	0.000	0.000
259	A	270	TYR	0	-0.028	-0.063	24.696	0.026	0.026	0.000	0.000	0.000	0.000
260	A	271	SER	0	-0.025	-0.015	26.577	-0.011	-0.011	0.000	0.000	0.000	0.000
261	A	272	PRO	0	0.031	0.033	25.510	0.006	0.006	0.000	0.000	0.000	0.000
262	A	273	ALA	0	-0.029	-0.016	26.701	0.008	0.008	0.000	0.000	0.000	0.000
263	A	274	VAL	0	-0.030	-0.015	28.796	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	275	GLY	0	-0.005	-0.014	31.863	0.005	0.005	0.000	0.000	0.000	0.000
265	A	276	PHE	0	-0.074	-0.028	31.559	0.000	0.000	0.000	0.000	0.000	0.000
266	A	277	PRO	0	0.049	0.014	27.097	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	278	SER	0	-0.050	-0.028	28.889	0.012	0.012	0.000	0.000	0.000	0.000
268	A	279	GLY	0	0.018	-0.003	27.980	0.001	0.001	0.000	0.000	0.000	0.000
269	A	280	ASN	0	-0.075	-0.058	28.017	0.008	0.008	0.000	0.000	0.000	0.000
270	A	281	PHE	0	0.016	0.011	27.250	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	282	ASN	0	0.040	-0.001	24.028	-0.017	-0.017	0.000	0.000	0.000	0.000
272	A	283	TYR	0	-0.049	0.003	23.705	0.013	0.013	0.000	0.000	0.000	0.000
273	A	284	ILE	0	-0.016	-0.019	24.868	0.001	0.001	0.000	0.000	0.000	0.000
274	A	285	ALA	0	-0.014	0.003	21.483	-0.011	-0.011	0.000	0.000	0.000	0.000
275	A	286	THR	0	-0.062	-0.050	19.473	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	287	GLY	0	-0.004	0.024	20.736	0.020	0.020	0.000	0.000	0.000	0.000
277	A	288	THR	0	-0.056	-0.066	21.402	-0.024	-0.024	0.000	0.000	0.000	0.000
278	A	289	GLU	-1	-0.717	-0.861	22.243	-0.135	-0.135	0.000	0.000	0.000	0.000
279	A	290	ASP	-1	-0.989	-0.991	24.024	-0.052	-0.052	0.000	0.000	0.000	0.000
280	A	291	GLU	-1	-0.885	-0.907	25.127	0.032	0.032	0.000	0.000	0.000	0.000
281	A	292	ILE	0	-0.018	0.005	24.666	0.007	0.007	0.000	0.000	0.000	0.000
282	A	293	PRO	0	0.005	0.011	28.894	-0.007	-0.007	0.000	0.000	0.000	0.000
283	A	294	GLN	0	0.041	0.059	32.762	-0.010	-0.010	0.000	0.000	0.000	0.000
284	A	295	PRO	0	-0.033	-0.036	35.294	0.007	0.007	0.000	0.000	0.000	0.000
285	A	296	LEU	0	-0.010	0.010	28.437	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	297	LYS	1	0.848	0.909	26.966	0.078	0.078	0.000	0.000	0.000	0.000
287	A	298	PRO	0	-0.004	0.005	32.382	0.007	0.007	0.000	0.000	0.000	0.000
288	A	299	ASN	0	-0.012	-0.023	34.569	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	300	MET	0	-0.035	-0.004	34.925	-0.007	-0.007	0.000	0.000	0.000	0.000
290	A	301	PHE	0	-0.056	-0.033	37.568	0.008	0.008	0.000	0.000	0.000	0.000
291	A	302	GLY	0	0.001	0.004	41.327	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	303	GLU	-1	-0.955	-0.985	39.568	-0.070	-0.070	0.000	0.000	0.000	0.000
293	A	304	ARG	1	0.758	0.862	38.590	0.052	0.052	0.000	0.000	0.000	0.000
294	A	305	ARG	1	0.865	0.923	31.183	0.088	0.088	0.000	0.000	0.000	0.000
295	A	306	ASN	0	-0.074	-0.065	37.686	0.001	0.001	0.000	0.000	0.000	0.000
296	A	307	ARG	1	0.728	0.811	37.699	0.075	0.075	0.000	0.000	0.000	0.000
297	A	308	ILE	0	0.005	0.007	38.894	0.005	0.005	0.000	0.000	0.000	0.000
298	A	309	VAL	0	-0.038	-0.021	42.780	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	310	LYS	1	0.837	0.917	46.235	0.024	0.024	0.000	0.000	0.000	0.000
300	A	311	ILE	0	0.002	0.017	42.604	0.000	0.000	0.000	0.000	0.000	0.000
301	A	312	GLU	-1	-0.821	-0.896	45.855	-0.018	-0.018	0.000	0.000	0.000	0.000
302	A	313	SER	0	0.008	0.004	45.728	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	314	TRP	0	-0.002	-0.003	46.656	0.001	0.001	0.000	0.000	0.000	0.000
304	A	315	ASN	0	0.076	0.045	46.528	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	316	SER	0	-0.006	-0.026	45.542	0.002	0.002	0.000	0.000	0.000	0.000
306	A	317	ILE	0	0.004	0.010	47.603	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	318	GLU	-1	-0.865	-0.914	49.054	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	319	ILE	0	0.002	0.000	45.315	0.003	0.003	0.000	0.000	0.000	0.000
309	A	320	HIS	0	-0.043	-0.031	46.082	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	321	TYR	0	-0.054	-0.032	49.859	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	322	TYR	0	0.029	0.027	48.086	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	323	ASN	0	-0.073	-0.038	48.544	0.002	0.002	0.000	0.000	0.000	0.000
313	A	324	ARG	1	0.793	0.885	43.191	0.009	0.009	0.000	0.000	0.000	0.000
314	A	325	VAL	0	0.018	0.008	41.475	0.001	0.001	0.000	0.000	0.000	0.000
315	A	326	GLY	0	0.029	0.020	43.019	0.003	0.003	0.000	0.000	0.000	0.000
316	A	327	ARG	1	0.733	0.870	42.322	0.008	0.008	0.000	0.000	0.000	0.000
317	A	328	LEU	0	0.007	0.004	40.026	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	329	LYS	1	0.835	0.928	43.316	0.015	0.015	0.000	0.000	0.000	0.000
319	A	330	LEU	0	0.038	0.030	39.093	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	331	THR	0	-0.035	-0.026	43.635	0.005	0.005	0.000	0.000	0.000	0.000
321	A	332	TYR	0	0.066	0.033	37.960	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	333	GLU	-1	-0.740	-0.843	43.327	-0.048	-0.048	0.000	0.000	0.000	0.000
323	A	334	ASN	0	-0.061	-0.033	42.097	0.002	0.002	0.000	0.000	0.000	0.000
324	A	335	GLY	0	-0.018	-0.005	45.905	0.003	0.003	0.000	0.000	0.000	0.000
325	A	336	GLU	-1	-0.834	-0.888	40.647	-0.023	-0.023	0.000	0.000	0.000	0.000
326	A	337	VAL	0	-0.025	-0.026	44.836	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	338	VAL	0	0.001	0.007	39.150	0.003	0.003	0.000	0.000	0.000	0.000
328	A	339	GLU	-1	-0.863	-0.934	42.489	-0.007	-0.007	0.000	0.000	0.000	0.000
329	A	340	LEU	0	0.003	0.004	38.097	0.001	0.001	0.000	0.000	0.000	0.000
330	A	341	GLY	0	0.085	0.039	40.079	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	342	LYS	1	0.916	0.961	40.987	-0.019	-0.019	0.000	0.000	0.000	0.000
332	A	343	ALA	0	0.025	0.002	43.952	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	344	HIS	0	-0.013	-0.002	43.579	0.006	0.006	0.000	0.000	0.000	0.000
334	A	345	LYS	1	0.872	0.915	48.959	-0.014	-0.014	0.000	0.000	0.000	0.000
335	A	346	TYR	0	-0.014	-0.014	51.203	0.001	0.001	0.000	0.000	0.000	0.000
336	A	347	ASP	-1	-0.751	-0.837	48.441	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	348	GLU	-1	-0.944	-0.975	50.719	-0.008	-0.008	0.000	0.000	0.000	0.000
338	A	349	HIS	0	-0.034	-0.020	50.573	0.000	0.000	0.000	0.000	0.000	0.000
339	A	350	TYR	0	-0.071	-0.046	50.744	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	351	GLN	0	-0.051	-0.034	48.990	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	352	SER	0	-0.037	-0.040	49.907	0.001	0.001	0.000	0.000	0.000	0.000
342	A	353	ILE	0	-0.020	-0.005	47.397	0.000	0.000	0.000	0.000	0.000	0.000
343	A	354	GLU	-1	-0.846	-0.923	48.704	-0.032	-0.032	0.000	0.000	0.000	0.000
344	A	355	LEU	0	0.015	0.001	43.582	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	356	ASN	0	-0.082	-0.038	48.207	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	357	GLY	0	0.031	0.018	47.690	0.000	0.000	0.000	0.000	0.000	0.000
347	A	358	ALA	0	-0.036	-0.002	46.607	-0.004	-0.004	0.000	0.000	0.000	0.000
348	A	359	TYR	0	0.039	0.017	40.637	0.000	0.000	0.000	0.000	0.000	0.000
349	A	360	ILE	0	-0.016	-0.016	39.347	0.002	0.002	0.000	0.000	0.000	0.000
350	A	361	LYS	1	0.838	0.907	39.113	0.067	0.067	0.000	0.000	0.000	0.000
351	A	362	TYR	0	-0.024	-0.026	37.110	-0.009	-0.009	0.000	0.000	0.000	0.000
352	A	363	VAL	0	-0.002	0.000	36.211	0.007	0.007	0.000	0.000	0.000	0.000
353	A	364	ASP	-1	-0.805	-0.876	37.423	-0.082	-0.082	0.000	0.000	0.000	0.000
354	A	365	VAL	0	0.002	0.005	35.920	0.007	0.007	0.000	0.000	0.000	0.000
355	A	366	ILE	0	-0.025	-0.017	38.075	-0.003	-0.003	0.000	0.000	0.000	0.000
356	A	367	ALA	0	0.018	0.011	35.939	0.003	0.003	0.000	0.000	0.000	0.000
357	A	368	ASN	0	-0.034	-0.013	38.059	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	369	GLY	0	0.024	0.043	39.216	0.003	0.003	0.000	0.000	0.000	0.000
359	A	370	PRO	0	-0.048	-0.028	40.405	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	371	GLU	-1	-0.850	-0.961	36.261	0.014	0.014	0.000	0.000	0.000	0.000
361	A	372	ALA	0	0.013	0.031	37.948	0.001	0.001	0.000	0.000	0.000	0.000
362	A	373	ILE	0	0.040	0.018	35.259	-0.004	-0.004	0.000	0.000	0.000	0.000
363	A	374	ASP	-1	-0.752	-0.840	39.182	-0.020	-0.020	0.000	0.000	0.000	0.000
364	A	375	ARG	1	0.892	0.940	41.286	0.049	0.049	0.000	0.000	0.000	0.000
365	A	376	ILE	0	0.006	0.013	38.897	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	377	VAL	0	-0.037	-0.015	41.303	0.003	0.003	0.000	0.000	0.000	0.000
367	A	378	PHE	0	0.055	0.025	39.514	-0.005	-0.005	0.000	0.000	0.000	0.000
368	A	379	HIS	0	0.013	0.010	42.048	0.003	0.003	0.000	0.000	0.000	0.000
369	A	380	PHE	0	0.037	0.013	42.691	-0.004	-0.004	0.000	0.000	0.000	0.000
370	A	381	SER	0	0.034	0.025	43.964	0.000	0.000	0.000	0.000	0.000	0.000
371	A	382	ASP	-1	-0.836	-0.893	45.547	-0.054	-0.054	0.000	0.000	0.000	0.000
372	A	383	ASP	-1	-0.907	-0.956	47.507	-0.065	-0.065	0.000	0.000	0.000	0.000
373	A	384	ARG	1	0.738	0.854	48.929	0.050	0.050	0.000	0.000	0.000	0.000
374	A	385	THR	0	-0.014	-0.014	46.290	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	386	PHE	0	-0.020	-0.008	45.371	0.003	0.003	0.000	0.000	0.000	0.000
376	A	387	VAL	0	0.006	0.011	45.460	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	388	VAL	0	0.020	0.021	44.222	0.003	0.003	0.000	0.000	0.000	0.000
378	A	389	GLY	0	0.038	0.022	44.802	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	390	GLU	-1	-0.902	-0.955	46.031	-0.021	-0.021	0.000	0.000	0.000	0.000
380	A	391	ASN	0	-0.038	-0.024	44.377	0.002	0.002	0.000	0.000	0.000	0.000
381	A	392	SER	0	-0.029	-0.037	44.199	0.001	0.001	0.000	0.000	0.000	0.000
382	A	393	GLY	0	-0.030	-0.015	45.187	0.002	0.002	0.000	0.000	0.000	0.000
383	A	394	LYS	1	0.832	0.899	38.707	0.027	0.027	0.000	0.000	0.000	0.000
384	A	395	PRO	0	0.021	0.012	38.096	0.000	0.000	0.000	0.000	0.000	0.000
385	A	396	SER	0	-0.027	-0.017	38.917	0.004	0.004	0.000	0.000	0.000	0.000
386	A	397	VAL	0	0.009	0.008	32.303	-0.005	-0.005	0.000	0.000	0.000	0.000
387	A	398	ARG	1	0.839	0.905	35.388	0.093	0.093	0.000	0.000	0.000	0.000
388	A	399	LEU	0	0.001	0.012	31.024	-0.005	-0.005	0.000	0.000	0.000	0.000
389	A	400	GLN	0	0.028	-0.019	32.451	0.010	0.010	0.000	0.000	0.000	0.000
390	A	401	LEU	0	0.017	0.023	28.117	-0.007	-0.007	0.000	0.000	0.000	0.000
391	A	402	GLU	-1	-0.817	-0.904	31.069	-0.169	-0.169	0.000	0.000	0.000	0.000
392	A	403	GLY	0	0.011	0.007	32.028	-0.007	-0.007	0.000	0.000	0.000	0.000
393	A	404	HIS	1	0.730	0.834	29.721	0.166	0.166	0.000	0.000	0.000	0.000
394	A	405	PHE	0	-0.019	0.001	34.234	0.006	0.006	0.000	0.000	0.000	0.000
395	A	406	ILE	0	-0.026	-0.011	34.627	-0.003	-0.003	0.000	0.000	0.000	0.000
396	A	407	CYS	0	-0.074	-0.016	33.661	0.006	0.006	0.000	0.000	0.000	0.000
397	A	408	GLY	0	0.014	0.009	34.857	0.006	0.006	0.000	0.000	0.000	0.000
398	A	409	MET	0	-0.066	-0.022	33.903	-0.005	-0.005	0.000	0.000	0.000	0.000
399	A	410	LEU	0	0.006	0.014	30.422	0.007	0.007	0.000	0.000	0.000	0.000
400	A	411	ALA	0	0.012	-0.006	34.040	-0.003	-0.003	0.000	0.000	0.000	0.000
401	A	412	ASP	-1	-0.763	-0.826	33.515	0.022	0.022	0.000	0.000	0.000	0.000
402	A	413	GLN	0	0.019	0.002	35.767	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	414	GLU	-1	-0.820	-0.916	33.469	0.011	0.011	0.000	0.000	0.000	0.000
404	A	415	GLY	0	-0.067	-0.025	36.443	0.004	0.004	0.000	0.000	0.000	0.000
405	A	416	SER	0	-0.085	-0.045	39.765	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	417	ASP	-1	-0.898	-0.979	41.932	0.007	0.007	0.000	0.000	0.000	0.000
407	A	418	LYS	1	0.810	0.894	40.063	-0.009	-0.009	0.000	0.000	0.000	0.000
408	A	419	VAL	0	-0.038	-0.018	37.381	0.003	0.003	0.000	0.000	0.000	0.000
409	A	420	ALA	0	-0.038	-0.007	36.202	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	421	ALA	0	0.033	0.030	31.697	-0.003	-0.003	0.000	0.000	0.000	0.000
411	A	422	PHE	0	-0.008	-0.036	33.115	0.001	0.001	0.000	0.000	0.000	0.000
412	A	423	SER	0	0.024	0.010	29.569	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	424	VAL	0	-0.029	-0.021	31.336	0.007	0.007	0.000	0.000	0.000	0.000
414	A	425	ALA	0	0.060	0.036	30.442	-0.007	-0.007	0.000	0.000	0.000	0.000
415	A	426	TYR	0	0.010	-0.017	28.809	0.013	0.013	0.000	0.000	0.000	0.000
416	A	427	GLU	-1	-0.706	-0.825	30.989	-0.096	-0.096	0.000	0.000	0.000	0.000
417	A	428	LEU	0	-0.002	-0.004	31.551	0.000	0.000	0.000	0.000	0.000	0.000
418	A	429	PHE	0	-0.008	-0.005	33.647	0.009	0.009	0.000	0.000	0.000	0.000
419	A	430	HIS	0	0.003	-0.008	35.371	-0.006	-0.006	0.000	0.000	0.000	0.000
420	A	431	PRO	0	0.017	0.001	39.012	0.007	0.007	0.000	0.000	0.000	0.000
421	A	432	ASP	-1	-0.852	-0.909	40.975	-0.084	-0.084	0.000	0.000	0.000	0.000
422	A	433	GLU	-1	-0.811	-0.876	40.786	-0.070	-0.070	0.000	0.000	0.000	0.000
423	A	434	PHE	0	-0.046	-0.026	39.890	0.005	0.005	0.000	0.000	0.000	0.000
424	A	435	GLY	0	-0.003	0.019	44.787	0.001	0.001	0.000	0.000	0.000	0.000
425	A	436	THR	0	-0.015	-0.011	44.043	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:LEU)