FMO DATABASE

FMODB ID: 3J9GL

Calculation Name: 2UY1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2UY1

Chain ID: A

ChEMBL ID:

UniProt ID: Q8SWC5

Base Structure: X-ray

Registration Date: 2023-09-21

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	444
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8005787.385588
FMO2-HF: Nuclear repulsion	7819909.364033
FMO2-HF: Total energy	-185878.021556
FMO2-MP2: Total energy	-186417.014771

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:SER)

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

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.
-10.54	-5.455	1.146	-2.538	-3.692	0.016

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.015

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	PRO	0	0.048	0.022	3.801	-0.677	0.726	-0.001	-0.626	-0.776	0.002
4	A	15	SER	0	0.013	0.026	6.298	0.059	0.059	0.000	0.000	0.000	0.000
5	A	16	ALA	0	0.037	0.037	3.250	-0.759	-0.074	0.222	-0.363	-0.543	0.003
6	A	17	ILE	0	-0.027	-0.026	2.618	-1.534	-0.912	0.675	-0.410	-0.887	-0.002
7	A	18	MET	0	-0.029	0.010	5.166	-0.407	-0.373	-0.001	-0.003	-0.031	0.000
8	A	19	GLU	-1	-0.907	-0.970	8.437	1.103	1.103	0.000	0.000	0.000	0.000
9	A	20	HIS	0	0.009	-0.005	6.884	-0.159	-0.159	0.000	0.000	0.000	0.000
10	A	21	ALA	0	0.027	0.011	8.781	-0.193	-0.193	0.000	0.000	0.000	0.000
11	A	22	ARG	1	0.877	0.909	10.585	-0.388	-0.388	0.000	0.000	0.000	0.000
12	A	23	ARG	1	0.926	0.979	7.686	-0.719	-0.719	0.000	0.000	0.000	0.000
13	A	24	LEU	0	-0.024	-0.013	10.795	-0.059	-0.059	0.000	0.000	0.000	0.000
14	A	25	TYR	0	-0.064	-0.063	14.270	-0.040	-0.040	0.000	0.000	0.000	0.000
15	A	26	MET	0	-0.003	-0.009	16.583	-0.023	-0.023	0.000	0.000	0.000	0.000
16	A	27	SER	0	-0.026	-0.019	17.203	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	28	LYS	1	0.865	0.948	18.950	-0.058	-0.058	0.000	0.000	0.000	0.000
18	A	29	ASP	-1	-0.813	-0.868	15.940	-0.104	-0.104	0.000	0.000	0.000	0.000
19	A	30	TYR	0	0.039	-0.011	16.314	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	31	ARG	1	0.994	1.001	17.294	0.088	0.088	0.000	0.000	0.000	0.000
21	A	32	SER	0	-0.025	-0.043	12.859	-0.039	-0.039	0.000	0.000	0.000	0.000
22	A	33	LEU	0	-0.057	-0.007	12.321	-0.025	-0.025	0.000	0.000	0.000	0.000
23	A	34	GLU	-1	-0.825	-0.881	12.820	-0.056	-0.056	0.000	0.000	0.000	0.000
24	A	35	SER	0	-0.017	-0.006	12.302	-0.035	-0.035	0.000	0.000	0.000	0.000
25	A	36	LEU	0	-0.052	-0.022	7.430	-0.064	-0.064	0.000	0.000	0.000	0.000
26	A	37	PHE	0	0.056	0.008	9.490	-0.044	-0.044	0.000	0.000	0.000	0.000
27	A	38	GLY	0	0.021	0.021	11.827	0.002	0.002	0.000	0.000	0.000	0.000
28	A	39	ARG	1	0.848	0.920	6.694	0.556	0.556	0.000	0.000	0.000	0.000
29	A	40	CYS	0	-0.068	-0.040	5.345	-0.067	-0.067	0.000	0.000	0.000	0.000
30	A	41	LEU	0	0.004	0.022	8.197	0.048	0.048	0.000	0.000	0.000	0.000
31	A	42	LYS	1	1.014	1.008	11.348	0.091	0.091	0.000	0.000	0.000	0.000
32	A	43	LYS	1	0.910	0.953	7.634	0.035	0.035	0.000	0.000	0.000	0.000
33	A	44	SER	0	-0.030	0.016	8.950	0.057	0.057	0.000	0.000	0.000	0.000
34	A	45	TYR	0	0.035	0.016	10.387	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	46	ASN	0	0.030	0.025	10.003	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	47	LEU	0	0.071	0.014	12.721	-0.020	-0.020	0.000	0.000	0.000	0.000
37	A	48	ASP	-1	-0.787	-0.878	13.969	0.224	0.224	0.000	0.000	0.000	0.000
38	A	49	LEU	0	-0.042	-0.027	8.575	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	50	TRP	0	-0.029	-0.031	12.636	-0.041	-0.041	0.000	0.000	0.000	0.000
40	A	51	MET	0	0.022	0.014	15.314	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	52	LEU	0	0.008	0.025	13.208	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	53	TYR	0	-0.020	-0.014	14.844	-0.023	-0.023	0.000	0.000	0.000	0.000
43	A	54	ILE	0	0.042	0.018	16.605	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	55	GLU	-1	-0.886	-0.899	19.622	0.087	0.087	0.000	0.000	0.000	0.000
45	A	56	TYR	0	-0.095	-0.096	18.096	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	57	VAL	0	0.030	0.005	19.635	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	58	ARG	1	0.846	0.924	21.922	-0.067	-0.067	0.000	0.000	0.000	0.000
48	A	59	LYS	1	0.824	0.926	21.871	-0.052	-0.052	0.000	0.000	0.000	0.000
49	A	60	VAL	0	-0.012	-0.001	22.238	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	61	SER	0	-0.004	-0.009	25.007	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	62	GLN	0	-0.007	0.009	26.830	0.001	0.001	0.000	0.000	0.000	0.000
52	A	63	LYS	1	0.932	0.948	29.526	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	64	LYS	1	0.869	0.957	25.292	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	65	PHE	0	0.017	-0.015	28.436	0.003	0.003	0.000	0.000	0.000	0.000
55	A	66	LYS	1	0.870	0.958	29.316	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	67	LEU	0	0.071	0.036	25.248	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	68	TYR	0	0.139	0.063	26.150	0.002	0.002	0.000	0.000	0.000	0.000
58	A	69	GLU	-1	-0.846	-0.939	26.235	0.010	0.010	0.000	0.000	0.000	0.000
59	A	70	VAL	0	-0.038	-0.017	20.654	0.000	0.000	0.000	0.000	0.000	0.000
60	A	71	TYR	0	-0.018	-0.037	21.941	0.002	0.002	0.000	0.000	0.000	0.000
61	A	72	GLU	-1	-0.806	-0.869	23.922	0.032	0.032	0.000	0.000	0.000	0.000
62	A	73	PHE	0	-0.068	-0.027	16.589	0.001	0.001	0.000	0.000	0.000	0.000
63	A	74	THR	0	-0.019	-0.031	18.548	0.005	0.005	0.000	0.000	0.000	0.000
64	A	75	LEU	0	-0.038	-0.033	20.236	0.010	0.010	0.000	0.000	0.000	0.000
65	A	76	GLY	0	-0.001	0.018	22.069	0.002	0.002	0.000	0.000	0.000	0.000
66	A	77	GLN	0	-0.017	-0.014	13.693	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	78	PHE	0	-0.090	-0.054	15.054	0.016	0.016	0.000	0.000	0.000	0.000
68	A	79	GLU	-1	-0.893	-0.940	20.386	0.069	0.069	0.000	0.000	0.000	0.000
69	A	80	ASN	0	-0.067	-0.046	23.323	0.005	0.005	0.000	0.000	0.000	0.000
70	A	81	TYR	0	0.026	0.018	19.742	0.003	0.003	0.000	0.000	0.000	0.000
71	A	82	TRP	0	0.035	0.015	20.780	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	83	ASP	-1	-0.935	-0.976	22.863	0.112	0.112	0.000	0.000	0.000	0.000
73	A	84	SER	0	-0.003	-0.026	23.562	0.003	0.003	0.000	0.000	0.000	0.000
74	A	85	TYR	0	0.008	-0.029	25.224	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	86	GLY	0	0.043	0.021	26.090	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	87	LEU	0	0.015	-0.002	21.154	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	88	TYR	0	0.044	-0.008	25.382	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	89	LYS	1	0.877	0.937	28.775	-0.057	-0.057	0.000	0.000	0.000	0.000
79	A	90	GLU	-1	-0.774	-0.840	25.535	0.067	0.067	0.000	0.000	0.000	0.000
80	A	91	TYR	0	-0.075	-0.046	27.435	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	92	ILE	0	0.005	0.004	29.106	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	93	GLU	-1	-0.986	-0.993	31.835	0.041	0.041	0.000	0.000	0.000	0.000
83	A	94	GLU	-1	-0.921	-0.954	28.687	0.027	0.027	0.000	0.000	0.000	0.000
84	A	95	GLU	-1	-0.830	-0.950	32.084	0.031	0.031	0.000	0.000	0.000	0.000
85	A	96	GLY	0	0.030	0.044	34.239	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	97	LYS	1	0.771	0.866	31.767	-0.029	-0.029	0.000	0.000	0.000	0.000
87	A	98	ILE	0	-0.058	-0.028	34.342	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	99	GLU	-1	-0.976	-0.989	37.799	0.009	0.009	0.000	0.000	0.000	0.000
89	A	100	ASP	-1	-0.815	-0.890	40.841	0.012	0.012	0.000	0.000	0.000	0.000
90	A	101	GLU	-1	-0.834	-0.910	41.843	0.017	0.017	0.000	0.000	0.000	0.000
91	A	102	GLN	0	-0.010	-0.003	42.760	0.001	0.001	0.000	0.000	0.000	0.000
92	A	103	THR	0	0.002	-0.007	37.956	0.001	0.001	0.000	0.000	0.000	0.000
93	A	104	ARG	1	0.854	0.914	38.176	-0.018	-0.018	0.000	0.000	0.000	0.000
94	A	105	ILE	0	-0.057	-0.034	38.489	0.002	0.002	0.000	0.000	0.000	0.000
95	A	106	GLU	-1	-0.986	-0.981	37.669	0.022	0.022	0.000	0.000	0.000	0.000
96	A	107	LYS	1	0.864	0.911	31.388	-0.022	-0.022	0.000	0.000	0.000	0.000
97	A	108	ILE	0	0.057	0.036	35.009	0.003	0.003	0.000	0.000	0.000	0.000
98	A	109	ARG	1	0.768	0.855	36.528	-0.023	-0.023	0.000	0.000	0.000	0.000
99	A	110	ASN	0	-0.027	-0.013	32.935	0.003	0.003	0.000	0.000	0.000	0.000
100	A	111	GLY	0	0.063	0.028	32.107	0.003	0.003	0.000	0.000	0.000	0.000
101	A	112	TYR	0	0.029	-0.005	32.731	0.004	0.004	0.000	0.000	0.000	0.000
102	A	113	MET	0	-0.040	-0.013	35.344	0.002	0.002	0.000	0.000	0.000	0.000
103	A	114	ARG	1	0.883	0.938	27.663	-0.042	-0.042	0.000	0.000	0.000	0.000
104	A	115	ALA	0	-0.002	0.003	30.600	0.004	0.004	0.000	0.000	0.000	0.000
105	A	116	LEU	0	0.029	0.022	31.644	0.004	0.004	0.000	0.000	0.000	0.000
106	A	117	GLN	0	-0.016	0.008	32.761	0.002	0.002	0.000	0.000	0.000	0.000
107	A	118	THR	0	-0.040	-0.016	27.449	0.004	0.004	0.000	0.000	0.000	0.000
108	A	119	PRO	0	-0.048	-0.027	29.446	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	120	MET	0	-0.049	0.002	27.982	0.007	0.007	0.000	0.000	0.000	0.000
110	A	121	GLY	0	0.021	0.017	28.444	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	122	SER	0	-0.014	-0.045	30.242	0.000	0.000	0.000	0.000	0.000	0.000
112	A	123	LEU	0	0.003	0.015	32.342	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	124	SER	0	0.008	-0.020	34.123	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	125	GLU	-1	-0.912	-0.896	34.568	0.059	0.059	0.000	0.000	0.000	0.000
115	A	126	LEU	0	0.074	0.031	31.188	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	127	TRP	0	-0.035	-0.004	35.842	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	128	LYS	1	0.925	0.963	39.028	-0.049	-0.049	0.000	0.000	0.000	0.000
118	A	129	ASP	-1	-0.896	-0.940	36.567	0.043	0.043	0.000	0.000	0.000	0.000
119	A	130	PHE	0	0.024	0.010	38.452	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	131	GLU	-1	-0.908	-0.955	40.126	0.031	0.031	0.000	0.000	0.000	0.000
121	A	132	ASN	0	-0.044	-0.047	42.456	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	133	PHE	0	0.005	0.014	41.103	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	134	GLU	-1	-0.731	-0.843	42.674	0.026	0.026	0.000	0.000	0.000	0.000
124	A	135	LEU	0	-0.093	-0.046	45.333	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	136	GLU	-1	-1.016	-0.998	46.257	0.021	0.021	0.000	0.000	0.000	0.000
126	A	137	LEU	0	0.041	0.036	44.302	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	138	ASN	0	-0.019	-0.016	48.590	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	139	LYS	1	1.000	0.997	50.762	-0.020	-0.020	0.000	0.000	0.000	0.000
129	A	140	ILE	0	-0.029	-0.005	52.751	0.001	0.001	0.000	0.000	0.000	0.000
130	A	141	THR	0	0.007	-0.014	51.002	0.001	0.001	0.000	0.000	0.000	0.000
131	A	142	GLY	0	0.097	0.057	48.121	0.001	0.001	0.000	0.000	0.000	0.000
132	A	143	LYS	1	0.970	0.977	47.989	-0.023	-0.023	0.000	0.000	0.000	0.000
133	A	144	LYS	1	0.772	0.869	49.707	-0.024	-0.024	0.000	0.000	0.000	0.000
134	A	145	ILE	0	0.019	0.017	44.360	0.001	0.001	0.000	0.000	0.000	0.000
135	A	146	VAL	0	0.038	0.029	44.435	0.001	0.001	0.000	0.000	0.000	0.000
136	A	147	GLY	0	-0.012	-0.007	45.349	0.002	0.002	0.000	0.000	0.000	0.000
137	A	148	ASP	-1	-0.846	-0.904	46.095	0.028	0.028	0.000	0.000	0.000	0.000
138	A	149	THR	0	-0.011	-0.022	41.210	0.001	0.001	0.000	0.000	0.000	0.000
139	A	150	LEU	0	-0.030	0.002	41.591	0.003	0.003	0.000	0.000	0.000	0.000
140	A	151	PRO	0	0.010	-0.001	42.404	0.002	0.002	0.000	0.000	0.000	0.000
141	A	152	ILE	0	0.009	0.013	37.221	0.002	0.002	0.000	0.000	0.000	0.000
142	A	153	PHE	0	0.047	0.035	37.135	0.003	0.003	0.000	0.000	0.000	0.000
143	A	154	GLN	0	-0.003	-0.016	37.951	0.003	0.003	0.000	0.000	0.000	0.000
144	A	155	SER	0	0.021	0.014	37.689	0.003	0.003	0.000	0.000	0.000	0.000
145	A	156	SER	0	-0.038	-0.049	33.763	0.004	0.004	0.000	0.000	0.000	0.000
146	A	157	PHE	0	-0.013	-0.006	34.297	0.004	0.004	0.000	0.000	0.000	0.000
147	A	158	GLN	0	-0.014	-0.015	36.027	0.003	0.003	0.000	0.000	0.000	0.000
148	A	159	ARG	1	0.915	0.953	31.901	-0.062	-0.062	0.000	0.000	0.000	0.000
149	A	160	TYR	0	0.038	0.031	28.136	0.003	0.003	0.000	0.000	0.000	0.000
150	A	161	GLN	0	-0.037	-0.011	32.180	0.007	0.007	0.000	0.000	0.000	0.000
151	A	162	GLN	0	0.003	0.003	33.439	0.002	0.002	0.000	0.000	0.000	0.000
152	A	163	ILE	0	0.025	0.017	27.204	0.004	0.004	0.000	0.000	0.000	0.000
153	A	164	GLN	0	0.009	0.015	28.584	0.009	0.009	0.000	0.000	0.000	0.000
154	A	165	PRO	0	-0.034	-0.027	29.208	0.006	0.006	0.000	0.000	0.000	0.000
155	A	166	LEU	0	-0.009	0.005	26.661	0.004	0.004	0.000	0.000	0.000	0.000
156	A	167	ILE	0	-0.011	-0.001	23.438	0.011	0.011	0.000	0.000	0.000	0.000
157	A	168	ARG	1	0.900	0.929	24.761	-0.081	-0.081	0.000	0.000	0.000	0.000
158	A	169	GLY	0	0.015	0.023	26.830	0.001	0.001	0.000	0.000	0.000	0.000
159	A	170	TRP	0	-0.015	-0.001	17.991	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	171	SER	0	0.046	0.014	21.384	0.006	0.006	0.000	0.000	0.000	0.000
161	A	172	VAL	0	0.069	0.044	18.690	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	173	LYS	1	0.912	0.952	21.271	-0.113	-0.113	0.000	0.000	0.000	0.000
163	A	174	ASN	0	-0.054	-0.048	24.742	-0.014	-0.014	0.000	0.000	0.000	0.000
164	A	175	ALA	0	0.050	0.033	20.620	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	176	ALA	0	-0.040	-0.030	22.632	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	177	ARG	1	0.816	0.875	24.248	-0.107	-0.107	0.000	0.000	0.000	0.000
167	A	178	LEU	0	-0.014	0.002	23.164	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	179	ILE	0	-0.012	-0.016	20.823	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	180	ASP	-1	-0.833	-0.922	25.253	0.102	0.102	0.000	0.000	0.000	0.000
170	A	181	LEU	0	-0.026	-0.003	28.777	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	182	GLU	-1	-0.820	-0.895	26.726	0.084	0.084	0.000	0.000	0.000	0.000
172	A	183	MET	0	-0.036	-0.015	26.974	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	184	GLU	-1	-0.928	-0.944	29.486	0.064	0.064	0.000	0.000	0.000	0.000
174	A	185	ASN	0	-0.057	-0.006	31.949	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	186	GLY	0	0.060	0.024	33.165	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	187	MET	0	-0.064	-0.033	33.908	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	188	LYS	1	0.914	0.971	35.656	-0.047	-0.047	0.000	0.000	0.000	0.000
178	A	189	LEU	0	-0.010	-0.006	29.592	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	190	GLY	0	0.039	0.018	33.482	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	191	GLY	0	0.046	0.004	31.762	0.003	0.003	0.000	0.000	0.000	0.000
181	A	192	ARG	1	0.864	0.904	26.239	-0.057	-0.057	0.000	0.000	0.000	0.000
182	A	193	PRO	0	0.040	0.017	27.432	0.004	0.004	0.000	0.000	0.000	0.000
183	A	194	HIS	0	-0.012	-0.006	27.592	0.003	0.003	0.000	0.000	0.000	0.000
184	A	195	GLU	-1	-0.755	-0.850	24.145	0.089	0.089	0.000	0.000	0.000	0.000
185	A	196	SER	0	-0.007	-0.004	23.170	0.010	0.010	0.000	0.000	0.000	0.000
186	A	197	ARG	1	0.801	0.878	22.538	-0.090	-0.090	0.000	0.000	0.000	0.000
187	A	198	MET	0	-0.016	0.001	22.897	0.009	0.009	0.000	0.000	0.000	0.000
188	A	199	HIS	0	-0.006	0.003	19.034	0.033	0.033	0.000	0.000	0.000	0.000
189	A	200	PHE	0	-0.005	0.024	18.039	0.024	0.024	0.000	0.000	0.000	0.000
190	A	201	ILE	0	0.018	0.000	18.266	0.017	0.017	0.000	0.000	0.000	0.000
191	A	202	HIS	0	0.021	-0.002	17.687	0.029	0.029	0.000	0.000	0.000	0.000
192	A	203	ASN	0	-0.074	-0.044	13.902	0.069	0.069	0.000	0.000	0.000	0.000
193	A	204	TYR	0	0.056	0.043	13.644	0.027	0.027	0.000	0.000	0.000	0.000
194	A	205	ILE	0	-0.037	-0.025	15.157	0.027	0.027	0.000	0.000	0.000	0.000
195	A	206	LEU	0	-0.016	0.001	11.714	0.023	0.023	0.000	0.000	0.000	0.000
196	A	207	ASP	-1	-0.861	-0.925	10.126	0.383	0.383	0.000	0.000	0.000	0.000
197	A	208	SER	0	0.033	0.017	11.157	0.037	0.037	0.000	0.000	0.000	0.000
198	A	209	PHE	0	-0.077	-0.039	13.792	0.009	0.009	0.000	0.000	0.000	0.000
199	A	210	TYR	0	0.035	0.008	7.851	0.000	0.000	0.000	0.000	0.000	0.000
200	A	211	TYR	0	0.054	0.033	9.910	0.064	0.064	0.000	0.000	0.000	0.000
201	A	212	ALA	0	-0.031	-0.010	11.445	-0.069	-0.069	0.000	0.000	0.000	0.000
202	A	213	GLU	-1	-0.783	-0.893	14.798	0.186	0.186	0.000	0.000	0.000	0.000
203	A	214	GLU	-1	-0.764	-0.866	15.655	0.228	0.228	0.000	0.000	0.000	0.000
204	A	215	VAL	0	-0.015	0.001	14.300	-0.019	-0.019	0.000	0.000	0.000	0.000
205	A	216	TYR	0	-0.029	-0.033	9.460	0.037	0.037	0.000	0.000	0.000	0.000
206	A	217	PHE	0	-0.005	0.013	15.440	-0.025	-0.025	0.000	0.000	0.000	0.000
207	A	218	PHE	0	0.000	-0.016	18.965	-0.017	-0.017	0.000	0.000	0.000	0.000
208	A	219	TYR	0	0.002	-0.011	15.159	-0.014	-0.014	0.000	0.000	0.000	0.000
209	A	220	SER	0	0.034	0.000	18.048	-0.016	-0.016	0.000	0.000	0.000	0.000
210	A	221	GLU	-1	-0.841	-0.898	19.537	0.095	0.095	0.000	0.000	0.000	0.000
211	A	222	TYR	0	-0.018	-0.012	21.558	-0.015	-0.015	0.000	0.000	0.000	0.000
212	A	223	LEU	0	-0.036	-0.018	17.971	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	224	ILE	0	-0.017	-0.019	22.576	-0.015	-0.015	0.000	0.000	0.000	0.000
214	A	225	GLY	0	-0.003	0.010	24.749	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	226	ILE	0	-0.075	-0.017	23.391	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	227	GLY	0	-0.006	0.001	27.139	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	228	GLN	0	-0.066	-0.053	22.064	0.007	0.007	0.000	0.000	0.000	0.000
218	A	229	LYS	1	0.943	0.956	21.886	-0.066	-0.066	0.000	0.000	0.000	0.000
219	A	230	GLU	-1	-0.884	-0.943	20.632	0.093	0.093	0.000	0.000	0.000	0.000
220	A	231	LYS	1	0.857	0.930	15.011	-0.204	-0.204	0.000	0.000	0.000	0.000
221	A	232	ALA	0	0.029	0.010	16.866	0.035	0.035	0.000	0.000	0.000	0.000
222	A	233	LYS	1	0.872	0.950	17.123	-0.051	-0.051	0.000	0.000	0.000	0.000
223	A	234	LYS	1	1.004	0.997	13.587	-0.113	-0.113	0.000	0.000	0.000	0.000
224	A	235	VAL	0	-0.063	-0.019	12.439	0.092	0.092	0.000	0.000	0.000	0.000
225	A	236	VAL	0	0.022	0.000	12.549	0.082	0.082	0.000	0.000	0.000	0.000
226	A	237	GLU	-1	-0.832	-0.894	12.030	0.196	0.196	0.000	0.000	0.000	0.000
227	A	238	ARG	1	0.858	0.935	2.675	-8.617	-6.683	0.235	-0.965	-1.203	0.012
228	A	239	GLY	0	0.060	0.000	8.546	0.162	0.162	0.000	0.000	0.000	0.000
229	A	240	ILE	0	-0.066	-0.026	10.970	-0.024	-0.024	0.000	0.000	0.000	0.000
230	A	241	GLU	-1	-0.958	-0.974	6.391	-0.059	-0.059	0.000	0.000	0.000	0.000
231	A	242	MET	0	-0.145	-0.063	3.540	0.143	0.550	0.016	-0.171	-0.252	0.001
232	A	243	SER	0	-0.040	-0.013	8.011	-0.070	-0.070	0.000	0.000	0.000	0.000
233	A	244	ASP	-1	-0.897	-0.958	11.379	0.001	0.001	0.000	0.000	0.000	0.000
234	A	245	GLY	0	0.018	0.021	13.543	-0.033	-0.033	0.000	0.000	0.000	0.000
235	A	246	MET	0	-0.063	-0.036	16.249	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	247	PHE	0	0.020	0.016	18.674	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	248	LEU	0	-0.009	-0.001	13.795	-0.010	-0.010	0.000	0.000	0.000	0.000
238	A	249	SER	0	0.028	0.012	16.003	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	250	LEU	0	0.003	0.006	18.126	-0.015	-0.015	0.000	0.000	0.000	0.000
240	A	251	TYR	0	-0.070	-0.038	18.888	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	252	TYR	0	-0.061	-0.086	16.902	-0.015	-0.015	0.000	0.000	0.000	0.000
242	A	253	GLY	0	0.052	0.033	19.953	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	254	LEU	0	-0.030	-0.010	22.619	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	255	VAL	0	-0.003	0.006	22.892	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	256	MET	0	-0.072	-0.039	19.500	0.000	0.000	0.000	0.000	0.000	0.000
246	A	257	ASP	-1	-0.843	-0.853	22.773	0.027	0.027	0.000	0.000	0.000	0.000
247	A	258	GLU	-1	-0.830	-0.905	20.278	0.041	0.041	0.000	0.000	0.000	0.000
248	A	259	GLU	-1	-0.786	-0.871	22.582	0.009	0.009	0.000	0.000	0.000	0.000
249	A	260	ALA	0	-0.001	-0.011	21.273	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	261	VAL	0	0.037	0.031	17.872	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	262	TYR	0	0.030	0.006	20.401	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	263	GLY	0	0.012	0.000	23.218	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	264	ASP	-1	-0.833	-0.904	17.430	-0.056	-0.056	0.000	0.000	0.000	0.000
254	A	265	LEU	0	-0.038	-0.018	18.101	-0.013	-0.013	0.000	0.000	0.000	0.000
255	A	266	LYS	1	0.857	0.905	19.865	0.019	0.019	0.000	0.000	0.000	0.000
256	A	267	ARG	1	0.869	0.942	18.684	0.075	0.075	0.000	0.000	0.000	0.000
257	A	268	LYS	1	0.971	1.019	13.011	0.009	0.009	0.000	0.000	0.000	0.000
258	A	269	TYR	0	0.033	0.012	18.446	0.001	0.001	0.000	0.000	0.000	0.000
259	A	270	SER	0	-0.124	-0.089	21.686	0.003	0.003	0.000	0.000	0.000	0.000
260	A	281	PHE	0	0.048	0.013	23.174	0.002	0.002	0.000	0.000	0.000	0.000
261	A	282	SER	0	0.006	-0.007	25.925	0.002	0.002	0.000	0.000	0.000	0.000
262	A	283	LYS	1	0.988	0.995	28.083	-0.028	-0.028	0.000	0.000	0.000	0.000
263	A	284	GLU	-1	-0.814	-0.909	22.847	0.027	0.027	0.000	0.000	0.000	0.000
264	A	285	LEU	0	0.005	0.004	25.122	0.002	0.002	0.000	0.000	0.000	0.000
265	A	286	ASP	-1	-0.829	-0.924	26.832	0.009	0.009	0.000	0.000	0.000	0.000
266	A	287	LEU	0	-0.001	0.000	25.414	0.001	0.001	0.000	0.000	0.000	0.000
267	A	288	LEU	0	-0.020	0.008	22.779	0.004	0.004	0.000	0.000	0.000	0.000
268	A	289	ARG	1	0.832	0.903	25.808	0.004	0.004	0.000	0.000	0.000	0.000
269	A	290	ILE	0	0.005	0.000	29.204	0.000	0.000	0.000	0.000	0.000	0.000
270	A	291	ASN	0	-0.039	-0.041	26.414	0.004	0.004	0.000	0.000	0.000	0.000
271	A	292	HIS	0	-0.027	-0.001	27.066	0.001	0.001	0.000	0.000	0.000	0.000
272	A	293	LEU	0	-0.032	-0.026	28.308	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	294	ASN	0	0.006	0.011	29.531	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	295	TYR	0	-0.037	-0.021	26.944	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	296	VAL	0	0.013	0.002	29.798	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	297	LEU	0	-0.031	0.003	32.536	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	298	LYS	1	0.857	0.921	32.007	-0.037	-0.037	0.000	0.000	0.000	0.000
278	A	299	LYS	1	0.832	0.898	29.123	-0.026	-0.026	0.000	0.000	0.000	0.000
279	A	300	ARG	1	0.802	0.863	30.449	-0.010	-0.010	0.000	0.000	0.000	0.000
280	A	301	GLY	0	0.044	0.040	36.416	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	302	LEU	0	0.025	-0.024	38.227	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	303	GLU	-1	-0.938	-0.955	40.575	0.005	0.005	0.000	0.000	0.000	0.000
283	A	304	LEU	0	0.002	-0.007	36.419	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	305	PHE	0	-0.017	-0.006	35.478	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	306	ARG	1	0.840	0.882	37.103	-0.011	-0.011	0.000	0.000	0.000	0.000
286	A	307	LYS	1	0.788	0.883	36.602	0.006	0.006	0.000	0.000	0.000	0.000
287	A	308	LEU	0	0.041	0.033	31.267	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	309	PHE	0	0.022	-0.012	35.523	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	310	ILE	0	-0.051	-0.032	37.205	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	311	GLU	-1	-0.816	-0.877	35.559	-0.011	-0.011	0.000	0.000	0.000	0.000
291	A	312	LEU	0	-0.010	-0.020	31.206	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	313	GLY	0	0.000	0.021	35.243	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	314	ASN	0	-0.084	-0.123	38.216	0.000	0.000	0.000	0.000	0.000	0.000
294	A	315	GLU	-1	-0.711	-0.800	30.907	-0.020	-0.020	0.000	0.000	0.000	0.000
295	A	316	GLY	0	-0.069	0.030	34.701	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	317	VAL	0	-0.016	-0.006	33.296	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	318	GLY	0	0.069	0.032	33.777	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	319	PRO	0	-0.001	-0.017	35.281	0.001	0.001	0.000	0.000	0.000	0.000
299	A	320	HIS	1	0.830	0.899	33.748	-0.026	-0.026	0.000	0.000	0.000	0.000
300	A	321	VAL	0	0.021	0.025	32.877	0.002	0.002	0.000	0.000	0.000	0.000
301	A	322	PHE	0	0.010	0.010	35.482	0.000	0.000	0.000	0.000	0.000	0.000
302	A	323	ILE	0	0.011	0.008	38.472	0.000	0.000	0.000	0.000	0.000	0.000
303	A	324	TYR	0	-0.016	-0.008	33.110	0.001	0.001	0.000	0.000	0.000	0.000
304	A	325	CYS	0	-0.017	-0.014	37.359	0.001	0.001	0.000	0.000	0.000	0.000
305	A	326	ALA	0	0.010	0.020	39.067	0.000	0.000	0.000	0.000	0.000	0.000
306	A	327	PHE	0	0.006	-0.016	39.104	0.000	0.000	0.000	0.000	0.000	0.000
307	A	328	ILE	0	-0.009	0.024	36.420	0.001	0.001	0.000	0.000	0.000	0.000
308	A	329	GLU	-1	-0.769	-0.869	40.295	0.012	0.012	0.000	0.000	0.000	0.000
309	A	330	TYR	0	-0.006	0.003	43.527	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	331	TYR	0	-0.041	-0.030	42.416	0.000	0.000	0.000	0.000	0.000	0.000
311	A	332	ALA	0	-0.015	0.012	41.829	0.000	0.000	0.000	0.000	0.000	0.000
312	A	333	THR	0	-0.061	-0.043	43.906	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	334	GLY	0	0.027	0.024	47.284	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	335	SER	0	-0.063	-0.035	48.666	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	336	ARG	1	0.937	0.940	49.226	-0.013	-0.013	0.000	0.000	0.000	0.000
316	A	337	ALA	0	0.058	0.023	50.914	0.000	0.000	0.000	0.000	0.000	0.000
317	A	338	THR	0	-0.015	0.006	45.700	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	339	PRO	0	0.009	0.011	45.506	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	340	TYR	0	0.036	0.034	46.466	0.000	0.000	0.000	0.000	0.000	0.000
320	A	341	ASN	0	0.025	0.004	48.441	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	342	ILE	0	-0.024	0.002	41.754	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	343	PHE	0	0.032	0.008	43.124	0.000	0.000	0.000	0.000	0.000	0.000
323	A	344	SER	0	-0.047	-0.027	45.189	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	345	SER	0	-0.023	-0.014	44.395	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	346	GLY	0	0.026	-0.011	42.114	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	347	LEU	0	-0.025	-0.024	42.892	0.000	0.000	0.000	0.000	0.000	0.000
327	A	348	LEU	0	-0.023	-0.008	45.470	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	349	LYS	1	0.846	0.942	41.117	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	350	HIS	0	-0.054	-0.034	37.653	0.000	0.000	0.000	0.000	0.000	0.000
330	A	351	PRO	0	0.069	0.044	42.648	0.002	0.002	0.000	0.000	0.000	0.000
331	A	352	ASP	-1	-0.893	-0.942	43.872	0.006	0.006	0.000	0.000	0.000	0.000
332	A	353	SER	0	-0.056	-0.034	40.303	0.002	0.002	0.000	0.000	0.000	0.000
333	A	354	THR	0	0.081	0.024	42.885	0.000	0.000	0.000	0.000	0.000	0.000
334	A	355	LEU	0	-0.018	-0.004	37.488	0.001	0.001	0.000	0.000	0.000	0.000
335	A	356	LEU	0	-0.003	0.004	41.426	0.001	0.001	0.000	0.000	0.000	0.000
336	A	357	LYS	1	0.845	0.922	43.012	-0.009	-0.009	0.000	0.000	0.000	0.000
337	A	358	GLU	-1	-0.732	-0.861	44.726	0.023	0.023	0.000	0.000	0.000	0.000
338	A	359	GLU	-1	-0.824	-0.910	40.911	0.027	0.027	0.000	0.000	0.000	0.000
339	A	360	PHE	0	-0.021	-0.002	44.347	0.000	0.000	0.000	0.000	0.000	0.000
340	A	361	PHE	0	0.021	-0.006	46.745	0.000	0.000	0.000	0.000	0.000	0.000
341	A	362	LEU	0	0.009	-0.005	46.121	0.000	0.000	0.000	0.000	0.000	0.000
342	A	363	PHE	0	-0.041	-0.012	45.817	0.000	0.000	0.000	0.000	0.000	0.000
343	A	364	LEU	0	0.007	0.003	47.857	0.000	0.000	0.000	0.000	0.000	0.000
344	A	365	LEU	0	0.026	0.015	51.340	0.000	0.000	0.000	0.000	0.000	0.000
345	A	366	ARG	1	0.824	0.926	43.727	-0.024	-0.024	0.000	0.000	0.000	0.000
346	A	367	ILE	0	-0.032	0.002	49.043	0.000	0.000	0.000	0.000	0.000	0.000
347	A	368	GLY	0	0.035	0.027	51.913	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	369	ASP	-1	-0.866	-0.929	53.806	0.011	0.011	0.000	0.000	0.000	0.000
349	A	370	GLU	-1	-0.766	-0.849	55.639	0.012	0.012	0.000	0.000	0.000	0.000
350	A	371	GLU	-1	-0.909	-0.966	58.209	0.009	0.009	0.000	0.000	0.000	0.000
351	A	372	ASN	0	0.015	0.003	54.540	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	373	ALA	0	-0.002	-0.005	54.147	0.000	0.000	0.000	0.000	0.000	0.000
353	A	374	ARG	1	0.778	0.853	55.146	-0.012	-0.012	0.000	0.000	0.000	0.000
354	A	375	ALA	0	-0.014	-0.005	57.928	0.000	0.000	0.000	0.000	0.000	0.000
355	A	376	LEU	0	-0.012	-0.011	50.138	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	377	PHE	0	0.041	0.007	54.175	0.000	0.000	0.000	0.000	0.000	0.000
357	A	378	LYS	1	0.936	0.969	55.261	-0.008	-0.008	0.000	0.000	0.000	0.000
358	A	379	ARG	1	0.897	0.949	50.882	-0.007	-0.007	0.000	0.000	0.000	0.000
359	A	380	LEU	0	-0.046	0.006	49.687	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	381	GLU	-1	-0.775	-0.863	50.359	0.009	0.009	0.000	0.000	0.000	0.000
361	A	382	LYS	1	0.835	0.899	50.915	-0.011	-0.011	0.000	0.000	0.000	0.000
362	A	383	THR	0	0.008	-0.010	46.244	0.000	0.000	0.000	0.000	0.000	0.000
363	A	384	SER	0	0.046	0.001	49.637	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	385	ARG	1	0.937	0.972	44.219	-0.026	-0.026	0.000	0.000	0.000	0.000
365	A	386	MET	0	-0.046	0.018	49.054	0.000	0.000	0.000	0.000	0.000	0.000
366	A	387	TRP	0	0.058	0.016	51.438	0.000	0.000	0.000	0.000	0.000	0.000
367	A	388	ASP	-1	-0.777	-0.874	52.906	0.019	0.019	0.000	0.000	0.000	0.000
368	A	389	SER	0	-0.012	-0.014	51.295	0.000	0.000	0.000	0.000	0.000	0.000
369	A	390	MET	0	-0.032	-0.014	53.796	0.000	0.000	0.000	0.000	0.000	0.000
370	A	391	ILE	0	-0.024	-0.005	56.588	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	392	GLU	-1	-0.971	-0.980	54.745	0.020	0.020	0.000	0.000	0.000	0.000
372	A	393	TYR	0	-0.039	-0.057	56.476	0.000	0.000	0.000	0.000	0.000	0.000
373	A	394	GLU	-1	-0.756	-0.862	58.704	0.012	0.012	0.000	0.000	0.000	0.000
374	A	395	PHE	0	-0.062	-0.034	61.806	0.000	0.000	0.000	0.000	0.000	0.000
375	A	396	MET	0	-0.067	-0.015	57.771	0.000	0.000	0.000	0.000	0.000	0.000
376	A	397	VAL	0	-0.032	-0.023	60.880	0.000	0.000	0.000	0.000	0.000	0.000
377	A	398	GLY	0	-0.002	0.020	63.661	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	399	SER	0	-0.031	-0.022	65.143	0.000	0.000	0.000	0.000	0.000	0.000
379	A	400	MET	0	0.019	-0.022	66.982	0.000	0.000	0.000	0.000	0.000	0.000
380	A	401	GLU	-1	-0.964	-0.978	68.687	0.009	0.009	0.000	0.000	0.000	0.000
381	A	402	LEU	0	0.033	0.015	65.332	0.000	0.000	0.000	0.000	0.000	0.000
382	A	403	PHE	0	0.021	0.010	62.362	0.000	0.000	0.000	0.000	0.000	0.000
383	A	404	ARG	1	0.912	0.952	64.424	-0.011	-0.011	0.000	0.000	0.000	0.000
384	A	405	GLU	-1	-0.862	-0.917	65.900	0.009	0.009	0.000	0.000	0.000	0.000
385	A	406	LEU	0	-0.061	-0.019	59.747	0.000	0.000	0.000	0.000	0.000	0.000
386	A	407	VAL	0	-0.020	-0.015	61.562	0.000	0.000	0.000	0.000	0.000	0.000
387	A	408	ASP	-1	-0.922	-0.958	62.704	0.011	0.011	0.000	0.000	0.000	0.000
388	A	409	GLN	0	0.007	-0.006	61.232	0.000	0.000	0.000	0.000	0.000	0.000
389	A	410	LYS	1	0.798	0.894	54.733	-0.018	-0.018	0.000	0.000	0.000	0.000
390	A	411	MET	0	-0.059	-0.034	58.921	0.001	0.001	0.000	0.000	0.000	0.000
391	A	412	ASP	-1	-0.912	-0.961	60.999	0.010	0.010	0.000	0.000	0.000	0.000
392	A	413	ALA	0	-0.064	-0.036	56.748	0.000	0.000	0.000	0.000	0.000	0.000
393	A	414	ILE	0	-0.060	-0.041	55.572	0.000	0.000	0.000	0.000	0.000	0.000
394	A	415	LYS	1	0.948	0.982	57.141	-0.011	-0.011	0.000	0.000	0.000	0.000
395	A	416	ALA	0	-0.048	-0.021	58.826	0.000	0.000	0.000	0.000	0.000	0.000
396	A	417	ASP	-1	-0.934	-0.950	53.678	0.013	0.013	0.000	0.000	0.000	0.000
397	A	418	ALA	0	-0.020	-0.011	53.721	0.000	0.000	0.000	0.000	0.000	0.000
398	A	419	ILE	0	-0.108	-0.042	50.438	0.000	0.000	0.000	0.000	0.000	0.000
399	A	420	LEU	0	-0.028	-0.019	47.189	0.000	0.000	0.000	0.000	0.000	0.000
400	A	421	PRO	0	0.032	-0.004	44.403	0.001	0.001	0.000	0.000	0.000	0.000
401	A	422	PRO	0	-0.011	-0.003	44.051	0.000	0.000	0.000	0.000	0.000	0.000
402	A	423	LEU	0	-0.025	-0.006	40.799	0.000	0.000	0.000	0.000	0.000	0.000
403	A	424	PRO	0	-0.003	0.007	36.739	0.000	0.000	0.000	0.000	0.000	0.000
404	A	425	PRO	0	0.030	0.014	38.170	0.000	0.000	0.000	0.000	0.000	0.000
405	A	426	ARG	1	0.858	0.883	36.952	-0.031	-0.031	0.000	0.000	0.000	0.000
406	A	427	GLU	-1	-0.834	-0.904	31.833	0.055	0.055	0.000	0.000	0.000	0.000
407	A	428	HIS	1	0.850	0.930	33.439	-0.056	-0.056	0.000	0.000	0.000	0.000
408	A	429	ASN	0	0.048	0.042	30.807	0.002	0.002	0.000	0.000	0.000	0.000
409	A	430	VAL	0	0.018	0.007	32.783	-0.004	-0.004	0.000	0.000	0.000	0.000
410	A	431	GLN	0	-0.006	0.001	32.991	0.000	0.000	0.000	0.000	0.000	0.000
411	A	432	MET	0	0.015	0.036	28.255	0.004	0.004	0.000	0.000	0.000	0.000
412	A	433	GLU	-1	-0.760	-0.870	30.864	0.085	0.085	0.000	0.000	0.000	0.000
413	A	434	GLY	0	0.042	0.021	29.414	0.006	0.006	0.000	0.000	0.000	0.000
414	A	435	ILE	0	-0.022	-0.014	23.509	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	436	LEU	0	0.049	0.019	23.643	0.005	0.005	0.000	0.000	0.000	0.000
416	A	437	GLY	0	0.017	0.006	25.726	0.000	0.000	0.000	0.000	0.000	0.000
417	A	438	ARG	1	0.955	0.971	26.510	-0.094	-0.094	0.000	0.000	0.000	0.000
418	A	439	TYR	0	-0.032	-0.035	20.542	-0.006	-0.006	0.000	0.000	0.000	0.000
419	A	440	HIS	0	-0.007	-0.032	24.610	-0.004	-0.004	0.000	0.000	0.000	0.000
420	A	441	CYS	0	-0.018	0.015	27.261	-0.008	-0.008	0.000	0.000	0.000	0.000
421	A	442	PHE	0	-0.011	0.005	24.750	-0.006	-0.006	0.000	0.000	0.000	0.000
422	A	443	LEU	0	-0.004	-0.003	23.448	-0.006	-0.006	0.000	0.000	0.000	0.000
423	A	444	ASP	-1	-0.916	-0.970	25.969	0.070	0.070	0.000	0.000	0.000	0.000
424	A	445	SER	0	-0.114	-0.049	28.968	-0.008	-0.008	0.000	0.000	0.000	0.000
425	A	446	PHE	0	-0.019	-0.020	22.874	-0.005	-0.005	0.000	0.000	0.000	0.000
426	A	447	ASN	0	0.010	0.014	26.836	-0.007	-0.007	0.000	0.000	0.000	0.000
427	A	448	PHE	0	0.026	0.020	29.055	-0.004	-0.004	0.000	0.000	0.000	0.000
428	A	449	LEU	0	-0.016	-0.004	32.430	-0.002	-0.002	0.000	0.000	0.000	0.000
429	A	450	ASP	-1	-0.824	-0.908	33.578	0.035	0.035	0.000	0.000	0.000	0.000
430	A	451	LEU	0	-0.046	-0.022	29.416	0.000	0.000	0.000	0.000	0.000	0.000
431	A	452	LYS	1	0.813	0.898	27.141	-0.054	-0.054	0.000	0.000	0.000	0.000
432	A	453	ILE	0	0.018	0.001	21.280	-0.005	-0.005	0.000	0.000	0.000	0.000
433	A	454	ARG	1	0.779	0.871	21.334	-0.076	-0.076	0.000	0.000	0.000	0.000
434	A	455	ASP	-1	-0.745	-0.869	15.104	0.208	0.208	0.000	0.000	0.000	0.000
435	A	456	ASN	0	-0.015	-0.018	17.670	0.011	0.011	0.000	0.000	0.000	0.000
436	A	457	SER	0	-0.054	-0.024	13.618	0.007	0.007	0.000	0.000	0.000	0.000
437	A	458	ARG	1	0.766	0.866	15.093	-0.207	-0.207	0.000	0.000	0.000	0.000
438	A	459	LEU	0	0.004	0.003	17.049	-0.024	-0.024	0.000	0.000	0.000	0.000
439	A	460	LEU	0	-0.007	-0.011	19.816	0.012	0.012	0.000	0.000	0.000	0.000
440	A	461	ASP	-1	-0.908	-0.967	22.680	0.118	0.118	0.000	0.000	0.000	0.000
441	A	462	GLU	-1	-0.929	-0.960	26.302	0.074	0.074	0.000	0.000	0.000	0.000
442	A	463	PHE	0	-0.070	-0.044	23.159	-0.007	-0.007	0.000	0.000	0.000	0.000
443	A	464	MET	0	-0.049	-0.014	24.994	-0.003	-0.003	0.000	0.000	0.000	0.000
444	A	465	GLU	-1	-0.891	-0.909	24.664	0.063	0.063	0.000	0.000	0.000	0.000

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