FMO DATABASE

FMODB ID: JQLK9

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	OptH
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	-8001575.944423
FMO2-HF: Nuclear repulsion	7815701.665614
FMO2-HF: Total energy	-185874.278809
FMO2-MP2: Total energy	-186413.299884

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.
-9.214	-4.035	1.257	-2.636	-3.799	0.009

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 : -0.020 / 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	0.062	0.031	3.801	-2.940	-1.487	0.000	-0.679	-0.774	0.002
4	A	15	SER	0	0.044	0.032	6.308	-0.058	-0.058	0.000	0.000	0.000	0.000
5	A	16	ALA	0	0.033	0.026	2.360	-0.774	-0.306	0.605	-0.366	-0.707	-0.004
6	A	17	ILE	0	-0.023	-0.022	2.684	-0.534	0.134	0.437	-0.321	-0.785	-0.001
7	A	18	MET	0	-0.014	0.008	5.190	0.319	0.365	-0.001	-0.003	-0.041	0.000
8	A	19	GLU	-1	-0.934	-0.977	7.482	-0.436	-0.436	0.000	0.000	0.000	0.000
9	A	20	HIS	0	-0.017	-0.017	6.310	0.176	0.176	0.000	0.000	0.000	0.000
10	A	21	ALA	0	0.037	0.012	8.329	0.171	0.171	0.000	0.000	0.000	0.000
11	A	22	ARG	1	0.986	0.986	10.605	0.458	0.458	0.000	0.000	0.000	0.000
12	A	23	ARG	1	0.961	0.986	7.555	0.950	0.950	0.000	0.000	0.000	0.000
13	A	24	LEU	0	-0.028	-0.005	10.758	0.075	0.075	0.000	0.000	0.000	0.000
14	A	25	TYR	0	-0.031	-0.017	14.158	0.065	0.065	0.000	0.000	0.000	0.000
15	A	26	MET	0	-0.027	-0.027	16.409	0.050	0.050	0.000	0.000	0.000	0.000
16	A	27	SER	0	-0.021	-0.021	16.781	0.030	0.030	0.000	0.000	0.000	0.000
17	A	28	LYS	1	0.888	0.972	18.638	0.226	0.226	0.000	0.000	0.000	0.000
18	A	29	ASP	-1	-0.846	-0.911	16.162	-0.381	-0.381	0.000	0.000	0.000	0.000
19	A	30	TYR	0	0.038	-0.016	16.326	-0.028	-0.028	0.000	0.000	0.000	0.000
20	A	31	ARG	1	1.003	1.004	17.299	0.210	0.210	0.000	0.000	0.000	0.000
21	A	32	SER	0	0.002	0.000	12.865	-0.021	-0.021	0.000	0.000	0.000	0.000
22	A	33	LEU	0	-0.058	-0.007	12.264	-0.078	-0.078	0.000	0.000	0.000	0.000
23	A	34	GLU	-1	-0.791	-0.797	12.822	-0.275	-0.275	0.000	0.000	0.000	0.000
24	A	35	SER	0	-0.030	-0.016	12.216	-0.020	-0.020	0.000	0.000	0.000	0.000
25	A	36	LEU	0	-0.041	-0.011	7.396	-0.024	-0.024	0.000	0.000	0.000	0.000
26	A	37	PHE	0	0.060	0.006	9.479	-0.026	-0.026	0.000	0.000	0.000	0.000
27	A	38	GLY	0	0.020	0.020	11.819	0.039	0.039	0.000	0.000	0.000	0.000
28	A	39	ARG	1	0.876	0.935	6.158	1.129	1.129	0.000	0.000	0.000	0.000
29	A	40	CYS	0	-0.087	-0.048	5.418	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	41	LEU	0	0.022	0.029	8.176	0.047	0.047	0.000	0.000	0.000	0.000
31	A	42	LYS	1	1.022	1.010	11.332	0.101	0.101	0.000	0.000	0.000	0.000
32	A	43	LYS	1	0.898	0.944	8.047	-0.160	-0.160	0.000	0.000	0.000	0.000
33	A	44	SER	0	-0.006	0.035	9.195	0.072	0.072	0.000	0.000	0.000	0.000
34	A	45	TYR	0	0.052	0.031	10.397	0.016	0.016	0.000	0.000	0.000	0.000
35	A	46	ASN	0	0.043	0.028	10.070	0.084	0.084	0.000	0.000	0.000	0.000
36	A	47	LEU	0	0.084	0.022	12.722	-0.045	-0.045	0.000	0.000	0.000	0.000
37	A	48	ASP	-1	-0.891	-0.936	13.843	-0.223	-0.223	0.000	0.000	0.000	0.000
38	A	49	LEU	0	-0.062	-0.040	8.680	-0.040	-0.040	0.000	0.000	0.000	0.000
39	A	50	TRP	0	-0.026	-0.022	12.643	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	51	MET	0	0.030	0.021	15.314	0.015	0.015	0.000	0.000	0.000	0.000
41	A	52	LEU	0	-0.001	0.021	13.365	0.004	0.004	0.000	0.000	0.000	0.000
42	A	53	TYR	0	-0.023	-0.015	14.884	0.017	0.017	0.000	0.000	0.000	0.000
43	A	54	ILE	0	0.035	0.017	16.608	0.015	0.015	0.000	0.000	0.000	0.000
44	A	55	GLU	-1	-0.954	-0.973	19.598	-0.198	-0.198	0.000	0.000	0.000	0.000
45	A	56	TYR	0	-0.175	-0.200	18.032	0.006	0.006	0.000	0.000	0.000	0.000
46	A	57	VAL	0	0.026	0.002	19.647	0.014	0.014	0.000	0.000	0.000	0.000
47	A	58	ARG	1	0.926	0.965	21.923	0.145	0.145	0.000	0.000	0.000	0.000
48	A	59	LYS	1	0.855	0.946	22.072	0.201	0.201	0.000	0.000	0.000	0.000
49	A	60	VAL	0	-0.018	-0.005	22.147	0.010	0.010	0.000	0.000	0.000	0.000
50	A	61	SER	0	0.015	0.031	24.909	0.011	0.011	0.000	0.000	0.000	0.000
51	A	62	GLN	0	-0.012	-0.004	26.830	0.013	0.013	0.000	0.000	0.000	0.000
52	A	63	LYS	1	0.916	0.943	29.679	0.077	0.077	0.000	0.000	0.000	0.000
53	A	64	LYS	1	0.890	0.973	25.223	0.093	0.093	0.000	0.000	0.000	0.000
54	A	65	PHE	0	0.022	-0.012	28.329	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	66	LYS	1	0.908	0.971	29.304	0.059	0.059	0.000	0.000	0.000	0.000
56	A	67	LEU	0	0.072	0.032	25.568	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	68	TYR	0	0.104	0.041	26.144	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	69	GLU	-1	-0.865	-0.943	26.008	-0.065	-0.065	0.000	0.000	0.000	0.000
59	A	70	VAL	0	-0.051	-0.020	20.685	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	71	TYR	0	-0.051	-0.092	21.932	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	72	GLU	-1	-0.866	-0.931	23.912	-0.041	-0.041	0.000	0.000	0.000	0.000
62	A	73	PHE	0	-0.077	-0.032	16.662	0.005	0.005	0.000	0.000	0.000	0.000
63	A	74	THR	0	-0.010	-0.029	18.508	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	75	LEU	0	-0.032	-0.033	20.224	0.007	0.007	0.000	0.000	0.000	0.000
65	A	76	GLY	0	-0.026	0.006	22.088	0.011	0.011	0.000	0.000	0.000	0.000
66	A	77	GLN	0	-0.022	-0.014	13.706	0.025	0.025	0.000	0.000	0.000	0.000
67	A	78	PHE	0	-0.105	-0.058	15.087	0.022	0.022	0.000	0.000	0.000	0.000
68	A	79	GLU	-1	-0.891	-0.949	20.374	0.028	0.028	0.000	0.000	0.000	0.000
69	A	80	ASN	0	-0.080	-0.051	23.381	0.006	0.006	0.000	0.000	0.000	0.000
70	A	81	TYR	0	0.019	-0.002	19.343	0.007	0.007	0.000	0.000	0.000	0.000
71	A	82	TRP	0	0.043	0.002	20.736	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	83	ASP	-1	-0.931	-0.975	22.717	-0.046	-0.046	0.000	0.000	0.000	0.000
73	A	84	SER	0	0.025	0.004	23.563	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	85	TYR	0	0.045	0.025	25.222	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	86	GLY	0	0.030	0.015	26.094	0.000	0.000	0.000	0.000	0.000	0.000
76	A	87	LEU	0	0.024	0.000	21.135	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	88	TYR	0	0.048	0.001	25.381	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	89	LYS	1	0.944	0.983	28.772	0.049	0.049	0.000	0.000	0.000	0.000
79	A	90	GLU	-1	-0.816	-0.843	25.419	-0.102	-0.102	0.000	0.000	0.000	0.000
80	A	91	TYR	0	-0.085	-0.049	27.445	0.000	0.000	0.000	0.000	0.000	0.000
81	A	92	ILE	0	0.025	0.015	29.102	0.001	0.001	0.000	0.000	0.000	0.000
82	A	93	GLU	-1	-1.024	-1.013	31.723	-0.062	-0.062	0.000	0.000	0.000	0.000
83	A	94	GLU	-1	-0.996	-1.013	28.723	-0.080	-0.080	0.000	0.000	0.000	0.000
84	A	95	GLU	-1	-0.830	-0.940	32.081	-0.037	-0.037	0.000	0.000	0.000	0.000
85	A	96	GLY	0	0.020	0.032	34.233	0.003	0.003	0.000	0.000	0.000	0.000
86	A	97	LYS	1	0.849	0.927	32.256	0.074	0.074	0.000	0.000	0.000	0.000
87	A	98	ILE	0	-0.061	-0.031	34.535	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	99	GLU	-1	-0.976	-0.986	37.791	-0.040	-0.040	0.000	0.000	0.000	0.000
89	A	100	ASP	-1	-0.855	-0.930	40.831	-0.026	-0.026	0.000	0.000	0.000	0.000
90	A	101	GLU	-1	-0.886	-0.966	41.833	-0.028	-0.028	0.000	0.000	0.000	0.000
91	A	102	GLN	0	0.003	-0.003	42.749	0.000	0.000	0.000	0.000	0.000	0.000
92	A	103	THR	0	0.022	0.030	38.038	0.002	0.002	0.000	0.000	0.000	0.000
93	A	104	ARG	1	0.906	0.970	38.167	0.031	0.031	0.000	0.000	0.000	0.000
94	A	105	ILE	0	-0.056	-0.034	38.478	0.000	0.000	0.000	0.000	0.000	0.000
95	A	106	GLU	-1	-0.982	-0.981	37.955	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	107	LYS	1	0.903	0.953	32.357	0.033	0.033	0.000	0.000	0.000	0.000
97	A	108	ILE	0	0.094	0.050	34.998	0.001	0.001	0.000	0.000	0.000	0.000
98	A	109	ARG	1	0.803	0.895	36.519	0.014	0.014	0.000	0.000	0.000	0.000
99	A	110	ASN	0	-0.043	-0.030	32.957	0.001	0.001	0.000	0.000	0.000	0.000
100	A	111	GLY	0	0.055	0.026	32.095	0.003	0.003	0.000	0.000	0.000	0.000
101	A	112	TYR	0	0.040	0.006	32.721	0.001	0.001	0.000	0.000	0.000	0.000
102	A	113	MET	0	-0.046	-0.021	35.335	0.003	0.003	0.000	0.000	0.000	0.000
103	A	114	ARG	1	0.944	0.981	26.789	0.024	0.024	0.000	0.000	0.000	0.000
104	A	115	ALA	0	0.011	0.011	30.595	0.003	0.003	0.000	0.000	0.000	0.000
105	A	116	LEU	0	0.013	0.016	31.635	0.004	0.004	0.000	0.000	0.000	0.000
106	A	117	GLN	0	-0.011	0.005	32.884	0.004	0.004	0.000	0.000	0.000	0.000
107	A	118	THR	0	-0.071	-0.022	27.368	0.007	0.007	0.000	0.000	0.000	0.000
108	A	119	PRO	0	-0.051	-0.036	29.534	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	120	MET	0	-0.051	-0.003	27.904	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	121	GLY	0	0.034	0.023	28.445	0.001	0.001	0.000	0.000	0.000	0.000
111	A	122	SER	0	-0.010	-0.028	30.245	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	123	LEU	0	0.030	0.031	32.183	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	124	SER	0	-0.010	-0.029	34.122	0.001	0.001	0.000	0.000	0.000	0.000
114	A	125	GLU	-1	-0.982	-0.984	34.948	-0.029	-0.029	0.000	0.000	0.000	0.000
115	A	126	LEU	0	0.064	0.027	31.139	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	127	TRP	0	-0.021	0.002	35.841	0.001	0.001	0.000	0.000	0.000	0.000
117	A	128	LYS	1	0.928	0.961	39.026	0.018	0.018	0.000	0.000	0.000	0.000
118	A	129	ASP	-1	-0.917	-0.951	36.548	-0.029	-0.029	0.000	0.000	0.000	0.000
119	A	130	PHE	0	-0.004	-0.011	38.520	0.000	0.000	0.000	0.000	0.000	0.000
120	A	131	GLU	-1	-0.933	-0.970	40.121	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	132	ASN	0	-0.034	-0.040	42.687	0.002	0.002	0.000	0.000	0.000	0.000
122	A	133	PHE	0	-0.023	0.000	41.140	0.000	0.000	0.000	0.000	0.000	0.000
123	A	134	GLU	-1	-0.726	-0.869	42.805	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	135	LEU	0	-0.105	-0.048	45.327	0.001	0.001	0.000	0.000	0.000	0.000
125	A	136	GLU	-1	-1.014	-0.999	46.278	-0.021	-0.021	0.000	0.000	0.000	0.000
126	A	137	LEU	0	0.013	0.028	44.195	0.000	0.000	0.000	0.000	0.000	0.000
127	A	138	ASN	0	-0.028	-0.022	48.583	0.002	0.002	0.000	0.000	0.000	0.000
128	A	139	LYS	1	1.007	1.001	50.754	0.013	0.013	0.000	0.000	0.000	0.000
129	A	140	ILE	0	-0.035	-0.002	52.745	0.001	0.001	0.000	0.000	0.000	0.000
130	A	141	THR	0	0.007	-0.017	51.062	0.001	0.001	0.000	0.000	0.000	0.000
131	A	142	GLY	0	0.105	0.062	48.113	0.001	0.001	0.000	0.000	0.000	0.000
132	A	143	LYS	1	0.987	0.985	47.981	0.003	0.003	0.000	0.000	0.000	0.000
133	A	144	LYS	1	0.826	0.922	49.698	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	145	ILE	0	-0.009	0.008	44.281	0.001	0.001	0.000	0.000	0.000	0.000
135	A	146	VAL	0	0.064	0.030	44.481	0.001	0.001	0.000	0.000	0.000	0.000
136	A	147	GLY	0	-0.028	-0.013	45.341	0.001	0.001	0.000	0.000	0.000	0.000
137	A	148	ASP	-1	-0.874	-0.948	46.060	0.004	0.004	0.000	0.000	0.000	0.000
138	A	149	THR	0	-0.040	-0.025	41.176	0.001	0.001	0.000	0.000	0.000	0.000
139	A	150	LEU	0	-0.002	0.007	41.582	0.001	0.001	0.000	0.000	0.000	0.000
140	A	151	PRO	0	0.004	-0.001	42.396	0.001	0.001	0.000	0.000	0.000	0.000
141	A	152	ILE	0	0.002	0.009	37.372	0.003	0.003	0.000	0.000	0.000	0.000
142	A	153	PHE	0	0.044	0.034	37.290	0.002	0.002	0.000	0.000	0.000	0.000
143	A	154	GLN	0	-0.013	-0.019	37.945	0.002	0.002	0.000	0.000	0.000	0.000
144	A	155	SER	0	0.006	0.012	37.780	0.002	0.002	0.000	0.000	0.000	0.000
145	A	156	SER	0	-0.023	-0.038	33.783	0.005	0.005	0.000	0.000	0.000	0.000
146	A	157	PHE	0	-0.020	-0.010	34.291	0.001	0.001	0.000	0.000	0.000	0.000
147	A	158	GLN	0	0.003	-0.012	36.025	0.003	0.003	0.000	0.000	0.000	0.000
148	A	159	ARG	1	0.944	0.976	31.522	-0.029	-0.029	0.000	0.000	0.000	0.000
149	A	160	TYR	0	0.027	0.034	28.116	0.004	0.004	0.000	0.000	0.000	0.000
150	A	161	GLN	0	-0.053	-0.012	32.180	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	162	GLN	0	0.014	0.003	33.659	0.003	0.003	0.000	0.000	0.000	0.000
152	A	163	ILE	0	0.028	0.024	27.105	0.004	0.004	0.000	0.000	0.000	0.000
153	A	164	GLN	0	-0.009	-0.014	28.585	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	165	PRO	0	-0.041	-0.027	29.213	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	166	LEU	0	-0.023	0.000	26.688	0.002	0.002	0.000	0.000	0.000	0.000
156	A	167	ILE	0	-0.014	0.000	23.392	0.004	0.004	0.000	0.000	0.000	0.000
157	A	168	ARG	1	0.947	0.958	24.770	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	169	GLY	0	0.012	0.024	26.830	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	170	TRP	0	-0.022	-0.016	17.882	0.015	0.015	0.000	0.000	0.000	0.000
160	A	171	SER	0	0.048	0.015	21.372	0.002	0.002	0.000	0.000	0.000	0.000
161	A	172	VAL	0	0.088	0.051	18.475	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	173	LYS	1	0.980	0.999	21.038	-0.081	-0.081	0.000	0.000	0.000	0.000
163	A	174	ASN	0	-0.067	-0.054	24.646	0.001	0.001	0.000	0.000	0.000	0.000
164	A	175	ALA	0	0.052	0.038	20.378	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	176	ALA	0	-0.031	-0.030	22.476	0.002	0.002	0.000	0.000	0.000	0.000
166	A	177	ARG	1	0.963	0.983	23.971	-0.080	-0.080	0.000	0.000	0.000	0.000
167	A	178	LEU	0	-0.004	0.001	22.918	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	179	ILE	0	-0.021	-0.014	20.444	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	180	ASP	-1	-0.824	-0.924	25.072	0.112	0.112	0.000	0.000	0.000	0.000
170	A	181	LEU	0	-0.022	-0.004	28.490	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	182	GLU	-1	-0.822	-0.908	26.552	0.052	0.052	0.000	0.000	0.000	0.000
172	A	183	MET	0	-0.042	-0.014	26.851	0.001	0.001	0.000	0.000	0.000	0.000
173	A	184	GLU	-1	-0.931	-0.948	29.435	0.070	0.070	0.000	0.000	0.000	0.000
174	A	185	ASN	0	-0.054	0.001	32.033	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	186	GLY	0	0.064	0.023	33.278	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	187	MET	0	-0.066	-0.037	33.991	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	188	LYS	1	0.911	0.970	35.788	-0.042	-0.042	0.000	0.000	0.000	0.000
178	A	189	LEU	0	-0.014	-0.001	29.487	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	190	GLY	0	0.040	0.020	33.576	0.003	0.003	0.000	0.000	0.000	0.000
180	A	191	GLY	0	0.048	0.006	31.857	0.003	0.003	0.000	0.000	0.000	0.000
181	A	192	ARG	1	0.932	0.957	27.248	-0.084	-0.084	0.000	0.000	0.000	0.000
182	A	193	PRO	0	0.052	0.021	27.512	0.005	0.005	0.000	0.000	0.000	0.000
183	A	194	HIS	0	-0.023	-0.024	27.678	0.001	0.001	0.000	0.000	0.000	0.000
184	A	195	GLU	-1	-0.806	-0.904	24.183	0.135	0.135	0.000	0.000	0.000	0.000
185	A	196	SER	0	-0.052	-0.021	23.244	0.016	0.016	0.000	0.000	0.000	0.000
186	A	197	ARG	1	0.829	0.892	22.624	-0.050	-0.050	0.000	0.000	0.000	0.000
187	A	198	MET	0	-0.030	-0.008	22.998	0.000	0.000	0.000	0.000	0.000	0.000
188	A	199	HIS	0	0.002	0.054	19.093	0.039	0.039	0.000	0.000	0.000	0.000
189	A	200	PHE	0	-0.008	0.018	18.140	0.024	0.024	0.000	0.000	0.000	0.000
190	A	201	ILE	0	0.028	0.003	18.366	0.004	0.004	0.000	0.000	0.000	0.000
191	A	202	HIS	0	0.009	-0.006	17.636	0.018	0.018	0.000	0.000	0.000	0.000
192	A	203	ASN	0	-0.042	-0.022	14.016	0.113	0.113	0.000	0.000	0.000	0.000
193	A	204	TYR	0	0.056	0.056	13.755	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	205	ILE	0	-0.039	-0.030	15.157	-0.016	-0.016	0.000	0.000	0.000	0.000
195	A	206	LEU	0	-0.025	0.000	11.490	0.015	0.015	0.000	0.000	0.000	0.000
196	A	207	ASP	-1	-0.867	-0.937	10.096	-0.029	-0.029	0.000	0.000	0.000	0.000
197	A	208	SER	0	0.012	0.017	11.157	-0.057	-0.057	0.000	0.000	0.000	0.000
198	A	209	PHE	0	-0.074	-0.036	13.792	-0.034	-0.034	0.000	0.000	0.000	0.000
199	A	210	TYR	0	0.040	0.014	8.023	0.082	0.082	0.000	0.000	0.000	0.000
200	A	211	TYR	0	0.054	0.045	9.685	0.202	0.202	0.000	0.000	0.000	0.000
201	A	212	ALA	0	-0.044	-0.014	11.057	-0.030	-0.030	0.000	0.000	0.000	0.000
202	A	213	GLU	-1	-0.797	-0.883	14.483	0.338	0.338	0.000	0.000	0.000	0.000
203	A	214	GLU	-1	-0.796	-0.918	15.391	0.273	0.273	0.000	0.000	0.000	0.000
204	A	215	VAL	0	-0.025	-0.003	14.011	-0.020	-0.020	0.000	0.000	0.000	0.000
205	A	216	TYR	0	-0.036	-0.053	9.320	0.079	0.079	0.000	0.000	0.000	0.000
206	A	217	PHE	0	-0.001	0.013	15.210	-0.022	-0.022	0.000	0.000	0.000	0.000
207	A	218	PHE	0	-0.007	-0.015	18.754	-0.024	-0.024	0.000	0.000	0.000	0.000
208	A	219	TYR	0	-0.023	-0.070	15.187	-0.014	-0.014	0.000	0.000	0.000	0.000
209	A	220	SER	0	0.021	-0.013	17.871	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	221	GLU	-1	-0.806	-0.844	19.319	0.186	0.186	0.000	0.000	0.000	0.000
211	A	222	TYR	0	-0.019	-0.005	21.521	-0.022	-0.022	0.000	0.000	0.000	0.000
212	A	223	LEU	0	-0.028	-0.021	17.982	-0.013	-0.013	0.000	0.000	0.000	0.000
213	A	224	ILE	0	-0.038	-0.022	22.360	-0.017	-0.017	0.000	0.000	0.000	0.000
214	A	225	GLY	0	-0.003	0.009	24.544	-0.014	-0.014	0.000	0.000	0.000	0.000
215	A	226	ILE	0	-0.063	-0.014	23.500	-0.014	-0.014	0.000	0.000	0.000	0.000
216	A	227	GLY	0	0.000	0.002	27.161	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	228	GLN	0	-0.067	-0.047	22.064	0.018	0.018	0.000	0.000	0.000	0.000
218	A	229	LYS	1	0.998	0.990	21.691	-0.181	-0.181	0.000	0.000	0.000	0.000
219	A	230	GLU	-1	-0.892	-0.946	20.404	0.282	0.282	0.000	0.000	0.000	0.000
220	A	231	LYS	1	0.875	0.946	15.003	-0.327	-0.327	0.000	0.000	0.000	0.000
221	A	232	ALA	0	0.022	0.011	16.681	0.060	0.060	0.000	0.000	0.000	0.000
222	A	233	LYS	1	0.930	0.973	16.952	-0.265	-0.265	0.000	0.000	0.000	0.000
223	A	234	LYS	1	0.982	0.994	13.386	-0.383	-0.383	0.000	0.000	0.000	0.000
224	A	235	VAL	0	-0.063	-0.013	12.286	0.149	0.149	0.000	0.000	0.000	0.000
225	A	236	VAL	0	0.018	0.003	12.364	0.116	0.116	0.000	0.000	0.000	0.000
226	A	237	GLU	-1	-0.859	-0.914	12.253	0.607	0.607	0.000	0.000	0.000	0.000
227	A	238	ARG	1	0.880	0.949	2.856	-9.768	-7.774	0.132	-1.050	-1.076	0.011
228	A	239	GLY	0	0.053	0.000	8.411	0.240	0.240	0.000	0.000	0.000	0.000
229	A	240	ILE	0	-0.061	-0.026	10.715	-0.045	-0.045	0.000	0.000	0.000	0.000
230	A	241	GLU	-1	-0.967	-0.977	6.197	1.056	1.056	0.000	0.000	0.000	0.000
231	A	242	MET	0	-0.137	-0.062	2.902	-0.001	0.549	0.084	-0.217	-0.416	0.001
232	A	243	SER	0	-0.045	-0.014	7.629	-0.202	-0.202	0.000	0.000	0.000	0.000
233	A	244	ASP	-1	-0.885	-0.952	11.040	0.424	0.424	0.000	0.000	0.000	0.000
234	A	245	GLY	0	0.019	0.022	13.196	-0.073	-0.073	0.000	0.000	0.000	0.000
235	A	246	MET	0	-0.055	-0.032	15.972	0.027	0.027	0.000	0.000	0.000	0.000
236	A	247	PHE	0	0.034	0.018	18.468	-0.013	-0.013	0.000	0.000	0.000	0.000
237	A	248	LEU	0	-0.009	0.000	13.707	-0.015	-0.015	0.000	0.000	0.000	0.000
238	A	249	SER	0	0.024	0.010	16.194	0.010	0.010	0.000	0.000	0.000	0.000
239	A	250	LEU	0	-0.012	-0.005	17.935	-0.022	-0.022	0.000	0.000	0.000	0.000
240	A	251	TYR	0	-0.099	-0.087	18.823	-0.009	-0.009	0.000	0.000	0.000	0.000
241	A	252	TYR	0	-0.055	-0.081	16.871	-0.035	-0.035	0.000	0.000	0.000	0.000
242	A	253	GLY	0	0.057	0.038	19.869	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	254	LEU	0	-0.033	-0.013	22.526	-0.019	-0.019	0.000	0.000	0.000	0.000
244	A	255	VAL	0	-0.024	-0.003	22.731	-0.019	-0.019	0.000	0.000	0.000	0.000
245	A	256	MET	0	-0.090	-0.055	19.186	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	257	ASP	-1	-0.843	-0.852	22.678	0.160	0.160	0.000	0.000	0.000	0.000
247	A	258	GLU	-1	-0.841	-0.929	20.200	0.273	0.273	0.000	0.000	0.000	0.000
248	A	259	GLU	-1	-0.814	-0.910	22.578	0.153	0.153	0.000	0.000	0.000	0.000
249	A	260	ALA	0	0.005	-0.013	21.348	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	261	VAL	0	0.025	0.028	17.798	0.002	0.002	0.000	0.000	0.000	0.000
251	A	262	TYR	0	0.038	0.012	20.429	0.004	0.004	0.000	0.000	0.000	0.000
252	A	263	GLY	0	0.005	-0.005	23.258	-0.010	-0.010	0.000	0.000	0.000	0.000
253	A	264	ASP	-1	-0.872	-0.926	17.549	0.276	0.276	0.000	0.000	0.000	0.000
254	A	265	LEU	0	-0.036	-0.026	17.845	0.010	0.010	0.000	0.000	0.000	0.000
255	A	266	LYS	1	0.939	0.971	19.873	-0.134	-0.134	0.000	0.000	0.000	0.000
256	A	267	ARG	1	0.878	0.955	18.399	-0.232	-0.232	0.000	0.000	0.000	0.000
257	A	268	LYS	1	0.972	0.997	13.265	-0.466	-0.466	0.000	0.000	0.000	0.000
258	A	269	TYR	0	0.022	0.009	18.511	0.000	0.000	0.000	0.000	0.000	0.000
259	A	270	SER	0	-0.083	-0.053	21.688	-0.023	-0.023	0.000	0.000	0.000	0.000
260	A	281	PHE	0	0.050	0.012	22.925	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	282	SER	0	0.011	-0.010	25.815	0.005	0.005	0.000	0.000	0.000	0.000
262	A	283	LYS	1	0.988	0.999	27.848	-0.089	-0.089	0.000	0.000	0.000	0.000
263	A	284	GLU	-1	-0.822	-0.907	22.793	0.146	0.146	0.000	0.000	0.000	0.000
264	A	285	LEU	0	-0.006	-0.001	24.833	0.008	0.008	0.000	0.000	0.000	0.000
265	A	286	ASP	-1	-0.823	-0.920	26.734	0.099	0.099	0.000	0.000	0.000	0.000
266	A	287	LEU	0	-0.001	-0.006	25.085	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	288	LEU	0	-0.004	0.008	22.810	0.005	0.005	0.000	0.000	0.000	0.000
268	A	289	ARG	1	0.901	0.959	25.671	-0.108	-0.108	0.000	0.000	0.000	0.000
269	A	290	ILE	0	0.010	0.002	29.110	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	291	ASN	0	-0.027	-0.030	26.214	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	292	HIS	0	-0.028	0.012	27.092	0.004	0.004	0.000	0.000	0.000	0.000
272	A	293	LEU	0	-0.025	-0.023	28.219	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	294	ASN	0	0.015	0.003	29.494	-0.013	-0.013	0.000	0.000	0.000	0.000
274	A	295	TYR	0	-0.047	-0.017	26.978	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	296	VAL	0	0.010	0.002	29.683	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	297	LEU	0	-0.027	0.004	32.480	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	298	LYS	1	0.857	0.926	31.821	-0.122	-0.122	0.000	0.000	0.000	0.000
278	A	299	LYS	1	0.812	0.893	29.771	-0.148	-0.148	0.000	0.000	0.000	0.000
279	A	300	ARG	1	0.837	0.885	30.453	-0.130	-0.130	0.000	0.000	0.000	0.000
280	A	301	GLY	0	0.043	0.041	36.384	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	302	LEU	0	0.033	-0.022	38.162	0.002	0.002	0.000	0.000	0.000	0.000
282	A	303	GLU	-1	-0.947	-0.962	40.487	0.065	0.065	0.000	0.000	0.000	0.000
283	A	304	LEU	0	-0.002	-0.005	36.423	0.000	0.000	0.000	0.000	0.000	0.000
284	A	305	PHE	0	-0.002	0.000	35.266	0.003	0.003	0.000	0.000	0.000	0.000
285	A	306	ARG	1	0.825	0.865	37.049	-0.068	-0.068	0.000	0.000	0.000	0.000
286	A	307	LYS	1	0.928	0.980	37.486	-0.082	-0.082	0.000	0.000	0.000	0.000
287	A	308	LEU	0	0.042	0.034	31.169	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	309	PHE	0	0.021	-0.014	35.541	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	310	ILE	0	-0.069	-0.037	37.176	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	311	GLU	-1	-0.922	-0.961	35.050	0.088	0.088	0.000	0.000	0.000	0.000
291	A	312	LEU	0	-0.012	-0.019	31.222	0.002	0.002	0.000	0.000	0.000	0.000
292	A	313	GLY	0	-0.005	0.015	35.267	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	314	ASN	0	-0.076	-0.120	38.160	0.001	0.001	0.000	0.000	0.000	0.000
294	A	315	GLU	-1	-0.846	-0.898	31.667	0.096	0.096	0.000	0.000	0.000	0.000
295	A	316	GLY	0	-0.083	0.028	34.753	0.000	0.000	0.000	0.000	0.000	0.000
296	A	317	VAL	0	-0.032	-0.009	33.060	0.006	0.006	0.000	0.000	0.000	0.000
297	A	318	GLY	0	0.058	0.020	33.674	-0.007	-0.007	0.000	0.000	0.000	0.000
298	A	319	PRO	0	0.006	-0.021	35.155	0.001	0.001	0.000	0.000	0.000	0.000
299	A	320	HIS	1	0.840	0.908	33.683	-0.091	-0.091	0.000	0.000	0.000	0.000
300	A	321	VAL	0	0.022	0.028	32.607	0.001	0.001	0.000	0.000	0.000	0.000
301	A	322	PHE	0	0.009	0.014	35.323	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	323	ILE	0	0.012	0.013	38.173	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	324	TYR	0	0.001	-0.004	33.777	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	325	CYS	0	-0.011	-0.013	37.136	0.001	0.001	0.000	0.000	0.000	0.000
305	A	326	ALA	0	0.015	0.026	38.896	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	327	PHE	0	0.013	-0.012	38.755	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	328	ILE	0	-0.013	0.020	36.236	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	329	GLU	-1	-0.783	-0.865	40.080	0.068	0.068	0.000	0.000	0.000	0.000
309	A	330	TYR	0	-0.021	-0.011	43.345	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	331	TYR	0	-0.039	-0.027	42.226	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	332	ALA	0	-0.014	0.010	41.507	0.000	0.000	0.000	0.000	0.000	0.000
312	A	333	THR	0	-0.057	-0.039	43.702	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	334	GLY	0	0.037	0.031	47.097	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	335	SER	0	-0.050	-0.018	48.543	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	336	ARG	1	1.003	0.987	49.022	-0.041	-0.041	0.000	0.000	0.000	0.000
316	A	337	ALA	0	0.055	0.026	50.725	0.000	0.000	0.000	0.000	0.000	0.000
317	A	338	THR	0	-0.022	-0.010	45.494	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	339	PRO	0	0.022	0.006	45.321	0.001	0.001	0.000	0.000	0.000	0.000
319	A	340	TYR	0	0.047	0.043	46.289	0.001	0.001	0.000	0.000	0.000	0.000
320	A	341	ASN	0	0.016	-0.007	48.259	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	342	ILE	0	-0.024	0.003	41.550	0.000	0.000	0.000	0.000	0.000	0.000
322	A	343	PHE	0	0.038	0.012	42.615	0.002	0.002	0.000	0.000	0.000	0.000
323	A	344	SER	0	-0.046	-0.023	45.017	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	345	SER	0	-0.035	-0.015	43.914	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	346	GLY	0	0.035	-0.009	42.002	0.000	0.000	0.000	0.000	0.000	0.000
326	A	347	LEU	0	-0.021	-0.023	42.767	0.000	0.000	0.000	0.000	0.000	0.000
327	A	348	LEU	0	-0.039	-0.013	45.326	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	349	LYS	1	0.853	0.941	41.134	-0.059	-0.059	0.000	0.000	0.000	0.000
329	A	350	HIS	0	-0.058	-0.030	37.667	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	351	PRO	0	0.072	0.040	42.525	0.000	0.000	0.000	0.000	0.000	0.000
331	A	352	ASP	-1	-0.892	-0.943	43.687	0.040	0.040	0.000	0.000	0.000	0.000
332	A	353	SER	0	-0.054	-0.033	40.372	0.001	0.001	0.000	0.000	0.000	0.000
333	A	354	THR	0	0.080	0.023	42.677	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	355	LEU	0	-0.006	0.004	37.282	0.000	0.000	0.000	0.000	0.000	0.000
335	A	356	LEU	0	-0.023	-0.008	40.976	0.001	0.001	0.000	0.000	0.000	0.000
336	A	357	LYS	1	0.861	0.944	42.775	-0.044	-0.044	0.000	0.000	0.000	0.000
337	A	358	GLU	-1	-0.784	-0.916	44.334	0.050	0.050	0.000	0.000	0.000	0.000
338	A	359	GLU	-1	-0.848	-0.919	40.609	0.066	0.066	0.000	0.000	0.000	0.000
339	A	360	PHE	0	-0.029	-0.002	44.052	0.000	0.000	0.000	0.000	0.000	0.000
340	A	361	PHE	0	0.023	-0.010	46.489	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	362	LEU	0	-0.011	-0.012	45.777	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	363	PHE	0	-0.047	-0.015	45.581	0.000	0.000	0.000	0.000	0.000	0.000
343	A	364	LEU	0	0.000	-0.003	47.556	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	365	LEU	0	0.030	0.013	51.059	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	366	ARG	1	0.896	0.961	44.441	-0.058	-0.058	0.000	0.000	0.000	0.000
346	A	367	ILE	0	-0.048	-0.007	48.691	0.000	0.000	0.000	0.000	0.000	0.000
347	A	368	GLY	0	0.012	0.011	51.602	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	369	ASP	-1	-0.913	-0.966	53.505	0.041	0.041	0.000	0.000	0.000	0.000
349	A	370	GLU	-1	-0.808	-0.852	55.368	0.032	0.032	0.000	0.000	0.000	0.000
350	A	371	GLU	-1	-0.935	-0.972	57.924	0.034	0.034	0.000	0.000	0.000	0.000
351	A	372	ASN	0	0.016	0.007	54.418	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	373	ALA	0	0.014	0.000	53.890	0.000	0.000	0.000	0.000	0.000	0.000
353	A	374	ARG	1	0.868	0.918	54.878	-0.031	-0.031	0.000	0.000	0.000	0.000
354	A	375	ALA	0	-0.002	-0.002	57.760	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	376	LEU	0	-0.027	-0.009	49.938	0.000	0.000	0.000	0.000	0.000	0.000
356	A	377	PHE	0	0.022	-0.004	53.870	0.000	0.000	0.000	0.000	0.000	0.000
357	A	378	LYS	1	0.935	0.961	54.995	-0.028	-0.028	0.000	0.000	0.000	0.000
358	A	379	ARG	1	0.904	0.949	51.118	-0.040	-0.040	0.000	0.000	0.000	0.000
359	A	380	LEU	0	-0.039	0.014	49.720	0.000	0.000	0.000	0.000	0.000	0.000
360	A	381	GLU	-1	-0.797	-0.884	50.110	0.036	0.036	0.000	0.000	0.000	0.000
361	A	382	LYS	1	0.855	0.909	50.650	-0.031	-0.031	0.000	0.000	0.000	0.000
362	A	383	THR	0	0.015	0.008	45.963	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	384	SER	0	0.053	0.003	49.301	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	385	ARG	1	0.968	1.004	43.529	-0.052	-0.052	0.000	0.000	0.000	0.000
365	A	386	MET	0	-0.037	0.008	48.656	0.000	0.000	0.000	0.000	0.000	0.000
366	A	387	TRP	0	0.040	0.012	51.092	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	388	ASP	-1	-0.828	-0.913	52.417	0.033	0.033	0.000	0.000	0.000	0.000
368	A	389	SER	0	-0.017	-0.006	50.908	0.000	0.000	0.000	0.000	0.000	0.000
369	A	390	MET	0	-0.020	-0.002	53.412	0.000	0.000	0.000	0.000	0.000	0.000
370	A	391	ILE	0	-0.022	-0.006	56.233	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	392	GLU	-1	-0.971	-0.981	54.367	0.036	0.036	0.000	0.000	0.000	0.000
372	A	393	TYR	0	-0.071	-0.110	56.450	0.000	0.000	0.000	0.000	0.000	0.000
373	A	394	GLU	-1	-0.791	-0.885	58.326	0.028	0.028	0.000	0.000	0.000	0.000
374	A	395	PHE	0	-0.053	-0.031	61.407	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	396	MET	0	-0.076	-0.025	57.761	0.000	0.000	0.000	0.000	0.000	0.000
376	A	397	VAL	0	-0.030	-0.018	60.565	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	398	GLY	0	0.008	0.021	63.286	0.000	0.000	0.000	0.000	0.000	0.000
378	A	399	SER	0	-0.031	-0.017	64.787	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	400	MET	0	0.014	-0.024	66.614	0.000	0.000	0.000	0.000	0.000	0.000
380	A	401	GLU	-1	-0.967	-0.977	68.311	0.021	0.021	0.000	0.000	0.000	0.000
381	A	402	LEU	0	0.045	0.017	65.006	0.000	0.000	0.000	0.000	0.000	0.000
382	A	403	PHE	0	0.023	0.011	61.924	0.000	0.000	0.000	0.000	0.000	0.000
383	A	404	ARG	1	0.903	0.944	64.050	-0.020	-0.020	0.000	0.000	0.000	0.000
384	A	405	GLU	-1	-0.857	-0.910	65.316	0.023	0.023	0.000	0.000	0.000	0.000
385	A	406	LEU	0	-0.053	-0.014	59.468	0.000	0.000	0.000	0.000	0.000	0.000
386	A	407	VAL	0	-0.025	-0.015	61.209	0.000	0.000	0.000	0.000	0.000	0.000
387	A	408	ASP	-1	-0.903	-0.951	62.332	0.021	0.021	0.000	0.000	0.000	0.000
388	A	409	GLN	0	0.010	-0.005	60.806	0.001	0.001	0.000	0.000	0.000	0.000
389	A	410	LYS	1	0.845	0.935	54.474	-0.031	-0.031	0.000	0.000	0.000	0.000
390	A	411	MET	0	-0.065	-0.037	58.619	0.000	0.000	0.000	0.000	0.000	0.000
391	A	412	ASP	-1	-0.901	-0.952	60.797	0.022	0.022	0.000	0.000	0.000	0.000
392	A	413	ALA	0	-0.057	-0.039	56.407	0.000	0.000	0.000	0.000	0.000	0.000
393	A	414	ILE	0	-0.072	-0.042	55.531	0.001	0.001	0.000	0.000	0.000	0.000
394	A	415	LYS	1	0.940	0.978	56.987	-0.020	-0.020	0.000	0.000	0.000	0.000
395	A	416	ALA	0	-0.043	-0.023	58.684	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	417	ASP	-1	-0.933	-0.948	53.588	0.025	0.025	0.000	0.000	0.000	0.000
397	A	418	ALA	0	-0.015	-0.010	53.626	0.001	0.001	0.000	0.000	0.000	0.000
398	A	419	ILE	0	-0.113	-0.048	50.132	0.002	0.002	0.000	0.000	0.000	0.000
399	A	420	LEU	0	-0.037	-0.023	46.896	0.000	0.000	0.000	0.000	0.000	0.000
400	A	421	PRO	0	0.028	-0.004	44.247	0.000	0.000	0.000	0.000	0.000	0.000
401	A	422	PRO	0	-0.001	-0.006	43.945	0.002	0.002	0.000	0.000	0.000	0.000
402	A	423	LEU	0	-0.024	0.003	40.224	0.002	0.002	0.000	0.000	0.000	0.000
403	A	424	PRO	0	-0.023	-0.001	36.425	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	425	PRO	0	0.047	0.020	37.856	0.001	0.001	0.000	0.000	0.000	0.000
405	A	426	ARG	1	0.857	0.886	36.352	-0.067	-0.067	0.000	0.000	0.000	0.000
406	A	427	GLU	-1	-0.873	-0.931	31.298	0.084	0.084	0.000	0.000	0.000	0.000
407	A	428	HIS	1	0.849	0.930	33.527	-0.072	-0.072	0.000	0.000	0.000	0.000
408	A	429	ASN	0	0.048	0.040	30.731	-0.003	-0.003	0.000	0.000	0.000	0.000
409	A	430	VAL	0	0.030	0.013	32.429	-0.006	-0.006	0.000	0.000	0.000	0.000
410	A	431	GLN	0	0.014	0.006	32.690	0.007	0.007	0.000	0.000	0.000	0.000
411	A	432	MET	0	-0.060	-0.013	28.067	-0.004	-0.004	0.000	0.000	0.000	0.000
412	A	433	GLU	-1	-0.917	-0.974	30.490	0.073	0.073	0.000	0.000	0.000	0.000
413	A	434	GLY	0	0.026	0.012	29.164	0.006	0.006	0.000	0.000	0.000	0.000
414	A	435	ILE	0	-0.024	-0.006	23.194	0.006	0.006	0.000	0.000	0.000	0.000
415	A	436	LEU	0	0.039	0.010	23.389	0.011	0.011	0.000	0.000	0.000	0.000
416	A	437	GLY	0	0.013	-0.004	25.488	0.005	0.005	0.000	0.000	0.000	0.000
417	A	438	ARG	1	0.932	0.957	26.307	-0.129	-0.129	0.000	0.000	0.000	0.000
418	A	439	TYR	0	-0.042	-0.047	20.247	-0.007	-0.007	0.000	0.000	0.000	0.000
419	A	440	HIS	0	0.007	-0.027	24.409	0.004	0.004	0.000	0.000	0.000	0.000
420	A	441	CYS	0	0.004	0.036	27.023	-0.006	-0.006	0.000	0.000	0.000	0.000
421	A	442	PHE	0	-0.009	0.011	24.599	-0.002	-0.002	0.000	0.000	0.000	0.000
422	A	443	LEU	0	-0.001	0.001	23.029	0.001	0.001	0.000	0.000	0.000	0.000
423	A	444	ASP	-1	-0.922	-0.974	25.671	0.120	0.120	0.000	0.000	0.000	0.000
424	A	445	SER	0	-0.122	-0.059	28.710	-0.009	-0.009	0.000	0.000	0.000	0.000
425	A	446	PHE	0	-0.023	-0.016	22.888	-0.002	-0.002	0.000	0.000	0.000	0.000
426	A	447	ASN	0	0.033	0.015	26.335	0.004	0.004	0.000	0.000	0.000	0.000
427	A	448	PHE	0	0.019	0.015	28.693	-0.008	-0.008	0.000	0.000	0.000	0.000
428	A	449	LEU	0	-0.023	-0.010	32.099	-0.003	-0.003	0.000	0.000	0.000	0.000
429	A	450	ASP	-1	-0.875	-0.923	33.139	0.087	0.087	0.000	0.000	0.000	0.000
430	A	451	LEU	0	-0.039	-0.017	29.104	0.001	0.001	0.000	0.000	0.000	0.000
431	A	452	LYS	1	0.870	0.919	26.730	-0.105	-0.105	0.000	0.000	0.000	0.000
432	A	453	ILE	0	0.010	0.001	20.867	0.002	0.002	0.000	0.000	0.000	0.000
433	A	454	ARG	1	0.909	0.956	20.956	-0.157	-0.157	0.000	0.000	0.000	0.000
434	A	455	ASP	-1	-0.755	-0.890	14.774	0.390	0.390	0.000	0.000	0.000	0.000
435	A	456	ASN	0	-0.006	-0.020	17.378	-0.030	-0.030	0.000	0.000	0.000	0.000
436	A	457	SER	0	-0.049	-0.006	13.557	-0.015	-0.015	0.000	0.000	0.000	0.000
437	A	458	ARG	1	0.827	0.928	15.043	-0.284	-0.284	0.000	0.000	0.000	0.000
438	A	459	LEU	0	-0.005	0.002	17.276	-0.013	-0.013	0.000	0.000	0.000	0.000
439	A	460	LEU	0	-0.013	-0.018	19.611	-0.004	-0.004	0.000	0.000	0.000	0.000
440	A	461	ASP	-1	-0.893	-0.958	22.881	0.074	0.074	0.000	0.000	0.000	0.000
441	A	462	GLU	-1	-0.952	-0.972	26.509	0.056	0.056	0.000	0.000	0.000	0.000
442	A	463	PHE	0	-0.074	-0.049	23.434	-0.003	-0.003	0.000	0.000	0.000	0.000
443	A	464	MET	0	-0.038	-0.005	25.361	-0.002	-0.002	0.000	0.000	0.000	0.000
444	A	465	GLU	-1	-1.025	-0.992	25.096	0.085	0.085	0.000	0.000	0.000	0.000

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