FMO DATABASE

FMODB ID: VR871

Calculation Name: 3U0R-A-Xray320

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3U0R

Chain ID: A

ChEMBL ID:

UniProt ID: Q9BZZ5

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	435
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-7085120.14536
FMO2-HF: Nuclear repulsion	6914987.223143
FMO2-HF: Total energy	-170132.922217
FMO2-MP2: Total energy	-170634.80963

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:1:ACE )

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

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.
26.846	-3.156	43.327	-6.022	-7.3	-0.025

Interaction energy analysis for fragmet #1(A:1:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.095 / q_NPA : -0.045

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	3	THR	0	0.070	0.035	3.151	0.469	1.491	0.043	-0.522	-0.542	0.002
4	A	4	VAL	0	0.015	-0.008	4.136	0.460	0.621	0.001	-0.036	-0.126	0.000
5	A	5	GLU	-1	-0.968	-0.968	6.363	0.350	0.350	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.927	-0.965	4.118	0.383	0.439	0.000	-0.016	-0.040	0.000
7	A	7	LEU	0	-0.011	0.064	2.022	7.183	-4.163	23.271	-8.922	-3.003	-0.015
8	A	8	TYR	0	-0.006	-0.007	4.591	-0.269	-0.227	0.000	-0.019	-0.023	0.000
9	A	9	ARG	1	0.979	0.995	8.101	-0.341	-0.341	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.013	-0.035	5.751	-0.234	-0.234	0.000	0.000	0.000	0.000
11	A	11	TYR	0	0.023	0.018	8.116	-0.122	-0.122	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.004	-0.003	9.883	-0.100	-0.100	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.004	0.014	10.219	-0.044	-0.044	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.046	-0.022	10.338	-0.061	-0.061	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.052	-0.025	13.426	-0.058	-0.058	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.908	-0.966	15.643	0.200	0.200	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.043	-0.012	16.719	-0.032	-0.032	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.015	-0.001	18.427	-0.031	-0.031	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.933	-0.984	20.134	0.152	0.152	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.072	-0.040	20.651	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.004	0.023	15.355	0.016	0.016	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.035	0.010	16.369	0.036	0.036	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.133	-0.054	18.015	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	24	HIS	0	0.012	-0.004	13.360	-0.026	-0.026	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.937	0.963	12.730	-0.186	-0.186	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.908	-0.944	11.178	0.521	0.521	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.039	0.010	8.576	0.168	0.168	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.042	-0.041	7.440	0.420	0.420	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.010	-0.006	7.115	0.115	0.115	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.006	0.008	3.424	-0.062	0.136	0.037	-0.095	-0.140	0.000
31	A	31	ILE	0	-0.029	-0.031	2.841	1.445	2.662	0.475	-0.569	-1.122	-0.005
32	A	32	LEU	0	-0.020	-0.006	4.226	-0.096	-0.023	0.001	-0.052	-0.022	0.000
33	A	33	ASP	-1	-0.863	-0.931	3.085	-0.114	0.084	0.093	-0.218	-0.073	-0.001
34	A	34	GLY	0	-0.025	-0.011	1.959	4.321	-4.126	18.724	-8.426	-1.851	0.005
35	A	35	VAL	0	-0.077	-0.022	2.444	11.546	-2.031	0.680	12.948	-0.050	-0.011
36	A	36	LYS	1	0.895	0.940	5.048	0.291	0.291	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.019	0.014	5.215	-0.103	-0.103	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.050	0.025	6.029	0.636	0.636	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.020	-0.009	7.867	-0.070	-0.070	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.920	0.946	9.259	0.491	0.491	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.868	-0.929	3.862	-1.181	-0.917	0.002	-0.079	-0.187	0.000
42	A	42	LYS	1	0.919	0.967	5.079	0.885	0.962	0.000	-0.006	-0.071	0.000
43	A	43	ARG	1	0.888	0.934	6.901	0.471	0.471	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.032	-0.001	5.604	0.124	0.124	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.063	0.045	4.324	0.181	0.241	0.000	-0.010	-0.050	0.000
46	A	46	ALA	0	0.026	0.007	6.046	0.051	0.051	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.074	-0.045	9.247	0.003	0.003	0.000	0.000	0.000	0.000
48	A	48	PHE	0	-0.035	-0.048	6.357	-0.057	-0.057	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.042	0.028	6.865	0.037	0.037	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.007	0.031	9.669	-0.040	-0.040	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.857	0.951	12.407	-0.318	-0.318	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.002	-0.024	10.802	-0.046	-0.046	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.041	0.051	13.914	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.909	0.948	14.782	-0.233	-0.233	0.000	0.000	0.000	0.000
55	A	55	HIS	0	-0.029	-0.017	16.172	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	56	PHE	0	-0.009	0.007	13.929	0.010	0.010	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.053	0.044	16.556	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.853	-0.953	16.383	0.257	0.257	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.032	-0.037	11.325	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.024	0.022	14.248	0.014	0.014	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.861	-0.938	15.912	0.127	0.127	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.043	-0.036	11.537	-0.024	-0.024	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.022	0.006	11.507	0.010	0.010	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.008	-0.002	12.552	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	65	ASN	0	0.026	0.009	14.207	-0.034	-0.034	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.046	0.045	9.032	-0.029	-0.029	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.008	-0.013	11.076	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.037	-0.047	12.304	-0.042	-0.042	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.847	-0.903	11.611	-0.058	-0.058	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.079	-0.038	8.283	-0.044	-0.044	0.000	0.000	0.000	0.000
71	A	71	CYS	0	-0.109	-0.062	12.395	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.933	-0.960	15.612	-0.047	-0.047	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.786	-0.863	12.410	-0.310	-0.310	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.840	-0.906	14.589	-0.224	-0.224	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.915	-0.972	14.674	-0.178	-0.178	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.064	0.029	16.141	0.011	0.011	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.122	-0.059	16.267	0.016	0.016	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.046	-0.010	10.497	0.019	0.019	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.845	0.927	13.736	0.123	0.123	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.850	0.916	16.186	0.084	0.084	0.000	0.000	0.000	0.000
81	A	81	GLN	0	-0.080	-0.036	12.336	0.044	0.044	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.049	0.020	12.744	0.036	0.036	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.047	0.007	14.124	0.027	0.027	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.850	0.940	17.460	-0.057	-0.057	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.839	-0.931	14.508	0.148	0.148	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.033	0.018	16.912	0.020	0.020	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.009	-0.011	18.445	0.005	0.005	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.088	-0.044	16.729	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.023	0.005	12.763	0.012	0.012	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.051	0.001	18.796	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.009	-0.020	21.341	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.010	-0.003	23.625	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.899	-0.955	25.596	0.066	0.066	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.013	-0.008	20.912	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.037	0.002	23.853	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.062	0.023	25.578	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.964	0.986	18.810	-0.077	-0.077	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.016	-0.016	20.593	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.008	-0.016	23.183	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.917	-0.948	25.941	0.013	0.013	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.002	0.001	20.272	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.030	-0.021	21.669	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.015	-0.021	24.482	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	104	GLN	0	0.016	0.007	25.472	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.025	0.012	20.553	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.072	-0.028	24.812	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	107	GLN	0	-0.034	-0.018	26.905	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.016	0.021	23.971	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.832	-0.926	26.585	-0.027	-0.027	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.876	-0.922	23.800	-0.046	-0.046	0.000	0.000	0.000	0.000
111	A	111	SER	0	0.005	-0.013	26.340	0.006	0.006	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.017	-0.016	23.923	0.006	0.006	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.797	-0.922	21.082	-0.034	-0.034	0.000	0.000	0.000	0.000
114	A	114	PHE	0	0.041	0.039	23.248	0.010	0.010	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.047	-0.022	26.542	0.008	0.008	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.057	-0.028	20.079	0.007	0.007	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.055	0.037	23.049	0.010	0.010	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.051	-0.043	24.546	0.007	0.007	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.026	-0.028	25.318	0.004	0.004	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.034	0.032	22.474	0.006	0.006	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.058	0.030	24.407	0.006	0.006	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.017	-0.015	27.385	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.081	-0.043	24.983	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.056	0.014	24.221	0.003	0.003	0.000	0.000	0.000	0.000
125	A	125	PHE	0	-0.028	-0.011	26.981	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.888	0.933	29.882	-0.046	-0.046	0.000	0.000	0.000	0.000
127	A	127	MET	0	-0.091	-0.016	23.928	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.828	-0.912	29.418	0.052	0.052	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.041	0.025	31.513	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.869	0.909	34.003	-0.036	-0.036	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.044	0.039	31.266	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.021	-0.022	29.562	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.049	-0.028	30.977	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.030	0.022	33.793	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.022	0.018	30.160	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.018	-0.028	31.097	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	137	PHE	0	-0.001	-0.027	32.904	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	138	SER	0	0.006	0.012	32.669	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	139	GLN	0	0.038	0.017	28.674	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.078	-0.028	33.460	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.056	-0.026	36.778	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	GLN	0	-0.057	-0.031	35.181	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.038	0.042	33.334	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.952	-0.980	30.520	-0.019	-0.019	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.832	-0.921	34.372	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.011	-0.003	32.171	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	VAL	0	0.016	0.007	29.787	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.872	0.927	32.465	0.003	0.003	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.949	-0.978	35.840	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.780	0.875	30.307	0.018	0.018	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.050	0.025	32.972	0.003	0.003	0.000	0.000	0.000	0.000
152	A	152	ILE	0	0.042	0.032	34.072	0.003	0.003	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.932	0.960	35.741	0.004	0.004	0.000	0.000	0.000	0.000
154	A	154	PHE	0	0.026	0.012	30.649	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.050	0.019	34.622	0.002	0.002	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.021	0.001	37.267	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.147	-0.089	36.359	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.935	0.962	32.588	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.075	0.064	35.969	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.902	0.957	37.891	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.145	-0.084	35.064	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.002	0.015	33.166	0.002	0.002	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.010	0.006	35.433	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.873	-0.951	38.572	0.023	0.023	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.999	-0.989	37.912	0.041	0.041	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.015	-0.010	34.642	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.046	-0.014	37.490	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	THR	0	0.043	0.027	39.672	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.870	0.898	42.223	-0.021	-0.021	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.818	-0.897	42.212	0.030	0.030	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.007	0.006	37.950	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.755	-0.840	40.635	0.018	0.018	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.838	-0.904	43.457	0.020	0.020	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.011	0.008	37.577	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	ILE	0	0.034	0.010	39.316	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.017	0.019	41.874	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.049	-0.033	43.916	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.849	-0.930	39.277	0.017	0.017	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.006	-0.045	42.398	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.900	0.954	43.908	-0.013	-0.013	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.898	0.965	42.067	-0.017	-0.017	0.000	0.000	0.000	0.000
182	A	182	VAL	0	-0.005	-0.007	41.024	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.065	-0.047	43.935	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.964	-0.964	47.287	0.006	0.006	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-1.000	-0.992	45.959	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.070	-0.020	44.653	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	THR	0	0.072	0.025	45.118	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.067	0.024	47.667	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.925	-0.985	45.510	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.792	-0.876	42.036	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	PHE	0	0.044	0.033	44.854	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	VAL	0	-0.037	-0.016	47.141	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.061	-0.037	41.104	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	PHE	0	0.065	0.010	40.726	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	MET	0	0.005	0.021	45.173	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.846	0.938	42.216	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	197	ILE	0	-0.019	-0.013	40.618	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.011	0.008	43.876	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	SER	0	-0.069	-0.031	46.512	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	GLY	0	-0.010	-0.011	45.774	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	LEU	0	-0.016	0.000	42.806	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.966	0.977	45.022	-0.018	-0.018	0.000	0.000	0.000	0.000
203	A	203	SER	0	-0.127	-0.107	47.335	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.028	-0.017	48.150	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	GLN	0	0.007	0.011	48.895	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	THR	0	-0.029	-0.009	52.924	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	VAL	0	0.011	-0.006	55.753	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	SER	0	0.019	0.004	56.803	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.032	0.022	53.720	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.898	0.938	54.243	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	211	GLN	0	-0.006	0.002	55.935	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	GLN	0	-0.013	-0.018	53.130	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	LEU	0	0.014	0.020	50.161	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.014	-0.008	53.934	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.856	-0.940	57.102	0.005	0.005	0.000	0.000	0.000	0.000
216	A	216	LEU	0	0.049	0.045	50.195	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	VAL	0	-0.025	-0.007	53.908	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	ALA	0	-0.068	-0.041	55.395	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.959	-0.982	54.282	0.006	0.006	0.000	0.000	0.000	0.000
220	A	220	GLN	0	-0.037	-0.011	50.701	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	ALA	0	-0.020	-0.050	54.804	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.922	-0.949	57.763	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.071	-0.050	59.721	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.934	-0.977	63.050	0.003	0.003	0.000	0.000	0.000	0.000
225	A	225	GLN	0	0.012	0.040	61.787	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.099	-0.048	64.462	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	PHE	0	0.059	0.010	63.987	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.026	-0.020	64.985	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	PRO	0	-0.009	0.001	65.280	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	SER	0	-0.048	-0.029	65.867	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.879	-0.925	60.962	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	232	PRO	0	-0.020	-0.032	59.374	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	ASP	-1	-0.859	-0.908	56.718	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	234	CYS	0	-0.033	-0.021	57.900	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	VAL	0	-0.075	-0.021	59.856	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	ASP	-1	-0.907	-0.959	55.410	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	237	ARG	1	1.000	1.013	54.840	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	LEU	0	0.050	0.039	56.621	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.017	-0.003	59.109	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	GLN	0	-0.016	-0.018	50.863	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	CYS	0	0.019	0.030	54.792	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	THR	0	-0.022	-0.032	55.911	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.888	0.926	53.956	0.001	0.001	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.030	-0.004	51.503	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	ALA	0	0.044	0.026	54.454	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	VAL	0	-0.024	-0.005	57.110	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	PRO	0	-0.073	-0.039	54.607	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	LEU	0	-0.005	0.007	53.381	0.001	0.001	0.000	0.000	0.000	0.000
249	A	249	PHE	0	-0.008	0.023	57.350	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	SER	0	-0.020	-0.021	61.165	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.956	0.967	63.169	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	252	ASN	0	-0.055	-0.038	63.550	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	VAL	0	0.026	0.029	59.527	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	HIS	0	0.031	0.019	62.868	0.000	0.000	0.000	0.000	0.000	0.000
255	A	255	SER	0	0.020	-0.014	63.508	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	THR	0	0.001	-0.020	64.817	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	ARG	1	0.930	0.973	61.565	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	258	PHE	0	0.100	0.044	58.985	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	VAL	0	-0.017	-0.008	64.928	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	THR	0	0.005	-0.007	68.237	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	TYR	0	0.011	0.019	65.126	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	PHE	0	0.039	0.002	63.129	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	CYS	0	-0.107	-0.042	68.522	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.923	-0.987	71.946	0.002	0.002	0.000	0.000	0.000	0.000
265	A	265	GLN	0	0.048	0.027	68.526	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	VAL	0	0.030	0.040	66.356	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.030	-0.014	69.518	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	PRO	0	-0.055	-0.029	72.614	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	ASN	0	-0.003	-0.018	70.579	0.000	0.000	0.000	0.000	0.000	0.000
270	A	270	LEU	0	-0.106	-0.017	69.674	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	GLY	0	0.044	-0.026	71.344	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	THR	0	-0.033	-0.026	67.383	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	LEU	0	-0.062	-0.038	66.066	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	THR	0	0.065	0.014	60.790	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	THR	0	-0.050	-0.008	61.511	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	PRO	0	-0.007	0.002	58.287	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	VAL	0	-0.062	-0.005	56.651	0.001	0.001	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.811	-0.943	56.440	-0.009	-0.009	0.000	0.000	0.000	0.000
279	A	279	GLY	0	-0.041	-0.014	59.261	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.048	-0.035	59.890	0.000	0.000	0.000	0.000	0.000	0.000
281	A	281	ASP	-1	-0.778	-0.868	62.823	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	282	ILE	0	0.081	0.044	62.669	0.000	0.000	0.000	0.000	0.000	0.000
283	A	283	GLN	0	0.049	0.064	65.113	0.000	0.000	0.000	0.000	0.000	0.000
284	A	284	LEU	0	-0.076	-0.029	67.087	0.000	0.000	0.000	0.000	0.000	0.000
285	A	285	GLU	-1	-0.904	-0.953	61.653	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	286	VAL	0	0.023	0.026	64.205	0.000	0.000	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.030	-0.024	65.712	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	LYS	1	0.928	0.951	64.273	0.001	0.001	0.000	0.000	0.000	0.000
289	A	289	LEU	0	0.064	0.033	60.228	0.000	0.000	0.000	0.000	0.000	0.000
290	A	290	LEU	0	0.009	0.018	64.233	0.001	0.001	0.000	0.000	0.000	0.000
291	A	291	ALA	0	-0.013	-0.020	67.400	0.000	0.000	0.000	0.000	0.000	0.000
292	A	292	GLU	-1	-0.864	-0.944	62.055	0.002	0.002	0.000	0.000	0.000	0.000
293	A	293	MET	0	0.016	0.021	63.312	0.001	0.001	0.000	0.000	0.000	0.000
294	A	294	SER	0	-0.049	0.002	65.766	0.000	0.000	0.000	0.000	0.000	0.000
295	A	295	SER	0	-0.013	-0.013	67.571	0.000	0.000	0.000	0.000	0.000	0.000
296	A	296	PHE	0	-0.055	-0.014	64.344	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	CYS	0	-0.011	0.015	67.342	0.000	0.000	0.000	0.000	0.000	0.000
298	A	298	GLY	0	0.052	0.019	69.431	0.000	0.000	0.000	0.000	0.000	0.000
299	A	299	ASP	-1	-0.954	-0.981	70.370	0.005	0.005	0.000	0.000	0.000	0.000
300	A	300	MET	0	-0.032	-0.001	71.844	0.000	0.000	0.000	0.000	0.000	0.000
301	A	301	GLU	-1	-0.827	-0.924	73.080	0.004	0.004	0.000	0.000	0.000	0.000
302	A	302	LYS	1	0.913	0.976	72.613	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	303	LEU	0	0.037	0.021	76.012	0.000	0.000	0.000	0.000	0.000	0.000
304	A	304	GLU	-1	-0.822	-0.913	77.318	0.002	0.002	0.000	0.000	0.000	0.000
305	A	305	THR	0	-0.055	-0.040	78.290	0.000	0.000	0.000	0.000	0.000	0.000
306	A	306	ASN	0	0.012	-0.014	73.516	0.000	0.000	0.000	0.000	0.000	0.000
307	A	307	LEU	0	0.032	0.026	76.712	0.000	0.000	0.000	0.000	0.000	0.000
308	A	308	ARG	1	0.848	0.905	78.604	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	309	LYS	1	1.002	0.983	76.307	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	310	LEU	0	0.019	0.010	73.879	0.000	0.000	0.000	0.000	0.000	0.000
311	A	311	PHE	0	-0.053	-0.035	77.187	0.000	0.000	0.000	0.000	0.000	0.000
312	A	312	ASP	-1	-0.886	-0.963	80.520	0.000	0.000	0.000	0.000	0.000	0.000
313	A	313	LYS	1	0.930	0.992	74.697	0.001	0.001	0.000	0.000	0.000	0.000
314	A	314	LEU	0	-0.023	-0.010	78.218	0.000	0.000	0.000	0.000	0.000	0.000
315	A	315	LEU	0	-0.052	-0.042	79.443	0.000	0.000	0.000	0.000	0.000	0.000
316	A	316	GLU	-1	-0.918	-0.948	79.274	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	317	TYR	0	-0.029	-0.010	74.886	0.000	0.000	0.000	0.000	0.000	0.000
318	A	318	MET	0	-0.097	-0.045	80.326	0.000	0.000	0.000	0.000	0.000	0.000
319	A	319	PRO	0	0.033	0.027	83.388	0.000	0.000	0.000	0.000	0.000	0.000
320	A	320	LEU	0	0.004	-0.016	86.158	0.000	0.000	0.000	0.000	0.000	0.000
321	A	321	PRO	0	-0.055	-0.037	89.960	0.000	0.000	0.000	0.000	0.000	0.000
322	A	322	NME	0	0.025	0.040	92.304	0.000	0.000	0.000	0.000	0.000	0.000
323	A	335	ACE	0	0.027	0.004	87.907	0.000	0.000	0.000	0.000	0.000	0.000
324	A	336	PRO	0	-0.006	-0.004	85.107	0.000	0.000	0.000	0.000	0.000	0.000
325	A	337	LYS	1	0.980	0.991	78.566	0.003	0.003	0.000	0.000	0.000	0.000
326	A	338	LEU	0	0.000	0.006	80.560	0.000	0.000	0.000	0.000	0.000	0.000
327	A	339	GLN	0	0.056	0.027	74.061	0.000	0.000	0.000	0.000	0.000	0.000
328	A	340	PHE	0	0.018	-0.007	75.793	0.000	0.000	0.000	0.000	0.000	0.000
329	A	341	SER	0	0.059	0.022	70.626	0.000	0.000	0.000	0.000	0.000	0.000
330	A	342	TYR	0	0.002	-0.031	70.228	0.000	0.000	0.000	0.000	0.000	0.000
331	A	343	VAL	0	0.019	-0.003	73.433	0.000	0.000	0.000	0.000	0.000	0.000
332	A	344	GLU	-1	-0.776	-0.871	71.158	0.001	0.001	0.000	0.000	0.000	0.000
333	A	345	CYS	0	-0.035	0.007	69.811	0.000	0.000	0.000	0.000	0.000	0.000
334	A	346	LEU	0	0.034	0.029	71.956	0.000	0.000	0.000	0.000	0.000	0.000
335	A	347	LEU	0	-0.012	0.000	74.763	0.000	0.000	0.000	0.000	0.000	0.000
336	A	348	TYR	0	0.005	0.006	69.639	0.000	0.000	0.000	0.000	0.000	0.000
337	A	349	SER	0	0.053	0.009	71.927	0.000	0.000	0.000	0.000	0.000	0.000
338	A	350	PHE	0	-0.013	-0.007	73.475	0.000	0.000	0.000	0.000	0.000	0.000
339	A	351	HIS	0	-0.075	-0.025	76.330	0.000	0.000	0.000	0.000	0.000	0.000
340	A	352	GLN	0	-0.016	-0.034	71.758	0.001	0.001	0.000	0.000	0.000	0.000
341	A	353	LEU	0	0.004	0.000	72.414	0.000	0.000	0.000	0.000	0.000	0.000
342	A	354	GLY	0	0.035	0.011	75.927	0.000	0.000	0.000	0.000	0.000	0.000
343	A	355	ARG	1	0.886	0.960	73.926	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	356	LYS	1	0.859	0.936	72.857	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	357	LEU	0	0.002	0.008	78.962	0.000	0.000	0.000	0.000	0.000	0.000
346	A	358	PRO	0	0.003	-0.002	82.175	0.000	0.000	0.000	0.000	0.000	0.000
347	A	359	ASP	-1	-0.866	-0.936	84.731	0.002	0.002	0.000	0.000	0.000	0.000
348	A	360	PHE	0	0.079	0.029	83.691	0.000	0.000	0.000	0.000	0.000	0.000
349	A	361	LEU	0	-0.105	-0.057	84.668	0.000	0.000	0.000	0.000	0.000	0.000
350	A	362	THR	0	-0.069	-0.059	87.970	0.000	0.000	0.000	0.000	0.000	0.000
351	A	363	ALA	0	0.014	0.031	88.964	0.000	0.000	0.000	0.000	0.000	0.000
352	A	364	LYS	1	0.884	0.991	87.564	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	365	LEU	0	-0.113	-0.088	83.680	0.000	0.000	0.000	0.000	0.000	0.000
354	A	366	ASN	0	0.098	0.011	87.362	0.000	0.000	0.000	0.000	0.000	0.000
355	A	367	ALA	0	0.009	0.030	89.378	0.000	0.000	0.000	0.000	0.000	0.000
356	A	368	GLU	-1	-0.857	-0.907	92.198	0.001	0.001	0.000	0.000	0.000	0.000
357	A	369	LYS	1	0.925	0.955	87.471	0.000	0.000	0.000	0.000	0.000	0.000
358	A	370	LEU	0	-0.023	0.034	90.106	0.000	0.000	0.000	0.000	0.000	0.000
359	A	371	LYS	1	0.930	0.955	91.151	0.000	0.000	0.000	0.000	0.000	0.000
360	A	372	ASP	-1	-0.823	-0.930	90.860	0.000	0.000	0.000	0.000	0.000	0.000
361	A	373	PHE	0	0.052	0.037	83.678	0.000	0.000	0.000	0.000	0.000	0.000
362	A	374	LYS	1	0.977	0.971	88.709	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	375	ILE	0	-0.021	0.005	90.812	0.000	0.000	0.000	0.000	0.000	0.000
364	A	376	ARG	1	0.903	0.957	86.323	0.000	0.000	0.000	0.000	0.000	0.000
365	A	377	LEU	0	0.004	0.014	84.733	0.000	0.000	0.000	0.000	0.000	0.000
366	A	378	GLN	0	-0.057	-0.025	87.232	0.000	0.000	0.000	0.000	0.000	0.000
367	A	379	TYR	0	-0.029	-0.017	87.303	0.000	0.000	0.000	0.000	0.000	0.000
368	A	380	PHE	0	0.056	0.024	79.545	0.000	0.000	0.000	0.000	0.000	0.000
369	A	381	ALA	0	0.001	-0.016	84.925	0.000	0.000	0.000	0.000	0.000	0.000
370	A	382	ARG	1	0.938	0.974	86.109	0.000	0.000	0.000	0.000	0.000	0.000
371	A	383	GLY	0	0.031	0.010	84.948	0.000	0.000	0.000	0.000	0.000	0.000
372	A	384	LEU	0	-0.021	-0.007	80.019	0.000	0.000	0.000	0.000	0.000	0.000
373	A	385	GLN	0	-0.015	0.004	82.848	0.000	0.000	0.000	0.000	0.000	0.000
374	A	386	VAL	0	-0.022	-0.007	84.814	0.000	0.000	0.000	0.000	0.000	0.000
375	A	387	TYR	0	0.038	0.018	75.272	0.000	0.000	0.000	0.000	0.000	0.000
376	A	388	ILE	0	0.034	0.006	79.588	0.000	0.000	0.000	0.000	0.000	0.000
377	A	389	ARG	1	0.942	0.977	81.034	0.001	0.001	0.000	0.000	0.000	0.000
378	A	390	GLN	0	-0.010	-0.014	81.180	0.000	0.000	0.000	0.000	0.000	0.000
379	A	391	LEU	0	-0.019	0.001	75.473	0.000	0.000	0.000	0.000	0.000	0.000
380	A	392	ARG	1	0.961	0.968	77.901	0.000	0.000	0.000	0.000	0.000	0.000
381	A	393	LEU	0	-0.011	-0.004	79.762	0.000	0.000	0.000	0.000	0.000	0.000
382	A	394	ALA	0	-0.027	-0.004	77.320	0.000	0.000	0.000	0.000	0.000	0.000
383	A	395	LEU	0	-0.006	-0.014	73.204	0.000	0.000	0.000	0.000	0.000	0.000
384	A	396	GLN	0	-0.008	0.008	76.148	0.000	0.000	0.000	0.000	0.000	0.000
385	A	397	GLY	0	-0.005	-0.003	78.482	0.000	0.000	0.000	0.000	0.000	0.000
386	A	398	LYS	1	0.891	0.964	73.196	0.002	0.002	0.000	0.000	0.000	0.000
387	A	399	THR	0	0.102	0.049	70.382	0.000	0.000	0.000	0.000	0.000	0.000
388	A	400	GLY	0	0.016	-0.011	69.181	0.000	0.000	0.000	0.000	0.000	0.000
389	A	401	GLU	-1	-0.905	-0.963	63.561	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	402	ALA	0	0.042	0.017	66.681	0.000	0.000	0.000	0.000	0.000	0.000
391	A	403	LEU	0	-0.018	0.015	66.609	0.000	0.000	0.000	0.000	0.000	0.000
392	A	404	LYS	1	0.931	0.970	63.005	0.001	0.001	0.000	0.000	0.000	0.000
393	A	405	THR	0	0.023	0.025	64.094	0.000	0.000	0.000	0.000	0.000	0.000
394	A	406	GLU	-1	-0.874	-0.946	62.245	-0.003	-0.003	0.000	0.000	0.000	0.000
395	A	407	GLU	-1	-0.931	-0.957	65.108	-0.003	-0.003	0.000	0.000	0.000	0.000
396	A	408	ASN	0	-0.080	-0.090	68.805	0.000	0.000	0.000	0.000	0.000	0.000
397	A	409	LYS	1	0.955	0.989	60.556	0.003	0.003	0.000	0.000	0.000	0.000
398	A	410	ILE	0	0.065	0.031	66.894	0.000	0.000	0.000	0.000	0.000	0.000
399	A	411	LYS	1	0.953	0.972	68.912	0.003	0.003	0.000	0.000	0.000	0.000
400	A	412	VAL	0	0.017	0.012	69.197	0.000	0.000	0.000	0.000	0.000	0.000
401	A	413	VAL	0	-0.015	-0.001	67.388	0.000	0.000	0.000	0.000	0.000	0.000
402	A	414	ALA	0	0.019	0.012	69.728	0.000	0.000	0.000	0.000	0.000	0.000
403	A	415	LEU	0	-0.010	-0.003	72.982	0.000	0.000	0.000	0.000	0.000	0.000
404	A	416	LYS	1	0.927	0.981	66.523	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	417	ILE	0	0.011	0.024	70.267	0.000	0.000	0.000	0.000	0.000	0.000
406	A	418	THR	0	-0.033	-0.028	73.573	0.000	0.000	0.000	0.000	0.000	0.000
407	A	419	ASN	0	-0.074	-0.055	76.470	0.000	0.000	0.000	0.000	0.000	0.000
408	A	420	ASN	0	-0.012	-0.017	71.671	0.000	0.000	0.000	0.000	0.000	0.000
409	A	421	ILE	0	-0.004	0.005	76.085	0.000	0.000	0.000	0.000	0.000	0.000
410	A	422	ASN	0	0.001	-0.007	78.392	0.000	0.000	0.000	0.000	0.000	0.000
411	A	423	VAL	0	-0.002	0.003	78.367	0.000	0.000	0.000	0.000	0.000	0.000
412	A	424	LEU	0	0.014	0.019	75.455	0.000	0.000	0.000	0.000	0.000	0.000
413	A	425	ILE	0	-0.002	-0.015	79.987	0.000	0.000	0.000	0.000	0.000	0.000
414	A	426	LYS	1	0.837	0.920	83.335	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	427	ASP	-1	-0.735	-0.847	81.086	0.003	0.003	0.000	0.000	0.000	0.000
416	A	428	LEU	0	-0.016	0.038	81.888	0.000	0.000	0.000	0.000	0.000	0.000
417	A	429	PHE	0	-0.053	-0.026	85.375	0.000	0.000	0.000	0.000	0.000	0.000
418	A	430	HIS	1	0.835	0.897	88.900	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	431	ILE	0	0.102	0.039	91.646	0.000	0.000	0.000	0.000	0.000	0.000
420	A	432	PRO	0	-0.065	-0.021	89.527	0.000	0.000	0.000	0.000	0.000	0.000
421	A	433	PRO	0	0.003	0.023	85.928	0.000	0.000	0.000	0.000	0.000	0.000
422	A	434	SER	0	-0.027	-0.021	83.687	0.000	0.000	0.000	0.000	0.000	0.000
423	A	435	TYR	0	0.066	0.013	79.256	0.000	0.000	0.000	0.000	0.000	0.000
424	A	436	LYS	1	0.894	0.946	78.814	-0.003	-0.003	0.000	0.000	0.000	0.000
425	A	437	SER	0	-0.047	-0.043	78.414	0.000	0.000	0.000	0.000	0.000	0.000
426	A	438	THR	0	-0.017	-0.013	72.311	0.000	0.000	0.000	0.000	0.000	0.000
427	A	439	VAL	0	-0.022	-0.004	72.704	0.000	0.000	0.000	0.000	0.000	0.000
428	A	440	THR	0	0.006	0.012	67.234	0.000	0.000	0.000	0.000	0.000	0.000
429	A	441	LEU	0	0.026	0.021	66.503	0.000	0.000	0.000	0.000	0.000	0.000
430	A	442	SER	0	-0.039	-0.052	67.543	0.000	0.000	0.000	0.000	0.000	0.000
431	A	443	TRP	0	-0.093	-0.052	62.797	0.000	0.000	0.000	0.000	0.000	0.000
432	A	444	LYS	1	0.890	0.960	60.551	-0.003	-0.003	0.000	0.000	0.000	0.000
433	A	445	PRO	0	-0.021	-0.006	60.431	0.000	0.000	0.000	0.000	0.000	0.000
434	A	446	VAL	0	0.015	-0.008	63.741	0.000	0.000	0.000	0.000	0.000	0.000
435	A	447	NME	0	0.000	0.016	61.536	0.000	0.000	0.000	0.000	0.000	0.000

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