FMO DATABASE

FMODB ID: 1N1RZ

Calculation Name: 1Q9J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Q9J

Chain ID: A

ChEMBL ID:

UniProt ID: P9WIN5

Base Structure: X-ray

Registration Date: 2023-09-24

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	393
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6395027.584575
FMO2-HF: Nuclear repulsion	6245407.925937
FMO2-HF: Total energy	-149619.658638
FMO2-MP2: Total energy	-150055.538592

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:MET)

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-10.645	-2.78	5.663	-4.671	-8.859	-0.038

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : -0.012

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	PRO	0	0.041	0.048	3.832	-1.969	0.149	-0.014	-1.086	-1.019	0.006
4	A	4	GLY	0	-0.008	-0.011	6.334	0.528	0.528	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.101	-0.073	2.487	-1.892	-0.112	1.355	-1.246	-1.888	-0.017
6	A	6	VAL	0	0.013	-0.003	4.875	-0.578	-0.366	-0.001	-0.058	-0.154	0.000
7	A	7	ILE	0	-0.011	-0.002	2.287	-0.783	1.666	3.778	-2.208	-4.019	-0.010
8	A	8	ARG	1	0.783	0.857	2.692	-2.124	-1.347	0.524	0.062	-1.364	-0.017
9	A	9	LYS	1	0.833	0.947	5.375	-0.126	-0.115	-0.001	-0.002	-0.008	0.000
10	A	10	LEU	0	-0.006	-0.004	9.153	-0.022	-0.022	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.078	-0.069	11.471	0.026	0.026	0.000	0.000	0.000	0.000
12	A	12	HIS	0	0.044	0.005	13.766	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.051	-0.020	17.048	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.781	-0.899	12.053	-0.056	-0.056	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.838	-0.940	15.582	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.021	0.041	17.392	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.026	-0.018	17.476	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.049	0.038	16.121	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.064	-0.030	18.219	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.010	-0.009	21.355	0.003	0.003	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.805	-0.903	20.517	-0.171	-0.171	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.065	-0.035	21.023	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.023	0.021	17.785	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.028	-0.033	21.246	0.019	0.019	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.019	0.014	22.198	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	26	MET	0	-0.028	-0.006	24.588	0.014	0.014	0.000	0.000	0.000	0.000
27	A	27	THR	0	0.006	-0.005	26.001	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.038	-0.021	26.578	0.010	0.010	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.042	-0.017	30.472	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.007	-0.005	29.938	0.005	0.005	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.736	0.854	34.422	0.050	0.050	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.028	-0.012	37.194	0.002	0.002	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.009	-0.016	34.852	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.009	-0.003	29.352	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.891	-0.932	30.346	-0.102	-0.102	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.007	-0.034	26.940	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.901	-0.939	25.944	-0.144	-0.144	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.061	0.040	24.878	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.090	-0.053	23.323	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.001	-0.017	20.716	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.848	-0.906	20.055	-0.192	-0.192	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.064	-0.026	19.504	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	43	PHE	0	-0.022	-0.027	16.544	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.821	-0.926	15.663	-0.343	-0.343	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.011	-0.001	14.676	-0.032	-0.032	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.042	-0.023	15.047	0.010	0.010	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.009	-0.015	11.160	0.004	0.004	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.934	-0.961	10.533	-0.414	-0.414	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.078	-0.049	10.806	0.089	0.089	0.000	0.000	0.000	0.000
50	A	50	HIS	1	0.767	0.856	10.416	0.209	0.209	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.070	0.036	5.502	-0.040	-0.040	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.005	0.008	6.240	-0.354	-0.354	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.023	0.000	7.297	-0.102	-0.102	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.009	0.024	7.415	0.080	0.080	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.064	-0.051	7.004	-0.328	-0.328	0.000	0.000	0.000	0.000
56	A	56	HIS	1	0.801	0.860	8.779	0.846	0.846	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.013	-0.019	10.415	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.837	-0.913	12.260	-0.306	-0.306	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.041	-0.005	13.562	0.030	0.030	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.043	-0.027	13.474	0.015	0.015	0.000	0.000	0.000	0.000
61	A	61	SER	0	0.038	-0.011	15.407	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.905	-0.932	14.989	0.141	0.141	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.021	-0.008	18.010	0.005	0.005	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.024	-0.019	15.329	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	65	TRP	0	0.021	0.019	13.734	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.034	-0.031	9.491	0.075	0.075	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.059	0.052	6.745	-0.037	-0.037	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.047	-0.034	6.728	0.139	0.139	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.037	0.015	3.362	-0.445	-0.091	0.021	-0.106	-0.269	0.000
70	A	70	ASP	-1	-0.792	-0.858	5.508	-0.734	-0.734	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.891	-0.948	6.425	-1.604	-1.604	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.036	-0.003	7.303	0.093	0.093	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.075	-0.025	10.717	0.137	0.137	0.000	0.000	0.000	0.000
74	A	74	HIS	0	-0.044	-0.032	11.255	0.173	0.173	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.057	-0.023	13.133	0.079	0.079	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.081	0.048	15.046	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.067	-0.025	18.353	0.009	0.009	0.000	0.000	0.000	0.000
78	A	78	CYS	0	0.000	-0.003	21.368	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.028	-0.010	24.065	0.012	0.012	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.039	-0.024	27.603	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.938	-0.958	30.637	-0.082	-0.082	0.000	0.000	0.000	0.000
82	A	94	ALA	0	-0.043	-0.040	30.517	0.002	0.002	0.000	0.000	0.000	0.000
83	A	95	GLU	-1	-0.964	-0.972	30.027	-0.127	-0.127	0.000	0.000	0.000	0.000
84	A	96	LEU	0	0.046	0.017	22.501	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	97	ARG	1	0.813	0.898	22.166	0.206	0.206	0.000	0.000	0.000	0.000
86	A	98	LEU	0	-0.019	0.009	20.844	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	99	ASP	-1	-0.774	-0.873	19.265	-0.196	-0.196	0.000	0.000	0.000	0.000
88	A	100	GLN	0	0.037	0.022	16.588	-0.035	-0.035	0.000	0.000	0.000	0.000
89	A	101	SER	0	-0.066	-0.047	14.914	-0.048	-0.048	0.000	0.000	0.000	0.000
90	A	102	VAL	0	-0.088	-0.043	14.828	-0.038	-0.038	0.000	0.000	0.000	0.000
91	A	103	SER	0	0.065	0.037	13.589	-0.083	-0.083	0.000	0.000	0.000	0.000
92	A	104	LEU	0	-0.029	-0.014	11.424	0.079	0.079	0.000	0.000	0.000	0.000
93	A	105	LEU	0	-0.020	-0.012	13.927	0.053	0.053	0.000	0.000	0.000	0.000
94	A	106	HIS	0	0.023	0.009	15.950	-0.020	-0.020	0.000	0.000	0.000	0.000
95	A	107	LEU	0	0.003	0.018	19.008	0.027	0.027	0.000	0.000	0.000	0.000
96	A	108	GLN	0	0.003	-0.010	21.162	0.001	0.001	0.000	0.000	0.000	0.000
97	A	109	LEU	0	-0.008	0.002	24.655	0.012	0.012	0.000	0.000	0.000	0.000
98	A	110	ILE	0	0.010	0.005	27.438	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	111	LEU	0	0.021	-0.002	30.952	0.007	0.007	0.000	0.000	0.000	0.000
100	A	112	ARG	1	0.834	0.888	33.626	0.086	0.086	0.000	0.000	0.000	0.000
101	A	113	GLU	-1	-0.944	-0.972	37.044	-0.060	-0.060	0.000	0.000	0.000	0.000
102	A	114	GLY	0	-0.024	0.005	39.637	0.000	0.000	0.000	0.000	0.000	0.000
103	A	115	GLY	0	0.053	0.022	36.221	0.000	0.000	0.000	0.000	0.000	0.000
104	A	116	ALA	0	-0.051	0.007	31.915	0.001	0.001	0.000	0.000	0.000	0.000
105	A	117	GLU	-1	-0.864	-0.918	31.123	-0.080	-0.080	0.000	0.000	0.000	0.000
106	A	118	LEU	0	0.013	0.017	24.933	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	119	THR	0	0.051	0.033	25.135	0.013	0.013	0.000	0.000	0.000	0.000
108	A	120	LEU	0	-0.015	0.011	18.651	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	121	TYR	0	-0.003	-0.010	20.616	0.015	0.015	0.000	0.000	0.000	0.000
110	A	122	LEU	0	0.002	-0.007	15.497	-0.029	-0.029	0.000	0.000	0.000	0.000
111	A	123	HIS	0	0.072	0.042	15.689	0.024	0.024	0.000	0.000	0.000	0.000
112	A	124	HIS	0	-0.001	-0.005	16.830	0.008	0.008	0.000	0.000	0.000	0.000
113	A	125	CYS	0	-0.017	0.005	12.708	0.013	0.013	0.000	0.000	0.000	0.000
114	A	126	MET	0	-0.060	-0.037	9.776	0.011	0.011	0.000	0.000	0.000	0.000
115	A	127	ALA	0	-0.012	-0.005	14.031	0.013	0.013	0.000	0.000	0.000	0.000
116	A	128	ASP	-1	-0.749	-0.839	17.065	-0.031	-0.031	0.000	0.000	0.000	0.000
117	A	129	GLY	0	0.007	-0.015	20.364	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	130	HIS	0	-0.077	-0.041	22.372	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	131	HIS	0	-0.032	-0.022	13.576	-0.017	-0.017	0.000	0.000	0.000	0.000
120	A	132	GLY	0	0.047	0.014	19.363	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	133	ALA	0	-0.009	-0.009	20.458	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	134	VAL	0	0.006	-0.008	19.706	0.000	0.000	0.000	0.000	0.000	0.000
123	A	135	LEU	0	0.005	0.023	15.526	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	136	VAL	0	-0.022	-0.014	19.415	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	137	ASP	-1	-0.894	-0.962	22.432	-0.053	-0.053	0.000	0.000	0.000	0.000
126	A	138	GLU	-1	-0.786	-0.871	17.542	-0.097	-0.097	0.000	0.000	0.000	0.000
127	A	139	LEU	0	-0.009	-0.008	20.012	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	140	PHE	0	0.046	0.004	21.626	0.000	0.000	0.000	0.000	0.000	0.000
129	A	141	SER	0	-0.033	-0.002	23.713	0.009	0.009	0.000	0.000	0.000	0.000
130	A	142	ARG	1	0.802	0.889	17.200	0.114	0.114	0.000	0.000	0.000	0.000
131	A	143	TYR	0	0.043	0.026	23.421	0.000	0.000	0.000	0.000	0.000	0.000
132	A	144	THR	0	-0.027	-0.024	25.649	0.005	0.005	0.000	0.000	0.000	0.000
133	A	145	ASP	-1	-0.828	-0.863	25.384	-0.050	-0.050	0.000	0.000	0.000	0.000
134	A	146	ALA	0	0.015	0.017	24.581	0.002	0.002	0.000	0.000	0.000	0.000
135	A	147	VAL	0	-0.026	0.001	26.574	0.001	0.001	0.000	0.000	0.000	0.000
136	A	148	THR	0	-0.149	-0.084	30.131	0.007	0.007	0.000	0.000	0.000	0.000
137	A	149	THR	0	-0.090	-0.046	28.380	0.009	0.009	0.000	0.000	0.000	0.000
138	A	150	GLY	0	-0.005	0.002	28.452	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	151	ASP	-1	-0.904	-0.961	23.149	-0.092	-0.092	0.000	0.000	0.000	0.000
140	A	152	PRO	0	0.046	0.029	20.802	0.009	0.009	0.000	0.000	0.000	0.000
141	A	153	GLY	0	0.021	0.018	22.337	0.003	0.003	0.000	0.000	0.000	0.000
142	A	154	PRO	0	-0.029	-0.028	20.320	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	155	ILE	0	0.036	0.037	13.909	0.008	0.008	0.000	0.000	0.000	0.000
144	A	156	THR	0	-0.072	-0.032	14.769	0.014	0.014	0.000	0.000	0.000	0.000
145	A	157	PRO	0	0.007	0.019	9.276	0.006	0.006	0.000	0.000	0.000	0.000
146	A	158	GLN	0	-0.015	-0.004	10.767	0.082	0.082	0.000	0.000	0.000	0.000
147	A	159	PRO	0	-0.026	-0.018	6.838	0.067	0.067	0.000	0.000	0.000	0.000
148	A	160	THR	0	0.012	-0.016	3.725	-0.060	0.104	0.001	-0.027	-0.138	0.000
149	A	161	PRO	0	0.018	0.056	6.657	0.000	0.000	0.000	0.000	0.000	0.000
150	A	162	LEU	0	0.004	-0.017	9.512	-0.035	-0.035	0.000	0.000	0.000	0.000
151	A	163	SER	0	0.062	0.056	11.310	-0.018	-0.018	0.000	0.000	0.000	0.000
152	A	164	MET	0	0.016	0.007	13.024	0.021	0.021	0.000	0.000	0.000	0.000
153	A	165	GLU	-1	-0.815	-0.913	14.973	0.042	0.042	0.000	0.000	0.000	0.000
154	A	166	ALA	0	-0.007	0.004	12.107	0.017	0.017	0.000	0.000	0.000	0.000
155	A	167	VAL	0	0.012	0.001	14.127	0.015	0.015	0.000	0.000	0.000	0.000
156	A	168	LEU	0	-0.053	-0.036	16.565	0.004	0.004	0.000	0.000	0.000	0.000
157	A	169	ALA	0	0.031	0.021	16.011	0.003	0.003	0.000	0.000	0.000	0.000
158	A	170	GLN	0	-0.031	-0.004	14.616	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	171	ARG	1	0.754	0.878	17.820	-0.090	-0.090	0.000	0.000	0.000	0.000
160	A	172	GLY	0	0.006	-0.002	21.436	0.002	0.002	0.000	0.000	0.000	0.000
161	A	173	ILE	0	-0.057	-0.032	22.456	0.003	0.003	0.000	0.000	0.000	0.000
162	A	174	ARG	1	0.946	0.985	21.570	-0.063	-0.063	0.000	0.000	0.000	0.000
163	A	175	LYS	1	1.024	1.005	21.629	-0.042	-0.042	0.000	0.000	0.000	0.000
164	A	176	GLN	0	-0.015	-0.018	23.853	0.003	0.003	0.000	0.000	0.000	0.000
165	A	177	GLY	0	-0.078	-0.033	26.855	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	178	LEU	0	0.045	0.044	29.315	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	179	SER	0	-0.053	-0.095	28.498	0.003	0.003	0.000	0.000	0.000	0.000
168	A	180	GLY	0	0.112	0.020	29.043	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	181	ALA	0	-0.021	0.021	30.906	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	182	GLU	-1	-0.859	-0.929	32.381	0.024	0.024	0.000	0.000	0.000	0.000
171	A	183	ARG	1	0.796	0.863	34.365	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	184	PHE	0	-0.017	-0.010	34.605	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	185	MET	0	0.044	0.010	36.169	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	186	SER	0	-0.030	-0.010	38.687	0.000	0.000	0.000	0.000	0.000	0.000
175	A	187	VAL	0	-0.004	-0.005	41.189	0.000	0.000	0.000	0.000	0.000	0.000
176	A	188	MET	0	0.015	0.021	36.239	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	189	TYR	0	-0.086	-0.052	38.344	0.000	0.000	0.000	0.000	0.000	0.000
178	A	190	ALA	0	-0.028	0.018	43.390	0.000	0.000	0.000	0.000	0.000	0.000
179	A	191	TYR	0	0.000	-0.006	45.436	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	205	PRO	0	-0.056	-0.022	21.866	0.003	0.003	0.000	0.000	0.000	0.000
181	A	206	GLY	0	0.005	-0.006	23.939	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	207	LEU	0	0.000	-0.004	25.033	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	208	PRO	0	0.070	0.018	23.062	0.015	0.015	0.000	0.000	0.000	0.000
184	A	209	GLN	0	-0.074	-0.040	26.218	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	210	ALA	0	0.012	0.018	29.229	0.003	0.003	0.000	0.000	0.000	0.000
186	A	211	VAL	0	-0.029	0.007	29.200	0.006	0.006	0.000	0.000	0.000	0.000
187	A	212	PRO	0	-0.026	-0.007	31.905	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	213	VAL	0	0.057	0.018	32.408	0.002	0.002	0.000	0.000	0.000	0.000
189	A	214	THR	0	-0.062	-0.023	35.723	0.001	0.001	0.000	0.000	0.000	0.000
190	A	215	ARG	1	0.825	0.890	34.049	0.053	0.053	0.000	0.000	0.000	0.000
191	A	216	LEU	0	-0.026	-0.001	39.624	0.000	0.000	0.000	0.000	0.000	0.000
192	A	217	TRP	0	0.035	0.019	38.721	0.002	0.002	0.000	0.000	0.000	0.000
193	A	218	LEU	0	0.016	0.011	43.303	0.002	0.002	0.000	0.000	0.000	0.000
194	A	219	SER	0	-0.014	-0.014	45.272	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	220	LYS	1	1.020	0.994	45.404	0.028	0.028	0.000	0.000	0.000	0.000
196	A	221	GLN	0	-0.042	-0.012	47.229	0.001	0.001	0.000	0.000	0.000	0.000
197	A	222	GLN	0	0.134	0.076	48.870	0.000	0.000	0.000	0.000	0.000	0.000
198	A	223	THR	0	0.013	0.024	43.278	0.000	0.000	0.000	0.000	0.000	0.000
199	A	224	SER	0	-0.004	-0.019	46.416	0.001	0.001	0.000	0.000	0.000	0.000
200	A	225	ASP	-1	-0.886	-0.937	48.151	-0.013	-0.013	0.000	0.000	0.000	0.000
201	A	226	LEU	0	0.020	0.014	44.404	0.001	0.001	0.000	0.000	0.000	0.000
202	A	227	MET	0	-0.061	-0.035	43.712	0.001	0.001	0.000	0.000	0.000	0.000
203	A	228	ALA	0	-0.096	-0.036	46.335	0.002	0.002	0.000	0.000	0.000	0.000
204	A	229	PHE	0	0.083	0.042	48.522	0.001	0.001	0.000	0.000	0.000	0.000
205	A	230	GLY	0	0.057	0.041	45.967	0.001	0.001	0.000	0.000	0.000	0.000
206	A	231	ARG	1	0.902	0.947	45.535	0.009	0.009	0.000	0.000	0.000	0.000
207	A	232	GLU	-1	-0.950	-0.965	47.291	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	233	HIS	1	0.855	0.913	48.722	0.005	0.005	0.000	0.000	0.000	0.000
209	A	234	ARG	1	0.863	0.942	46.472	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	235	LEU	0	0.043	0.033	43.622	0.001	0.001	0.000	0.000	0.000	0.000
211	A	236	SER	0	-0.008	-0.014	39.226	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	237	LEU	0	0.052	0.020	40.181	0.000	0.000	0.000	0.000	0.000	0.000
213	A	238	ASN	0	0.044	0.025	35.018	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	239	ALA	0	0.022	0.023	38.591	0.000	0.000	0.000	0.000	0.000	0.000
215	A	240	VAL	0	0.002	-0.005	40.501	0.000	0.000	0.000	0.000	0.000	0.000
216	A	241	VAL	0	0.018	-0.006	39.326	0.000	0.000	0.000	0.000	0.000	0.000
217	A	242	ALA	0	0.046	0.033	38.592	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	243	ALA	0	0.033	0.022	40.375	0.000	0.000	0.000	0.000	0.000	0.000
219	A	244	ALA	0	-0.002	-0.008	43.924	0.000	0.000	0.000	0.000	0.000	0.000
220	A	245	ILE	0	-0.008	-0.007	38.472	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	246	LEU	0	0.018	-0.009	39.842	0.000	0.000	0.000	0.000	0.000	0.000
222	A	247	LEU	0	-0.011	-0.008	43.284	0.000	0.000	0.000	0.000	0.000	0.000
223	A	248	THR	0	-0.038	-0.028	45.221	0.000	0.000	0.000	0.000	0.000	0.000
224	A	249	GLU	-1	-0.791	-0.861	41.576	-0.020	-0.020	0.000	0.000	0.000	0.000
225	A	250	TRP	0	0.010	0.005	44.949	0.000	0.000	0.000	0.000	0.000	0.000
226	A	251	GLN	0	-0.057	-0.034	47.839	0.001	0.001	0.000	0.000	0.000	0.000
227	A	252	LEU	0	-0.026	-0.009	46.558	0.000	0.000	0.000	0.000	0.000	0.000
228	A	253	ARG	1	0.822	0.898	40.489	0.014	0.014	0.000	0.000	0.000	0.000
229	A	254	ASN	0	-0.109	-0.036	47.967	0.001	0.001	0.000	0.000	0.000	0.000
230	A	255	THR	0	-0.005	-0.013	48.992	0.001	0.001	0.000	0.000	0.000	0.000
231	A	256	PRO	0	0.036	0.022	50.119	0.000	0.000	0.000	0.000	0.000	0.000
232	A	257	HIS	0	-0.054	-0.042	51.012	0.001	0.001	0.000	0.000	0.000	0.000
233	A	258	VAL	0	-0.023	0.003	47.054	0.001	0.001	0.000	0.000	0.000	0.000
234	A	259	PRO	0	0.001	0.007	44.020	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	260	ILE	0	-0.031	-0.023	41.150	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	261	PRO	0	-0.028	-0.005	37.499	0.001	0.001	0.000	0.000	0.000	0.000
237	A	262	TYR	0	0.029	0.013	36.096	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	263	VAL	0	0.020	-0.012	30.645	0.003	0.003	0.000	0.000	0.000	0.000
239	A	264	TYR	0	0.018	0.020	31.504	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	265	PRO	0	-0.001	0.008	27.103	0.004	0.004	0.000	0.000	0.000	0.000
241	A	266	VAL	0	-0.005	-0.011	27.143	0.001	0.001	0.000	0.000	0.000	0.000
242	A	267	ASP	-1	-0.734	-0.859	23.053	0.004	0.004	0.000	0.000	0.000	0.000
243	A	268	LEU	0	-0.002	-0.016	22.183	0.004	0.004	0.000	0.000	0.000	0.000
244	A	269	ARG	1	0.801	0.896	17.964	0.014	0.014	0.000	0.000	0.000	0.000
245	A	270	PHE	0	-0.041	-0.022	23.118	0.006	0.006	0.000	0.000	0.000	0.000
246	A	271	VAL	0	-0.072	-0.018	26.028	0.001	0.001	0.000	0.000	0.000	0.000
247	A	272	LEU	0	-0.060	-0.037	21.641	0.004	0.004	0.000	0.000	0.000	0.000
248	A	273	ALA	0	0.007	0.000	23.998	0.000	0.000	0.000	0.000	0.000	0.000
249	A	274	PRO	0	0.048	0.048	21.588	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	275	PRO	0	0.005	0.004	22.057	0.003	0.003	0.000	0.000	0.000	0.000
251	A	276	VAL	0	-0.019	0.008	17.325	0.009	0.009	0.000	0.000	0.000	0.000
252	A	277	ALA	0	-0.001	-0.012	17.869	-0.012	-0.012	0.000	0.000	0.000	0.000
253	A	278	PRO	0	0.040	-0.010	18.030	0.003	0.003	0.000	0.000	0.000	0.000
254	A	279	THR	0	0.007	-0.002	14.627	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	280	GLU	-1	-0.913	-0.939	13.606	0.112	0.112	0.000	0.000	0.000	0.000
256	A	281	ALA	0	-0.009	-0.008	13.145	0.021	0.021	0.000	0.000	0.000	0.000
257	A	282	THR	0	-0.011	0.009	12.311	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	283	ASN	0	0.006	-0.015	14.387	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	284	LEU	0	-0.026	-0.019	17.652	0.013	0.013	0.000	0.000	0.000	0.000
260	A	285	LEU	0	-0.009	0.005	19.850	0.003	0.003	0.000	0.000	0.000	0.000
261	A	286	GLY	0	0.038	0.016	23.248	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	287	ALA	0	-0.019	-0.012	25.342	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	288	ALA	0	0.005	0.010	28.260	0.004	0.004	0.000	0.000	0.000	0.000
264	A	289	SER	0	-0.007	-0.017	31.782	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	290	TYR	0	-0.058	-0.079	34.406	0.001	0.001	0.000	0.000	0.000	0.000
266	A	291	LEU	0	0.005	0.007	38.112	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	292	ALA	0	0.047	0.041	40.984	0.001	0.001	0.000	0.000	0.000	0.000
268	A	293	GLU	-1	-0.941	-0.975	43.400	0.000	0.000	0.000	0.000	0.000	0.000
269	A	294	ILE	0	-0.035	-0.004	45.357	0.000	0.000	0.000	0.000	0.000	0.000
270	A	295	GLY	0	0.022	0.011	48.948	0.000	0.000	0.000	0.000	0.000	0.000
271	A	296	PRO	0	-0.044	-0.043	52.685	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	297	ASN	0	-0.028	-0.023	55.238	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	298	THR	0	0.008	0.028	48.992	0.000	0.000	0.000	0.000	0.000	0.000
274	A	299	ASP	-1	-0.702	-0.847	52.108	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	300	ILE	0	-0.013	0.000	47.523	0.000	0.000	0.000	0.000	0.000	0.000
276	A	301	VAL	0	0.007	0.003	47.652	0.000	0.000	0.000	0.000	0.000	0.000
277	A	302	ASP	-1	-0.912	-0.929	47.806	0.000	0.000	0.000	0.000	0.000	0.000
278	A	303	LEU	0	-0.014	-0.004	44.088	0.001	0.001	0.000	0.000	0.000	0.000
279	A	304	ALA	0	0.000	-0.012	43.441	0.001	0.001	0.000	0.000	0.000	0.000
280	A	305	SER	0	-0.066	-0.061	42.879	0.001	0.001	0.000	0.000	0.000	0.000
281	A	306	ASP	-1	-0.838	-0.875	43.733	0.004	0.004	0.000	0.000	0.000	0.000
282	A	307	ILE	0	0.001	0.021	38.630	0.001	0.001	0.000	0.000	0.000	0.000
283	A	308	VAL	0	-0.031	-0.028	38.955	0.002	0.002	0.000	0.000	0.000	0.000
284	A	309	ALA	0	-0.062	-0.027	39.238	0.002	0.002	0.000	0.000	0.000	0.000
285	A	310	THR	0	0.024	-0.009	37.980	0.002	0.002	0.000	0.000	0.000	0.000
286	A	311	LEU	0	0.020	0.034	32.582	0.002	0.002	0.000	0.000	0.000	0.000
287	A	312	ARG	1	0.943	0.959	35.464	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	313	ALA	0	0.003	0.013	37.084	0.003	0.003	0.000	0.000	0.000	0.000
289	A	314	ASP	-1	-0.754	-0.839	33.643	0.015	0.015	0.000	0.000	0.000	0.000
290	A	315	LEU	0	-0.030	-0.016	30.735	0.003	0.003	0.000	0.000	0.000	0.000
291	A	316	ALA	0	-0.034	-0.009	33.160	0.004	0.004	0.000	0.000	0.000	0.000
292	A	317	ASN	0	-0.079	-0.046	35.508	0.003	0.003	0.000	0.000	0.000	0.000
293	A	318	GLY	0	-0.023	-0.003	31.170	0.002	0.002	0.000	0.000	0.000	0.000
294	A	319	VAL	0	-0.015	-0.010	30.288	0.003	0.003	0.000	0.000	0.000	0.000
295	A	320	ILE	0	0.026	0.009	27.962	0.001	0.001	0.000	0.000	0.000	0.000
296	A	321	GLN	0	-0.030	-0.023	26.170	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	322	GLN	0	0.020	0.008	25.275	0.007	0.007	0.000	0.000	0.000	0.000
298	A	323	SER	0	-0.054	0.018	26.653	0.001	0.001	0.000	0.000	0.000	0.000
299	A	324	GLY	0	-0.064	-0.038	23.682	0.000	0.000	0.000	0.000	0.000	0.000
300	A	325	LEU	0	-0.030	0.015	23.550	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	326	HIS	0	0.089	0.052	21.916	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	327	PHE	0	0.000	-0.018	23.872	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	328	GLY	0	0.088	0.046	22.417	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	329	THR	0	-0.058	-0.042	23.392	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	330	ALA	0	0.009	0.019	26.175	0.000	0.000	0.000	0.000	0.000	0.000
306	A	331	PHE	0	-0.062	-0.042	24.552	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	332	GLU	-1	-0.937	-0.974	25.667	-0.019	-0.019	0.000	0.000	0.000	0.000
308	A	333	GLY	0	-0.009	0.011	28.695	0.003	0.003	0.000	0.000	0.000	0.000
309	A	334	THR	0	-0.050	-0.020	32.166	0.003	0.003	0.000	0.000	0.000	0.000
310	A	335	PRO	0	0.027	0.020	32.650	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	336	PRO	0	-0.005	-0.020	34.160	0.000	0.000	0.000	0.000	0.000	0.000
312	A	337	GLY	0	-0.009	-0.002	37.304	0.002	0.002	0.000	0.000	0.000	0.000
313	A	338	LEU	0	0.055	0.006	36.183	0.002	0.002	0.000	0.000	0.000	0.000
314	A	339	PRO	0	-0.006	0.016	39.890	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	340	PRO	0	0.010	-0.008	38.928	0.000	0.000	0.000	0.000	0.000	0.000
316	A	341	LEU	0	0.041	0.031	33.464	0.001	0.001	0.000	0.000	0.000	0.000
317	A	342	VAL	0	-0.044	0.000	36.848	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	343	PHE	0	0.030	0.021	30.538	0.002	0.002	0.000	0.000	0.000	0.000
319	A	344	CYS	0	-0.004	-0.004	33.378	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	345	THR	0	0.012	0.001	28.301	0.003	0.003	0.000	0.000	0.000	0.000
321	A	346	ASP	-1	-0.915	-0.963	31.370	-0.019	-0.019	0.000	0.000	0.000	0.000
322	A	347	ALA	0	-0.010	-0.011	28.844	0.002	0.002	0.000	0.000	0.000	0.000
323	A	348	THR	0	-0.036	-0.036	30.404	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	349	SER	0	-0.036	-0.014	29.342	0.003	0.003	0.000	0.000	0.000	0.000
325	A	350	PHE	0	0.028	0.025	25.276	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	351	PRO	0	-0.019	0.015	30.475	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	352	THR	0	-0.054	-0.059	31.256	0.000	0.000	0.000	0.000	0.000	0.000
328	A	353	MET	0	0.034	0.048	27.499	0.000	0.000	0.000	0.000	0.000	0.000
329	A	354	ARG	1	0.741	0.830	26.959	0.052	0.052	0.000	0.000	0.000	0.000
330	A	355	THR	0	0.076	0.026	29.544	-0.006	-0.006	0.000	0.000	0.000	0.000
331	A	356	PRO	0	-0.019	0.014	30.468	0.006	0.006	0.000	0.000	0.000	0.000
332	A	357	PRO	0	-0.009	-0.019	33.380	0.001	0.001	0.000	0.000	0.000	0.000
333	A	358	GLY	0	-0.006	-0.002	36.983	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	359	LEU	0	-0.029	-0.008	31.656	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	360	GLU	-1	-0.868	-0.923	35.628	-0.044	-0.044	0.000	0.000	0.000	0.000
336	A	361	ILE	0	-0.006	-0.009	30.825	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	362	GLU	-1	-0.867	-0.920	34.751	-0.043	-0.043	0.000	0.000	0.000	0.000
338	A	363	ASP	-1	-0.850	-0.938	35.173	-0.053	-0.053	0.000	0.000	0.000	0.000
339	A	364	ILE	0	0.008	0.016	29.863	-0.005	-0.005	0.000	0.000	0.000	0.000
340	A	365	LYS	1	0.868	0.940	31.668	0.071	0.071	0.000	0.000	0.000	0.000
341	A	366	GLY	0	0.052	0.027	28.716	-0.007	-0.007	0.000	0.000	0.000	0.000
342	A	367	GLN	0	-0.045	-0.024	27.987	0.003	0.003	0.000	0.000	0.000	0.000
343	A	368	PHE	0	0.039	0.023	24.845	-0.007	-0.007	0.000	0.000	0.000	0.000
344	A	369	TYR	0	-0.037	-0.042	24.771	0.000	0.000	0.000	0.000	0.000	0.000
345	A	370	CYS	0	0.012	0.032	24.801	-0.005	-0.005	0.000	0.000	0.000	0.000
346	A	371	SER	0	0.026	0.034	25.423	0.001	0.001	0.000	0.000	0.000	0.000
347	A	372	ILE	0	-0.013	-0.026	27.064	0.008	0.008	0.000	0.000	0.000	0.000
348	A	373	SER	0	-0.100	-0.048	30.078	0.003	0.003	0.000	0.000	0.000	0.000
349	A	374	VAL	0	0.072	0.044	27.027	0.004	0.004	0.000	0.000	0.000	0.000
350	A	375	PRO	0	-0.038	-0.002	29.771	0.000	0.000	0.000	0.000	0.000	0.000
351	A	376	LEU	0	0.003	-0.016	28.495	0.003	0.003	0.000	0.000	0.000	0.000
352	A	377	ASP	-1	-0.880	-0.900	31.579	-0.031	-0.031	0.000	0.000	0.000	0.000
353	A	378	LEU	0	-0.027	-0.014	29.475	0.003	0.003	0.000	0.000	0.000	0.000
354	A	379	TYR	0	0.001	-0.036	33.651	-0.003	-0.003	0.000	0.000	0.000	0.000
355	A	380	SER	0	-0.009	-0.007	32.495	0.001	0.001	0.000	0.000	0.000	0.000
356	A	381	CYS	0	-0.017	-0.009	34.334	0.001	0.001	0.000	0.000	0.000	0.000
357	A	382	ALA	0	0.081	0.025	33.950	0.000	0.000	0.000	0.000	0.000	0.000
358	A	383	VAL	0	-0.027	-0.020	35.889	0.000	0.000	0.000	0.000	0.000	0.000
359	A	384	TYR	0	0.053	0.039	34.465	0.000	0.000	0.000	0.000	0.000	0.000
360	A	385	ALA	0	0.025	0.013	37.837	0.002	0.002	0.000	0.000	0.000	0.000
361	A	386	GLY	0	-0.010	-0.011	40.116	0.002	0.002	0.000	0.000	0.000	0.000
362	A	387	GLN	0	-0.080	-0.069	41.078	0.001	0.001	0.000	0.000	0.000	0.000
363	A	388	LEU	0	-0.025	-0.004	39.419	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	389	ILE	0	-0.051	-0.015	37.115	0.000	0.000	0.000	0.000	0.000	0.000
365	A	390	ILE	0	-0.014	-0.001	38.106	0.000	0.000	0.000	0.000	0.000	0.000
366	A	391	GLU	-1	-0.764	-0.880	33.727	-0.053	-0.053	0.000	0.000	0.000	0.000
367	A	392	HIS	1	0.813	0.887	36.603	0.034	0.034	0.000	0.000	0.000	0.000
368	A	393	HIS	0	-0.054	-0.032	31.333	-0.004	-0.004	0.000	0.000	0.000	0.000
369	A	394	GLY	0	0.117	0.039	33.460	0.003	0.003	0.000	0.000	0.000	0.000
370	A	395	HIS	0	-0.058	-0.038	32.236	0.004	0.004	0.000	0.000	0.000	0.000
371	A	396	ILE	0	0.007	0.020	36.674	0.003	0.003	0.000	0.000	0.000	0.000
372	A	397	ALA	0	-0.017	-0.016	39.837	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	398	GLU	-1	-0.878	-0.939	43.582	-0.024	-0.024	0.000	0.000	0.000	0.000
374	A	399	PRO	0	0.069	0.038	40.376	0.002	0.002	0.000	0.000	0.000	0.000
375	A	400	GLY	0	-0.006	-0.004	42.213	0.001	0.001	0.000	0.000	0.000	0.000
376	A	401	LYS	1	0.845	0.923	44.308	0.023	0.023	0.000	0.000	0.000	0.000
377	A	402	SER	0	0.029	-0.016	42.139	0.000	0.000	0.000	0.000	0.000	0.000
378	A	403	LEU	0	-0.003	0.010	39.918	0.001	0.001	0.000	0.000	0.000	0.000
379	A	404	GLU	-1	-0.837	-0.935	43.673	-0.025	-0.025	0.000	0.000	0.000	0.000
380	A	405	ALA	0	-0.056	-0.023	47.246	0.001	0.001	0.000	0.000	0.000	0.000
381	A	406	ILE	0	0.002	-0.003	42.108	0.001	0.001	0.000	0.000	0.000	0.000
382	A	407	ARG	1	0.892	0.948	44.257	0.025	0.025	0.000	0.000	0.000	0.000
383	A	408	SER	0	0.014	-0.007	46.938	0.001	0.001	0.000	0.000	0.000	0.000
384	A	409	LEU	0	0.018	0.039	47.568	0.001	0.001	0.000	0.000	0.000	0.000
385	A	410	LEU	0	-0.034	-0.025	43.513	0.001	0.001	0.000	0.000	0.000	0.000
386	A	411	CYS	0	-0.083	-0.037	48.072	0.000	0.000	0.000	0.000	0.000	0.000
387	A	412	THR	0	-0.005	-0.003	51.101	0.000	0.000	0.000	0.000	0.000	0.000
388	A	413	VAL	0	0.013	0.006	50.037	0.001	0.001	0.000	0.000	0.000	0.000
389	A	414	PRO	0	-0.052	-0.023	50.316	0.001	0.001	0.000	0.000	0.000	0.000
390	A	415	SER	0	-0.053	-0.012	52.645	0.001	0.001	0.000	0.000	0.000	0.000
391	A	416	GLU	-1	-0.968	-0.987	56.195	-0.010	-0.010	0.000	0.000	0.000	0.000
392	A	417	TYR	0	-0.043	-0.037	53.143	0.000	0.000	0.000	0.000	0.000	0.000
393	A	418	GLY	0	-0.039	-0.020	56.766	0.001	0.001	0.000	0.000	0.000	0.000

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