FMO DATABASE

FMODB ID: VQ3M1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6395817.814258
FMO2-HF: Nuclear repulsion	6246200.960553
FMO2-HF: Total energy	-149616.853705
FMO2-MP2: Total energy	-150053.144033

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.
-6.961	-3.178	11.741	-4.743	-10.784	-0.043

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 : -0.019 / q_NPA : -0.009

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	0.050	0.083	3.690	-2.250	-0.165	-0.005	-1.033	-1.046	0.003
4	A	4	GLY	0	-0.002	-0.007	6.232	0.529	0.529	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.104	-0.109	2.298	-2.638	-1.317	2.709	-1.607	-2.423	-0.022
6	A	6	VAL	0	0.014	0.000	4.624	-0.554	-0.170	0.002	-0.126	-0.261	0.000
7	A	7	ILE	0	-0.011	-0.011	2.187	0.769	1.258	8.865	-3.790	-5.564	-0.012
8	A	8	ARG	1	0.762	0.855	2.940	0.918	-0.136	0.148	1.946	-1.041	-0.012
9	A	9	LYS	1	0.931	0.998	5.551	-0.257	-0.257	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.003	-0.005	9.323	0.002	0.002	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.077	-0.051	11.557	0.020	0.020	0.000	0.000	0.000	0.000
12	A	12	HIS	0	0.048	0.006	13.913	-0.015	-0.015	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.067	-0.010	17.206	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.749	-0.900	12.070	0.032	0.032	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.863	-0.949	15.767	0.015	0.015	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.026	0.042	17.419	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.028	-0.018	17.310	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.029	0.032	16.052	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.050	-0.030	18.143	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.022	-0.009	21.325	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.814	-0.941	20.442	-0.162	-0.162	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.101	-0.045	20.888	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.013	0.016	18.236	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.031	-0.036	21.057	0.017	0.017	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.033	-0.012	22.185	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	26	MET	0	0.003	-0.006	24.650	0.015	0.015	0.000	0.000	0.000	0.000
27	A	27	THR	0	0.039	0.011	26.010	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.029	-0.013	26.757	0.009	0.009	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.044	-0.015	30.494	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.013	-0.002	29.988	0.005	0.005	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.855	0.927	34.448	0.037	0.037	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.033	-0.008	37.233	0.003	0.003	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.012	-0.016	34.857	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.007	0.001	29.495	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.856	-0.930	29.845	-0.088	-0.088	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.019	-0.030	26.695	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.911	-0.938	25.974	-0.128	-0.128	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.044	0.034	24.919	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.100	-0.059	23.441	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.021	-0.031	20.898	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.830	-0.895	20.092	-0.158	-0.158	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.058	-0.024	19.564	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	43	PHE	0	-0.022	-0.028	16.577	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.851	-0.931	15.710	-0.310	-0.310	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.012	-0.001	14.734	-0.020	-0.020	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.062	-0.037	15.127	0.022	0.022	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.001	-0.013	10.675	0.017	0.017	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.929	-0.959	10.596	-0.281	-0.281	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.062	-0.041	10.905	0.117	0.117	0.000	0.000	0.000	0.000
50	A	50	HIS	1	0.766	0.865	10.526	0.129	0.129	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.076	0.036	5.602	-0.062	-0.062	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.007	0.012	6.099	-0.371	-0.371	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.018	-0.025	7.319	-0.124	-0.124	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.012	0.024	7.329	0.076	0.076	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.047	-0.025	6.955	-0.354	-0.354	0.000	0.000	0.000	0.000
56	A	56	HIS	1	0.808	0.877	8.710	0.928	0.928	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.034	-0.025	10.483	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.844	-0.913	11.996	-0.402	-0.402	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.033	-0.003	13.560	0.034	0.034	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.037	-0.019	13.627	0.008	0.008	0.000	0.000	0.000	0.000
61	A	61	SER	0	0.026	-0.015	15.360	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.942	-0.961	15.427	0.122	0.122	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.032	-0.005	18.225	0.010	0.010	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.053	-0.043	15.502	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	65	TRP	0	0.024	0.020	13.757	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.027	-0.028	9.405	0.126	0.126	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.053	0.052	6.078	-0.058	-0.058	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.040	-0.032	6.626	0.197	0.197	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.030	0.006	3.453	-0.474	-0.086	0.021	-0.107	-0.303	0.000
70	A	70	ASP	-1	-0.793	-0.856	5.420	-0.779	-0.779	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.919	-0.977	6.365	-1.776	-1.776	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.025	-0.007	7.175	0.115	0.115	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.054	-0.017	10.713	0.125	0.125	0.000	0.000	0.000	0.000
74	A	74	HIS	0	-0.014	-0.006	11.498	0.163	0.163	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.055	-0.024	13.125	0.076	0.076	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.086	0.051	15.026	0.007	0.007	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.063	-0.023	18.347	0.007	0.007	0.000	0.000	0.000	0.000
78	A	78	CYS	0	0.003	-0.008	21.367	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.037	-0.007	24.049	0.012	0.012	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.020	-0.013	27.597	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.957	-0.968	30.618	-0.074	-0.074	0.000	0.000	0.000	0.000
82	A	94	ALA	0	-0.039	-0.036	30.406	0.002	0.002	0.000	0.000	0.000	0.000
83	A	95	GLU	-1	-0.980	-0.984	29.921	-0.125	-0.125	0.000	0.000	0.000	0.000
84	A	96	LEU	0	0.048	0.015	22.756	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	97	ARG	1	0.897	0.963	21.999	0.215	0.215	0.000	0.000	0.000	0.000
86	A	98	LEU	0	-0.019	0.006	20.991	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	99	ASP	-1	-0.802	-0.920	19.403	-0.210	-0.210	0.000	0.000	0.000	0.000
88	A	100	GLN	0	0.072	0.064	16.565	-0.025	-0.025	0.000	0.000	0.000	0.000
89	A	101	SER	0	-0.052	-0.037	14.958	-0.051	-0.051	0.000	0.000	0.000	0.000
90	A	102	VAL	0	-0.096	-0.039	14.900	-0.047	-0.047	0.000	0.000	0.000	0.000
91	A	103	SER	0	0.062	0.036	13.530	-0.093	-0.093	0.000	0.000	0.000	0.000
92	A	104	LEU	0	-0.034	-0.020	11.445	0.082	0.082	0.000	0.000	0.000	0.000
93	A	105	LEU	0	-0.013	-0.013	13.980	0.057	0.057	0.000	0.000	0.000	0.000
94	A	106	HIS	0	0.015	0.012	15.928	-0.025	-0.025	0.000	0.000	0.000	0.000
95	A	107	LEU	0	0.002	0.018	18.986	0.028	0.028	0.000	0.000	0.000	0.000
96	A	108	GLN	0	0.016	-0.009	21.160	0.001	0.001	0.000	0.000	0.000	0.000
97	A	109	LEU	0	-0.015	0.000	24.645	0.013	0.013	0.000	0.000	0.000	0.000
98	A	110	ILE	0	0.007	0.002	27.439	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	111	LEU	0	0.025	-0.010	30.946	0.008	0.008	0.000	0.000	0.000	0.000
100	A	112	ARG	1	0.903	0.955	33.628	0.075	0.075	0.000	0.000	0.000	0.000
101	A	113	GLU	-1	-0.940	-0.978	37.047	-0.051	-0.051	0.000	0.000	0.000	0.000
102	A	114	GLY	0	-0.027	0.003	39.652	0.000	0.000	0.000	0.000	0.000	0.000
103	A	115	GLY	0	0.054	0.024	36.243	0.000	0.000	0.000	0.000	0.000	0.000
104	A	116	ALA	0	-0.039	0.011	31.888	0.000	0.000	0.000	0.000	0.000	0.000
105	A	117	GLU	-1	-0.950	-0.972	31.314	-0.070	-0.070	0.000	0.000	0.000	0.000
106	A	118	LEU	0	0.016	0.017	24.934	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	119	THR	0	0.021	0.010	25.318	0.013	0.013	0.000	0.000	0.000	0.000
108	A	120	LEU	0	-0.015	0.008	18.878	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	121	TYR	0	-0.022	-0.013	20.509	0.018	0.018	0.000	0.000	0.000	0.000
110	A	122	LEU	0	0.011	-0.005	15.342	-0.027	-0.027	0.000	0.000	0.000	0.000
111	A	123	HIS	0	0.076	0.038	15.383	0.028	0.028	0.000	0.000	0.000	0.000
112	A	124	HIS	0	0.008	-0.001	16.433	0.009	0.009	0.000	0.000	0.000	0.000
113	A	125	CYS	0	-0.044	0.010	13.365	0.019	0.019	0.000	0.000	0.000	0.000
114	A	126	MET	0	-0.014	-0.036	9.540	0.014	0.014	0.000	0.000	0.000	0.000
115	A	127	ALA	0	-0.034	-0.025	13.784	0.018	0.018	0.000	0.000	0.000	0.000
116	A	128	ASP	-1	-0.737	-0.836	16.821	0.009	0.009	0.000	0.000	0.000	0.000
117	A	129	GLY	0	-0.003	-0.021	20.204	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	130	HIS	0	-0.057	-0.018	22.141	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	131	HIS	0	-0.030	-0.015	13.402	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	132	GLY	0	0.053	0.017	19.015	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	133	ALA	0	-0.011	-0.005	20.013	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	134	VAL	0	0.003	-0.005	19.394	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	135	LEU	0	-0.007	0.016	15.523	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	136	VAL	0	-0.020	-0.012	19.470	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	137	ASP	-1	-0.926	-0.974	22.478	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	138	GLU	-1	-0.794	-0.883	17.307	-0.027	-0.027	0.000	0.000	0.000	0.000
127	A	139	LEU	0	-0.009	-0.008	20.316	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	140	PHE	0	0.035	-0.004	21.685	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	141	SER	0	-0.053	-0.026	23.774	0.007	0.007	0.000	0.000	0.000	0.000
130	A	142	ARG	1	0.828	0.920	17.445	0.049	0.049	0.000	0.000	0.000	0.000
131	A	143	TYR	0	0.054	0.038	23.498	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	144	THR	0	-0.027	-0.022	25.713	0.003	0.003	0.000	0.000	0.000	0.000
133	A	145	ASP	-1	-0.866	-0.927	25.406	-0.021	-0.021	0.000	0.000	0.000	0.000
134	A	146	ALA	0	0.002	0.012	24.699	0.002	0.002	0.000	0.000	0.000	0.000
135	A	147	VAL	0	-0.040	-0.002	26.646	0.000	0.000	0.000	0.000	0.000	0.000
136	A	148	THR	0	-0.131	-0.061	30.198	0.005	0.005	0.000	0.000	0.000	0.000
137	A	149	THR	0	-0.089	-0.046	28.527	0.006	0.006	0.000	0.000	0.000	0.000
138	A	150	GLY	0	0.000	0.006	28.530	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	151	ASP	-1	-0.916	-0.974	23.093	-0.053	-0.053	0.000	0.000	0.000	0.000
140	A	152	PRO	0	0.043	0.028	20.993	0.009	0.009	0.000	0.000	0.000	0.000
141	A	153	GLY	0	0.029	0.023	22.425	0.005	0.005	0.000	0.000	0.000	0.000
142	A	154	PRO	0	-0.027	-0.026	20.488	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	155	ILE	0	0.041	0.033	13.971	0.011	0.011	0.000	0.000	0.000	0.000
144	A	156	THR	0	-0.086	-0.040	14.782	0.021	0.021	0.000	0.000	0.000	0.000
145	A	157	PRO	0	-0.009	0.008	9.419	0.004	0.004	0.000	0.000	0.000	0.000
146	A	158	GLN	0	-0.002	0.000	10.820	0.090	0.090	0.000	0.000	0.000	0.000
147	A	159	PRO	0	-0.025	-0.016	7.061	0.098	0.098	0.000	0.000	0.000	0.000
148	A	160	THR	0	-0.005	-0.019	3.585	-0.139	0.031	0.001	-0.026	-0.146	0.000
149	A	161	PRO	0	0.023	0.045	6.724	0.001	0.001	0.000	0.000	0.000	0.000
150	A	162	LEU	0	-0.013	-0.013	9.459	-0.023	-0.023	0.000	0.000	0.000	0.000
151	A	163	SER	0	0.062	0.052	11.339	-0.029	-0.029	0.000	0.000	0.000	0.000
152	A	164	MET	0	0.059	0.030	13.088	0.019	0.019	0.000	0.000	0.000	0.000
153	A	165	GLU	-1	-0.829	-0.939	15.143	0.096	0.096	0.000	0.000	0.000	0.000
154	A	166	ALA	0	-0.026	0.000	12.340	0.016	0.016	0.000	0.000	0.000	0.000
155	A	167	VAL	0	0.024	0.006	14.323	0.010	0.010	0.000	0.000	0.000	0.000
156	A	168	LEU	0	-0.050	-0.041	16.701	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	169	ALA	0	0.023	0.021	16.266	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	170	GLN	0	-0.064	-0.025	14.089	-0.017	-0.017	0.000	0.000	0.000	0.000
159	A	171	ARG	1	0.768	0.891	18.047	-0.146	-0.146	0.000	0.000	0.000	0.000
160	A	172	GLY	0	0.016	-0.002	21.663	0.001	0.001	0.000	0.000	0.000	0.000
161	A	173	ILE	0	-0.059	-0.027	22.462	0.001	0.001	0.000	0.000	0.000	0.000
162	A	174	ARG	1	0.970	1.007	21.819	-0.083	-0.083	0.000	0.000	0.000	0.000
163	A	175	LYS	1	1.024	1.022	21.900	-0.062	-0.062	0.000	0.000	0.000	0.000
164	A	176	GLN	0	-0.062	-0.026	24.103	0.002	0.002	0.000	0.000	0.000	0.000
165	A	177	GLY	0	-0.044	-0.040	27.503	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	178	LEU	0	0.083	0.066	29.099	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	179	SER	0	-0.093	-0.121	28.575	0.004	0.004	0.000	0.000	0.000	0.000
168	A	180	GLY	0	0.125	-0.067	29.251	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	181	ALA	0	0.036	0.043	31.007	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	182	GLU	-1	-0.933	-0.900	32.573	0.041	0.041	0.000	0.000	0.000	0.000
171	A	183	ARG	1	0.886	0.940	34.509	-0.023	-0.023	0.000	0.000	0.000	0.000
172	A	184	PHE	0	-0.033	-0.015	35.147	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	185	MET	0	0.048	0.005	36.332	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	186	SER	0	-0.035	-0.011	38.828	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	187	VAL	0	0.007	0.004	41.286	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	188	MET	0	0.002	0.014	36.081	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	189	TYR	0	-0.078	-0.038	38.519	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	190	ALA	0	-0.024	0.021	43.502	0.000	0.000	0.000	0.000	0.000	0.000
179	A	191	TYR	0	-0.009	-0.012	45.517	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	205	PRO	0	-0.065	-0.017	21.755	0.001	0.001	0.000	0.000	0.000	0.000
181	A	206	GLY	0	0.010	-0.011	23.887	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	207	LEU	0	-0.018	-0.013	25.081	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	208	PRO	0	0.086	0.025	22.842	0.015	0.015	0.000	0.000	0.000	0.000
184	A	209	GLN	0	-0.072	-0.037	26.164	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	210	ALA	0	0.015	0.017	29.182	0.004	0.004	0.000	0.000	0.000	0.000
186	A	211	VAL	0	-0.036	0.006	28.929	0.005	0.005	0.000	0.000	0.000	0.000
187	A	212	PRO	0	-0.031	0.002	31.656	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	213	VAL	0	0.080	0.025	32.217	0.003	0.003	0.000	0.000	0.000	0.000
189	A	214	THR	0	-0.047	-0.021	35.451	0.000	0.000	0.000	0.000	0.000	0.000
190	A	215	ARG	1	0.836	0.922	33.995	0.038	0.038	0.000	0.000	0.000	0.000
191	A	216	LEU	0	-0.033	0.001	39.339	0.000	0.000	0.000	0.000	0.000	0.000
192	A	217	TRP	0	0.020	0.011	38.429	0.002	0.002	0.000	0.000	0.000	0.000
193	A	218	LEU	0	0.003	-0.012	43.011	0.002	0.002	0.000	0.000	0.000	0.000
194	A	219	SER	0	-0.007	-0.010	44.989	0.000	0.000	0.000	0.000	0.000	0.000
195	A	220	LYS	1	1.031	0.997	45.545	0.017	0.017	0.000	0.000	0.000	0.000
196	A	221	GLN	0	-0.006	-0.002	46.968	0.001	0.001	0.000	0.000	0.000	0.000
197	A	222	GLN	0	0.117	0.054	48.423	0.000	0.000	0.000	0.000	0.000	0.000
198	A	223	THR	0	0.018	0.029	43.081	0.001	0.001	0.000	0.000	0.000	0.000
199	A	224	SER	0	-0.001	-0.015	46.065	0.002	0.002	0.000	0.000	0.000	0.000
200	A	225	ASP	-1	-0.926	-0.947	47.856	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	226	LEU	0	0.020	0.012	44.425	0.001	0.001	0.000	0.000	0.000	0.000
202	A	227	MET	0	-0.062	-0.041	43.495	0.002	0.002	0.000	0.000	0.000	0.000
203	A	228	ALA	0	-0.089	-0.030	46.115	0.002	0.002	0.000	0.000	0.000	0.000
204	A	229	PHE	0	0.076	0.033	48.247	0.001	0.001	0.000	0.000	0.000	0.000
205	A	230	GLY	0	0.057	0.029	45.834	0.001	0.001	0.000	0.000	0.000	0.000
206	A	231	ARG	1	0.900	0.946	45.142	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	232	GLU	-1	-0.975	-0.974	47.171	0.004	0.004	0.000	0.000	0.000	0.000
208	A	233	HIS	1	0.895	0.939	48.729	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	234	ARG	1	0.873	0.951	46.432	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	235	LEU	0	0.033	0.027	43.537	0.001	0.001	0.000	0.000	0.000	0.000
211	A	236	SER	0	-0.015	-0.014	39.747	0.000	0.000	0.000	0.000	0.000	0.000
212	A	237	LEU	0	0.061	0.018	40.079	0.000	0.000	0.000	0.000	0.000	0.000
213	A	238	ASN	0	0.043	0.026	36.176	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	239	ALA	0	0.018	0.017	38.466	0.000	0.000	0.000	0.000	0.000	0.000
215	A	240	VAL	0	0.002	-0.003	40.412	0.000	0.000	0.000	0.000	0.000	0.000
216	A	241	VAL	0	0.012	-0.003	39.260	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	242	ALA	0	0.047	0.030	38.530	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	243	ALA	0	0.029	0.023	40.283	0.000	0.000	0.000	0.000	0.000	0.000
219	A	244	ALA	0	0.000	-0.006	43.846	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	245	ILE	0	-0.001	-0.007	38.446	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	246	LEU	0	0.013	-0.009	40.053	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	247	LEU	0	-0.010	-0.019	43.218	0.000	0.000	0.000	0.000	0.000	0.000
223	A	248	THR	0	-0.041	-0.027	45.132	0.000	0.000	0.000	0.000	0.000	0.000
224	A	249	GLU	-1	-0.821	-0.887	41.484	-0.011	-0.011	0.000	0.000	0.000	0.000
225	A	250	TRP	0	-0.004	0.008	44.875	0.000	0.000	0.000	0.000	0.000	0.000
226	A	251	GLN	0	-0.047	-0.029	47.788	0.001	0.001	0.000	0.000	0.000	0.000
227	A	252	LEU	0	-0.029	-0.015	46.604	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	253	ARG	1	0.827	0.923	40.617	0.004	0.004	0.000	0.000	0.000	0.000
229	A	254	ASN	0	-0.084	-0.020	47.915	0.000	0.000	0.000	0.000	0.000	0.000
230	A	255	THR	0	-0.004	-0.014	48.964	0.000	0.000	0.000	0.000	0.000	0.000
231	A	256	PRO	0	0.024	0.005	50.107	0.000	0.000	0.000	0.000	0.000	0.000
232	A	257	HIS	0	-0.032	-0.029	51.213	0.000	0.000	0.000	0.000	0.000	0.000
233	A	258	VAL	0	-0.048	-0.004	47.049	0.001	0.001	0.000	0.000	0.000	0.000
234	A	259	PRO	0	0.019	0.010	44.049	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	260	ILE	0	-0.019	-0.022	41.031	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	261	PRO	0	-0.032	-0.003	37.548	0.001	0.001	0.000	0.000	0.000	0.000
237	A	262	TYR	0	0.023	0.001	36.083	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	263	VAL	0	0.022	-0.007	30.673	0.003	0.003	0.000	0.000	0.000	0.000
239	A	264	TYR	0	0.013	0.019	31.410	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	265	PRO	0	-0.014	0.000	27.020	0.004	0.004	0.000	0.000	0.000	0.000
241	A	266	VAL	0	0.004	-0.003	27.123	0.000	0.000	0.000	0.000	0.000	0.000
242	A	267	ASP	-1	-0.743	-0.880	23.001	0.043	0.043	0.000	0.000	0.000	0.000
243	A	268	LEU	0	-0.002	-0.018	22.566	0.003	0.003	0.000	0.000	0.000	0.000
244	A	269	ARG	1	0.788	0.923	17.803	-0.039	-0.039	0.000	0.000	0.000	0.000
245	A	270	PHE	0	-0.035	-0.022	23.088	0.007	0.007	0.000	0.000	0.000	0.000
246	A	271	VAL	0	-0.067	-0.012	26.024	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	272	LEU	0	-0.054	-0.038	21.436	0.003	0.003	0.000	0.000	0.000	0.000
248	A	273	ALA	0	-0.008	0.000	23.777	0.000	0.000	0.000	0.000	0.000	0.000
249	A	274	PRO	0	0.006	0.030	21.563	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	275	PRO	0	0.048	0.019	22.113	0.006	0.006	0.000	0.000	0.000	0.000
251	A	276	VAL	0	0.013	0.009	17.317	0.011	0.011	0.000	0.000	0.000	0.000
252	A	277	ALA	0	-0.012	-0.028	18.103	-0.016	-0.016	0.000	0.000	0.000	0.000
253	A	278	PRO	0	0.026	-0.025	18.062	0.007	0.007	0.000	0.000	0.000	0.000
254	A	279	THR	0	0.037	0.010	14.245	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	280	GLU	-1	-0.888	-0.903	13.582	0.187	0.187	0.000	0.000	0.000	0.000
256	A	281	ALA	0	-0.012	-0.008	13.080	0.032	0.032	0.000	0.000	0.000	0.000
257	A	282	THR	0	-0.004	0.008	11.952	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	283	ASN	0	-0.021	-0.031	14.277	-0.016	-0.016	0.000	0.000	0.000	0.000
259	A	284	LEU	0	-0.023	-0.022	17.584	0.015	0.015	0.000	0.000	0.000	0.000
260	A	285	LEU	0	-0.011	0.004	19.829	0.000	0.000	0.000	0.000	0.000	0.000
261	A	286	GLY	0	0.030	0.012	23.217	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	287	ALA	0	-0.029	-0.011	25.368	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	288	ALA	0	0.000	0.006	28.285	0.004	0.004	0.000	0.000	0.000	0.000
264	A	289	SER	0	-0.023	-0.027	31.812	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	290	TYR	0	-0.071	-0.068	34.450	0.001	0.001	0.000	0.000	0.000	0.000
266	A	291	LEU	0	0.011	0.010	38.146	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	292	ALA	0	0.040	0.041	41.025	0.001	0.001	0.000	0.000	0.000	0.000
268	A	293	GLU	-1	-0.956	-0.978	43.410	0.009	0.009	0.000	0.000	0.000	0.000
269	A	294	ILE	0	-0.037	0.002	45.336	0.000	0.000	0.000	0.000	0.000	0.000
270	A	295	GLY	0	0.015	0.005	48.935	0.000	0.000	0.000	0.000	0.000	0.000
271	A	296	PRO	0	-0.048	-0.049	52.673	0.000	0.000	0.000	0.000	0.000	0.000
272	A	297	ASN	0	-0.013	-0.016	55.209	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	298	THR	0	0.008	0.035	48.995	0.000	0.000	0.000	0.000	0.000	0.000
274	A	299	ASP	-1	-0.741	-0.859	52.058	0.003	0.003	0.000	0.000	0.000	0.000
275	A	300	ILE	0	0.021	0.009	47.166	0.001	0.001	0.000	0.000	0.000	0.000
276	A	301	VAL	0	-0.006	-0.001	47.592	0.001	0.001	0.000	0.000	0.000	0.000
277	A	302	ASP	-1	-0.926	-0.953	47.763	0.009	0.009	0.000	0.000	0.000	0.000
278	A	303	LEU	0	-0.003	0.004	44.375	0.001	0.001	0.000	0.000	0.000	0.000
279	A	304	ALA	0	-0.001	-0.012	43.390	0.001	0.001	0.000	0.000	0.000	0.000
280	A	305	SER	0	-0.034	-0.035	42.841	0.002	0.002	0.000	0.000	0.000	0.000
281	A	306	ASP	-1	-0.839	-0.894	43.726	0.016	0.016	0.000	0.000	0.000	0.000
282	A	307	ILE	0	-0.004	0.017	38.473	0.002	0.002	0.000	0.000	0.000	0.000
283	A	308	VAL	0	-0.039	-0.029	38.944	0.002	0.002	0.000	0.000	0.000	0.000
284	A	309	ALA	0	-0.067	-0.033	39.240	0.003	0.003	0.000	0.000	0.000	0.000
285	A	310	THR	0	0.028	-0.007	37.971	0.003	0.003	0.000	0.000	0.000	0.000
286	A	311	LEU	0	0.022	0.032	32.576	0.002	0.002	0.000	0.000	0.000	0.000
287	A	312	ARG	1	0.940	0.960	35.514	-0.019	-0.019	0.000	0.000	0.000	0.000
288	A	313	ALA	0	-0.001	0.009	37.152	0.003	0.003	0.000	0.000	0.000	0.000
289	A	314	ASP	-1	-0.803	-0.896	33.748	0.031	0.031	0.000	0.000	0.000	0.000
290	A	315	LEU	0	-0.039	-0.025	30.832	0.004	0.004	0.000	0.000	0.000	0.000
291	A	316	ALA	0	-0.037	-0.014	33.264	0.004	0.004	0.000	0.000	0.000	0.000
292	A	317	ASN	0	-0.030	-0.012	35.649	0.003	0.003	0.000	0.000	0.000	0.000
293	A	318	GLY	0	-0.018	-0.008	31.308	0.002	0.002	0.000	0.000	0.000	0.000
294	A	319	VAL	0	0.052	0.010	30.441	0.004	0.004	0.000	0.000	0.000	0.000
295	A	320	ILE	0	-0.046	-0.038	27.888	0.002	0.002	0.000	0.000	0.000	0.000
296	A	321	GLN	0	-0.024	-0.012	26.281	0.000	0.000	0.000	0.000	0.000	0.000
297	A	322	GLN	0	-0.018	-0.025	25.420	0.007	0.007	0.000	0.000	0.000	0.000
298	A	323	SER	0	-0.062	0.015	26.844	0.000	0.000	0.000	0.000	0.000	0.000
299	A	324	GLY	0	-0.057	-0.034	23.836	0.002	0.002	0.000	0.000	0.000	0.000
300	A	325	LEU	0	-0.026	0.070	23.672	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	326	HIS	0	0.077	0.044	21.832	0.000	0.000	0.000	0.000	0.000	0.000
302	A	327	PHE	0	-0.005	-0.030	23.914	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	328	GLY	0	0.076	0.044	22.395	-0.006	-0.006	0.000	0.000	0.000	0.000
304	A	329	THR	0	-0.050	-0.031	23.362	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	330	ALA	0	0.031	0.021	26.185	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	331	PHE	0	-0.066	-0.043	24.471	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	332	GLU	-1	-0.945	-0.973	25.617	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	333	GLY	0	-0.008	0.011	28.687	0.002	0.002	0.000	0.000	0.000	0.000
309	A	334	THR	0	-0.051	-0.015	32.159	0.004	0.004	0.000	0.000	0.000	0.000
310	A	335	PRO	0	0.016	0.017	32.725	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	336	PRO	0	-0.016	-0.018	34.232	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	337	GLY	0	0.000	-0.011	37.385	0.002	0.002	0.000	0.000	0.000	0.000
313	A	338	LEU	0	0.065	0.009	36.321	0.002	0.002	0.000	0.000	0.000	0.000
314	A	339	PRO	0	-0.019	0.019	39.951	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	340	PRO	0	0.019	-0.010	38.937	0.001	0.001	0.000	0.000	0.000	0.000
316	A	341	LEU	0	0.043	0.013	33.420	0.001	0.001	0.000	0.000	0.000	0.000
317	A	342	VAL	0	-0.040	0.001	36.807	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	343	PHE	0	0.044	0.033	30.120	0.003	0.003	0.000	0.000	0.000	0.000
319	A	344	CYS	0	-0.013	-0.013	33.306	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	345	THR	0	0.023	0.004	28.063	0.004	0.004	0.000	0.000	0.000	0.000
321	A	346	ASP	-1	-0.906	-0.958	31.246	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	347	ALA	0	-0.005	-0.005	28.509	0.003	0.003	0.000	0.000	0.000	0.000
323	A	348	THR	0	-0.039	-0.026	30.172	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	349	SER	0	-0.049	-0.016	28.272	0.004	0.004	0.000	0.000	0.000	0.000
325	A	350	PHE	0	0.037	0.015	25.057	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	351	PRO	0	-0.021	0.011	30.300	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	352	THR	0	-0.041	-0.047	31.177	0.001	0.001	0.000	0.000	0.000	0.000
328	A	353	MET	0	0.041	0.047	27.715	0.002	0.002	0.000	0.000	0.000	0.000
329	A	354	ARG	1	0.796	0.889	27.432	0.021	0.021	0.000	0.000	0.000	0.000
330	A	355	THR	0	0.059	0.020	29.608	-0.005	-0.005	0.000	0.000	0.000	0.000
331	A	356	PRO	0	-0.028	0.012	30.561	0.005	0.005	0.000	0.000	0.000	0.000
332	A	357	PRO	0	-0.006	-0.014	33.448	0.000	0.000	0.000	0.000	0.000	0.000
333	A	358	GLY	0	0.000	-0.002	37.043	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	359	LEU	0	-0.033	-0.009	31.598	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	360	GLU	-1	-0.939	-0.970	35.676	-0.030	-0.030	0.000	0.000	0.000	0.000
336	A	361	ILE	0	-0.022	-0.017	31.046	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	362	GLU	-1	-0.903	-0.953	34.791	-0.032	-0.032	0.000	0.000	0.000	0.000
338	A	363	ASP	-1	-0.860	-0.946	35.205	-0.039	-0.039	0.000	0.000	0.000	0.000
339	A	364	ILE	0	-0.018	0.001	30.073	-0.004	-0.004	0.000	0.000	0.000	0.000
340	A	365	LYS	1	0.880	0.939	31.648	0.056	0.056	0.000	0.000	0.000	0.000
341	A	366	GLY	0	0.037	0.033	28.686	-0.006	-0.006	0.000	0.000	0.000	0.000
342	A	367	GLN	0	-0.042	-0.022	27.924	0.003	0.003	0.000	0.000	0.000	0.000
343	A	368	PHE	0	0.037	0.022	25.143	-0.006	-0.006	0.000	0.000	0.000	0.000
344	A	369	TYR	0	-0.010	-0.022	24.694	0.000	0.000	0.000	0.000	0.000	0.000
345	A	370	CYS	0	0.011	0.041	24.619	-0.005	-0.005	0.000	0.000	0.000	0.000
346	A	371	SER	0	0.018	0.032	25.266	0.000	0.000	0.000	0.000	0.000	0.000
347	A	372	ILE	0	0.002	-0.020	26.906	0.009	0.009	0.000	0.000	0.000	0.000
348	A	373	SER	0	-0.112	-0.058	29.961	0.003	0.003	0.000	0.000	0.000	0.000
349	A	374	VAL	0	0.071	0.043	26.903	0.004	0.004	0.000	0.000	0.000	0.000
350	A	375	PRO	0	-0.047	-0.006	29.759	0.000	0.000	0.000	0.000	0.000	0.000
351	A	376	LEU	0	0.010	-0.012	28.468	0.003	0.003	0.000	0.000	0.000	0.000
352	A	377	ASP	-1	-0.875	-0.911	31.475	-0.022	-0.022	0.000	0.000	0.000	0.000
353	A	378	LEU	0	-0.036	-0.021	29.729	0.004	0.004	0.000	0.000	0.000	0.000
354	A	379	TYR	0	-0.023	-0.053	33.530	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	380	SER	0	0.006	-0.007	32.203	0.001	0.001	0.000	0.000	0.000	0.000
356	A	381	CYS	0	-0.010	-0.002	34.159	0.000	0.000	0.000	0.000	0.000	0.000
357	A	382	ALA	0	0.091	0.012	33.449	0.001	0.001	0.000	0.000	0.000	0.000
358	A	383	VAL	0	-0.028	-0.015	35.505	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	384	TYR	0	0.068	0.051	34.215	0.002	0.002	0.000	0.000	0.000	0.000
360	A	385	ALA	0	0.033	0.018	37.624	0.001	0.001	0.000	0.000	0.000	0.000
361	A	386	GLY	0	-0.022	-0.014	39.924	0.001	0.001	0.000	0.000	0.000	0.000
362	A	387	GLN	0	-0.077	-0.067	40.792	0.000	0.000	0.000	0.000	0.000	0.000
363	A	388	LEU	0	-0.033	0.002	39.103	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	389	ILE	0	-0.055	-0.018	36.780	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	390	ILE	0	0.002	0.002	37.737	0.001	0.001	0.000	0.000	0.000	0.000
366	A	391	GLU	-1	-0.787	-0.915	33.622	-0.039	-0.039	0.000	0.000	0.000	0.000
367	A	392	HIS	1	0.819	0.903	36.462	0.025	0.025	0.000	0.000	0.000	0.000
368	A	393	HIS	0	-0.043	-0.012	31.393	-0.005	-0.005	0.000	0.000	0.000	0.000
369	A	394	GLY	0	0.111	0.033	33.306	0.003	0.003	0.000	0.000	0.000	0.000
370	A	395	HIS	0	-0.056	-0.041	32.386	0.003	0.003	0.000	0.000	0.000	0.000
371	A	396	ILE	0	-0.001	0.020	36.521	0.003	0.003	0.000	0.000	0.000	0.000
372	A	397	ALA	0	-0.005	-0.013	39.697	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	398	GLU	-1	-0.963	-0.989	43.436	-0.020	-0.020	0.000	0.000	0.000	0.000
374	A	399	PRO	0	0.045	0.022	40.211	0.002	0.002	0.000	0.000	0.000	0.000
375	A	400	GLY	0	0.013	0.003	42.036	0.001	0.001	0.000	0.000	0.000	0.000
376	A	401	LYS	1	0.934	0.986	44.075	0.017	0.017	0.000	0.000	0.000	0.000
377	A	402	SER	0	0.034	0.003	42.036	0.000	0.000	0.000	0.000	0.000	0.000
378	A	403	LEU	0	0.019	0.012	39.426	0.001	0.001	0.000	0.000	0.000	0.000
379	A	404	GLU	-1	-0.856	-0.943	43.501	-0.017	-0.017	0.000	0.000	0.000	0.000
380	A	405	ALA	0	-0.051	-0.020	47.046	0.001	0.001	0.000	0.000	0.000	0.000
381	A	406	ILE	0	-0.010	-0.008	42.067	0.001	0.001	0.000	0.000	0.000	0.000
382	A	407	ARG	1	0.910	0.969	44.203	0.015	0.015	0.000	0.000	0.000	0.000
383	A	408	SER	0	0.017	-0.013	46.725	0.001	0.001	0.000	0.000	0.000	0.000
384	A	409	LEU	0	0.010	0.031	47.671	0.001	0.001	0.000	0.000	0.000	0.000
385	A	410	LEU	0	-0.022	-0.022	43.267	0.001	0.001	0.000	0.000	0.000	0.000
386	A	411	CYS	0	-0.111	-0.040	47.911	0.000	0.000	0.000	0.000	0.000	0.000
387	A	412	THR	0	0.001	0.014	50.868	0.000	0.000	0.000	0.000	0.000	0.000
388	A	413	VAL	0	0.006	0.000	49.642	0.001	0.001	0.000	0.000	0.000	0.000
389	A	414	PRO	0	-0.056	-0.021	50.288	0.001	0.001	0.000	0.000	0.000	0.000
390	A	415	SER	0	-0.028	0.001	52.493	0.000	0.000	0.000	0.000	0.000	0.000
391	A	416	GLU	-1	-0.973	-0.993	56.028	-0.003	-0.003	0.000	0.000	0.000	0.000
392	A	417	TYR	0	-0.055	-0.041	53.353	0.000	0.000	0.000	0.000	0.000	0.000
393	A	418	GLY	0	-0.037	-0.019	56.652	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)