FMO DATABASE

FMODB ID: G5311

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	OptAll
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	-6396346.414598
FMO2-HF: Nuclear repulsion	6246724.532693
FMO2-HF: Total energy	-149621.881906
FMO2-MP2: Total energy	-150057.426031

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.
-15.221	-6.695	6.722	-5.955	-9.291	-0.033

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 : -0.008 / q_NPA : 0.007

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	0.031	0.033	3.770	-2.215	-0.014	-0.005	-1.222	-0.973	0.005
4	A	4	GLY	0	0.016	0.002	6.010	0.470	0.470	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.094	-0.059	2.346	-3.282	-0.916	1.815	-1.776	-2.405	-0.018
6	A	6	VAL	0	0.014	-0.005	3.981	-0.685	-0.343	0.001	-0.091	-0.252	0.000
7	A	7	ILE	0	0.003	0.003	2.562	-2.838	0.024	2.160	-1.902	-3.120	-0.007
8	A	8	ARG	1	0.767	0.850	2.543	-3.575	-3.411	1.485	-0.225	-1.423	-0.014
9	A	9	LYS	1	0.803	0.928	5.181	0.011	0.033	-0.001	-0.002	-0.019	0.000
10	A	10	LEU	0	-0.002	-0.002	8.948	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.034	-0.036	11.637	0.000	0.000	0.000	0.000	0.000	0.000
12	A	12	HIS	0	0.019	-0.007	14.137	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.054	-0.029	17.494	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.782	-0.894	12.665	0.097	0.097	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.834	-0.933	15.073	0.065	0.065	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.005	0.014	17.527	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.005	-0.010	17.897	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.026	0.023	16.485	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.058	-0.024	18.519	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	20	TYR	0	0.000	-0.006	21.755	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.773	-0.884	19.817	-0.081	-0.081	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.027	-0.005	21.071	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.008	0.019	16.845	0.004	0.004	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.015	-0.016	20.756	0.009	0.009	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.021	-0.003	21.652	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	26	MET	0	-0.007	0.001	24.062	0.011	0.011	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.016	-0.012	25.819	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.037	-0.015	26.700	0.007	0.007	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.036	-0.013	30.394	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.006	-0.004	30.035	0.003	0.003	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.722	0.837	34.558	0.041	0.041	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.052	0.010	36.879	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.040	-0.023	34.574	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.001	-0.004	29.188	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.887	-0.944	30.042	-0.101	-0.101	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.016	-0.019	27.134	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.896	-0.935	25.974	-0.140	-0.140	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.041	0.024	24.846	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.070	-0.043	23.402	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.049	-0.041	20.477	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.863	-0.925	20.261	-0.188	-0.188	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.068	-0.036	20.122	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	43	PHE	0	-0.010	-0.023	16.307	0.008	0.008	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.783	-0.890	15.828	-0.292	-0.292	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.028	0.012	15.029	-0.036	-0.036	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.059	-0.017	15.626	0.014	0.014	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.011	-0.013	11.238	0.012	0.012	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.932	-0.970	10.875	-0.428	-0.428	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.041	-0.033	11.093	0.037	0.037	0.000	0.000	0.000	0.000
50	A	50	HIS	1	0.753	0.858	11.116	0.133	0.133	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.063	0.041	6.347	0.019	0.019	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.018	-0.012	5.931	-0.176	-0.176	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.010	0.003	6.974	-0.047	-0.047	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.012	0.029	7.345	0.035	0.035	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.046	-0.040	6.427	-0.360	-0.360	0.000	0.000	0.000	0.000
56	A	56	HIS	1	0.783	0.863	8.035	0.601	0.601	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.000	-0.014	9.770	0.061	0.061	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.865	-0.932	11.149	-0.155	-0.155	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.039	-0.008	13.527	0.030	0.030	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.030	-0.020	13.266	0.003	0.003	0.000	0.000	0.000	0.000
61	A	61	SER	0	0.014	-0.017	15.187	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.912	-0.941	14.382	0.160	0.160	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.018	-0.007	17.005	0.003	0.003	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.027	0.011	15.441	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	65	TRP	0	0.003	-0.010	13.644	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.018	-0.012	9.208	0.026	0.026	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.032	0.025	7.037	-0.052	-0.052	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.052	-0.032	5.901	0.345	0.345	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.039	0.026	2.284	-0.716	-0.385	1.268	-0.696	-0.904	0.001
70	A	70	ASP	-1	-0.814	-0.881	4.295	-0.801	-0.696	-0.001	-0.025	-0.078	0.000
71	A	71	ASP	-1	-0.884	-0.934	5.995	-1.455	-1.455	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.056	0.003	7.805	0.109	0.109	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.066	-0.014	10.704	0.124	0.124	0.000	0.000	0.000	0.000
74	A	74	HIS	0	-0.053	-0.043	10.454	0.165	0.165	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.059	-0.026	12.520	0.076	0.076	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.071	0.045	14.537	0.003	0.003	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.065	-0.026	18.000	0.012	0.012	0.000	0.000	0.000	0.000
78	A	78	CYS	0	-0.014	-0.009	21.065	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.016	-0.007	23.505	0.013	0.013	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.036	-0.023	27.007	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.946	-0.963	30.063	-0.069	-0.069	0.000	0.000	0.000	0.000
82	A	94	ALA	0	-0.027	-0.038	29.476	0.001	0.001	0.000	0.000	0.000	0.000
83	A	95	GLU	-1	-0.961	-0.973	28.984	-0.092	-0.092	0.000	0.000	0.000	0.000
84	A	96	LEU	0	0.010	0.011	21.852	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	97	ARG	1	0.799	0.887	21.126	0.134	0.134	0.000	0.000	0.000	0.000
86	A	98	LEU	0	0.010	0.025	19.975	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	99	ASP	-1	-0.761	-0.867	18.425	-0.112	-0.112	0.000	0.000	0.000	0.000
88	A	100	GLN	0	0.001	-0.014	15.745	-0.018	-0.018	0.000	0.000	0.000	0.000
89	A	101	SER	0	-0.080	-0.047	14.112	-0.019	-0.019	0.000	0.000	0.000	0.000
90	A	102	VAL	0	-0.073	-0.033	14.252	-0.032	-0.032	0.000	0.000	0.000	0.000
91	A	103	SER	0	0.050	0.021	12.583	-0.064	-0.064	0.000	0.000	0.000	0.000
92	A	104	LEU	0	-0.007	-0.005	10.718	0.061	0.061	0.000	0.000	0.000	0.000
93	A	105	LEU	0	-0.025	-0.011	13.581	0.046	0.046	0.000	0.000	0.000	0.000
94	A	106	HIS	0	0.004	0.000	15.125	-0.034	-0.034	0.000	0.000	0.000	0.000
95	A	107	LEU	0	0.001	0.012	18.199	0.023	0.023	0.000	0.000	0.000	0.000
96	A	108	GLN	0	0.013	0.011	20.880	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	109	LEU	0	0.012	0.001	24.380	0.009	0.009	0.000	0.000	0.000	0.000
98	A	110	ILE	0	0.006	0.008	27.319	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	111	LEU	0	0.036	0.001	30.762	0.007	0.007	0.000	0.000	0.000	0.000
100	A	112	ARG	1	0.855	0.903	33.469	0.065	0.065	0.000	0.000	0.000	0.000
101	A	113	GLU	-1	-0.955	-0.978	37.047	-0.051	-0.051	0.000	0.000	0.000	0.000
102	A	114	GLY	0	0.006	0.006	39.951	0.000	0.000	0.000	0.000	0.000	0.000
103	A	115	GLY	0	0.003	0.002	35.919	0.001	0.001	0.000	0.000	0.000	0.000
104	A	116	ALA	0	-0.017	0.012	31.424	0.001	0.001	0.000	0.000	0.000	0.000
105	A	117	GLU	-1	-0.848	-0.904	30.962	-0.053	-0.053	0.000	0.000	0.000	0.000
106	A	118	LEU	0	0.001	0.003	24.760	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	119	THR	0	0.022	0.015	24.643	0.010	0.010	0.000	0.000	0.000	0.000
108	A	120	LEU	0	0.016	0.026	18.380	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	121	TYR	0	0.001	-0.020	20.274	0.015	0.015	0.000	0.000	0.000	0.000
110	A	122	LEU	0	0.010	0.003	15.460	-0.021	-0.021	0.000	0.000	0.000	0.000
111	A	123	HIS	0	0.050	0.028	15.139	0.023	0.023	0.000	0.000	0.000	0.000
112	A	124	HIS	0	0.016	0.015	16.576	0.010	0.010	0.000	0.000	0.000	0.000
113	A	125	CYS	0	-0.034	-0.018	13.116	0.007	0.007	0.000	0.000	0.000	0.000
114	A	126	MET	0	-0.063	-0.026	9.226	0.036	0.036	0.000	0.000	0.000	0.000
115	A	127	ALA	0	-0.001	-0.004	14.063	0.008	0.008	0.000	0.000	0.000	0.000
116	A	128	ASP	-1	-0.759	-0.842	17.193	0.014	0.014	0.000	0.000	0.000	0.000
117	A	129	GLY	0	0.013	-0.009	20.447	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	130	HIS	0	-0.091	-0.045	22.486	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	131	HIS	0	-0.020	-0.021	13.737	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	132	GLY	0	0.045	0.013	19.482	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	133	ALA	0	-0.020	-0.014	20.460	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	134	VAL	0	-0.001	-0.007	20.294	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	135	LEU	0	0.006	0.011	15.507	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	136	VAL	0	-0.009	0.001	19.482	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	137	ASP	-1	-0.866	-0.957	22.573	-0.047	-0.047	0.000	0.000	0.000	0.000
126	A	138	GLU	-1	-0.805	-0.868	17.970	-0.084	-0.084	0.000	0.000	0.000	0.000
127	A	139	LEU	0	-0.003	0.004	20.100	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	140	PHE	0	0.038	0.002	21.955	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	141	SER	0	-0.024	0.005	24.205	0.004	0.004	0.000	0.000	0.000	0.000
130	A	142	ARG	1	0.762	0.866	17.693	0.119	0.119	0.000	0.000	0.000	0.000
131	A	143	TYR	0	0.043	0.023	23.507	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	144	THR	0	-0.025	-0.031	25.879	0.004	0.004	0.000	0.000	0.000	0.000
133	A	145	ASP	-1	-0.856	-0.890	25.470	-0.062	-0.062	0.000	0.000	0.000	0.000
134	A	146	ALA	0	0.034	0.029	24.776	0.002	0.002	0.000	0.000	0.000	0.000
135	A	147	VAL	0	-0.017	0.006	26.830	0.000	0.000	0.000	0.000	0.000	0.000
136	A	148	THR	0	-0.132	-0.077	30.474	0.007	0.007	0.000	0.000	0.000	0.000
137	A	149	THR	0	-0.086	-0.067	28.589	0.008	0.008	0.000	0.000	0.000	0.000
138	A	150	GLY	0	-0.029	-0.001	28.384	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	151	ASP	-1	-0.884	-0.962	23.020	-0.118	-0.118	0.000	0.000	0.000	0.000
140	A	152	PRO	0	0.019	0.036	20.576	0.011	0.011	0.000	0.000	0.000	0.000
141	A	153	GLY	0	0.043	0.030	21.899	0.003	0.003	0.000	0.000	0.000	0.000
142	A	154	PRO	0	-0.025	-0.017	20.305	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	155	ILE	0	0.049	0.045	13.964	0.013	0.013	0.000	0.000	0.000	0.000
144	A	156	THR	0	-0.098	-0.068	14.109	0.015	0.015	0.000	0.000	0.000	0.000
145	A	157	PRO	0	0.005	0.028	8.631	0.023	0.023	0.000	0.000	0.000	0.000
146	A	158	GLN	0	0.005	0.018	10.652	0.065	0.065	0.000	0.000	0.000	0.000
147	A	159	PRO	0	-0.015	-0.013	7.389	0.053	0.053	0.000	0.000	0.000	0.000
148	A	160	THR	0	0.012	-0.015	3.687	0.063	0.196	0.000	-0.016	-0.117	0.000
149	A	161	PRO	0	0.007	0.045	6.797	-0.084	-0.084	0.000	0.000	0.000	0.000
150	A	162	LEU	0	-0.001	-0.001	9.864	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	163	SER	0	0.015	-0.006	11.641	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	164	MET	0	-0.002	0.009	13.762	0.001	0.001	0.000	0.000	0.000	0.000
153	A	165	GLU	-1	-0.755	-0.859	15.494	0.076	0.076	0.000	0.000	0.000	0.000
154	A	166	ALA	0	-0.008	0.003	12.477	0.004	0.004	0.000	0.000	0.000	0.000
155	A	167	VAL	0	0.022	0.010	14.458	0.005	0.005	0.000	0.000	0.000	0.000
156	A	168	LEU	0	-0.037	-0.026	16.677	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	169	ALA	0	0.012	0.003	16.280	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	170	GLN	0	-0.013	0.018	14.985	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	171	ARG	1	0.768	0.874	18.120	-0.078	-0.078	0.000	0.000	0.000	0.000
160	A	172	GLY	0	-0.009	-0.008	21.716	0.003	0.003	0.000	0.000	0.000	0.000
161	A	173	ILE	0	-0.089	-0.032	22.908	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	174	ARG	1	0.923	0.963	21.689	-0.059	-0.059	0.000	0.000	0.000	0.000
163	A	175	LYS	1	1.002	0.993	21.444	-0.050	-0.050	0.000	0.000	0.000	0.000
164	A	176	GLN	0	-0.020	-0.010	24.036	0.002	0.002	0.000	0.000	0.000	0.000
165	A	177	GLY	0	-0.033	-0.019	27.064	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	178	LEU	0	0.051	0.046	29.583	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	179	SER	0	-0.113	-0.096	28.412	0.004	0.004	0.000	0.000	0.000	0.000
168	A	180	GLY	0	0.096	0.046	29.292	0.000	0.000	0.000	0.000	0.000	0.000
169	A	181	ALA	0	-0.002	0.034	31.313	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	182	GLU	-1	-0.817	-0.930	32.726	0.030	0.030	0.000	0.000	0.000	0.000
171	A	183	ARG	1	0.758	0.840	34.812	-0.020	-0.020	0.000	0.000	0.000	0.000
172	A	184	PHE	0	0.023	-0.002	34.960	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	185	MET	0	0.003	-0.001	36.109	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	186	SER	0	-0.037	-0.016	38.927	0.000	0.000	0.000	0.000	0.000	0.000
175	A	187	VAL	0	0.006	0.001	41.166	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	188	MET	0	-0.035	-0.006	36.587	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	189	TYR	0	-0.096	-0.062	38.387	0.000	0.000	0.000	0.000	0.000	0.000
178	A	190	ALA	0	-0.028	0.009	43.745	0.000	0.000	0.000	0.000	0.000	0.000
179	A	191	TYR	0	-0.052	-0.041	45.818	0.000	0.000	0.000	0.000	0.000	0.000
180	A	205	PRO	0	-0.040	-0.010	21.693	0.001	0.001	0.000	0.000	0.000	0.000
181	A	206	GLY	0	-0.012	-0.015	23.589	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	207	LEU	0	0.009	-0.010	24.014	0.002	0.002	0.000	0.000	0.000	0.000
183	A	208	PRO	0	0.005	0.020	21.756	0.008	0.008	0.000	0.000	0.000	0.000
184	A	209	GLN	0	-0.061	-0.041	24.988	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	210	ALA	0	0.002	0.010	28.175	0.003	0.003	0.000	0.000	0.000	0.000
186	A	211	VAL	0	-0.019	-0.001	28.742	0.004	0.004	0.000	0.000	0.000	0.000
187	A	212	PRO	0	-0.029	-0.003	31.158	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	213	VAL	0	0.037	0.007	32.191	0.003	0.003	0.000	0.000	0.000	0.000
189	A	214	THR	0	-0.063	-0.021	35.451	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	215	ARG	1	0.834	0.889	33.752	0.033	0.033	0.000	0.000	0.000	0.000
191	A	216	LEU	0	-0.021	-0.004	38.959	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	217	TRP	0	0.030	0.018	38.785	0.002	0.002	0.000	0.000	0.000	0.000
193	A	218	LEU	0	0.006	0.026	43.021	0.001	0.001	0.000	0.000	0.000	0.000
194	A	219	SER	0	-0.008	-0.027	45.309	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	220	LYS	1	0.959	0.957	45.516	0.021	0.021	0.000	0.000	0.000	0.000
196	A	221	GLN	0	-0.058	-0.010	47.408	0.001	0.001	0.000	0.000	0.000	0.000
197	A	222	GLN	0	0.122	0.080	48.898	0.000	0.000	0.000	0.000	0.000	0.000
198	A	223	THR	0	0.029	0.017	43.469	0.001	0.001	0.000	0.000	0.000	0.000
199	A	224	SER	0	-0.023	-0.026	46.592	0.001	0.001	0.000	0.000	0.000	0.000
200	A	225	ASP	-1	-0.864	-0.935	48.434	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	226	LEU	0	0.014	0.009	45.004	0.001	0.001	0.000	0.000	0.000	0.000
202	A	227	MET	0	-0.037	-0.019	43.900	0.001	0.001	0.000	0.000	0.000	0.000
203	A	228	ALA	0	-0.089	-0.035	46.431	0.001	0.001	0.000	0.000	0.000	0.000
204	A	229	PHE	0	0.080	0.049	48.578	0.001	0.001	0.000	0.000	0.000	0.000
205	A	230	GLY	0	0.043	0.026	46.068	0.001	0.001	0.000	0.000	0.000	0.000
206	A	231	ARG	1	0.943	0.962	46.180	0.006	0.006	0.000	0.000	0.000	0.000
207	A	232	GLU	-1	-0.945	-0.969	47.579	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	233	HIS	1	0.808	0.910	49.197	0.001	0.001	0.000	0.000	0.000	0.000
209	A	234	ARG	1	0.870	0.940	46.952	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	235	LEU	0	0.002	0.014	43.879	0.001	0.001	0.000	0.000	0.000	0.000
211	A	236	SER	0	0.003	-0.005	39.010	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	237	LEU	0	0.031	0.000	40.439	0.000	0.000	0.000	0.000	0.000	0.000
213	A	238	ASN	0	-0.023	-0.025	35.642	0.000	0.000	0.000	0.000	0.000	0.000
214	A	239	ALA	0	0.027	0.026	38.986	0.000	0.000	0.000	0.000	0.000	0.000
215	A	240	VAL	0	0.014	0.003	41.063	0.000	0.000	0.000	0.000	0.000	0.000
216	A	241	VAL	0	0.007	-0.003	39.410	0.000	0.000	0.000	0.000	0.000	0.000
217	A	242	ALA	0	0.029	0.019	38.870	0.000	0.000	0.000	0.000	0.000	0.000
218	A	243	ALA	0	0.018	0.005	40.601	0.000	0.000	0.000	0.000	0.000	0.000
219	A	244	ALA	0	0.015	-0.002	44.218	0.000	0.000	0.000	0.000	0.000	0.000
220	A	245	ILE	0	-0.002	0.007	38.779	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	246	LEU	0	0.005	0.003	40.293	0.000	0.000	0.000	0.000	0.000	0.000
222	A	247	LEU	0	0.018	0.003	43.822	0.000	0.000	0.000	0.000	0.000	0.000
223	A	248	THR	0	-0.053	-0.036	45.661	0.000	0.000	0.000	0.000	0.000	0.000
224	A	249	GLU	-1	-0.794	-0.875	41.937	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	250	TRP	0	0.003	0.001	45.309	0.000	0.000	0.000	0.000	0.000	0.000
226	A	251	GLN	0	-0.040	-0.026	48.164	0.000	0.000	0.000	0.000	0.000	0.000
227	A	252	LEU	0	-0.027	-0.003	46.901	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	253	ARG	1	0.805	0.890	40.728	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	254	ASN	0	-0.105	-0.046	48.315	0.000	0.000	0.000	0.000	0.000	0.000
230	A	255	THR	0	0.003	-0.001	49.831	0.000	0.000	0.000	0.000	0.000	0.000
231	A	256	PRO	0	0.012	0.010	51.008	0.000	0.000	0.000	0.000	0.000	0.000
232	A	257	HIS	0	-0.043	-0.036	51.359	0.000	0.000	0.000	0.000	0.000	0.000
233	A	258	VAL	0	-0.020	0.005	47.404	0.001	0.001	0.000	0.000	0.000	0.000
234	A	259	PRO	0	-0.010	0.011	44.467	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	260	ILE	0	-0.012	-0.015	41.337	0.000	0.000	0.000	0.000	0.000	0.000
236	A	261	PRO	0	-0.035	-0.002	37.810	0.000	0.000	0.000	0.000	0.000	0.000
237	A	262	TYR	0	0.030	0.005	36.622	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	263	VAL	0	0.022	-0.010	31.044	0.002	0.002	0.000	0.000	0.000	0.000
239	A	264	TYR	0	0.024	0.013	31.962	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	265	PRO	0	-0.006	0.011	27.601	0.003	0.003	0.000	0.000	0.000	0.000
241	A	266	VAL	0	-0.009	-0.018	27.606	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	267	ASP	-1	-0.765	-0.877	23.095	0.029	0.029	0.000	0.000	0.000	0.000
243	A	268	LEU	0	0.025	-0.005	22.839	0.000	0.000	0.000	0.000	0.000	0.000
244	A	269	ARG	1	0.789	0.893	18.007	-0.032	-0.032	0.000	0.000	0.000	0.000
245	A	270	PHE	0	-0.057	-0.022	23.092	0.001	0.001	0.000	0.000	0.000	0.000
246	A	271	VAL	0	-0.063	-0.026	25.909	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	272	LEU	0	-0.024	-0.010	21.784	0.002	0.002	0.000	0.000	0.000	0.000
248	A	273	ALA	0	-0.018	-0.024	24.854	0.001	0.001	0.000	0.000	0.000	0.000
249	A	274	PRO	0	-0.016	0.011	21.676	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	275	PRO	0	0.036	0.028	22.399	0.004	0.004	0.000	0.000	0.000	0.000
251	A	276	VAL	0	-0.015	0.002	17.513	0.004	0.004	0.000	0.000	0.000	0.000
252	A	277	ALA	0	0.023	0.008	17.726	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	278	PRO	0	0.013	-0.019	18.248	0.008	0.008	0.000	0.000	0.000	0.000
254	A	279	THR	0	0.011	-0.022	15.149	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	280	GLU	-1	-0.895	-0.936	13.800	0.109	0.109	0.000	0.000	0.000	0.000
256	A	281	ALA	0	-0.006	-0.009	13.126	0.024	0.024	0.000	0.000	0.000	0.000
257	A	282	THR	0	0.019	0.034	12.202	-0.012	-0.012	0.000	0.000	0.000	0.000
258	A	283	ASN	0	-0.003	-0.024	14.543	-0.025	-0.025	0.000	0.000	0.000	0.000
259	A	284	LEU	0	-0.008	-0.012	17.835	0.008	0.008	0.000	0.000	0.000	0.000
260	A	285	LEU	0	-0.010	0.005	20.277	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	286	GLY	0	0.061	0.036	23.629	0.001	0.001	0.000	0.000	0.000	0.000
262	A	287	ALA	0	-0.024	-0.018	25.444	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	288	ALA	0	0.001	0.016	28.657	0.002	0.002	0.000	0.000	0.000	0.000
264	A	289	SER	0	-0.009	-0.023	32.165	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	290	TYR	0	-0.057	-0.058	34.909	0.000	0.000	0.000	0.000	0.000	0.000
266	A	291	LEU	0	0.024	0.005	38.675	0.000	0.000	0.000	0.000	0.000	0.000
267	A	292	ALA	0	0.033	0.025	41.659	0.000	0.000	0.000	0.000	0.000	0.000
268	A	293	GLU	-1	-0.887	-0.932	44.043	0.008	0.008	0.000	0.000	0.000	0.000
269	A	294	ILE	0	-0.033	-0.008	45.822	0.000	0.000	0.000	0.000	0.000	0.000
270	A	295	GLY	0	0.022	0.004	49.565	0.000	0.000	0.000	0.000	0.000	0.000
271	A	296	PRO	0	-0.046	-0.032	53.283	0.000	0.000	0.000	0.000	0.000	0.000
272	A	297	ASN	0	-0.025	-0.014	55.643	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	298	THR	0	0.009	0.014	49.415	0.000	0.000	0.000	0.000	0.000	0.000
274	A	299	ASP	-1	-0.714	-0.842	52.082	0.000	0.000	0.000	0.000	0.000	0.000
275	A	300	ILE	0	-0.001	-0.003	47.443	0.001	0.001	0.000	0.000	0.000	0.000
276	A	301	VAL	0	-0.006	-0.009	47.628	0.000	0.000	0.000	0.000	0.000	0.000
277	A	302	ASP	-1	-0.906	-0.927	48.046	0.005	0.005	0.000	0.000	0.000	0.000
278	A	303	LEU	0	-0.003	0.005	44.539	0.001	0.001	0.000	0.000	0.000	0.000
279	A	304	ALA	0	0.001	-0.004	43.513	0.001	0.001	0.000	0.000	0.000	0.000
280	A	305	SER	0	-0.051	-0.052	43.056	0.001	0.001	0.000	0.000	0.000	0.000
281	A	306	ASP	-1	-0.850	-0.895	43.869	0.011	0.011	0.000	0.000	0.000	0.000
282	A	307	ILE	0	0.003	0.028	38.743	0.001	0.001	0.000	0.000	0.000	0.000
283	A	308	VAL	0	-0.019	-0.015	39.233	0.001	0.001	0.000	0.000	0.000	0.000
284	A	309	ALA	0	-0.042	-0.025	39.754	0.001	0.001	0.000	0.000	0.000	0.000
285	A	310	THR	0	-0.002	-0.011	38.032	0.002	0.002	0.000	0.000	0.000	0.000
286	A	311	LEU	0	0.020	0.026	33.042	0.002	0.002	0.000	0.000	0.000	0.000
287	A	312	ARG	1	0.924	0.952	35.782	-0.009	-0.009	0.000	0.000	0.000	0.000
288	A	313	ALA	0	0.013	0.013	37.685	0.002	0.002	0.000	0.000	0.000	0.000
289	A	314	ASP	-1	-0.770	-0.841	33.925	0.023	0.023	0.000	0.000	0.000	0.000
290	A	315	LEU	0	-0.037	-0.022	31.124	0.002	0.002	0.000	0.000	0.000	0.000
291	A	316	ALA	0	-0.015	-0.004	33.733	0.002	0.002	0.000	0.000	0.000	0.000
292	A	317	ASN	0	-0.082	-0.053	36.169	0.002	0.002	0.000	0.000	0.000	0.000
293	A	318	GLY	0	-0.039	-0.004	31.692	0.002	0.002	0.000	0.000	0.000	0.000
294	A	319	VAL	0	0.003	-0.007	30.729	0.002	0.002	0.000	0.000	0.000	0.000
295	A	320	ILE	0	0.059	0.027	27.851	0.002	0.002	0.000	0.000	0.000	0.000
296	A	321	GLN	0	-0.012	-0.007	26.632	0.001	0.001	0.000	0.000	0.000	0.000
297	A	322	GLN	0	0.008	0.000	25.894	0.007	0.007	0.000	0.000	0.000	0.000
298	A	323	SER	0	-0.062	-0.018	27.047	0.001	0.001	0.000	0.000	0.000	0.000
299	A	324	GLY	0	-0.034	-0.030	24.208	0.002	0.002	0.000	0.000	0.000	0.000
300	A	325	LEU	0	-0.030	0.008	24.366	0.001	0.001	0.000	0.000	0.000	0.000
301	A	326	HIS	0	0.084	0.048	22.266	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	327	PHE	0	-0.009	-0.017	24.228	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	328	GLY	0	0.079	0.034	22.937	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	329	THR	0	-0.044	-0.036	23.939	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	330	ALA	0	0.013	0.013	26.759	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	331	PHE	0	-0.042	-0.033	24.688	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	332	GLU	-1	-0.920	-0.968	26.017	0.019	0.019	0.000	0.000	0.000	0.000
308	A	333	GLY	0	0.016	0.026	29.315	0.000	0.000	0.000	0.000	0.000	0.000
309	A	334	THR	0	-0.045	-0.042	32.889	0.001	0.001	0.000	0.000	0.000	0.000
310	A	335	PRO	0	0.012	0.033	32.920	0.000	0.000	0.000	0.000	0.000	0.000
311	A	336	PRO	0	-0.004	-0.011	34.308	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	337	GLY	0	0.035	0.012	37.422	0.002	0.002	0.000	0.000	0.000	0.000
313	A	338	LEU	0	0.018	0.018	36.412	0.001	0.001	0.000	0.000	0.000	0.000
314	A	339	PRO	0	0.013	0.013	40.154	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	340	PRO	0	0.002	-0.011	39.188	0.001	0.001	0.000	0.000	0.000	0.000
316	A	341	LEU	0	0.035	0.024	33.798	0.000	0.000	0.000	0.000	0.000	0.000
317	A	342	VAL	0	-0.036	-0.002	37.383	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	343	PHE	0	0.030	0.027	30.889	0.002	0.002	0.000	0.000	0.000	0.000
319	A	344	CYS	0	-0.029	-0.016	33.699	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	345	THR	0	0.036	0.007	28.841	0.003	0.003	0.000	0.000	0.000	0.000
321	A	346	ASP	-1	-0.851	-0.915	31.773	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	347	ALA	0	0.006	0.006	29.598	0.001	0.001	0.000	0.000	0.000	0.000
323	A	348	THR	0	-0.063	-0.040	30.733	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	349	SER	0	-0.016	-0.005	29.335	0.001	0.001	0.000	0.000	0.000	0.000
325	A	350	PHE	0	0.032	0.014	25.622	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	351	PRO	0	-0.003	0.012	30.636	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	352	THR	0	-0.071	-0.061	31.731	0.000	0.000	0.000	0.000	0.000	0.000
328	A	353	MET	0	0.005	0.038	27.718	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	354	ARG	1	0.769	0.860	27.323	0.057	0.057	0.000	0.000	0.000	0.000
330	A	355	THR	0	0.032	0.001	29.711	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	356	PRO	0	0.008	0.024	30.768	0.004	0.004	0.000	0.000	0.000	0.000
332	A	357	PRO	0	-0.031	-0.027	33.594	0.002	0.002	0.000	0.000	0.000	0.000
333	A	358	GLY	0	-0.020	-0.013	37.316	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	359	LEU	0	0.006	-0.002	31.960	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	360	GLU	-1	-0.868	-0.899	35.675	-0.040	-0.040	0.000	0.000	0.000	0.000
336	A	361	ILE	0	0.026	0.005	31.226	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	362	GLU	-1	-0.864	-0.902	35.074	-0.034	-0.034	0.000	0.000	0.000	0.000
338	A	363	ASP	-1	-0.868	-0.960	35.413	-0.035	-0.035	0.000	0.000	0.000	0.000
339	A	364	ILE	0	0.013	0.022	29.804	-0.004	-0.004	0.000	0.000	0.000	0.000
340	A	365	LYS	1	0.878	0.957	31.356	0.053	0.053	0.000	0.000	0.000	0.000
341	A	366	GLY	0	0.065	0.024	28.283	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	367	GLN	0	-0.059	-0.021	27.383	0.000	0.000	0.000	0.000	0.000	0.000
343	A	368	PHE	0	0.039	0.019	24.819	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	369	TYR	0	-0.031	-0.032	23.921	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	370	CYS	0	0.043	0.036	23.671	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	371	SER	0	0.036	0.023	25.021	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	372	ILE	0	0.018	-0.011	26.490	0.004	0.004	0.000	0.000	0.000	0.000
348	A	373	SER	0	-0.112	-0.062	29.970	0.004	0.004	0.000	0.000	0.000	0.000
349	A	374	VAL	0	0.034	0.033	27.099	0.003	0.003	0.000	0.000	0.000	0.000
350	A	375	PRO	0	-0.026	-0.002	30.053	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	376	LEU	0	-0.016	-0.008	28.818	0.002	0.002	0.000	0.000	0.000	0.000
352	A	377	ASP	-1	-0.868	-0.906	31.838	-0.011	-0.011	0.000	0.000	0.000	0.000
353	A	378	LEU	0	-0.005	-0.004	29.507	0.003	0.003	0.000	0.000	0.000	0.000
354	A	379	TYR	0	-0.011	-0.025	33.772	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	380	SER	0	-0.043	-0.038	32.503	0.002	0.002	0.000	0.000	0.000	0.000
356	A	381	CYS	0	-0.031	-0.014	34.291	0.000	0.000	0.000	0.000	0.000	0.000
357	A	382	ALA	0	0.066	0.030	34.030	0.000	0.000	0.000	0.000	0.000	0.000
358	A	383	VAL	0	-0.026	-0.026	35.920	0.001	0.001	0.000	0.000	0.000	0.000
359	A	384	TYR	0	0.049	0.028	34.705	0.000	0.000	0.000	0.000	0.000	0.000
360	A	385	ALA	0	0.021	0.007	37.494	0.001	0.001	0.000	0.000	0.000	0.000
361	A	386	GLY	0	-0.017	-0.001	40.048	0.001	0.001	0.000	0.000	0.000	0.000
362	A	387	GLN	0	-0.051	-0.042	41.189	0.001	0.001	0.000	0.000	0.000	0.000
363	A	388	LEU	0	-0.004	-0.005	39.894	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	389	ILE	0	-0.043	-0.012	36.960	0.000	0.000	0.000	0.000	0.000	0.000
365	A	390	ILE	0	0.001	-0.001	38.420	0.001	0.001	0.000	0.000	0.000	0.000
366	A	391	GLU	-1	-0.782	-0.877	33.397	-0.027	-0.027	0.000	0.000	0.000	0.000
367	A	392	HIS	1	0.794	0.868	36.915	0.014	0.014	0.000	0.000	0.000	0.000
368	A	393	HIS	0	-0.009	-0.013	30.809	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	394	GLY	0	0.096	0.033	33.701	0.003	0.003	0.000	0.000	0.000	0.000
370	A	395	HIS	0	-0.025	-0.006	31.226	0.000	0.000	0.000	0.000	0.000	0.000
371	A	396	ILE	0	-0.019	0.007	36.151	0.002	0.002	0.000	0.000	0.000	0.000
372	A	397	ALA	0	0.001	-0.009	39.674	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	398	GLU	-1	-0.835	-0.915	43.387	-0.010	-0.010	0.000	0.000	0.000	0.000
374	A	399	PRO	0	0.057	0.033	39.783	0.001	0.001	0.000	0.000	0.000	0.000
375	A	400	GLY	0	0.032	0.011	41.889	0.001	0.001	0.000	0.000	0.000	0.000
376	A	401	LYS	1	0.770	0.888	43.822	0.010	0.010	0.000	0.000	0.000	0.000
377	A	402	SER	0	0.034	-0.008	42.528	0.000	0.000	0.000	0.000	0.000	0.000
378	A	403	LEU	0	-0.008	0.005	40.136	0.001	0.001	0.000	0.000	0.000	0.000
379	A	404	GLU	-1	-0.844	-0.948	43.802	-0.013	-0.013	0.000	0.000	0.000	0.000
380	A	405	ALA	0	-0.022	-0.004	47.145	0.001	0.001	0.000	0.000	0.000	0.000
381	A	406	ILE	0	0.010	0.004	42.428	0.001	0.001	0.000	0.000	0.000	0.000
382	A	407	ARG	1	0.861	0.932	43.962	0.013	0.013	0.000	0.000	0.000	0.000
383	A	408	SER	0	0.021	0.010	46.973	0.000	0.000	0.000	0.000	0.000	0.000
384	A	409	LEU	0	0.047	0.041	48.020	0.000	0.000	0.000	0.000	0.000	0.000
385	A	410	LEU	0	-0.038	-0.026	43.830	0.001	0.001	0.000	0.000	0.000	0.000
386	A	411	CYS	0	-0.071	-0.039	48.390	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	412	THR	0	0.014	0.023	51.507	0.000	0.000	0.000	0.000	0.000	0.000
388	A	413	VAL	0	0.023	0.011	49.799	0.000	0.000	0.000	0.000	0.000	0.000
389	A	414	PRO	0	-0.080	-0.039	50.359	0.001	0.001	0.000	0.000	0.000	0.000
390	A	415	SER	0	-0.076	-0.043	52.644	0.000	0.000	0.000	0.000	0.000	0.000
391	A	416	GLU	-1	-0.946	-0.982	56.277	-0.004	-0.004	0.000	0.000	0.000	0.000
392	A	417	TYR	0	-0.044	-0.046	53.078	0.000	0.000	0.000	0.000	0.000	0.000
393	A	418	GLY	0	-0.036	-0.006	56.826	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)