FMO DATABASE

FMODB ID: 4J17N

Calculation Name: 1QE0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1QE0

Chain ID: A

ChEMBL ID:

UniProt ID: P60911

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	390
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6211576.840457
FMO2-HF: Nuclear repulsion	6052590.596808
FMO2-HF: Total energy	-158986.24365
FMO2-MP2: Total energy	-159446.661274

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.
-0.738	-2.346	10.63	-3.225	-5.797	0.023

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 : 0.009 / q_NPA : -0.013

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	LYS	1	0.915	0.962	1.859	0.683	-1.182	10.628	-3.164	-5.599	0.023
4	A	4	ILE	0	0.078	0.049	4.071	0.289	0.546	0.002	-0.061	-0.198	0.000
5	A	5	PRO	0	-0.020	-0.004	7.362	-0.063	-0.063	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.961	0.967	10.309	0.585	0.585	0.000	0.000	0.000	0.000
7	A	7	GLY	0	-0.011	-0.011	11.676	0.079	0.079	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.034	0.035	10.701	0.124	0.124	0.000	0.000	0.000	0.000
9	A	9	GLN	0	0.024	0.014	11.093	-0.160	-0.160	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.871	-0.933	9.537	-0.893	-0.893	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.006	0.013	12.384	0.010	0.010	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.012	-0.008	10.029	0.037	0.037	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.031	-0.047	14.465	0.026	0.026	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.930	-0.942	16.680	-0.189	-0.189	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.803	-0.913	16.338	-0.287	-0.287	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.049	-0.022	18.539	0.027	0.027	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.848	0.933	20.210	0.148	0.148	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.980	0.998	20.712	0.199	0.199	0.000	0.000	0.000	0.000
19	A	19	TRP	0	0.020	0.003	19.652	0.006	0.006	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.942	0.966	22.151	0.149	0.149	0.000	0.000	0.000	0.000
21	A	21	TYR	0	0.009	0.020	26.086	0.010	0.010	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.024	0.006	25.907	0.008	0.008	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.963	-0.999	24.726	-0.170	-0.170	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.017	-0.007	29.006	0.007	0.007	0.000	0.000	0.000	0.000
25	A	25	GLN	0	0.024	0.018	31.615	0.007	0.007	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.036	-0.030	30.252	0.005	0.005	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.834	-0.905	32.268	-0.103	-0.103	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.965	-0.981	35.037	-0.069	-0.069	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.009	0.002	36.256	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	MET	0	-0.052	-0.025	36.441	0.004	0.004	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.024	-0.004	39.234	0.006	0.006	0.000	0.000	0.000	0.000
32	A	32	PHE	0	-0.081	-0.034	41.268	0.004	0.004	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.013	-0.062	41.296	0.003	0.003	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.082	-0.048	43.298	0.002	0.002	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.033	-0.014	39.571	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.863	0.923	39.622	0.060	0.060	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.824	-0.899	31.511	-0.112	-0.112	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.040	-0.001	34.647	0.005	0.005	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.845	0.911	29.626	0.102	0.102	0.000	0.000	0.000	0.000
40	A	40	THR	0	0.004	0.019	30.273	0.008	0.008	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.016	-0.013	28.776	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.011	0.013	22.367	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	43	PHE	0	-0.020	-0.019	24.847	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.777	-0.885	27.353	-0.101	-0.101	0.000	0.000	0.000	0.000
45	A	45	SER	0	0.005	0.001	30.368	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	46	THR	0	0.045	-0.015	30.737	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.921	-0.972	32.126	-0.090	-0.090	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.057	-0.007	33.399	0.005	0.005	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.024	-0.024	29.801	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.046	0.002	33.430	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.811	0.907	35.350	0.079	0.079	0.000	0.000	0.000	0.000
52	A	63	GLU	-1	-0.898	-0.934	24.226	-0.177	-0.177	0.000	0.000	0.000	0.000
53	A	64	MET	0	0.000	-0.014	24.679	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	65	TYR	0	0.013	0.003	17.251	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	66	THR	0	-0.003	-0.006	23.455	0.008	0.008	0.000	0.000	0.000	0.000
56	A	67	PHE	0	-0.038	-0.028	23.512	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	68	LYS	1	0.916	0.989	26.266	0.099	0.099	0.000	0.000	0.000	0.000
58	A	69	ASP	-1	-0.820	-0.922	24.113	-0.128	-0.128	0.000	0.000	0.000	0.000
59	A	70	LYS	1	0.901	0.934	27.532	0.105	0.105	0.000	0.000	0.000	0.000
60	A	71	GLY	0	-0.024	-0.011	29.457	0.007	0.007	0.000	0.000	0.000	0.000
61	A	72	ASP	-1	-0.902	-0.968	30.133	-0.068	-0.068	0.000	0.000	0.000	0.000
62	A	73	ARG	1	0.926	0.977	31.517	0.066	0.066	0.000	0.000	0.000	0.000
63	A	74	SER	0	0.040	0.030	30.591	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	75	ILE	0	-0.058	-0.001	26.366	0.008	0.008	0.000	0.000	0.000	0.000
65	A	76	THR	0	0.031	-0.008	26.644	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	77	LEU	0	-0.037	0.000	20.311	0.009	0.009	0.000	0.000	0.000	0.000
67	A	78	ARG	1	0.878	0.936	24.875	0.177	0.177	0.000	0.000	0.000	0.000
68	A	79	PRO	0	0.036	0.029	25.437	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	80	GLU	-1	-0.818	-0.958	26.891	-0.139	-0.139	0.000	0.000	0.000	0.000
70	A	81	GLY	0	0.036	0.025	29.337	0.003	0.003	0.000	0.000	0.000	0.000
71	A	82	THR	0	0.049	0.051	31.429	0.007	0.007	0.000	0.000	0.000	0.000
72	A	83	ALA	0	0.028	0.019	33.974	0.007	0.007	0.000	0.000	0.000	0.000
73	A	84	ALA	0	0.011	0.000	32.298	0.005	0.005	0.000	0.000	0.000	0.000
74	A	85	VAL	0	-0.006	0.018	34.349	0.006	0.006	0.000	0.000	0.000	0.000
75	A	86	VAL	0	0.043	0.012	36.510	0.007	0.007	0.000	0.000	0.000	0.000
76	A	87	ARG	1	0.867	0.934	34.143	0.097	0.097	0.000	0.000	0.000	0.000
77	A	88	SER	0	-0.013	-0.031	36.787	0.007	0.007	0.000	0.000	0.000	0.000
78	A	89	TYR	0	0.092	0.020	38.745	0.005	0.005	0.000	0.000	0.000	0.000
79	A	90	ILE	0	-0.012	0.001	41.754	0.005	0.005	0.000	0.000	0.000	0.000
80	A	91	GLU	-1	-0.987	-0.983	38.917	-0.068	-0.068	0.000	0.000	0.000	0.000
81	A	92	HIS	0	-0.118	-0.066	38.446	0.005	0.005	0.000	0.000	0.000	0.000
82	A	93	LYS	1	0.864	0.915	43.718	0.052	0.052	0.000	0.000	0.000	0.000
83	A	94	MET	0	-0.003	0.028	40.524	0.002	0.002	0.000	0.000	0.000	0.000
84	A	95	GLN	0	0.106	0.072	46.385	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	96	GLY	0	-0.038	-0.013	49.072	0.002	0.002	0.000	0.000	0.000	0.000
86	A	97	ASN	0	-0.079	-0.042	46.761	0.004	0.004	0.000	0.000	0.000	0.000
87	A	98	PRO	0	-0.038	-0.009	50.268	0.000	0.000	0.000	0.000	0.000	0.000
88	A	99	ASN	0	-0.053	-0.033	47.721	0.001	0.001	0.000	0.000	0.000	0.000
89	A	100	GLN	0	0.035	0.024	48.547	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	101	PRO	0	0.024	0.008	47.176	0.002	0.002	0.000	0.000	0.000	0.000
91	A	102	ILE	0	-0.021	-0.016	42.697	0.000	0.000	0.000	0.000	0.000	0.000
92	A	103	LYS	1	0.837	0.944	42.926	0.059	0.059	0.000	0.000	0.000	0.000
93	A	104	LEU	0	-0.010	-0.013	38.232	0.001	0.001	0.000	0.000	0.000	0.000
94	A	105	TYR	0	-0.015	-0.021	33.171	0.001	0.001	0.000	0.000	0.000	0.000
95	A	106	TYR	0	-0.019	-0.009	30.214	0.002	0.002	0.000	0.000	0.000	0.000
96	A	107	ASN	0	0.066	0.008	27.173	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	108	GLY	0	0.002	0.017	25.187	0.003	0.003	0.000	0.000	0.000	0.000
98	A	109	PRO	0	-0.030	-0.016	20.885	0.001	0.001	0.000	0.000	0.000	0.000
99	A	110	MET	0	-0.094	-0.008	22.753	0.021	0.021	0.000	0.000	0.000	0.000
100	A	111	PHE	0	-0.004	-0.035	18.602	-0.027	-0.027	0.000	0.000	0.000	0.000
101	A	112	ARG	1	0.860	0.931	21.883	0.213	0.213	0.000	0.000	0.000	0.000
102	A	113	TYR	0	-0.056	-0.028	18.071	-0.066	-0.066	0.000	0.000	0.000	0.000
103	A	121	TYR	0	-0.012	-0.026	13.918	-0.027	-0.027	0.000	0.000	0.000	0.000
104	A	122	ARG	1	0.908	0.953	16.058	0.486	0.486	0.000	0.000	0.000	0.000
105	A	123	GLN	0	-0.023	0.007	16.679	0.011	0.011	0.000	0.000	0.000	0.000
106	A	124	PHE	0	-0.048	-0.021	18.354	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	125	ASN	0	0.040	0.009	20.995	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	126	GLN	0	-0.025	-0.003	23.369	0.014	0.014	0.000	0.000	0.000	0.000
109	A	127	PHE	0	0.076	0.010	27.035	0.000	0.000	0.000	0.000	0.000	0.000
110	A	128	GLY	0	0.019	0.005	30.060	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	129	VAL	0	-0.002	0.006	33.546	0.002	0.002	0.000	0.000	0.000	0.000
112	A	130	GLU	-1	-0.841	-0.898	37.180	-0.098	-0.098	0.000	0.000	0.000	0.000
113	A	131	ALA	0	-0.004	0.004	39.799	0.003	0.003	0.000	0.000	0.000	0.000
114	A	132	ILE	0	-0.044	-0.036	41.127	0.000	0.000	0.000	0.000	0.000	0.000
115	A	133	GLY	0	0.032	0.024	45.273	0.002	0.002	0.000	0.000	0.000	0.000
116	A	134	ALA	0	-0.046	-0.041	49.017	0.002	0.002	0.000	0.000	0.000	0.000
117	A	135	GLU	-1	-0.941	-0.972	50.472	-0.057	-0.057	0.000	0.000	0.000	0.000
118	A	136	ASN	0	0.044	0.037	50.934	0.003	0.003	0.000	0.000	0.000	0.000
119	A	137	PRO	0	0.065	0.044	51.101	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	138	SER	0	-0.020	-0.030	51.020	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	139	VAL	0	-0.023	-0.015	46.789	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	140	ASP	-1	-0.747	-0.856	46.588	-0.067	-0.067	0.000	0.000	0.000	0.000
123	A	141	ALA	0	0.041	0.015	46.238	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	142	GLU	-1	-0.815	-0.897	45.159	-0.065	-0.065	0.000	0.000	0.000	0.000
125	A	143	VAL	0	-0.004	-0.013	41.974	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	144	LEU	0	-0.023	-0.015	41.853	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	145	ALA	0	0.051	0.015	42.896	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	146	MET	0	-0.017	0.012	39.352	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	147	VAL	0	-0.052	-0.009	36.918	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	148	MET	0	0.019	0.011	38.030	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	149	HIS	0	0.035	0.075	39.542	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	150	ILE	0	0.005	-0.006	34.029	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	151	TYR	0	0.045	0.033	31.438	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	152	GLN	0	0.001	0.002	35.612	0.001	0.001	0.000	0.000	0.000	0.000
135	A	153	SER	0	-0.094	-0.061	36.239	0.002	0.002	0.000	0.000	0.000	0.000
136	A	154	PHE	0	-0.005	-0.013	31.297	0.000	0.000	0.000	0.000	0.000	0.000
137	A	155	GLY	0	-0.002	0.007	33.996	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	156	LEU	0	-0.009	-0.006	31.665	0.002	0.002	0.000	0.000	0.000	0.000
139	A	157	LYS	1	0.892	0.925	35.426	0.084	0.084	0.000	0.000	0.000	0.000
140	A	158	HIS	0	-0.033	0.023	37.010	0.005	0.005	0.000	0.000	0.000	0.000
141	A	159	LEU	0	-0.010	-0.009	35.445	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	160	LYS	1	0.856	0.924	38.726	0.088	0.088	0.000	0.000	0.000	0.000
143	A	161	LEU	0	0.029	0.026	40.123	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	162	VAL	0	-0.010	-0.001	41.348	0.005	0.005	0.000	0.000	0.000	0.000
145	A	163	ILE	0	0.031	-0.001	42.640	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	164	ASN	0	0.012	-0.006	45.341	0.005	0.005	0.000	0.000	0.000	0.000
147	A	165	SER	0	0.006	-0.001	47.307	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	166	VAL	0	-0.037	-0.022	46.551	0.001	0.001	0.000	0.000	0.000	0.000
149	A	167	GLY	0	-0.017	-0.006	49.439	0.001	0.001	0.000	0.000	0.000	0.000
150	A	168	ASP	-1	-0.672	-0.861	51.029	-0.052	-0.052	0.000	0.000	0.000	0.000
151	A	169	MET	0	0.028	-0.009	50.154	0.000	0.000	0.000	0.000	0.000	0.000
152	A	170	ALA	0	-0.033	-0.003	53.343	0.000	0.000	0.000	0.000	0.000	0.000
153	A	171	SER	0	0.027	0.008	54.584	0.001	0.001	0.000	0.000	0.000	0.000
154	A	172	ARG	1	0.924	0.973	46.417	0.067	0.067	0.000	0.000	0.000	0.000
155	A	173	LYS	1	0.859	0.945	53.139	0.043	0.043	0.000	0.000	0.000	0.000
156	A	174	GLU	-1	-0.940	-0.984	55.441	-0.044	-0.044	0.000	0.000	0.000	0.000
157	A	175	TYR	0	-0.012	-0.009	50.121	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	176	ASN	0	0.012	-0.008	50.604	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	177	GLU	-1	-0.886	-0.950	53.834	-0.043	-0.043	0.000	0.000	0.000	0.000
160	A	178	ALA	0	-0.009	0.003	56.592	0.001	0.001	0.000	0.000	0.000	0.000
161	A	179	LEU	0	0.005	-0.007	50.592	0.001	0.001	0.000	0.000	0.000	0.000
162	A	180	VAL	0	0.035	-0.002	54.205	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	181	LYS	1	0.895	0.957	55.949	0.042	0.042	0.000	0.000	0.000	0.000
164	A	182	HIS	0	-0.022	-0.017	53.488	0.001	0.001	0.000	0.000	0.000	0.000
165	A	183	PHE	0	-0.019	-0.010	49.912	0.000	0.000	0.000	0.000	0.000	0.000
166	A	184	GLU	-1	-0.907	-0.945	54.678	-0.043	-0.043	0.000	0.000	0.000	0.000
167	A	185	PRO	0	-0.050	-0.027	56.617	0.000	0.000	0.000	0.000	0.000	0.000
168	A	186	VAL	0	-0.006	0.008	54.100	0.001	0.001	0.000	0.000	0.000	0.000
169	A	187	ILE	0	0.009	0.008	51.710	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	188	HIS	0	-0.094	-0.061	52.249	0.000	0.000	0.000	0.000	0.000	0.000
171	A	189	GLU	-1	-0.956	-0.968	52.386	-0.050	-0.050	0.000	0.000	0.000	0.000
172	A	190	PHE	0	-0.009	-0.005	47.570	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	191	CYS	0	-0.034	0.005	43.374	0.001	0.001	0.000	0.000	0.000	0.000
174	A	192	SER	0	0.065	0.006	45.942	0.001	0.001	0.000	0.000	0.000	0.000
175	A	193	ASP	-1	-0.869	-0.935	40.823	-0.085	-0.085	0.000	0.000	0.000	0.000
176	A	194	CYS	0	-0.030	-0.043	44.159	0.000	0.000	0.000	0.000	0.000	0.000
177	A	195	GLN	0	-0.028	0.001	46.201	0.003	0.003	0.000	0.000	0.000	0.000
178	A	196	SER	0	-0.043	-0.026	46.373	0.003	0.003	0.000	0.000	0.000	0.000
179	A	197	ARG	1	0.937	0.952	40.521	0.084	0.084	0.000	0.000	0.000	0.000
180	A	198	LEU	0	-0.018	0.027	47.678	0.000	0.000	0.000	0.000	0.000	0.000
181	A	199	HIS	0	0.001	-0.028	51.163	0.001	0.001	0.000	0.000	0.000	0.000
182	A	200	THR	0	-0.066	0.005	47.322	0.001	0.001	0.000	0.000	0.000	0.000
183	A	201	ASP	-1	-0.871	-0.949	45.295	-0.073	-0.073	0.000	0.000	0.000	0.000
184	A	202	PRO	0	0.036	0.034	47.469	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	203	MET	0	0.010	0.032	45.632	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	204	ARG	1	0.907	0.950	37.895	0.092	0.092	0.000	0.000	0.000	0.000
187	A	205	ILE	0	-0.091	-0.043	43.697	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	206	LEU	0	-0.067	-0.008	43.036	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	219	THR	0	-0.065	-0.038	50.085	0.000	0.000	0.000	0.000	0.000	0.000
190	A	220	ALA	0	0.071	0.032	51.810	0.002	0.002	0.000	0.000	0.000	0.000
191	A	221	PRO	0	-0.042	-0.009	52.964	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	222	ARG	1	0.988	0.993	49.468	0.059	0.059	0.000	0.000	0.000	0.000
193	A	223	ILE	0	0.079	0.017	48.907	0.002	0.002	0.000	0.000	0.000	0.000
194	A	224	THR	0	0.020	-0.002	50.131	0.001	0.001	0.000	0.000	0.000	0.000
195	A	225	ASP	-1	-0.993	-0.972	52.795	-0.050	-0.050	0.000	0.000	0.000	0.000
196	A	226	PHE	0	-0.069	-0.047	55.012	0.002	0.002	0.000	0.000	0.000	0.000
197	A	227	LEU	0	-0.022	0.009	52.746	0.000	0.000	0.000	0.000	0.000	0.000
198	A	228	ASN	0	-0.020	0.001	56.407	0.002	0.002	0.000	0.000	0.000	0.000
199	A	229	GLU	-1	-0.943	-0.990	59.508	-0.039	-0.039	0.000	0.000	0.000	0.000
200	A	230	GLU	-1	-0.927	-0.958	58.977	-0.041	-0.041	0.000	0.000	0.000	0.000
201	A	231	SER	0	0.007	-0.027	54.698	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	232	LYS	1	0.901	0.955	55.261	0.041	0.041	0.000	0.000	0.000	0.000
203	A	233	ALA	0	0.045	0.027	57.428	0.000	0.000	0.000	0.000	0.000	0.000
204	A	234	TYR	0	-0.026	-0.009	50.175	0.000	0.000	0.000	0.000	0.000	0.000
205	A	235	TYR	0	-0.047	-0.076	49.729	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	236	GLU	-1	-0.905	-0.967	53.465	-0.050	-0.050	0.000	0.000	0.000	0.000
207	A	237	GLN	0	0.011	0.023	55.442	0.002	0.002	0.000	0.000	0.000	0.000
208	A	238	VAL	0	-0.055	-0.035	48.985	0.000	0.000	0.000	0.000	0.000	0.000
209	A	239	LYS	1	0.870	0.936	51.000	0.053	0.053	0.000	0.000	0.000	0.000
210	A	240	ALA	0	0.012	0.037	52.507	0.000	0.000	0.000	0.000	0.000	0.000
211	A	241	TYR	0	0.000	-0.006	51.962	0.001	0.001	0.000	0.000	0.000	0.000
212	A	242	LEU	0	-0.025	-0.005	47.519	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	243	ASP	-1	-0.868	-0.933	50.712	-0.052	-0.052	0.000	0.000	0.000	0.000
214	A	244	ASP	-1	-1.015	-1.003	53.563	-0.044	-0.044	0.000	0.000	0.000	0.000
215	A	245	LEU	0	-0.117	-0.075	48.722	0.001	0.001	0.000	0.000	0.000	0.000
216	A	246	GLY	0	-0.022	0.003	50.244	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	247	ILE	0	-0.072	-0.034	45.416	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	248	PRO	0	-0.009	-0.013	45.859	0.001	0.001	0.000	0.000	0.000	0.000
219	A	249	TYR	0	-0.030	-0.024	45.810	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	250	THR	0	-0.039	-0.016	44.933	0.003	0.003	0.000	0.000	0.000	0.000
221	A	251	GLU	-1	-0.789	-0.871	46.181	-0.059	-0.059	0.000	0.000	0.000	0.000
222	A	252	ASP	-1	-0.837	-0.919	43.467	-0.078	-0.078	0.000	0.000	0.000	0.000
223	A	253	PRO	0	-0.007	-0.004	46.315	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	254	ASN	0	-0.045	-0.037	45.179	0.002	0.002	0.000	0.000	0.000	0.000
225	A	255	LEU	0	-0.009	0.034	40.460	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	256	VAL	0	-0.014	-0.007	43.313	0.003	0.003	0.000	0.000	0.000	0.000
227	A	257	ARG	1	0.870	0.940	38.151	0.094	0.094	0.000	0.000	0.000	0.000
228	A	258	GLY	0	0.006	-0.010	41.880	0.004	0.004	0.000	0.000	0.000	0.000
229	A	259	LEU	0	-0.025	-0.015	38.647	0.003	0.003	0.000	0.000	0.000	0.000
230	A	260	ASP	-1	-0.870	-0.936	42.699	-0.069	-0.069	0.000	0.000	0.000	0.000
231	A	261	TYR	0	0.044	0.042	39.556	0.000	0.000	0.000	0.000	0.000	0.000
232	A	262	TYR	0	-0.035	-0.015	38.470	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	263	THR	0	-0.051	-0.016	44.724	0.003	0.003	0.000	0.000	0.000	0.000
234	A	264	HIS	0	-0.015	-0.010	46.686	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	265	THR	0	0.029	0.010	45.114	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	266	ALA	0	-0.027	0.013	42.992	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	267	PHE	0	0.011	-0.019	38.842	0.003	0.003	0.000	0.000	0.000	0.000
238	A	268	GLU	-1	-0.881	-0.968	36.633	-0.114	-0.114	0.000	0.000	0.000	0.000
239	A	269	LEU	0	-0.056	0.006	36.243	0.005	0.005	0.000	0.000	0.000	0.000
240	A	270	MET	0	-0.060	-0.046	35.635	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	271	MET	0	0.004	0.024	32.034	0.005	0.005	0.000	0.000	0.000	0.000
242	A	272	ASP	-1	-0.833	-0.902	34.876	-0.093	-0.093	0.000	0.000	0.000	0.000
243	A	273	ASN	0	-0.036	-0.060	31.684	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	274	PRO	0	0.031	-0.002	32.655	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	275	ASN	0	-0.057	-0.006	28.657	0.005	0.005	0.000	0.000	0.000	0.000
246	A	276	TYR	0	0.062	0.040	27.073	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	277	ASP	-1	-0.976	-0.973	27.785	-0.150	-0.150	0.000	0.000	0.000	0.000
248	A	278	GLY	0	0.024	0.007	29.755	0.002	0.002	0.000	0.000	0.000	0.000
249	A	279	ALA	0	-0.104	-0.062	32.577	0.007	0.007	0.000	0.000	0.000	0.000
250	A	280	ILE	0	0.006	0.012	34.014	0.002	0.002	0.000	0.000	0.000	0.000
251	A	281	THR	0	-0.005	-0.007	29.143	-0.012	-0.012	0.000	0.000	0.000	0.000
252	A	282	THR	0	-0.005	0.012	32.274	0.004	0.004	0.000	0.000	0.000	0.000
253	A	283	LEU	0	-0.037	-0.019	30.387	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	284	CYS	0	-0.079	-0.024	31.371	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	285	GLY	0	0.071	0.033	33.975	0.004	0.004	0.000	0.000	0.000	0.000
256	A	286	GLY	0	-0.042	-0.028	36.107	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	287	GLY	0	0.033	0.017	38.617	0.002	0.002	0.000	0.000	0.000	0.000
258	A	288	ARG	1	0.858	0.916	42.079	0.062	0.062	0.000	0.000	0.000	0.000
259	A	289	TYR	0	-0.100	-0.101	40.767	0.000	0.000	0.000	0.000	0.000	0.000
260	A	290	ASN	0	-0.038	-0.030	44.991	0.002	0.002	0.000	0.000	0.000	0.000
261	A	291	GLY	0	0.148	0.062	46.798	0.001	0.001	0.000	0.000	0.000	0.000
262	A	292	LEU	0	-0.055	-0.020	39.051	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	293	LEU	0	0.012	-0.018	42.712	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	294	GLU	-1	-0.802	-0.857	44.184	-0.057	-0.057	0.000	0.000	0.000	0.000
265	A	295	LEU	0	-0.030	0.009	42.180	0.001	0.001	0.000	0.000	0.000	0.000
266	A	296	LEU	0	-0.079	-0.029	38.510	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	297	ASP	-1	-0.898	-0.933	41.939	-0.065	-0.065	0.000	0.000	0.000	0.000
268	A	298	GLY	0	-0.032	-0.027	45.240	0.002	0.002	0.000	0.000	0.000	0.000
269	A	299	PRO	0	-0.065	-0.043	46.471	0.001	0.001	0.000	0.000	0.000	0.000
270	A	300	SER	0	0.012	-0.026	48.232	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	301	GLU	-1	-0.967	-0.987	47.122	-0.053	-0.053	0.000	0.000	0.000	0.000
272	A	302	THR	0	0.012	0.021	47.706	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	303	GLY	0	-0.002	-0.014	44.586	0.001	0.001	0.000	0.000	0.000	0.000
274	A	304	ILE	0	-0.022	0.016	42.613	0.000	0.000	0.000	0.000	0.000	0.000
275	A	305	GLY	0	0.062	0.046	39.205	0.001	0.001	0.000	0.000	0.000	0.000
276	A	306	PHE	0	-0.025	-0.026	35.225	0.001	0.001	0.000	0.000	0.000	0.000
277	A	307	ALA	0	-0.022	-0.005	31.392	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	308	LEU	0	0.030	0.018	29.522	0.001	0.001	0.000	0.000	0.000	0.000
279	A	309	SER	0	-0.028	-0.006	24.602	-0.007	-0.007	0.000	0.000	0.000	0.000
280	A	310	ILE	0	0.080	0.029	24.097	0.006	0.006	0.000	0.000	0.000	0.000
281	A	311	GLU	-1	-0.854	-0.934	20.007	-0.298	-0.298	0.000	0.000	0.000	0.000
282	A	312	ARG	1	0.939	0.965	23.074	0.185	0.185	0.000	0.000	0.000	0.000
283	A	313	LEU	0	-0.013	0.012	25.855	0.007	0.007	0.000	0.000	0.000	0.000
284	A	314	LEU	0	0.020	-0.008	22.591	0.009	0.009	0.000	0.000	0.000	0.000
285	A	315	LEU	0	-0.005	0.004	23.005	0.007	0.007	0.000	0.000	0.000	0.000
286	A	316	ALA	0	0.000	0.010	25.013	0.008	0.008	0.000	0.000	0.000	0.000
287	A	317	LEU	0	-0.018	-0.023	27.593	0.009	0.009	0.000	0.000	0.000	0.000
288	A	318	GLU	-1	-0.922	-0.958	22.092	-0.206	-0.206	0.000	0.000	0.000	0.000
289	A	319	GLU	-1	-0.914	-0.947	26.552	-0.152	-0.152	0.000	0.000	0.000	0.000
290	A	320	GLU	-1	-0.913	-0.970	28.813	-0.092	-0.092	0.000	0.000	0.000	0.000
291	A	321	GLY	0	-0.081	-0.030	29.686	0.009	0.009	0.000	0.000	0.000	0.000
292	A	322	ILE	0	-0.100	-0.056	29.790	0.009	0.009	0.000	0.000	0.000	0.000
293	A	323	GLU	-1	-0.927	-0.951	27.119	-0.130	-0.130	0.000	0.000	0.000	0.000
294	A	324	LEU	0	-0.045	-0.031	26.562	0.004	0.004	0.000	0.000	0.000	0.000
295	A	325	ASP	-1	-0.866	-0.914	29.749	-0.075	-0.075	0.000	0.000	0.000	0.000
296	A	326	ILE	0	-0.098	-0.075	25.753	0.002	0.002	0.000	0.000	0.000	0.000
297	A	327	GLU	-1	-0.919	-0.976	28.230	-0.052	-0.052	0.000	0.000	0.000	0.000
298	A	328	GLU	-1	-0.970	-1.001	22.420	-0.103	-0.103	0.000	0.000	0.000	0.000
299	A	329	ASN	0	0.025	0.028	26.470	0.008	0.008	0.000	0.000	0.000	0.000
300	A	330	LEU	0	-0.043	-0.017	27.240	0.002	0.002	0.000	0.000	0.000	0.000
301	A	331	ASP	-1	-0.852	-0.931	29.660	-0.033	-0.033	0.000	0.000	0.000	0.000
302	A	332	LEU	0	-0.011	-0.008	32.843	0.003	0.003	0.000	0.000	0.000	0.000
303	A	333	PHE	0	-0.005	-0.008	27.247	0.002	0.002	0.000	0.000	0.000	0.000
304	A	334	ILE	0	-0.027	-0.036	32.097	0.002	0.002	0.000	0.000	0.000	0.000
305	A	335	VAL	0	-0.030	-0.021	32.567	0.005	0.005	0.000	0.000	0.000	0.000
306	A	336	THR	0	-0.035	-0.001	33.888	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	337	MET	0	-0.067	-0.033	35.083	0.004	0.004	0.000	0.000	0.000	0.000
308	A	338	GLY	0	0.053	0.024	36.207	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	339	ASP	-1	-0.909	-0.968	35.282	0.054	0.054	0.000	0.000	0.000	0.000
310	A	340	GLN	0	-0.035	-0.007	37.245	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	341	ALA	0	0.108	0.046	38.744	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	342	ASP	-1	-0.841	-0.923	32.839	0.042	0.042	0.000	0.000	0.000	0.000
313	A	343	ARG	1	0.947	0.960	35.046	-0.047	-0.047	0.000	0.000	0.000	0.000
314	A	344	TYR	0	-0.045	-0.016	36.729	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	345	ALA	0	0.065	0.028	34.559	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	346	VAL	0	-0.036	-0.005	32.336	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	347	LYS	1	0.930	0.962	34.622	-0.026	-0.026	0.000	0.000	0.000	0.000
318	A	348	LEU	0	0.040	0.030	37.244	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	349	LEU	0	0.032	0.018	30.521	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	350	ASN	0	-0.040	-0.016	34.372	-0.006	-0.006	0.000	0.000	0.000	0.000
321	A	351	HIS	0	0.011	-0.002	35.233	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	352	LEU	0	0.041	0.021	35.899	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	353	ARG	1	0.877	0.934	28.267	0.001	0.001	0.000	0.000	0.000	0.000
324	A	354	HIS	0	-0.105	-0.040	34.683	-0.005	-0.005	0.000	0.000	0.000	0.000
325	A	355	ASN	0	-0.094	-0.069	37.347	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	356	GLY	0	0.015	0.020	35.834	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	357	ILE	0	0.025	0.034	35.047	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	358	LYS	1	0.852	0.947	30.174	0.051	0.051	0.000	0.000	0.000	0.000
329	A	359	ALA	0	0.054	0.015	31.629	0.001	0.001	0.000	0.000	0.000	0.000
330	A	360	ASP	-1	-0.849	-0.945	26.022	0.000	0.000	0.000	0.000	0.000	0.000
331	A	361	LYS	1	0.856	0.960	28.973	-0.037	-0.037	0.000	0.000	0.000	0.000
332	A	362	ASP	-1	-0.793	-0.901	26.858	0.053	0.053	0.000	0.000	0.000	0.000
333	A	363	TYR	0	0.013	0.018	24.374	0.004	0.004	0.000	0.000	0.000	0.000
334	A	364	LEU	0	-0.032	-0.044	20.473	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	365	GLN	0	0.002	0.029	24.660	0.012	0.012	0.000	0.000	0.000	0.000
336	A	366	ARG	1	0.869	0.941	22.280	-0.051	-0.051	0.000	0.000	0.000	0.000
337	A	367	LYS	1	0.969	0.970	28.782	-0.065	-0.065	0.000	0.000	0.000	0.000
338	A	368	ILE	0	0.156	0.083	30.849	0.000	0.000	0.000	0.000	0.000	0.000
339	A	369	LYS	1	0.934	0.974	30.271	-0.031	-0.031	0.000	0.000	0.000	0.000
340	A	370	GLY	0	-0.021	-0.024	27.828	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	371	GLN	0	0.030	0.020	27.442	-0.006	-0.006	0.000	0.000	0.000	0.000
342	A	372	MET	0	0.045	0.014	29.255	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	373	LYS	1	0.906	0.952	26.352	-0.031	-0.031	0.000	0.000	0.000	0.000
344	A	374	GLN	0	0.011	0.032	22.513	0.000	0.000	0.000	0.000	0.000	0.000
345	A	375	ALA	0	0.024	0.013	26.082	-0.007	-0.007	0.000	0.000	0.000	0.000
346	A	376	ASP	-1	-0.923	-0.968	27.922	-0.026	-0.026	0.000	0.000	0.000	0.000
347	A	377	ARG	1	0.843	0.927	20.366	-0.012	-0.012	0.000	0.000	0.000	0.000
348	A	378	LEU	0	-0.060	-0.049	23.030	-0.007	-0.007	0.000	0.000	0.000	0.000
349	A	379	GLY	0	0.066	0.040	25.233	-0.006	-0.006	0.000	0.000	0.000	0.000
350	A	380	ALA	0	-0.076	-0.039	27.984	0.000	0.000	0.000	0.000	0.000	0.000
351	A	381	LYS	1	0.959	1.005	30.777	0.043	0.043	0.000	0.000	0.000	0.000
352	A	382	PHE	0	0.021	0.012	33.889	0.002	0.002	0.000	0.000	0.000	0.000
353	A	383	THR	0	-0.009	-0.026	33.568	0.002	0.002	0.000	0.000	0.000	0.000
354	A	384	ILE	0	0.010	0.018	35.767	0.000	0.000	0.000	0.000	0.000	0.000
355	A	385	VAL	0	0.001	-0.020	36.432	0.002	0.002	0.000	0.000	0.000	0.000
356	A	386	ILE	0	-0.012	0.000	38.006	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	387	GLY	0	0.058	0.003	39.006	0.004	0.004	0.000	0.000	0.000	0.000
358	A	388	ASP	-1	-0.878	-0.960	41.530	0.030	0.030	0.000	0.000	0.000	0.000
359	A	389	GLN	0	0.001	0.018	44.423	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	390	GLU	-1	-0.896	-0.955	43.381	0.016	0.016	0.000	0.000	0.000	0.000
361	A	391	LEU	0	-0.049	-0.031	42.210	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	392	GLU	-1	-0.957	-0.963	45.685	0.018	0.018	0.000	0.000	0.000	0.000
363	A	393	ASN	0	-0.097	-0.051	49.312	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	394	ASN	0	0.024	0.020	48.041	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	395	LYS	1	0.911	0.958	47.725	-0.007	-0.007	0.000	0.000	0.000	0.000
366	A	396	ILE	0	-0.038	-0.010	42.216	0.002	0.002	0.000	0.000	0.000	0.000
367	A	397	ASP	-1	-0.887	-0.944	43.752	0.002	0.002	0.000	0.000	0.000	0.000
368	A	398	VAL	0	-0.015	-0.035	39.996	0.001	0.001	0.000	0.000	0.000	0.000
369	A	399	LYS	1	0.847	0.962	37.537	0.003	0.003	0.000	0.000	0.000	0.000
370	A	400	ASN	0	0.071	0.046	38.138	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	401	MET	0	-0.043	-0.040	32.213	0.004	0.004	0.000	0.000	0.000	0.000
372	A	402	THR	0	-0.005	0.005	35.133	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	403	THR	0	-0.018	-0.014	36.826	0.001	0.001	0.000	0.000	0.000	0.000
374	A	404	GLY	0	-0.063	-0.053	39.324	0.002	0.002	0.000	0.000	0.000	0.000
375	A	405	GLU	-1	-0.913	-0.957	40.133	-0.010	-0.010	0.000	0.000	0.000	0.000
376	A	406	SER	0	-0.026	-0.025	42.336	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	407	GLU	-1	-0.826	-0.896	43.916	-0.010	-0.010	0.000	0.000	0.000	0.000
378	A	408	THR	0	-0.049	-0.016	45.205	0.001	0.001	0.000	0.000	0.000	0.000
379	A	409	ILE	0	-0.041	-0.003	44.011	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	410	GLU	-1	-0.913	-0.968	47.561	0.003	0.003	0.000	0.000	0.000	0.000
381	A	411	LEU	0	-0.035	-0.039	42.350	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	412	ASP	-1	-0.901	-0.943	44.920	0.004	0.004	0.000	0.000	0.000	0.000
383	A	413	ALA	0	-0.024	-0.010	46.186	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	414	LEU	0	-0.031	-0.006	40.020	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	415	VAL	0	0.043	0.007	40.565	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	416	GLU	-1	-0.907	-0.947	42.447	-0.013	-0.013	0.000	0.000	0.000	0.000
387	A	417	TYR	0	-0.096	-0.067	42.938	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	418	PHE	0	-0.009	-0.005	37.573	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	419	LYS	1	0.894	0.972	41.064	0.013	0.013	0.000	0.000	0.000	0.000
390	A	420	LYS	1	0.916	0.968	42.322	0.016	0.016	0.000	0.000	0.000	0.000

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