FMO DATABASE

FMODB ID: ZV4KN

Calculation Name: 1IO1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1IO1

Chain ID: A

ChEMBL ID:

UniProt ID: P06179

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	395
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4838957.653968
FMO2-HF: Nuclear repulsion	4696232.1623
FMO2-HF: Total energy	-142725.491668
FMO2-MP2: Total energy	-143148.870828

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:56:ASN)

Summations of interaction energy for fragment #1(A:56:ASN)

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.
-25.651	-20.511	6.268	-4.781	-6.627	0.043

Interaction energy analysis for fragmet #1(A:56:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / 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	58	LYS	1	0.936	0.950	1.903	-20.461	-16.440	6.108	-4.481	-5.648	0.040
4	A	59	GLY	0	0.019	0.032	3.118	-3.055	-2.269	0.161	-0.243	-0.704	0.003
5	A	60	LEU	0	0.067	0.030	4.623	0.682	0.860	-0.001	-0.025	-0.153	0.000
6	A	61	THR	0	-0.032	-0.021	6.025	0.341	0.341	0.000	0.000	0.000	0.000
7	A	62	GLN	0	-0.009	-0.012	6.916	0.278	0.278	0.000	0.000	0.000	0.000
8	A	63	ALA	0	0.027	0.034	8.529	0.135	0.135	0.000	0.000	0.000	0.000
9	A	64	SER	0	0.032	0.005	10.660	0.127	0.127	0.000	0.000	0.000	0.000
10	A	65	ARG	1	0.896	0.952	8.049	-0.700	-0.700	0.000	0.000	0.000	0.000
11	A	66	ASN	0	0.053	0.029	12.256	0.122	0.122	0.000	0.000	0.000	0.000
12	A	67	ALA	0	0.001	0.004	14.552	0.032	0.032	0.000	0.000	0.000	0.000
13	A	68	ASN	0	-0.045	-0.034	15.728	0.046	0.046	0.000	0.000	0.000	0.000
14	A	69	ASP	-1	-0.879	-0.928	16.972	-0.074	-0.074	0.000	0.000	0.000	0.000
15	A	70	GLY	0	-0.008	-0.003	18.769	0.001	0.001	0.000	0.000	0.000	0.000
16	A	71	ILE	0	-0.025	-0.012	20.641	0.009	0.009	0.000	0.000	0.000	0.000
17	A	72	SER	0	0.014	0.010	21.282	0.023	0.023	0.000	0.000	0.000	0.000
18	A	73	ILE	0	-0.007	0.009	23.042	0.011	0.011	0.000	0.000	0.000	0.000
19	A	74	ALA	0	0.009	0.014	24.884	0.003	0.003	0.000	0.000	0.000	0.000
20	A	75	GLN	0	-0.037	-0.029	25.861	0.018	0.018	0.000	0.000	0.000	0.000
21	A	76	THR	0	-0.051	-0.019	26.738	0.014	0.014	0.000	0.000	0.000	0.000
22	A	77	THR	0	-0.026	-0.034	28.647	0.001	0.001	0.000	0.000	0.000	0.000
23	A	78	GLU	-1	-0.825	-0.897	30.764	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	79	GLY	0	-0.013	-0.004	32.047	0.007	0.007	0.000	0.000	0.000	0.000
25	A	80	ALA	0	0.005	-0.003	33.553	0.004	0.004	0.000	0.000	0.000	0.000
26	A	81	LEU	0	0.039	0.009	34.101	0.001	0.001	0.000	0.000	0.000	0.000
27	A	82	ASN	0	-0.029	-0.007	36.614	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	83	GLU	-1	-0.901	-0.961	38.152	0.009	0.009	0.000	0.000	0.000	0.000
29	A	84	ILE	0	0.003	0.003	38.225	0.001	0.001	0.000	0.000	0.000	0.000
30	A	85	ASN	0	0.025	0.009	40.904	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	86	ASN	0	-0.021	-0.006	42.470	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	87	ASN	0	-0.012	-0.014	43.176	0.002	0.002	0.000	0.000	0.000	0.000
33	A	88	LEU	0	0.029	0.015	44.078	0.000	0.000	0.000	0.000	0.000	0.000
34	A	89	GLN	0	0.013	0.007	46.445	0.000	0.000	0.000	0.000	0.000	0.000
35	A	90	ARG	1	0.856	0.944	48.801	0.001	0.001	0.000	0.000	0.000	0.000
36	A	91	VAL	0	0.032	0.002	49.542	0.000	0.000	0.000	0.000	0.000	0.000
37	A	92	ARG	1	0.907	0.939	51.067	0.024	0.024	0.000	0.000	0.000	0.000
38	A	93	GLU	-1	-0.944	-0.954	52.024	0.002	0.002	0.000	0.000	0.000	0.000
39	A	94	LEU	0	-0.001	0.002	53.553	0.001	0.001	0.000	0.000	0.000	0.000
40	A	95	ALA	0	0.024	0.020	55.725	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	96	VAL	0	-0.050	-0.026	56.844	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	97	GLN	0	-0.030	-0.010	59.030	0.001	0.001	0.000	0.000	0.000	0.000
43	A	98	SER	0	-0.026	-0.026	60.295	0.000	0.000	0.000	0.000	0.000	0.000
44	A	99	ALA	0	-0.014	0.000	61.946	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	100	ASN	0	0.010	0.034	63.719	0.000	0.000	0.000	0.000	0.000	0.000
46	A	101	SER	0	0.028	-0.028	66.262	0.000	0.000	0.000	0.000	0.000	0.000
47	A	102	THR	0	-0.108	-0.037	69.274	0.000	0.000	0.000	0.000	0.000	0.000
48	A	103	ASN	0	-0.054	-0.014	64.519	0.003	0.003	0.000	0.000	0.000	0.000
49	A	104	SER	0	-0.018	0.001	68.379	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	105	GLN	0	0.080	0.011	67.738	0.000	0.000	0.000	0.000	0.000	0.000
51	A	106	SER	0	0.036	0.014	66.509	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	107	ASP	-1	-0.887	-0.935	65.343	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	108	LEU	0	-0.011	-0.017	63.224	0.000	0.000	0.000	0.000	0.000	0.000
54	A	109	ASP	-1	-0.805	-0.894	61.832	-0.020	-0.020	0.000	0.000	0.000	0.000
55	A	110	SER	0	-0.046	-0.013	60.820	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	111	ILE	0	0.004	-0.004	58.369	0.000	0.000	0.000	0.000	0.000	0.000
57	A	112	GLN	0	0.029	0.037	56.095	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	113	ALA	0	0.000	0.000	56.285	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	114	GLU	-1	-0.824	-0.917	52.842	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	115	ILE	0	0.006	0.003	52.681	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	116	THR	0	-0.020	-0.022	51.630	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	117	GLN	0	-0.064	-0.021	50.734	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	118	ARG	1	0.830	0.912	47.155	0.006	0.006	0.000	0.000	0.000	0.000
64	A	119	LEU	0	0.028	0.014	46.817	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	120	ASN	0	0.045	0.015	46.320	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	121	GLU	-1	-0.824	-0.883	42.419	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	122	ILE	0	-0.027	-0.007	42.341	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	123	ASP	-1	-0.790	-0.904	41.300	-0.069	-0.069	0.000	0.000	0.000	0.000
69	A	124	ARG	1	0.747	0.862	38.463	0.010	0.010	0.000	0.000	0.000	0.000
70	A	125	VAL	0	-0.036	-0.017	37.142	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	126	SER	0	-0.010	0.009	36.722	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	127	GLY	0	0.009	0.007	36.326	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	128	GLN	0	-0.065	-0.046	35.612	0.002	0.002	0.000	0.000	0.000	0.000
74	A	129	THR	0	-0.037	-0.019	31.718	0.008	0.008	0.000	0.000	0.000	0.000
75	A	130	GLN	0	-0.023	-0.027	28.102	-0.028	-0.028	0.000	0.000	0.000	0.000
76	A	131	PHE	0	0.030	0.020	20.931	0.021	0.021	0.000	0.000	0.000	0.000
77	A	132	ASN	0	-0.007	0.003	20.282	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	133	GLY	0	0.013	0.004	24.292	-0.029	-0.029	0.000	0.000	0.000	0.000
79	A	134	VAL	0	-0.016	-0.019	24.376	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	135	LYS	1	0.897	0.965	27.438	0.136	0.136	0.000	0.000	0.000	0.000
81	A	136	VAL	0	-0.008	-0.031	27.987	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	137	LEU	0	0.048	0.037	30.580	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	138	ALA	0	0.026	0.023	33.839	0.004	0.004	0.000	0.000	0.000	0.000
84	A	139	GLN	0	-0.070	-0.057	31.505	-0.018	-0.018	0.000	0.000	0.000	0.000
85	A	140	ASP	-1	-0.841	-0.907	33.193	-0.175	-0.175	0.000	0.000	0.000	0.000
86	A	141	ASN	0	-0.054	-0.042	27.214	-0.033	-0.033	0.000	0.000	0.000	0.000
87	A	142	THR	0	-0.005	0.007	26.049	0.020	0.020	0.000	0.000	0.000	0.000
88	A	143	LEU	0	-0.040	-0.025	23.404	-0.027	-0.027	0.000	0.000	0.000	0.000
89	A	144	THR	0	0.023	0.029	20.503	0.007	0.007	0.000	0.000	0.000	0.000
90	A	145	ILE	0	-0.031	-0.019	16.756	-0.044	-0.044	0.000	0.000	0.000	0.000
91	A	146	GLN	0	-0.058	-0.051	11.902	0.168	0.168	0.000	0.000	0.000	0.000
92	A	147	VAL	0	-0.001	-0.017	13.996	0.021	0.021	0.000	0.000	0.000	0.000
93	A	148	GLY	0	0.030	0.021	12.773	0.094	0.094	0.000	0.000	0.000	0.000
94	A	149	ALA	0	-0.072	-0.041	8.524	-0.193	-0.193	0.000	0.000	0.000	0.000
95	A	150	ASN	0	-0.083	-0.036	9.749	-0.772	-0.772	0.000	0.000	0.000	0.000
96	A	151	ASP	-1	-0.850	-0.915	12.329	-1.486	-1.486	0.000	0.000	0.000	0.000
97	A	152	GLY	0	-0.012	-0.005	15.268	0.075	0.075	0.000	0.000	0.000	0.000
98	A	153	GLU	-1	-0.886	-0.933	14.080	-1.410	-1.410	0.000	0.000	0.000	0.000
99	A	154	THR	0	-0.043	-0.033	15.858	-0.090	-0.090	0.000	0.000	0.000	0.000
100	A	155	ILE	0	-0.062	-0.017	18.458	0.056	0.056	0.000	0.000	0.000	0.000
101	A	156	ASP	-1	-0.827	-0.931	21.238	-0.519	-0.519	0.000	0.000	0.000	0.000
102	A	157	ILE	0	-0.064	-0.035	22.827	0.042	0.042	0.000	0.000	0.000	0.000
103	A	158	ASP	-1	-0.891	-0.925	26.173	-0.294	-0.294	0.000	0.000	0.000	0.000
104	A	159	LEU	0	-0.064	-0.022	27.396	0.027	0.027	0.000	0.000	0.000	0.000
105	A	160	LYS	1	0.981	0.982	30.988	0.190	0.190	0.000	0.000	0.000	0.000
106	A	161	GLN	0	-0.005	0.017	34.724	0.008	0.008	0.000	0.000	0.000	0.000
107	A	162	ILE	0	-0.030	0.003	37.129	0.004	0.004	0.000	0.000	0.000	0.000
108	A	163	ASN	0	0.027	0.011	39.152	0.006	0.006	0.000	0.000	0.000	0.000
109	A	164	SER	0	0.057	0.012	42.137	0.001	0.001	0.000	0.000	0.000	0.000
110	A	165	GLN	0	-0.013	-0.001	44.637	0.002	0.002	0.000	0.000	0.000	0.000
111	A	166	THR	0	-0.038	-0.025	40.769	0.003	0.003	0.000	0.000	0.000	0.000
112	A	167	LEU	0	-0.034	-0.012	42.217	0.000	0.000	0.000	0.000	0.000	0.000
113	A	168	GLY	0	-0.024	0.000	45.238	0.004	0.004	0.000	0.000	0.000	0.000
114	A	169	LEU	0	-0.093	-0.072	47.796	0.006	0.006	0.000	0.000	0.000	0.000
115	A	170	ASP	-1	-0.839	-0.928	48.665	-0.068	-0.068	0.000	0.000	0.000	0.000
116	A	171	THR	0	-0.055	-0.020	50.385	0.004	0.004	0.000	0.000	0.000	0.000
117	A	172	LEU	0	-0.033	-0.006	52.619	0.002	0.002	0.000	0.000	0.000	0.000
118	A	173	ASN	0	-0.018	-0.037	54.756	0.004	0.004	0.000	0.000	0.000	0.000
119	A	174	VAL	0	0.022	-0.005	58.154	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	175	GLN	0	-0.040	-0.019	60.709	0.000	0.000	0.000	0.000	0.000	0.000
121	A	176	GLN	0	0.036	0.021	63.272	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	177	LYS	1	0.917	0.964	66.153	0.037	0.037	0.000	0.000	0.000	0.000
123	A	178	TYR	0	-0.050	-0.020	67.334	0.002	0.002	0.000	0.000	0.000	0.000
124	A	179	LYS	1	0.921	0.955	71.450	0.019	0.019	0.000	0.000	0.000	0.000
125	A	180	VAL	0	0.014	0.001	71.360	0.002	0.002	0.000	0.000	0.000	0.000
126	A	181	SER	0	-0.055	-0.023	74.526	0.000	0.000	0.000	0.000	0.000	0.000
127	A	182	ASP	-1	-0.774	-0.890	76.646	-0.022	-0.022	0.000	0.000	0.000	0.000
128	A	183	THR	0	-0.004	0.001	78.803	0.001	0.001	0.000	0.000	0.000	0.000
129	A	184	ALA	0	0.034	0.012	80.654	0.000	0.000	0.000	0.000	0.000	0.000
130	A	185	ALA	0	0.005	0.005	79.477	0.001	0.001	0.000	0.000	0.000	0.000
131	A	186	THR	0	-0.049	-0.033	81.195	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	187	VAL	0	0.039	0.055	79.502	0.001	0.001	0.000	0.000	0.000	0.000
133	A	188	THR	0	-0.034	-0.028	81.842	0.000	0.000	0.000	0.000	0.000	0.000
134	A	189	GLY	0	0.073	0.040	82.116	0.000	0.000	0.000	0.000	0.000	0.000
135	A	190	TYR	0	-0.041	-0.030	82.758	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	191	ALA	0	0.064	0.048	77.898	0.001	0.001	0.000	0.000	0.000	0.000
137	A	192	ASP	-1	-0.910	-0.950	78.559	-0.015	-0.015	0.000	0.000	0.000	0.000
138	A	193	THR	0	0.000	0.003	77.763	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	194	THR	0	-0.009	-0.008	75.042	0.000	0.000	0.000	0.000	0.000	0.000
140	A	195	ILE	0	-0.032	-0.009	77.569	0.000	0.000	0.000	0.000	0.000	0.000
141	A	196	ALA	0	0.020	0.016	81.179	0.001	0.001	0.000	0.000	0.000	0.000
142	A	197	LEU	0	-0.033	-0.025	82.793	0.000	0.000	0.000	0.000	0.000	0.000
143	A	198	ASP	-1	-0.815	-0.896	86.530	-0.017	-0.017	0.000	0.000	0.000	0.000
144	A	199	ASN	0	-0.014	-0.037	88.336	0.001	0.001	0.000	0.000	0.000	0.000
145	A	200	SER	0	-0.075	-0.031	90.401	0.000	0.000	0.000	0.000	0.000	0.000
146	A	201	THR	0	0.025	0.006	92.142	0.000	0.000	0.000	0.000	0.000	0.000
147	A	202	PHE	0	0.008	0.021	94.651	0.000	0.000	0.000	0.000	0.000	0.000
148	A	203	LYS	1	0.934	0.972	96.840	0.013	0.013	0.000	0.000	0.000	0.000
149	A	204	ALA	0	-0.038	-0.018	98.908	0.000	0.000	0.000	0.000	0.000	0.000
150	A	205	SER	0	-0.049	-0.031	98.907	0.000	0.000	0.000	0.000	0.000	0.000
151	A	206	ALA	0	0.044	0.014	100.924	0.000	0.000	0.000	0.000	0.000	0.000
152	A	207	THR	0	0.046	0.012	103.082	0.001	0.001	0.000	0.000	0.000	0.000
153	A	208	GLY	0	-0.043	-0.016	105.711	0.000	0.000	0.000	0.000	0.000	0.000
154	A	209	LEU	0	-0.031	0.001	104.106	0.000	0.000	0.000	0.000	0.000	0.000
155	A	210	GLY	0	-0.035	-0.009	108.003	0.000	0.000	0.000	0.000	0.000	0.000
156	A	211	GLY	0	0.010	0.022	108.049	0.000	0.000	0.000	0.000	0.000	0.000
157	A	212	THR	0	-0.082	-0.068	106.470	0.000	0.000	0.000	0.000	0.000	0.000
158	A	213	ASP	-1	-0.842	-0.940	100.986	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	214	GLN	0	-0.055	-0.020	101.876	0.001	0.001	0.000	0.000	0.000	0.000
160	A	215	LYS	1	0.873	0.946	97.495	0.008	0.008	0.000	0.000	0.000	0.000
161	A	216	ILE	0	0.039	0.021	94.180	0.001	0.001	0.000	0.000	0.000	0.000
162	A	217	ASP	-1	-0.861	-0.904	95.257	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	218	GLY	0	-0.048	-0.035	91.867	0.001	0.001	0.000	0.000	0.000	0.000
164	A	219	ASP	-1	-0.760	-0.860	86.723	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	220	LEU	0	-0.040	-0.027	89.845	0.001	0.001	0.000	0.000	0.000	0.000
166	A	221	LYS	1	0.929	0.985	89.894	0.007	0.007	0.000	0.000	0.000	0.000
167	A	222	PHE	0	-0.030	-0.020	87.352	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	223	ASP	-1	-0.733	-0.856	90.429	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	224	ASP	-1	-0.931	-0.951	87.260	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	225	THR	0	0.002	0.002	89.287	0.000	0.000	0.000	0.000	0.000	0.000
171	A	226	THR	0	-0.098	-0.065	92.264	0.000	0.000	0.000	0.000	0.000	0.000
172	A	227	GLY	0	-0.016	0.001	90.206	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	228	LYS	1	0.778	0.895	91.166	0.011	0.011	0.000	0.000	0.000	0.000
174	A	229	TYR	0	0.068	0.027	86.921	0.000	0.000	0.000	0.000	0.000	0.000
175	A	230	TYR	0	0.010	-0.008	93.146	0.000	0.000	0.000	0.000	0.000	0.000
176	A	231	ALA	0	0.013	0.002	94.487	0.000	0.000	0.000	0.000	0.000	0.000
177	A	232	LYS	1	0.862	0.936	96.530	0.006	0.006	0.000	0.000	0.000	0.000
178	A	233	VAL	0	-0.015	0.000	98.075	0.000	0.000	0.000	0.000	0.000	0.000
179	A	234	THR	0	0.004	-0.010	100.707	0.001	0.001	0.000	0.000	0.000	0.000
180	A	235	VAL	0	-0.021	-0.029	102.647	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	236	THR	0	0.010	0.000	104.074	0.001	0.001	0.000	0.000	0.000	0.000
182	A	237	GLY	0	0.024	0.022	106.563	0.000	0.000	0.000	0.000	0.000	0.000
183	A	238	GLY	0	0.000	0.004	109.226	0.000	0.000	0.000	0.000	0.000	0.000
184	A	239	THR	0	-0.015	-0.007	110.808	0.000	0.000	0.000	0.000	0.000	0.000
185	A	240	GLY	0	-0.006	-0.015	111.507	0.000	0.000	0.000	0.000	0.000	0.000
186	A	241	LYS	1	0.877	0.940	107.867	0.008	0.008	0.000	0.000	0.000	0.000
187	A	242	ASP	-1	-0.788	-0.877	105.090	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	243	GLY	0	-0.016	-0.017	103.738	0.000	0.000	0.000	0.000	0.000	0.000
189	A	244	TYR	0	-0.014	-0.006	97.393	0.000	0.000	0.000	0.000	0.000	0.000
190	A	245	TYR	0	-0.003	-0.011	100.142	0.000	0.000	0.000	0.000	0.000	0.000
191	A	246	GLU	-1	-0.793	-0.882	97.454	-0.012	-0.012	0.000	0.000	0.000	0.000
192	A	247	VAL	0	-0.045	-0.032	93.891	0.000	0.000	0.000	0.000	0.000	0.000
193	A	248	SER	0	-0.009	-0.012	94.718	0.000	0.000	0.000	0.000	0.000	0.000
194	A	249	VAL	0	0.006	-0.002	88.282	0.000	0.000	0.000	0.000	0.000	0.000
195	A	250	ASP	-1	-0.812	-0.902	88.077	-0.022	-0.022	0.000	0.000	0.000	0.000
196	A	251	LYS	1	0.885	0.923	86.035	0.017	0.017	0.000	0.000	0.000	0.000
197	A	252	THR	0	-0.035	0.009	83.541	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	253	ASN	0	-0.068	-0.064	83.321	0.000	0.000	0.000	0.000	0.000	0.000
199	A	254	GLY	0	0.032	0.021	85.130	0.000	0.000	0.000	0.000	0.000	0.000
200	A	255	GLU	-1	-0.922	-0.942	86.707	-0.019	-0.019	0.000	0.000	0.000	0.000
201	A	256	VAL	0	0.014	0.013	90.191	0.000	0.000	0.000	0.000	0.000	0.000
202	A	257	THR	0	-0.039	-0.022	92.816	0.000	0.000	0.000	0.000	0.000	0.000
203	A	258	LEU	0	-0.023	-0.009	96.457	0.000	0.000	0.000	0.000	0.000	0.000
204	A	259	ALA	0	0.008	0.005	98.083	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	260	GLY	0	-0.010	-0.015	99.974	0.001	0.001	0.000	0.000	0.000	0.000
206	A	261	GLY	0	-0.020	-0.002	103.022	0.000	0.000	0.000	0.000	0.000	0.000
207	A	262	ALA	0	0.005	0.015	104.348	0.000	0.000	0.000	0.000	0.000	0.000
208	A	263	THR	0	0.036	0.007	106.041	0.000	0.000	0.000	0.000	0.000	0.000
209	A	264	SER	0	-0.049	-0.042	108.162	0.000	0.000	0.000	0.000	0.000	0.000
210	A	265	PRO	0	-0.029	0.008	105.418	0.000	0.000	0.000	0.000	0.000	0.000
211	A	266	LEU	0	0.027	0.017	100.834	0.000	0.000	0.000	0.000	0.000	0.000
212	A	267	THR	0	-0.027	-0.017	105.322	0.001	0.001	0.000	0.000	0.000	0.000
213	A	268	GLY	0	-0.006	-0.005	105.999	0.000	0.000	0.000	0.000	0.000	0.000
214	A	269	GLY	0	-0.061	-0.024	103.391	0.000	0.000	0.000	0.000	0.000	0.000
215	A	270	LEU	0	-0.001	-0.007	95.379	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	271	PRO	0	0.014	0.015	97.139	0.001	0.001	0.000	0.000	0.000	0.000
217	A	272	ALA	0	0.012	-0.019	97.187	0.000	0.000	0.000	0.000	0.000	0.000
218	A	273	THR	0	-0.047	-0.045	94.062	0.001	0.001	0.000	0.000	0.000	0.000
219	A	274	ALA	0	-0.047	-0.010	92.583	0.000	0.000	0.000	0.000	0.000	0.000
220	A	275	THR	0	-0.039	-0.033	89.458	0.000	0.000	0.000	0.000	0.000	0.000
221	A	276	GLU	-1	-0.882	-0.917	85.294	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	277	ASP	-1	-0.947	-0.962	87.028	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	278	VAL	0	-0.028	-0.015	84.837	0.000	0.000	0.000	0.000	0.000	0.000
224	A	279	LYS	1	0.877	0.908	82.570	0.010	0.010	0.000	0.000	0.000	0.000
225	A	280	ASN	0	-0.017	-0.020	79.484	0.000	0.000	0.000	0.000	0.000	0.000
226	A	281	VAL	0	-0.007	0.007	83.192	0.001	0.001	0.000	0.000	0.000	0.000
227	A	282	GLN	0	-0.054	-0.023	82.561	0.000	0.000	0.000	0.000	0.000	0.000
228	A	283	VAL	0	-0.044	-0.029	79.725	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	284	ALA	0	0.053	0.028	82.142	0.001	0.001	0.000	0.000	0.000	0.000
230	A	285	ASN	0	0.016	-0.005	79.206	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	286	ALA	0	-0.035	-0.046	79.687	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	287	ASP	-1	-0.920	-0.947	81.426	-0.021	-0.021	0.000	0.000	0.000	0.000
233	A	288	LEU	0	-0.117	-0.062	76.637	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	289	THR	0	0.068	0.025	76.485	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	290	GLU	-1	-0.879	-0.945	71.423	-0.026	-0.026	0.000	0.000	0.000	0.000
236	A	291	ALA	0	-0.002	0.004	71.823	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	292	LYS	1	0.945	0.964	72.552	0.024	0.024	0.000	0.000	0.000	0.000
238	A	293	ALA	0	0.017	0.027	72.380	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	294	ALA	0	0.001	-0.001	68.297	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	295	LEU	0	-0.010	-0.013	69.105	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	296	THR	0	-0.007	0.001	71.327	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	297	ALA	0	-0.042	-0.023	67.642	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	298	ALA	0	-0.036	-0.008	66.617	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	299	GLY	0	-0.011	0.003	67.517	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	300	VAL	0	-0.066	-0.038	69.707	0.000	0.000	0.000	0.000	0.000	0.000
246	A	301	THR	0	-0.019	-0.014	72.096	0.001	0.001	0.000	0.000	0.000	0.000
247	A	302	GLY	0	-0.015	-0.002	75.703	0.001	0.001	0.000	0.000	0.000	0.000
248	A	303	THR	0	-0.016	-0.010	77.780	0.000	0.000	0.000	0.000	0.000	0.000
249	A	304	ALA	0	0.015	0.010	76.418	0.000	0.000	0.000	0.000	0.000	0.000
250	A	305	SER	0	-0.047	-0.022	77.810	0.001	0.001	0.000	0.000	0.000	0.000
251	A	306	VAL	0	0.043	0.031	76.408	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	307	VAL	0	-0.033	-0.007	76.146	0.001	0.001	0.000	0.000	0.000	0.000
253	A	308	LYS	1	0.893	0.949	76.503	0.013	0.013	0.000	0.000	0.000	0.000
254	A	309	MET	0	-0.030	-0.011	72.154	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	310	SER	0	0.002	0.004	75.206	0.002	0.002	0.000	0.000	0.000	0.000
256	A	311	TYR	0	0.019	0.006	70.434	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	312	THR	0	-0.041	-0.019	74.090	0.002	0.002	0.000	0.000	0.000	0.000
258	A	313	ASP	-1	-0.823	-0.907	72.471	-0.014	-0.014	0.000	0.000	0.000	0.000
259	A	314	ASN	0	0.006	-0.024	71.042	0.000	0.000	0.000	0.000	0.000	0.000
260	A	315	ASN	0	-0.067	-0.020	74.064	0.000	0.000	0.000	0.000	0.000	0.000
261	A	316	GLY	0	-0.024	0.001	77.266	0.001	0.001	0.000	0.000	0.000	0.000
262	A	317	LYS	1	0.941	0.979	73.504	0.006	0.006	0.000	0.000	0.000	0.000
263	A	318	THR	0	-0.029	-0.021	76.056	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	319	ILE	0	-0.048	-0.010	70.712	0.002	0.002	0.000	0.000	0.000	0.000
265	A	320	ASP	-1	-0.840	-0.923	75.116	-0.012	-0.012	0.000	0.000	0.000	0.000
266	A	321	GLY	0	-0.022	-0.029	71.709	0.000	0.000	0.000	0.000	0.000	0.000
267	A	322	GLY	0	-0.001	0.004	71.164	0.001	0.001	0.000	0.000	0.000	0.000
268	A	323	LEU	0	0.008	0.000	72.135	0.000	0.000	0.000	0.000	0.000	0.000
269	A	324	ALA	0	-0.009	-0.005	71.768	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	325	VAL	0	0.012	0.010	72.459	0.001	0.001	0.000	0.000	0.000	0.000
271	A	326	LYS	1	0.871	0.935	73.328	0.024	0.024	0.000	0.000	0.000	0.000
272	A	327	VAL	0	0.003	-0.011	73.579	0.000	0.000	0.000	0.000	0.000	0.000
273	A	328	GLY	0	-0.022	-0.001	74.754	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	329	ASP	-1	-0.923	-0.972	74.999	-0.031	-0.031	0.000	0.000	0.000	0.000
275	A	330	ASP	-1	-0.892	-0.921	70.382	-0.039	-0.039	0.000	0.000	0.000	0.000
276	A	331	TYR	0	-0.045	-0.050	70.924	0.001	0.001	0.000	0.000	0.000	0.000
277	A	332	TYR	0	0.006	-0.010	67.634	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	333	SER	0	-0.002	-0.012	65.429	0.001	0.001	0.000	0.000	0.000	0.000
279	A	334	ALA	0	-0.018	-0.008	68.241	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	335	THR	0	-0.016	-0.008	67.727	0.002	0.002	0.000	0.000	0.000	0.000
281	A	336	GLN	0	-0.022	-0.002	70.441	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	337	ASN	0	-0.052	-0.035	70.348	0.002	0.002	0.000	0.000	0.000	0.000
283	A	338	LYS	1	0.934	0.954	71.680	0.014	0.014	0.000	0.000	0.000	0.000
284	A	339	ASP	-1	-0.814	-0.910	74.307	-0.014	-0.014	0.000	0.000	0.000	0.000
285	A	340	GLY	0	0.021	0.028	76.433	0.000	0.000	0.000	0.000	0.000	0.000
286	A	341	SER	0	-0.035	-0.007	74.583	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	342	ILE	0	0.002	-0.014	73.502	0.001	0.001	0.000	0.000	0.000	0.000
288	A	343	SER	0	-0.005	0.003	68.816	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	344	ILE	0	-0.009	-0.009	67.027	0.001	0.001	0.000	0.000	0.000	0.000
290	A	345	ASN	0	-0.013	-0.002	64.036	0.000	0.000	0.000	0.000	0.000	0.000
291	A	346	THR	0	-0.016	-0.013	61.736	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	347	THR	0	0.024	-0.012	57.101	0.001	0.001	0.000	0.000	0.000	0.000
293	A	348	LYS	1	0.900	0.980	55.688	0.037	0.037	0.000	0.000	0.000	0.000
294	A	349	TYR	0	0.065	0.048	52.703	0.002	0.002	0.000	0.000	0.000	0.000
295	A	350	THR	0	-0.039	-0.032	48.408	0.000	0.000	0.000	0.000	0.000	0.000
296	A	351	ALA	0	-0.032	-0.041	48.785	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	352	ASP	-1	-0.920	-0.988	50.458	-0.076	-0.076	0.000	0.000	0.000	0.000
298	A	353	ASP	-1	-0.828	-0.902	50.326	-0.102	-0.102	0.000	0.000	0.000	0.000
299	A	354	GLY	0	-0.029	-0.038	49.643	0.000	0.000	0.000	0.000	0.000	0.000
300	A	355	THR	0	-0.084	-0.060	50.419	0.006	0.006	0.000	0.000	0.000	0.000
301	A	356	SER	0	-0.013	0.014	52.375	0.000	0.000	0.000	0.000	0.000	0.000
302	A	357	LYS	1	0.921	0.980	53.654	0.078	0.078	0.000	0.000	0.000	0.000
303	A	358	THR	0	-0.030	-0.030	57.048	0.004	0.004	0.000	0.000	0.000	0.000
304	A	359	ALA	0	0.029	0.040	59.506	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	360	LEU	0	-0.024	-0.025	61.339	0.002	0.002	0.000	0.000	0.000	0.000
306	A	361	ASN	0	-0.006	-0.004	61.617	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	362	LYS	1	0.847	0.938	64.094	0.042	0.042	0.000	0.000	0.000	0.000
308	A	363	LEU	0	-0.040	-0.016	65.057	0.000	0.000	0.000	0.000	0.000	0.000
309	A	364	GLY	0	0.025	-0.007	65.313	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	365	GLY	0	0.025	0.020	62.248	0.002	0.002	0.000	0.000	0.000	0.000
311	A	366	ALA	0	-0.016	-0.008	61.381	0.001	0.001	0.000	0.000	0.000	0.000
312	A	367	ASP	-1	-0.746	-0.861	63.338	-0.026	-0.026	0.000	0.000	0.000	0.000
313	A	368	GLY	0	-0.047	-0.019	65.921	0.002	0.002	0.000	0.000	0.000	0.000
314	A	369	LYS	1	0.856	0.934	65.632	0.020	0.020	0.000	0.000	0.000	0.000
315	A	370	THR	0	-0.030	-0.027	60.349	0.001	0.001	0.000	0.000	0.000	0.000
316	A	371	GLU	-1	-0.811	-0.894	61.728	-0.028	-0.028	0.000	0.000	0.000	0.000
317	A	372	VAL	0	-0.040	-0.013	60.395	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	373	VAL	0	0.015	-0.008	57.862	0.001	0.001	0.000	0.000	0.000	0.000
319	A	374	SER	0	-0.069	-0.036	59.421	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	375	ILE	0	0.011	0.020	55.085	0.001	0.001	0.000	0.000	0.000	0.000
321	A	376	GLY	0	0.066	0.040	56.785	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	377	GLY	0	-0.057	-0.034	57.528	0.003	0.003	0.000	0.000	0.000	0.000
323	A	378	LYS	1	0.924	0.973	53.009	0.084	0.084	0.000	0.000	0.000	0.000
324	A	379	THR	0	0.030	0.009	58.156	0.004	0.004	0.000	0.000	0.000	0.000
325	A	380	TYR	0	0.059	0.045	52.534	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	381	ALA	0	0.022	0.008	55.747	0.003	0.003	0.000	0.000	0.000	0.000
327	A	382	ALA	0	0.036	-0.003	56.284	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	383	SER	0	-0.030	-0.035	54.891	0.000	0.000	0.000	0.000	0.000	0.000
329	A	384	LYS	1	0.859	0.944	50.619	0.042	0.042	0.000	0.000	0.000	0.000
330	A	385	ALA	0	0.041	0.025	51.490	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	386	GLU	-1	-0.916	-0.962	53.241	-0.038	-0.038	0.000	0.000	0.000	0.000
332	A	387	GLY	0	-0.012	0.004	50.725	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	388	HIS	0	-0.053	-0.016	46.573	0.002	0.002	0.000	0.000	0.000	0.000
334	A	389	ASN	0	0.046	0.004	45.541	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	390	PHE	0	0.028	0.032	46.555	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	391	LYN	0	-0.038	0.016	44.560	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	392	ALA	0	-0.065	-0.052	41.798	-0.007	-0.007	0.000	0.000	0.000	0.000
338	A	393	GLN	0	-0.033	-0.018	41.340	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	394	PRO	0	-0.005	0.025	43.398	0.008	0.008	0.000	0.000	0.000	0.000
340	A	395	ASP	-1	-0.968	-0.993	44.110	-0.115	-0.115	0.000	0.000	0.000	0.000
341	A	396	LEU	0	0.033	0.027	46.909	0.002	0.002	0.000	0.000	0.000	0.000
342	A	397	ALA	0	-0.006	0.015	49.503	0.000	0.000	0.000	0.000	0.000	0.000
343	A	398	GLU	-1	-0.907	-0.981	52.217	-0.062	-0.062	0.000	0.000	0.000	0.000
344	A	399	ALA	0	-0.030	-0.014	55.052	0.001	0.001	0.000	0.000	0.000	0.000
345	A	400	ALA	0	0.019	0.009	57.250	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	401	ALA	0	0.018	0.006	58.477	0.002	0.002	0.000	0.000	0.000	0.000
347	A	402	THR	0	-0.060	-0.047	61.396	0.002	0.002	0.000	0.000	0.000	0.000
348	A	403	THR	0	-0.009	-0.001	61.129	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	404	THR	0	-0.003	0.001	56.096	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	405	GLU	-1	-0.894	-0.934	59.453	-0.045	-0.045	0.000	0.000	0.000	0.000
351	A	406	ASN	0	-0.068	-0.037	58.114	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	407	PRO	0	0.072	0.028	55.979	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	408	LEU	0	0.031	0.005	54.400	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	409	GLN	0	0.000	-0.002	53.477	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	410	LYS	1	0.922	0.950	51.870	0.052	0.052	0.000	0.000	0.000	0.000
356	A	411	ILE	0	0.038	0.033	49.604	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	412	ASP	-1	-0.820	-0.918	48.645	-0.035	-0.035	0.000	0.000	0.000	0.000
358	A	413	ALA	0	-0.048	-0.013	47.822	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	414	ALA	0	0.031	0.023	45.488	-0.006	-0.006	0.000	0.000	0.000	0.000
360	A	415	LEU	0	-0.023	-0.031	44.025	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	416	ALA	0	-0.005	0.010	43.493	0.000	0.000	0.000	0.000	0.000	0.000
362	A	417	GLN	0	-0.022	-0.014	41.553	-0.006	-0.006	0.000	0.000	0.000	0.000
363	A	418	VAL	0	0.009	0.005	39.052	-0.007	-0.007	0.000	0.000	0.000	0.000
364	A	419	ASP	-1	-0.899	-0.970	38.398	-0.041	-0.041	0.000	0.000	0.000	0.000
365	A	420	THR	0	-0.028	-0.010	38.303	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	421	LEU	0	0.039	0.044	33.128	-0.007	-0.007	0.000	0.000	0.000	0.000
367	A	422	ARG	1	0.881	0.919	33.804	0.018	0.018	0.000	0.000	0.000	0.000
368	A	423	SER	0	-0.040	-0.017	33.573	0.006	0.006	0.000	0.000	0.000	0.000
369	A	424	ASP	-1	-0.932	-0.961	32.191	-0.145	-0.145	0.000	0.000	0.000	0.000
370	A	425	LEU	0	-0.046	-0.035	29.209	-0.016	-0.016	0.000	0.000	0.000	0.000
371	A	426	ALA	0	0.005	0.006	28.605	0.002	0.002	0.000	0.000	0.000	0.000
372	A	427	ALA	0	-0.020	-0.015	29.035	0.005	0.005	0.000	0.000	0.000	0.000
373	A	428	VAL	0	-0.017	-0.016	24.387	-0.013	-0.013	0.000	0.000	0.000	0.000
374	A	429	GLN	0	0.033	0.015	24.463	0.008	0.008	0.000	0.000	0.000	0.000
375	A	430	ASN	0	-0.037	-0.017	23.951	0.015	0.015	0.000	0.000	0.000	0.000
376	A	431	ARG	1	0.958	0.986	23.361	0.225	0.225	0.000	0.000	0.000	0.000
377	A	432	PHE	0	0.068	0.032	18.904	-0.031	-0.031	0.000	0.000	0.000	0.000
378	A	433	ASN	0	0.025	0.008	19.366	0.030	0.030	0.000	0.000	0.000	0.000
379	A	434	SER	0	-0.007	-0.001	20.520	0.049	0.049	0.000	0.000	0.000	0.000
380	A	435	ALA	0	-0.012	0.005	16.665	0.000	0.000	0.000	0.000	0.000	0.000
381	A	436	ILE	0	0.014	-0.004	15.652	-0.006	-0.006	0.000	0.000	0.000	0.000
382	A	437	THR	0	-0.012	0.003	15.801	0.139	0.139	0.000	0.000	0.000	0.000
383	A	438	ASN	0	-0.014	-0.004	15.295	0.146	0.146	0.000	0.000	0.000	0.000
384	A	439	LEU	0	-0.037	-0.004	10.825	0.009	0.009	0.000	0.000	0.000	0.000
385	A	440	GLY	0	0.020	0.005	11.286	0.211	0.211	0.000	0.000	0.000	0.000
386	A	441	ASN	0	0.000	-0.008	12.842	0.312	0.312	0.000	0.000	0.000	0.000
387	A	442	THR	0	-0.044	-0.011	7.803	0.068	0.068	0.000	0.000	0.000	0.000
388	A	443	VAL	0	0.004	-0.016	7.431	0.328	0.328	0.000	0.000	0.000	0.000
389	A	444	ASN	0	0.030	0.011	8.830	0.868	0.868	0.000	0.000	0.000	0.000
390	A	445	ASN	0	-0.022	0.010	9.774	0.122	0.122	0.000	0.000	0.000	0.000
391	A	446	LEU	0	-0.050	-0.029	3.986	-0.134	0.021	0.000	-0.032	-0.122	0.000
392	A	447	THR	0	-0.052	-0.021	7.677	0.887	0.887	0.000	0.000	0.000	0.000
393	A	448	SER	0	-0.062	-0.027	8.770	-0.063	-0.063	0.000	0.000	0.000	0.000
394	A	449	ALA	0	0.017	-0.003	9.856	-0.380	-0.380	0.000	0.000	0.000	0.000
395	A	450	ARG	1	0.936	0.991	7.754	-1.081	-1.081	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:56:ASN)