FMO DATABASE

FMODB ID: JVLZ9

Calculation Name: 1W9P-A-Xray547

Preferred Name: Chitinase

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1W9P

Chain ID: A

ChEMBL ID: CHEMBL4638

UniProt ID: Q873X9

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	395
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6849114.349295
FMO2-HF: Nuclear repulsion	6697308.595791
FMO2-HF: Total energy	-151805.753504
FMO2-MP2: Total energy	-152253.373133

3D Structure Molmil

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:39:ALA)

Summations of interaction energy for fragment #1(A:39:ALA)

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.
-189.392	-186.554	12.563	-8.763	-6.639	-0.097

Interaction energy analysis for fragmet #1(A:39:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.781 / q_NPA : 0.880

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	41	SER	0	0.035	0.024	3.859	-3.411	-1.582	-0.024	-1.021	-0.784	-0.002
374	A	412	GLN	0	-0.009	0.020	2.414	-0.370	0.903	1.278	-1.139	-1.412	-0.006
375	A	413	SER	0	-0.019	-0.030	1.787	-52.962	-53.538	11.304	-6.488	-4.240	-0.088
376	A	414	GLN	0	0.024	0.017	3.642	10.569	10.881	0.005	-0.115	-0.203	-0.001
4	A	42	GLY	0	0.019	-0.002	6.529	-0.630	-0.630	0.000	0.000	0.000	0.000
5	A	43	TYR	0	0.004	0.008	9.225	1.022	1.022	0.000	0.000	0.000	0.000
6	A	44	ARG	1	0.810	0.905	9.424	26.577	26.577	0.000	0.000	0.000	0.000
7	A	45	SER	0	-0.015	-0.021	12.147	2.144	2.144	0.000	0.000	0.000	0.000
8	A	46	VAL	0	0.030	0.016	14.057	-0.654	-0.654	0.000	0.000	0.000	0.000
9	A	47	VAL	0	-0.013	-0.012	16.320	1.097	1.097	0.000	0.000	0.000	0.000
10	A	48	TYR	0	0.009	-0.008	19.630	-0.368	-0.368	0.000	0.000	0.000	0.000
11	A	49	PHE	0	-0.016	0.002	22.226	0.307	0.307	0.000	0.000	0.000	0.000
12	A	50	VAL	0	0.036	0.026	23.875	-0.141	-0.141	0.000	0.000	0.000	0.000
13	A	51	ASN	0	0.010	-0.006	27.226	0.331	0.331	0.000	0.000	0.000	0.000
14	A	52	TRP	0	0.029	0.004	28.636	0.157	0.157	0.000	0.000	0.000	0.000
15	A	53	ALA	0	-0.042	-0.027	28.834	0.365	0.365	0.000	0.000	0.000	0.000
16	A	54	ILE	0	-0.028	0.007	29.740	0.200	0.200	0.000	0.000	0.000	0.000
17	A	55	TYR	0	-0.083	-0.065	32.068	0.319	0.319	0.000	0.000	0.000	0.000
18	A	56	GLY	0	-0.012	-0.010	35.714	0.004	0.004	0.000	0.000	0.000	0.000
19	A	57	ARG	1	0.921	0.963	31.297	9.829	9.829	0.000	0.000	0.000	0.000
20	A	58	ASN	0	-0.095	-0.042	33.249	-0.183	-0.183	0.000	0.000	0.000	0.000
21	A	59	HIS	0	0.012	0.021	25.230	0.227	0.227	0.000	0.000	0.000	0.000
22	A	60	ASN	0	0.013	0.002	27.749	0.179	0.179	0.000	0.000	0.000	0.000
23	A	61	PRO	0	0.024	0.015	22.718	-0.233	-0.233	0.000	0.000	0.000	0.000
24	A	62	GLN	0	0.024	-0.010	22.621	-0.622	-0.622	0.000	0.000	0.000	0.000
25	A	63	ASP	-1	-0.836	-0.897	24.044	-11.237	-11.237	0.000	0.000	0.000	0.000
26	A	64	LEU	0	-0.047	-0.011	20.024	-0.117	-0.117	0.000	0.000	0.000	0.000
27	A	65	PRO	0	-0.011	0.000	19.531	-0.233	-0.233	0.000	0.000	0.000	0.000
28	A	66	VAL	0	0.026	-0.002	15.855	-0.771	-0.771	0.000	0.000	0.000	0.000
29	A	67	GLU	-1	-0.863	-0.928	13.987	-21.301	-21.301	0.000	0.000	0.000	0.000
30	A	68	ARG	1	0.823	0.905	13.787	14.224	14.224	0.000	0.000	0.000	0.000
31	A	69	LEU	0	0.004	0.016	14.280	0.498	0.498	0.000	0.000	0.000	0.000
32	A	70	THR	0	-0.014	-0.027	9.480	-0.852	-0.852	0.000	0.000	0.000	0.000
33	A	71	HIS	0	0.006	0.024	9.529	-0.068	-0.068	0.000	0.000	0.000	0.000
34	A	72	VAL	0	0.015	0.017	13.567	1.182	1.182	0.000	0.000	0.000	0.000
35	A	73	LEU	0	-0.037	-0.007	16.386	-0.432	-0.432	0.000	0.000	0.000	0.000
36	A	74	TYR	0	-0.018	-0.053	19.382	0.663	0.663	0.000	0.000	0.000	0.000
37	A	75	ALA	0	0.032	0.025	22.250	0.075	0.075	0.000	0.000	0.000	0.000
38	A	76	PHE	0	0.019	-0.007	25.204	0.326	0.326	0.000	0.000	0.000	0.000
39	A	77	ALA	0	-0.010	0.015	26.495	0.400	0.400	0.000	0.000	0.000	0.000
40	A	78	ASN	0	0.022	0.017	28.185	-0.085	-0.085	0.000	0.000	0.000	0.000
41	A	79	VAL	0	0.015	-0.002	29.551	-0.234	-0.234	0.000	0.000	0.000	0.000
42	A	80	ARG	1	0.830	0.918	32.168	9.302	9.302	0.000	0.000	0.000	0.000
43	A	81	PRO	0	0.010	0.008	35.249	-0.142	-0.142	0.000	0.000	0.000	0.000
44	A	82	GLU	-1	-0.897	-0.961	37.067	-7.898	-7.898	0.000	0.000	0.000	0.000
45	A	83	THR	0	-0.035	-0.024	36.190	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	84	GLY	0	0.040	0.019	32.779	-0.165	-0.165	0.000	0.000	0.000	0.000
47	A	85	GLU	-1	-0.924	-0.950	31.045	-9.657	-9.657	0.000	0.000	0.000	0.000
48	A	86	VAL	0	0.022	0.011	26.106	0.199	0.199	0.000	0.000	0.000	0.000
49	A	87	TYR	0	-0.035	-0.026	29.441	0.090	0.090	0.000	0.000	0.000	0.000
50	A	88	MET	0	0.011	0.008	25.947	-0.195	-0.195	0.000	0.000	0.000	0.000
51	A	89	THR	0	-0.028	-0.021	30.174	0.312	0.312	0.000	0.000	0.000	0.000
52	A	90	ASP	-1	-0.770	-0.848	31.828	-9.012	-9.012	0.000	0.000	0.000	0.000
53	A	91	SER	0	-0.004	-0.013	31.944	-0.250	-0.250	0.000	0.000	0.000	0.000
54	A	92	TRP	0	0.050	0.024	32.650	-0.242	-0.242	0.000	0.000	0.000	0.000
55	A	93	ALA	0	0.010	-0.013	30.685	-0.172	-0.172	0.000	0.000	0.000	0.000
56	A	94	ASP	-1	-0.749	-0.851	28.072	-11.504	-11.504	0.000	0.000	0.000	0.000
57	A	95	ILE	0	-0.028	-0.024	27.856	-0.389	-0.389	0.000	0.000	0.000	0.000
58	A	96	GLU	-1	-0.840	-0.895	30.035	-8.843	-8.843	0.000	0.000	0.000	0.000
59	A	97	LYS	1	0.862	0.966	31.888	9.999	9.999	0.000	0.000	0.000	0.000
60	A	98	HIS	1	0.770	0.866	32.002	8.951	8.951	0.000	0.000	0.000	0.000
61	A	99	TYR	0	-0.021	-0.029	29.544	0.184	0.184	0.000	0.000	0.000	0.000
62	A	100	PRO	0	-0.015	-0.021	31.999	0.139	0.139	0.000	0.000	0.000	0.000
63	A	101	GLY	0	0.045	0.018	30.750	-0.300	-0.300	0.000	0.000	0.000	0.000
64	A	102	ASP	-1	-0.802	-0.878	30.052	-10.904	-10.904	0.000	0.000	0.000	0.000
65	A	103	SER	0	-0.012	-0.019	32.533	0.434	0.434	0.000	0.000	0.000	0.000
66	A	104	TRP	0	0.002	-0.012	35.154	-0.097	-0.097	0.000	0.000	0.000	0.000
67	A	105	SER	0	-0.023	-0.010	37.979	0.200	0.200	0.000	0.000	0.000	0.000
68	A	106	ASP	-1	-0.873	-0.904	33.408	-9.147	-9.147	0.000	0.000	0.000	0.000
69	A	107	THR	0	-0.021	-0.017	36.033	-0.100	-0.100	0.000	0.000	0.000	0.000
70	A	108	GLY	0	0.030	0.024	33.977	-0.225	-0.225	0.000	0.000	0.000	0.000
71	A	109	ASN	0	-0.083	-0.052	31.235	0.299	0.299	0.000	0.000	0.000	0.000
72	A	110	ASN	0	-0.045	-0.029	30.320	-0.702	-0.702	0.000	0.000	0.000	0.000
73	A	111	VAL	0	-0.005	0.011	25.788	0.232	0.232	0.000	0.000	0.000	0.000
74	A	112	TYR	0	0.006	-0.017	28.456	-0.184	-0.184	0.000	0.000	0.000	0.000
75	A	113	GLY	0	0.013	0.025	27.939	-0.358	-0.358	0.000	0.000	0.000	0.000
76	A	114	CYS	0	-0.056	-0.047	25.377	-0.237	-0.237	0.000	0.000	0.000	0.000
77	A	115	ILE	0	0.018	0.011	23.025	-0.561	-0.561	0.000	0.000	0.000	0.000
78	A	116	LYS	1	0.867	0.930	22.864	10.563	10.563	0.000	0.000	0.000	0.000
79	A	117	GLN	0	-0.007	-0.007	23.196	-0.716	-0.716	0.000	0.000	0.000	0.000
80	A	118	LEU	0	0.000	-0.005	19.856	-0.603	-0.603	0.000	0.000	0.000	0.000
81	A	119	TYR	0	-0.018	-0.029	18.011	-0.859	-0.859	0.000	0.000	0.000	0.000
82	A	120	LEU	0	-0.009	-0.009	18.387	-0.697	-0.697	0.000	0.000	0.000	0.000
83	A	121	LEU	0	-0.022	-0.012	17.973	-0.439	-0.439	0.000	0.000	0.000	0.000
84	A	122	LYS	1	0.795	0.893	13.910	20.170	20.170	0.000	0.000	0.000	0.000
85	A	123	LYS	1	0.876	0.943	13.753	13.671	13.671	0.000	0.000	0.000	0.000
86	A	124	GLN	0	-0.089	-0.015	15.126	-0.212	-0.212	0.000	0.000	0.000	0.000
87	A	125	ASN	0	0.043	0.018	10.452	-2.929	-2.929	0.000	0.000	0.000	0.000
88	A	126	ARG	1	0.876	0.926	8.833	26.560	26.560	0.000	0.000	0.000	0.000
89	A	127	ASN	0	0.011	-0.011	6.188	-7.494	-7.494	0.000	0.000	0.000	0.000
90	A	128	LEU	0	0.004	0.024	8.132	-0.452	-0.452	0.000	0.000	0.000	0.000
91	A	129	LYS	1	0.795	0.901	6.761	38.255	38.255	0.000	0.000	0.000	0.000
92	A	130	VAL	0	0.017	-0.001	12.142	1.237	1.237	0.000	0.000	0.000	0.000
93	A	131	LEU	0	-0.042	-0.003	13.435	-0.398	-0.398	0.000	0.000	0.000	0.000
94	A	132	LEU	0	0.008	0.017	17.254	0.755	0.755	0.000	0.000	0.000	0.000
95	A	133	SER	0	-0.041	-0.043	20.948	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	134	ILE	0	-0.013	-0.017	22.561	0.578	0.578	0.000	0.000	0.000	0.000
97	A	135	GLY	0	0.011	0.001	25.579	-0.147	-0.147	0.000	0.000	0.000	0.000
98	A	136	GLY	0	0.061	0.024	28.184	0.138	0.138	0.000	0.000	0.000	0.000
99	A	137	TRP	0	-0.029	-0.003	29.203	0.209	0.209	0.000	0.000	0.000	0.000
100	A	138	THR	0	-0.038	-0.012	32.620	0.346	0.346	0.000	0.000	0.000	0.000
101	A	139	TYR	0	-0.010	-0.013	30.555	0.253	0.253	0.000	0.000	0.000	0.000
102	A	140	SER	0	0.024	0.003	30.846	-0.112	-0.112	0.000	0.000	0.000	0.000
103	A	141	PRO	0	-0.008	-0.004	32.495	-0.019	-0.019	0.000	0.000	0.000	0.000
104	A	142	ASN	0	-0.024	-0.014	33.949	0.374	0.374	0.000	0.000	0.000	0.000
105	A	143	PHE	0	-0.015	0.001	27.220	-0.026	-0.026	0.000	0.000	0.000	0.000
106	A	144	ALA	0	-0.001	0.015	32.523	-0.028	-0.028	0.000	0.000	0.000	0.000
107	A	145	PRO	0	-0.002	0.011	35.199	0.019	0.019	0.000	0.000	0.000	0.000
108	A	146	ALA	0	0.034	0.036	32.555	-0.024	-0.024	0.000	0.000	0.000	0.000
109	A	147	ALA	0	-0.016	-0.015	30.947	-0.136	-0.136	0.000	0.000	0.000	0.000
110	A	148	SER	0	-0.031	-0.011	32.357	0.001	0.001	0.000	0.000	0.000	0.000
111	A	149	THR	0	-0.003	-0.002	35.225	0.112	0.112	0.000	0.000	0.000	0.000
112	A	150	ASP	-1	-0.837	-0.905	32.777	-10.008	-10.008	0.000	0.000	0.000	0.000
113	A	151	ALA	0	0.009	-0.001	32.463	-0.284	-0.284	0.000	0.000	0.000	0.000
114	A	152	GLY	0	0.033	0.031	33.191	-0.184	-0.184	0.000	0.000	0.000	0.000
115	A	153	ARG	1	0.924	0.953	29.031	9.668	9.668	0.000	0.000	0.000	0.000
116	A	154	LYS	1	0.850	0.906	28.444	9.739	9.739	0.000	0.000	0.000	0.000
117	A	155	ASN	0	-0.068	-0.038	28.775	-0.450	-0.450	0.000	0.000	0.000	0.000
118	A	156	PHE	0	0.052	0.052	24.652	-0.203	-0.203	0.000	0.000	0.000	0.000
119	A	157	ALA	0	-0.013	0.000	24.589	-0.365	-0.365	0.000	0.000	0.000	0.000
120	A	158	LYS	1	0.950	0.972	24.650	9.848	9.848	0.000	0.000	0.000	0.000
121	A	159	THR	0	-0.038	-0.037	26.374	-0.173	-0.173	0.000	0.000	0.000	0.000
122	A	160	ALA	0	0.065	0.027	23.453	-0.121	-0.121	0.000	0.000	0.000	0.000
123	A	161	VAL	0	0.007	0.005	20.603	-0.530	-0.530	0.000	0.000	0.000	0.000
124	A	162	LYS	1	0.814	0.911	22.421	11.141	11.141	0.000	0.000	0.000	0.000
125	A	163	LEU	0	0.016	-0.007	24.543	0.002	0.002	0.000	0.000	0.000	0.000
126	A	164	LEU	0	-0.040	-0.004	16.505	-0.081	-0.081	0.000	0.000	0.000	0.000
127	A	165	GLN	0	-0.034	-0.033	20.153	-0.476	-0.476	0.000	0.000	0.000	0.000
128	A	166	ASP	-1	-0.800	-0.875	21.500	-11.655	-11.655	0.000	0.000	0.000	0.000
129	A	167	LEU	0	0.003	-0.006	22.932	0.137	0.137	0.000	0.000	0.000	0.000
130	A	168	GLY	0	0.049	0.037	18.965	-0.125	-0.125	0.000	0.000	0.000	0.000
131	A	169	PHE	0	-0.024	-0.001	17.473	-0.757	-0.757	0.000	0.000	0.000	0.000
132	A	170	ASP	-1	-0.753	-0.871	12.009	-24.231	-24.231	0.000	0.000	0.000	0.000
133	A	171	GLY	0	0.038	0.003	13.324	-1.539	-1.539	0.000	0.000	0.000	0.000
134	A	172	LEU	0	-0.034	-0.011	15.706	1.079	1.079	0.000	0.000	0.000	0.000
135	A	173	ASP	-1	-0.718	-0.815	18.016	-16.153	-16.153	0.000	0.000	0.000	0.000
136	A	174	ILE	0	-0.009	-0.016	19.882	0.838	0.838	0.000	0.000	0.000	0.000
137	A	175	ASP	0	-0.056	-0.065	23.093	-0.123	-0.123	0.000	0.000	0.000	0.000
138	A	176	TRP	0	0.088	0.033	25.324	0.390	0.390	0.000	0.000	0.000	0.000
139	A	177	GLU	-1	-0.833	-0.907	28.334	-10.835	-10.835	0.000	0.000	0.000	0.000
140	A	178	TYR	0	-0.001	-0.035	29.510	0.212	0.212	0.000	0.000	0.000	0.000
141	A	179	PRO	0	-0.026	0.008	29.380	0.272	0.272	0.000	0.000	0.000	0.000
142	A	180	GLU	-1	-0.883	-0.932	32.537	-8.358	-8.358	0.000	0.000	0.000	0.000
143	A	181	ASN	0	-0.062	-0.045	35.594	0.136	0.136	0.000	0.000	0.000	0.000
144	A	182	ASP	-1	-0.815	-0.902	34.857	-9.342	-9.342	0.000	0.000	0.000	0.000
145	A	183	GLN	0	-0.031	-0.011	34.397	-0.074	-0.074	0.000	0.000	0.000	0.000
146	A	184	GLN	0	-0.006	-0.025	33.560	-0.425	-0.425	0.000	0.000	0.000	0.000
147	A	185	ALA	0	0.008	0.019	30.593	-0.363	-0.363	0.000	0.000	0.000	0.000
148	A	186	ASN	0	0.018	0.003	29.714	-0.474	-0.474	0.000	0.000	0.000	0.000
149	A	187	ASP	-1	-0.854	-0.930	30.170	-9.665	-9.665	0.000	0.000	0.000	0.000
150	A	188	PHE	0	0.009	-0.004	24.819	-0.309	-0.309	0.000	0.000	0.000	0.000
151	A	189	VAL	0	0.027	0.016	25.544	-0.566	-0.566	0.000	0.000	0.000	0.000
152	A	190	LEU	0	-0.041	-0.021	25.478	-0.464	-0.464	0.000	0.000	0.000	0.000
153	A	191	LEU	0	-0.022	-0.008	26.036	-0.192	-0.192	0.000	0.000	0.000	0.000
154	A	192	LEU	0	-0.004	0.000	21.150	-0.392	-0.392	0.000	0.000	0.000	0.000
155	A	193	LYS	1	0.995	1.002	21.749	11.697	11.697	0.000	0.000	0.000	0.000
156	A	194	GLU	-1	-0.956	-0.971	22.705	-12.059	-12.059	0.000	0.000	0.000	0.000
157	A	195	VAL	0	-0.002	-0.015	20.382	-0.171	-0.171	0.000	0.000	0.000	0.000
158	A	196	ARG	1	0.798	0.886	13.936	20.609	20.609	0.000	0.000	0.000	0.000
159	A	197	THR	0	-0.025	-0.030	18.873	-0.425	-0.425	0.000	0.000	0.000	0.000
160	A	198	ALA	0	-0.029	-0.017	21.231	-0.058	-0.058	0.000	0.000	0.000	0.000
161	A	199	LEU	0	0.001	0.002	16.606	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	200	ASP	-1	-0.794	-0.872	15.437	-20.387	-20.387	0.000	0.000	0.000	0.000
163	A	201	SER	0	-0.073	-0.029	17.508	-0.022	-0.022	0.000	0.000	0.000	0.000
164	A	202	TYR	0	0.013	-0.003	17.245	0.533	0.533	0.000	0.000	0.000	0.000
165	A	203	SER	0	0.017	-0.025	13.314	0.314	0.314	0.000	0.000	0.000	0.000
166	A	204	ALA	0	-0.028	-0.016	16.398	-0.287	-0.287	0.000	0.000	0.000	0.000
167	A	205	ALA	0	-0.069	-0.027	17.976	0.345	0.345	0.000	0.000	0.000	0.000
168	A	206	ASN	0	-0.072	-0.044	18.937	0.926	0.926	0.000	0.000	0.000	0.000
169	A	207	ALA	0	0.030	0.020	14.064	0.090	0.090	0.000	0.000	0.000	0.000
170	A	208	GLY	0	-0.014	0.003	13.372	-1.596	-1.596	0.000	0.000	0.000	0.000
171	A	209	GLY	0	-0.026	-0.010	13.041	-0.741	-0.741	0.000	0.000	0.000	0.000
172	A	210	GLN	0	-0.037	-0.004	8.312	-4.174	-4.174	0.000	0.000	0.000	0.000
173	A	211	HIS	0	-0.067	-0.035	8.344	2.253	2.253	0.000	0.000	0.000	0.000
174	A	212	PHE	0	-0.001	0.002	10.032	-1.333	-1.333	0.000	0.000	0.000	0.000
175	A	213	LEU	0	-0.014	-0.010	9.346	0.419	0.419	0.000	0.000	0.000	0.000
176	A	214	LEU	0	-0.030	-0.007	13.183	1.600	1.600	0.000	0.000	0.000	0.000
177	A	215	THR	0	-0.054	-0.041	14.801	-0.641	-0.641	0.000	0.000	0.000	0.000
178	A	216	VAL	0	0.031	0.020	17.375	0.900	0.900	0.000	0.000	0.000	0.000
179	A	217	ALA	0	0.022	0.034	20.733	-0.379	-0.379	0.000	0.000	0.000	0.000
180	A	218	SER	0	-0.014	-0.017	21.888	0.314	0.314	0.000	0.000	0.000	0.000
181	A	219	PRO	0	0.008	0.011	24.336	0.129	0.129	0.000	0.000	0.000	0.000
182	A	220	ALA	0	0.080	0.048	27.309	-0.230	-0.230	0.000	0.000	0.000	0.000
183	A	221	GLY	0	0.022	0.010	28.903	0.264	0.264	0.000	0.000	0.000	0.000
184	A	222	PRO	0	0.032	-0.006	32.288	-0.055	-0.055	0.000	0.000	0.000	0.000
185	A	223	ASP	-1	-0.878	-0.947	33.168	-8.667	-8.667	0.000	0.000	0.000	0.000
186	A	224	LYS	1	0.922	0.967	31.636	9.078	9.078	0.000	0.000	0.000	0.000
187	A	225	ILE	0	-0.006	0.010	27.825	-0.147	-0.147	0.000	0.000	0.000	0.000
188	A	226	LYS	1	0.858	0.924	30.188	8.704	8.704	0.000	0.000	0.000	0.000
189	A	227	VAL	0	-0.016	0.018	32.692	0.136	0.136	0.000	0.000	0.000	0.000
190	A	228	LEU	0	-0.032	-0.011	26.295	-0.115	-0.115	0.000	0.000	0.000	0.000
191	A	229	HIS	0	0.022	-0.004	28.444	-0.252	-0.252	0.000	0.000	0.000	0.000
192	A	230	LEU	0	-0.012	-0.017	24.801	-0.460	-0.460	0.000	0.000	0.000	0.000
193	A	231	LYS	1	0.873	0.943	19.985	14.600	14.600	0.000	0.000	0.000	0.000
194	A	232	ASP	-1	-0.877	-0.940	22.636	-12.382	-12.382	0.000	0.000	0.000	0.000
195	A	233	MET	0	-0.020	-0.010	22.874	-0.254	-0.254	0.000	0.000	0.000	0.000
196	A	234	ASP	-1	-0.787	-0.897	18.326	-18.072	-18.072	0.000	0.000	0.000	0.000
197	A	235	GLN	0	-0.075	-0.035	17.890	-0.767	-0.767	0.000	0.000	0.000	0.000
198	A	236	GLN	0	-0.022	-0.014	17.937	-0.920	-0.920	0.000	0.000	0.000	0.000
199	A	237	LEU	0	0.003	0.022	17.103	-0.350	-0.350	0.000	0.000	0.000	0.000
200	A	238	ASP	-1	-0.796	-0.880	11.654	-25.919	-25.919	0.000	0.000	0.000	0.000
201	A	239	PHE	0	-0.064	-0.058	11.308	-0.886	-0.886	0.000	0.000	0.000	0.000
202	A	240	TRP	0	-0.004	-0.008	15.036	1.068	1.068	0.000	0.000	0.000	0.000
203	A	241	ASN	0	0.019	-0.003	17.234	-0.878	-0.878	0.000	0.000	0.000	0.000
204	A	242	LEU	0	-0.014	-0.001	19.695	0.822	0.822	0.000	0.000	0.000	0.000
205	A	243	MET	0	0.003	0.005	22.683	-0.035	-0.035	0.000	0.000	0.000	0.000
206	A	244	ALA	0	-0.046	-0.023	25.222	0.510	0.510	0.000	0.000	0.000	0.000
207	A	245	TYR	0	0.027	-0.006	24.655	-0.148	-0.148	0.000	0.000	0.000	0.000
208	A	246	ASP	-1	-0.782	-0.846	29.570	-9.794	-9.794	0.000	0.000	0.000	0.000
209	A	247	TYR	0	-0.078	-0.050	29.195	0.179	0.179	0.000	0.000	0.000	0.000
210	A	248	ALA	0	0.001	-0.004	34.561	0.266	0.266	0.000	0.000	0.000	0.000
211	A	249	GLY	0	0.028	0.001	37.283	-0.187	-0.187	0.000	0.000	0.000	0.000
212	A	250	SER	0	0.023	0.005	39.784	0.083	0.083	0.000	0.000	0.000	0.000
213	A	251	PHE	0	-0.007	0.015	36.542	0.247	0.247	0.000	0.000	0.000	0.000
214	A	252	SER	0	-0.018	0.003	40.582	-0.063	-0.063	0.000	0.000	0.000	0.000
215	A	253	SER	0	0.008	-0.004	42.824	0.079	0.079	0.000	0.000	0.000	0.000
216	A	254	LEU	0	-0.039	-0.018	44.750	0.192	0.192	0.000	0.000	0.000	0.000
217	A	255	SER	0	0.004	0.002	43.270	-0.173	-0.173	0.000	0.000	0.000	0.000
218	A	256	GLY	0	0.008	-0.009	40.258	0.067	0.067	0.000	0.000	0.000	0.000
219	A	257	HIS	0	-0.039	-0.023	35.679	-0.144	-0.144	0.000	0.000	0.000	0.000
220	A	258	GLN	0	-0.032	-0.022	32.200	-0.166	-0.166	0.000	0.000	0.000	0.000
221	A	259	ALA	0	0.055	0.037	29.396	-0.213	-0.213	0.000	0.000	0.000	0.000
222	A	260	ASN	0	-0.069	-0.037	30.270	-0.235	-0.235	0.000	0.000	0.000	0.000
223	A	261	VAL	0	0.045	0.016	27.692	-0.084	-0.084	0.000	0.000	0.000	0.000
224	A	262	TYR	0	0.012	0.002	29.281	-0.112	-0.112	0.000	0.000	0.000	0.000
225	A	263	ASN	0	-0.007	-0.006	33.315	0.118	0.118	0.000	0.000	0.000	0.000
226	A	264	ASP	-1	-0.767	-0.871	36.799	-7.843	-7.843	0.000	0.000	0.000	0.000
227	A	265	THR	0	-0.024	-0.031	39.581	0.134	0.134	0.000	0.000	0.000	0.000
228	A	266	SER	0	-0.081	-0.045	42.328	0.237	0.237	0.000	0.000	0.000	0.000
229	A	267	ASN	0	-0.025	-0.038	43.112	0.255	0.255	0.000	0.000	0.000	0.000
230	A	268	PRO	0	0.064	0.054	41.570	-0.139	-0.139	0.000	0.000	0.000	0.000
231	A	269	LEU	0	-0.021	-0.011	41.830	-0.101	-0.101	0.000	0.000	0.000	0.000
232	A	270	SER	0	-0.036	-0.032	41.158	-0.081	-0.081	0.000	0.000	0.000	0.000
233	A	271	THR	0	-0.046	-0.009	37.040	-0.169	-0.169	0.000	0.000	0.000	0.000
234	A	272	PRO	0	0.009	0.022	37.873	-0.024	-0.024	0.000	0.000	0.000	0.000
235	A	273	PHE	0	0.000	0.002	33.541	-0.070	-0.070	0.000	0.000	0.000	0.000
236	A	274	ASN	0	0.005	0.003	32.641	-0.122	-0.122	0.000	0.000	0.000	0.000
237	A	275	THR	0	0.069	0.044	25.957	0.068	0.068	0.000	0.000	0.000	0.000
238	A	276	GLN	0	-0.004	0.020	27.592	-0.473	-0.473	0.000	0.000	0.000	0.000
239	A	277	THR	0	0.024	0.000	29.054	-0.048	-0.048	0.000	0.000	0.000	0.000
240	A	278	ALA	0	0.012	0.017	27.613	-0.019	-0.019	0.000	0.000	0.000	0.000
241	A	279	LEU	0	0.040	0.009	22.528	-0.318	-0.318	0.000	0.000	0.000	0.000
242	A	280	ASP	-1	-0.869	-0.907	25.703	-11.268	-11.268	0.000	0.000	0.000	0.000
243	A	281	LEU	0	-0.029	-0.011	28.187	-0.027	-0.027	0.000	0.000	0.000	0.000
244	A	282	TYR	0	-0.006	-0.028	23.200	-0.176	-0.176	0.000	0.000	0.000	0.000
245	A	283	ARG	1	0.848	0.914	22.537	12.414	12.414	0.000	0.000	0.000	0.000
246	A	284	ALA	0	-0.029	-0.014	24.593	-0.086	-0.086	0.000	0.000	0.000	0.000
247	A	285	GLY	0	-0.002	0.005	26.761	0.216	0.216	0.000	0.000	0.000	0.000
248	A	286	GLY	0	-0.024	-0.008	23.826	-0.118	-0.118	0.000	0.000	0.000	0.000
249	A	287	VAL	0	-0.005	0.004	19.495	-0.675	-0.675	0.000	0.000	0.000	0.000
250	A	288	PRO	0	-0.028	-0.009	16.385	0.439	0.439	0.000	0.000	0.000	0.000
251	A	289	ALA	0	0.067	0.016	17.764	-0.499	-0.499	0.000	0.000	0.000	0.000
252	A	290	ASN	0	0.025	0.013	13.098	0.267	0.267	0.000	0.000	0.000	0.000
253	A	291	LYS	1	0.837	0.918	13.275	18.101	18.101	0.000	0.000	0.000	0.000
254	A	292	ILE	0	-0.013	0.001	15.054	0.471	0.471	0.000	0.000	0.000	0.000
255	A	293	VAL	0	-0.029	-0.006	14.855	-0.308	-0.308	0.000	0.000	0.000	0.000
256	A	294	LEU	0	0.001	-0.009	17.593	0.912	0.912	0.000	0.000	0.000	0.000
257	A	295	GLY	0	0.025	0.007	20.853	-0.275	-0.275	0.000	0.000	0.000	0.000
258	A	296	MET	0	-0.056	-0.038	21.596	0.672	0.672	0.000	0.000	0.000	0.000
259	A	297	PRO	0	-0.019	0.008	25.161	-0.231	-0.231	0.000	0.000	0.000	0.000
260	A	298	LEU	0	-0.029	-0.010	24.051	0.065	0.065	0.000	0.000	0.000	0.000
261	A	299	TYR	0	-0.011	-0.028	28.292	0.178	0.178	0.000	0.000	0.000	0.000
262	A	300	GLY	0	-0.035	-0.024	31.994	-0.112	-0.112	0.000	0.000	0.000	0.000
263	A	301	ARG	1	0.831	0.908	33.651	9.303	9.303	0.000	0.000	0.000	0.000
264	A	302	SER	0	-0.027	-0.024	37.197	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	303	PHE	0	-0.005	-0.007	39.886	0.066	0.066	0.000	0.000	0.000	0.000
266	A	304	ALA	0	0.002	0.009	44.318	0.014	0.014	0.000	0.000	0.000	0.000
267	A	305	ASN	0	-0.045	-0.031	47.841	0.124	0.124	0.000	0.000	0.000	0.000
268	A	306	THR	0	0.021	-0.002	45.818	0.026	0.026	0.000	0.000	0.000	0.000
269	A	307	ASP	-1	-0.878	-0.922	49.321	-6.131	-6.131	0.000	0.000	0.000	0.000
270	A	308	GLY	0	0.012	0.009	46.019	0.006	0.006	0.000	0.000	0.000	0.000
271	A	309	PRO	0	0.006	0.007	41.598	0.019	0.019	0.000	0.000	0.000	0.000
272	A	310	GLY	0	0.015	0.025	43.711	0.099	0.099	0.000	0.000	0.000	0.000
273	A	311	LYS	1	0.869	0.947	45.084	6.626	6.626	0.000	0.000	0.000	0.000
274	A	312	PRO	0	0.059	0.018	47.514	-0.103	-0.103	0.000	0.000	0.000	0.000
275	A	313	TYR	0	-0.049	-0.010	44.941	-0.037	-0.037	0.000	0.000	0.000	0.000
276	A	314	ASN	0	-0.023	-0.008	49.330	0.028	0.028	0.000	0.000	0.000	0.000
277	A	315	GLY	0	0.064	0.041	48.086	0.028	0.028	0.000	0.000	0.000	0.000
278	A	316	VAL	0	0.039	0.015	42.501	0.002	0.002	0.000	0.000	0.000	0.000
279	A	317	GLY	0	0.000	0.020	43.729	-0.119	-0.119	0.000	0.000	0.000	0.000
280	A	318	GLN	0	0.003	-0.008	44.509	0.036	0.036	0.000	0.000	0.000	0.000
281	A	319	GLY	0	0.055	0.015	40.279	-0.082	-0.082	0.000	0.000	0.000	0.000
282	A	320	SER	0	-0.067	-0.025	36.677	0.120	0.120	0.000	0.000	0.000	0.000
283	A	321	TRP	0	-0.035	-0.042	34.407	0.126	0.126	0.000	0.000	0.000	0.000
284	A	322	GLU	-1	-0.923	-0.954	35.555	-8.838	-8.838	0.000	0.000	0.000	0.000
285	A	323	ASN	0	-0.022	-0.022	39.784	-0.061	-0.061	0.000	0.000	0.000	0.000
286	A	324	GLY	0	0.000	-0.004	40.831	-0.055	-0.055	0.000	0.000	0.000	0.000
287	A	325	VAL	0	-0.009	0.007	34.486	-0.160	-0.160	0.000	0.000	0.000	0.000
288	A	326	TRP	0	0.001	0.004	36.544	0.159	0.159	0.000	0.000	0.000	0.000
289	A	327	ASP	-1	-0.767	-0.887	32.923	-9.750	-9.750	0.000	0.000	0.000	0.000
290	A	328	TYR	0	0.024	0.003	29.306	0.389	0.389	0.000	0.000	0.000	0.000
291	A	329	LYS	1	0.845	0.914	31.352	10.135	10.135	0.000	0.000	0.000	0.000
292	A	330	ALA	0	-0.062	-0.029	33.234	0.192	0.192	0.000	0.000	0.000	0.000
293	A	331	LEU	0	-0.044	0.005	34.623	0.289	0.289	0.000	0.000	0.000	0.000
294	A	332	PRO	0	0.028	0.010	35.822	-0.205	-0.205	0.000	0.000	0.000	0.000
295	A	333	GLN	0	0.009	0.007	38.865	0.178	0.178	0.000	0.000	0.000	0.000
296	A	334	ALA	0	0.003	-0.008	41.916	0.065	0.065	0.000	0.000	0.000	0.000
297	A	335	GLY	0	0.010	0.013	44.792	0.099	0.099	0.000	0.000	0.000	0.000
298	A	336	ALA	0	-0.031	-0.006	42.908	0.069	0.069	0.000	0.000	0.000	0.000
299	A	337	THR	0	-0.031	-0.020	43.253	-0.048	-0.048	0.000	0.000	0.000	0.000
300	A	338	GLU	-1	-0.804	-0.874	36.310	-8.878	-8.878	0.000	0.000	0.000	0.000
301	A	339	HIS	1	0.834	0.923	39.521	7.661	7.661	0.000	0.000	0.000	0.000
302	A	340	VAL	0	0.040	0.018	34.476	-0.161	-0.161	0.000	0.000	0.000	0.000
303	A	341	LEU	0	0.011	0.008	36.603	0.227	0.227	0.000	0.000	0.000	0.000
304	A	342	PRO	0	0.010	-0.006	34.228	-0.247	-0.247	0.000	0.000	0.000	0.000
305	A	343	ASP	-1	-0.880	-0.931	33.705	-8.760	-8.760	0.000	0.000	0.000	0.000
306	A	344	ILE	0	-0.051	-0.021	34.080	-0.144	-0.144	0.000	0.000	0.000	0.000
307	A	345	MET	0	-0.042	-0.023	28.151	-0.389	-0.389	0.000	0.000	0.000	0.000
308	A	346	ALA	0	0.053	0.033	31.207	-0.267	-0.267	0.000	0.000	0.000	0.000
309	A	347	SER	0	-0.016	-0.036	33.748	0.105	0.105	0.000	0.000	0.000	0.000
310	A	348	TYR	0	0.015	-0.004	35.698	0.046	0.046	0.000	0.000	0.000	0.000
311	A	349	SER	0	0.008	0.020	38.395	0.060	0.060	0.000	0.000	0.000	0.000
312	A	350	TYR	0	-0.073	-0.076	40.698	0.041	0.041	0.000	0.000	0.000	0.000
313	A	351	ASP	-1	-0.753	-0.844	44.425	-6.553	-6.553	0.000	0.000	0.000	0.000
314	A	352	ALA	0	-0.002	-0.008	47.477	0.050	0.050	0.000	0.000	0.000	0.000
315	A	353	THR	0	-0.113	-0.076	50.775	0.159	0.159	0.000	0.000	0.000	0.000
316	A	354	ASN	0	-0.006	-0.014	48.661	0.065	0.065	0.000	0.000	0.000	0.000
317	A	355	LYS	1	0.846	0.924	49.896	6.015	6.015	0.000	0.000	0.000	0.000
318	A	356	PHE	0	0.012	0.017	43.350	-0.051	-0.051	0.000	0.000	0.000	0.000
319	A	357	LEU	0	-0.026	-0.011	41.046	-0.038	-0.038	0.000	0.000	0.000	0.000
320	A	358	ILE	0	0.002	0.004	37.640	-0.040	-0.040	0.000	0.000	0.000	0.000
321	A	359	SER	0	0.010	0.017	36.048	-0.131	-0.131	0.000	0.000	0.000	0.000
322	A	360	TYR	0	0.031	-0.041	32.793	0.000	0.000	0.000	0.000	0.000	0.000
323	A	361	ASP	-1	-0.764	-0.842	28.133	-10.876	-10.876	0.000	0.000	0.000	0.000
324	A	362	ASN	0	0.018	-0.003	30.749	-0.275	-0.275	0.000	0.000	0.000	0.000
325	A	363	PRO	0	0.091	0.025	28.325	-0.295	-0.295	0.000	0.000	0.000	0.000
326	A	364	GLN	0	0.010	0.011	28.372	-0.513	-0.513	0.000	0.000	0.000	0.000
327	A	365	VAL	0	0.009	0.007	29.236	-0.224	-0.224	0.000	0.000	0.000	0.000
328	A	366	ALA	0	0.032	0.029	25.143	-0.349	-0.349	0.000	0.000	0.000	0.000
329	A	367	ASN	0	-0.024	-0.011	24.701	-0.917	-0.917	0.000	0.000	0.000	0.000
330	A	368	LEU	0	-0.044	-0.015	25.459	-0.328	-0.328	0.000	0.000	0.000	0.000
331	A	369	LYS	1	0.857	0.895	24.593	10.997	10.997	0.000	0.000	0.000	0.000
332	A	370	SER	0	0.005	-0.007	21.279	-0.749	-0.749	0.000	0.000	0.000	0.000
333	A	371	GLY	0	0.005	-0.002	21.627	-0.569	-0.569	0.000	0.000	0.000	0.000
334	A	372	TYR	0	-0.030	-0.041	23.640	-0.340	-0.340	0.000	0.000	0.000	0.000
335	A	373	ILE	0	0.009	0.006	17.767	-0.225	-0.225	0.000	0.000	0.000	0.000
336	A	374	LYS	1	0.799	0.886	17.138	17.010	17.010	0.000	0.000	0.000	0.000
337	A	375	SER	0	-0.060	-0.011	20.080	-0.195	-0.195	0.000	0.000	0.000	0.000
338	A	376	LEU	0	-0.040	-0.027	22.320	0.096	0.096	0.000	0.000	0.000	0.000
339	A	377	GLY	0	-0.007	0.009	18.061	-0.180	-0.180	0.000	0.000	0.000	0.000
340	A	378	LEU	0	-0.030	-0.012	17.079	-0.727	-0.727	0.000	0.000	0.000	0.000
341	A	379	GLY	0	0.037	0.014	13.823	-0.878	-0.878	0.000	0.000	0.000	0.000
342	A	380	GLY	0	-0.047	-0.026	13.532	-1.512	-1.512	0.000	0.000	0.000	0.000
343	A	381	ALA	0	-0.023	-0.002	15.471	1.113	1.113	0.000	0.000	0.000	0.000
344	A	382	MET	0	-0.009	0.017	16.910	-0.804	-0.804	0.000	0.000	0.000	0.000
345	A	383	TRP	0	0.047	0.016	18.063	0.493	0.493	0.000	0.000	0.000	0.000
346	A	384	TRP	0	0.055	0.040	22.449	-0.437	-0.437	0.000	0.000	0.000	0.000
347	A	385	ASP	-1	-0.782	-0.876	25.231	-10.817	-10.817	0.000	0.000	0.000	0.000
348	A	386	SER	0	-0.003	-0.039	22.872	0.240	0.240	0.000	0.000	0.000	0.000
349	A	387	SER	0	-0.099	-0.053	24.882	0.196	0.196	0.000	0.000	0.000	0.000
350	A	388	SER	0	-0.010	-0.022	28.354	0.278	0.278	0.000	0.000	0.000	0.000
351	A	389	ASP	-1	-0.697	-0.820	24.907	-11.938	-11.938	0.000	0.000	0.000	0.000
352	A	390	LYS	1	0.789	0.916	28.031	9.674	9.674	0.000	0.000	0.000	0.000
353	A	391	THR	0	0.022	0.002	27.239	-0.418	-0.418	0.000	0.000	0.000	0.000
354	A	392	GLY	0	0.000	-0.007	26.310	0.199	0.199	0.000	0.000	0.000	0.000
355	A	393	SER	0	-0.023	-0.039	25.678	-0.495	-0.495	0.000	0.000	0.000	0.000
356	A	394	ASP	-1	-0.868	-0.919	27.033	-9.955	-9.955	0.000	0.000	0.000	0.000
357	A	395	SER	0	-0.086	-0.039	23.865	-0.204	-0.204	0.000	0.000	0.000	0.000
358	A	396	LEU	0	0.043	0.007	24.909	-0.320	-0.320	0.000	0.000	0.000	0.000
359	A	397	ILE	0	0.026	0.015	19.247	-0.410	-0.410	0.000	0.000	0.000	0.000
360	A	398	THR	0	-0.033	-0.036	20.091	-0.900	-0.900	0.000	0.000	0.000	0.000
361	A	399	THR	0	-0.036	-0.016	20.930	-0.196	-0.196	0.000	0.000	0.000	0.000
362	A	400	VAL	0	-0.007	0.002	19.028	-0.204	-0.204	0.000	0.000	0.000	0.000
363	A	401	VAL	0	-0.022	-0.001	15.351	-0.680	-0.680	0.000	0.000	0.000	0.000
364	A	402	ASN	0	-0.027	-0.023	16.907	-1.302	-1.302	0.000	0.000	0.000	0.000
365	A	403	ALA	0	0.006	0.010	19.131	-0.240	-0.240	0.000	0.000	0.000	0.000
366	A	404	LEU	0	-0.041	-0.021	16.117	0.030	0.030	0.000	0.000	0.000	0.000
367	A	405	GLY	0	-0.013	-0.001	15.754	-0.633	-0.633	0.000	0.000	0.000	0.000
368	A	406	GLY	0	0.009	0.011	15.036	-0.430	-0.430	0.000	0.000	0.000	0.000
369	A	407	THR	0	0.016	-0.004	11.434	-0.813	-0.813	0.000	0.000	0.000	0.000
370	A	408	GLY	0	-0.023	-0.003	9.879	-2.437	-2.437	0.000	0.000	0.000	0.000
371	A	409	VAL	0	-0.046	-0.009	9.559	-1.785	-1.785	0.000	0.000	0.000	0.000
372	A	410	PHE	0	0.006	0.000	8.575	0.398	0.398	0.000	0.000	0.000	0.000
373	A	411	GLU	-1	-0.896	-0.935	5.516	-39.962	-39.962	0.000	0.000	0.000	0.000
377	A	415	ASN	0	-0.010	0.005	6.160	0.365	0.365	0.000	0.000	0.000	0.000
378	A	416	GLU	-1	-0.762	-0.876	9.761	-24.752	-24.752	0.000	0.000	0.000	0.000
379	A	417	LEU	0	-0.088	-0.062	12.128	1.126	1.126	0.000	0.000	0.000	0.000
380	A	418	ASP	-1	-0.888	-0.935	15.022	-14.930	-14.930	0.000	0.000	0.000	0.000
381	A	419	TYR	0	-0.026	-0.026	15.590	-0.788	-0.788	0.000	0.000	0.000	0.000
382	A	420	PRO	0	0.039	0.033	19.071	1.050	1.050	0.000	0.000	0.000	0.000
383	A	421	VAL	0	-0.036	-0.021	22.071	0.774	0.774	0.000	0.000	0.000	0.000
384	A	422	SER	0	0.000	0.006	22.946	0.584	0.584	0.000	0.000	0.000	0.000
385	A	423	GLN	0	-0.072	-0.060	24.693	0.676	0.676	0.000	0.000	0.000	0.000
386	A	424	TYR	0	-0.007	0.001	26.261	0.343	0.343	0.000	0.000	0.000	0.000
387	A	425	ASP	-1	-0.789	-0.870	26.660	-10.597	-10.597	0.000	0.000	0.000	0.000
388	A	426	ASN	0	0.016	0.000	27.495	-0.407	-0.407	0.000	0.000	0.000	0.000
389	A	427	LEU	0	-0.015	-0.002	20.865	-0.316	-0.316	0.000	0.000	0.000	0.000
390	A	428	ARG	1	0.832	0.907	22.493	10.824	10.824	0.000	0.000	0.000	0.000
391	A	429	ASN	0	-0.093	-0.044	23.345	-0.228	-0.228	0.000	0.000	0.000	0.000
392	A	430	GLY	0	0.054	0.034	20.853	0.051	0.051	0.000	0.000	0.000	0.000
393	A	431	MET	0	-0.059	-0.028	21.378	-0.122	-0.122	0.000	0.000	0.000	0.000
394	A	432	GLN	0	-0.058	-0.039	22.339	-0.322	-0.322	0.000	0.000	0.000	0.000
395	A	433	THR	-1	-0.954	-0.965	24.889	-11.421	-11.421	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:39:ALA)