FMO DATABASE

FMODB ID: 14M8Z

Calculation Name: 3HXL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HXL

Chain ID: A

ChEMBL ID:

UniProt ID: Q24QE6

Base Structure: X-ray

Registration Date: 2023-06-19

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	425
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6637594.582452
FMO2-HF: Nuclear repulsion	6478671.159227
FMO2-HF: Total energy	-158923.423225
FMO2-MP2: Total energy	-159395.246166

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:15:GLY)

Summations of interaction energy for fragment #1(A:15:GLY)

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.
0.991	2.171	-0.015	-0.534	-0.631	-0.001

Interaction energy analysis for fragmet #1(A:15:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : -0.008

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	17	TYR	0	-0.002	0.005	3.799	1.150	2.330	-0.015	-0.534	-0.631	-0.001
4	A	18	ILE	0	0.016	0.007	6.453	-0.061	-0.061	0.000	0.000	0.000	0.000
5	A	19	ASN	0	-0.065	-0.025	9.915	0.196	0.196	0.000	0.000	0.000	0.000
6	A	20	PHE	0	0.047	0.012	13.254	-0.052	-0.052	0.000	0.000	0.000	0.000
7	A	21	LYS	1	0.951	0.967	16.812	0.166	0.166	0.000	0.000	0.000	0.000
8	A	22	SER	0	0.004	0.007	20.159	-0.019	-0.019	0.000	0.000	0.000	0.000
9	A	23	GLU	-1	-0.933	-0.958	23.770	-0.140	-0.140	0.000	0.000	0.000	0.000
10	A	24	PRO	0	-0.037	-0.011	25.779	0.001	0.001	0.000	0.000	0.000	0.000
11	A	25	GLN	0	0.059	0.023	29.385	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	26	ALA	0	-0.017	-0.018	32.361	0.006	0.006	0.000	0.000	0.000	0.000
13	A	27	ALA	0	0.043	0.029	36.110	0.000	0.000	0.000	0.000	0.000	0.000
14	A	28	GLY	0	-0.006	0.012	38.944	0.002	0.002	0.000	0.000	0.000	0.000
15	A	29	THR	0	-0.050	-0.048	40.679	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	30	LEU	0	0.033	0.011	43.404	0.002	0.002	0.000	0.000	0.000	0.000
17	A	31	GLY	0	-0.013	0.004	47.176	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	32	GLU	-1	-0.977	-0.976	48.133	-0.032	-0.032	0.000	0.000	0.000	0.000
19	A	33	ARG	1	0.801	0.882	50.691	0.025	0.025	0.000	0.000	0.000	0.000
20	A	34	GLY	0	-0.001	0.003	54.084	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	35	ILE	0	0.040	0.027	53.027	0.001	0.001	0.000	0.000	0.000	0.000
22	A	36	VAL	0	0.015	0.009	57.492	0.000	0.000	0.000	0.000	0.000	0.000
23	A	37	SER	0	-0.003	0.025	60.967	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	38	MET	0	-0.014	-0.015	62.746	0.001	0.001	0.000	0.000	0.000	0.000
25	A	39	PRO	0	-0.042	0.007	66.426	0.000	0.000	0.000	0.000	0.000	0.000
26	A	40	LEU	0	0.029	-0.009	68.556	0.001	0.001	0.000	0.000	0.000	0.000
27	A	41	ILE	0	-0.007	0.008	71.181	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	42	LEU	0	0.005	0.004	69.151	0.001	0.001	0.000	0.000	0.000	0.000
29	A	43	SER	0	0.022	-0.019	73.694	0.000	0.000	0.000	0.000	0.000	0.000
30	A	44	TRP	0	0.010	-0.011	69.903	0.000	0.000	0.000	0.000	0.000	0.000
31	A	45	GLY	0	0.052	0.040	68.267	0.000	0.000	0.000	0.000	0.000	0.000
32	A	46	GLU	-1	-0.962	-0.978	62.584	-0.033	-0.033	0.000	0.000	0.000	0.000
33	A	47	PRO	0	-0.037	-0.020	66.646	0.000	0.000	0.000	0.000	0.000	0.000
34	A	48	GLY	0	-0.009	-0.004	66.575	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	49	LYS	1	0.928	0.961	60.096	0.034	0.034	0.000	0.000	0.000	0.000
36	A	50	MET	0	-0.042	0.004	59.296	0.001	0.001	0.000	0.000	0.000	0.000
37	A	51	ILE	0	-0.004	0.004	59.576	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	52	THR	0	-0.027	-0.007	55.275	0.000	0.000	0.000	0.000	0.000	0.000
39	A	53	ILE	0	-0.063	-0.037	58.590	0.000	0.000	0.000	0.000	0.000	0.000
40	A	54	GLU	-1	-0.803	-0.884	54.618	-0.033	-0.033	0.000	0.000	0.000	0.000
41	A	55	ALA	0	0.004	-0.005	57.847	0.001	0.001	0.000	0.000	0.000	0.000
42	A	56	GLY	0	-0.056	-0.030	58.724	0.000	0.000	0.000	0.000	0.000	0.000
43	A	57	ASP	-1	-0.864	-0.923	57.821	-0.028	-0.028	0.000	0.000	0.000	0.000
44	A	58	ASP	-1	-0.882	-0.943	60.518	-0.021	-0.021	0.000	0.000	0.000	0.000
45	A	59	VAL	0	-0.029	-0.030	62.726	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	60	PHE	0	-0.003	0.013	65.063	0.000	0.000	0.000	0.000	0.000	0.000
47	A	61	PRO	0	-0.016	-0.012	63.185	0.000	0.000	0.000	0.000	0.000	0.000
48	A	62	LYS	1	0.895	0.951	58.157	0.031	0.031	0.000	0.000	0.000	0.000
49	A	63	LEU	0	-0.007	-0.027	64.916	0.000	0.000	0.000	0.000	0.000	0.000
50	A	64	GLY	0	-0.007	0.023	68.179	0.001	0.001	0.000	0.000	0.000	0.000
51	A	65	TYR	0	0.018	-0.005	70.108	0.001	0.001	0.000	0.000	0.000	0.000
52	A	66	SER	0	0.053	0.012	69.716	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	67	ILE	0	0.015	0.006	66.490	0.000	0.000	0.000	0.000	0.000	0.000
54	A	68	MET	0	-0.043	-0.032	69.477	0.000	0.000	0.000	0.000	0.000	0.000
55	A	69	ASP	-1	-0.810	-0.873	72.841	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	70	ALA	0	0.004	-0.015	74.390	0.000	0.000	0.000	0.000	0.000	0.000
57	A	71	GLN	0	0.013	0.000	75.140	0.000	0.000	0.000	0.000	0.000	0.000
58	A	72	LEU	0	-0.020	-0.002	69.047	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	73	ARG	1	0.925	0.976	70.970	0.015	0.015	0.000	0.000	0.000	0.000
60	A	74	LEU	0	0.012	-0.015	71.137	0.000	0.000	0.000	0.000	0.000	0.000
61	A	75	ILE	0	0.021	0.015	65.779	0.000	0.000	0.000	0.000	0.000	0.000
62	A	76	ASN	0	0.004	0.001	66.788	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	77	GLU	-1	-0.783	-0.880	67.694	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	78	ALA	0	0.000	0.001	65.332	0.000	0.000	0.000	0.000	0.000	0.000
65	A	79	LEU	0	-0.017	-0.023	61.203	0.000	0.000	0.000	0.000	0.000	0.000
66	A	80	LYS	1	0.742	0.872	63.532	0.015	0.015	0.000	0.000	0.000	0.000
67	A	81	ARG	1	0.774	0.873	62.739	0.016	0.016	0.000	0.000	0.000	0.000
68	A	82	ALA	0	-0.040	-0.005	60.153	0.000	0.000	0.000	0.000	0.000	0.000
69	A	83	LYS	1	0.866	0.931	55.449	0.023	0.023	0.000	0.000	0.000	0.000
70	A	84	THR	0	0.033	0.002	55.373	0.000	0.000	0.000	0.000	0.000	0.000
71	A	85	LEU	0	-0.028	-0.007	57.894	0.001	0.001	0.000	0.000	0.000	0.000
72	A	86	LEU	0	-0.032	-0.010	56.633	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	87	LEU	0	0.033	0.005	60.673	0.001	0.001	0.000	0.000	0.000	0.000
74	A	88	TYR	0	0.032	0.018	63.548	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	89	ARG	1	0.796	0.907	65.743	0.024	0.024	0.000	0.000	0.000	0.000
76	A	90	LEU	0	-0.024	-0.024	68.897	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	91	ASN	0	-0.025	-0.015	71.183	0.000	0.000	0.000	0.000	0.000	0.000
78	A	92	ALA	0	0.042	0.001	72.253	0.000	0.000	0.000	0.000	0.000	0.000
79	A	93	GLY	0	-0.009	0.003	73.258	0.000	0.000	0.000	0.000	0.000	0.000
80	A	94	THR	0	-0.038	-0.020	76.636	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	95	LYS	1	0.928	0.961	71.392	0.026	0.026	0.000	0.000	0.000	0.000
82	A	96	ALA	0	0.032	0.044	77.569	0.000	0.000	0.000	0.000	0.000	0.000
83	A	97	ALA	0	0.000	-0.019	78.802	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	98	VAL	0	0.032	0.029	80.994	0.001	0.001	0.000	0.000	0.000	0.000
85	A	99	THR	0	0.008	0.005	82.294	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	100	VAL	0	-0.006	0.009	84.137	0.001	0.001	0.000	0.000	0.000	0.000
87	A	101	GLY	0	0.010	0.006	84.878	0.000	0.000	0.000	0.000	0.000	0.000
88	A	102	ASN	0	-0.065	-0.039	83.159	0.000	0.000	0.000	0.000	0.000	0.000
89	A	103	LEU	0	-0.001	0.010	77.904	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	104	THR	0	-0.026	-0.012	79.218	0.001	0.001	0.000	0.000	0.000	0.000
91	A	105	VAL	0	0.017	0.008	76.796	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	106	THR	0	-0.021	-0.020	75.763	0.001	0.001	0.000	0.000	0.000	0.000
93	A	107	ALA	0	0.034	0.023	74.853	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	108	LYS	1	0.936	0.974	64.651	0.027	0.027	0.000	0.000	0.000	0.000
95	A	109	TRP	0	-0.030	-0.021	65.460	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	110	GLY	0	0.013	0.004	72.037	0.001	0.001	0.000	0.000	0.000	0.000
97	A	111	GLY	0	0.047	0.001	74.448	0.000	0.000	0.000	0.000	0.000	0.000
98	A	112	ALA	0	-0.051	-0.031	77.012	0.000	0.000	0.000	0.000	0.000	0.000
99	A	113	ARG	1	0.790	0.900	74.243	0.019	0.019	0.000	0.000	0.000	0.000
100	A	114	GLY	0	0.016	-0.002	77.247	0.000	0.000	0.000	0.000	0.000	0.000
101	A	115	ASN	0	-0.064	-0.050	78.023	0.000	0.000	0.000	0.000	0.000	0.000
102	A	116	ASP	-1	-0.847	-0.889	78.772	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	117	ILE	0	-0.038	-0.012	75.609	0.000	0.000	0.000	0.000	0.000	0.000
104	A	118	THR	0	-0.053	-0.035	79.368	0.001	0.001	0.000	0.000	0.000	0.000
105	A	119	LEU	0	-0.019	0.010	79.189	0.000	0.000	0.000	0.000	0.000	0.000
106	A	120	VAL	0	0.002	0.002	80.720	0.001	0.001	0.000	0.000	0.000	0.000
107	A	121	ILE	0	-0.044	-0.011	80.975	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	122	GLN	0	0.015	0.004	82.526	0.000	0.000	0.000	0.000	0.000	0.000
109	A	123	GLU	-1	-0.922	-0.954	82.788	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	124	ASN	0	-0.067	-0.036	78.645	0.001	0.001	0.000	0.000	0.000	0.000
111	A	125	ILE	0	-0.027	-0.025	82.247	0.000	0.000	0.000	0.000	0.000	0.000
112	A	126	ASP	-1	-0.983	-0.985	79.938	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	127	ASP	-1	-0.867	-0.929	79.792	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	128	GLU	-1	-0.849	-0.919	82.064	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	129	THR	0	-0.182	-0.101	81.411	0.000	0.000	0.000	0.000	0.000	0.000
116	A	130	LYS	1	0.835	0.920	75.723	0.018	0.018	0.000	0.000	0.000	0.000
117	A	131	PHE	0	0.011	0.006	79.566	0.001	0.001	0.000	0.000	0.000	0.000
118	A	132	ASP	-1	-0.850	-0.917	78.220	-0.017	-0.017	0.000	0.000	0.000	0.000
119	A	133	VAL	0	-0.035	-0.031	76.691	0.000	0.000	0.000	0.000	0.000	0.000
120	A	134	SER	0	0.009	-0.006	76.336	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	135	THR	0	-0.046	-0.021	74.642	0.000	0.000	0.000	0.000	0.000	0.000
122	A	136	LEU	0	-0.027	-0.024	76.202	0.000	0.000	0.000	0.000	0.000	0.000
123	A	137	VAL	0	0.018	0.006	74.548	0.000	0.000	0.000	0.000	0.000	0.000
124	A	138	ASP	-1	-0.827	-0.900	77.744	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	139	GLY	0	-0.065	-0.034	80.424	0.000	0.000	0.000	0.000	0.000	0.000
126	A	140	ALA	0	-0.011	-0.001	76.785	0.000	0.000	0.000	0.000	0.000	0.000
127	A	141	GLU	-1	-0.864	-0.938	75.490	-0.017	-0.017	0.000	0.000	0.000	0.000
128	A	142	LEU	0	-0.050	-0.027	71.783	0.000	0.000	0.000	0.000	0.000	0.000
129	A	143	ASP	-1	-0.849	-0.932	70.486	-0.023	-0.023	0.000	0.000	0.000	0.000
130	A	144	LYS	1	0.945	0.982	72.347	0.018	0.018	0.000	0.000	0.000	0.000
131	A	145	GLN	0	-0.065	-0.037	71.004	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	146	THR	0	-0.015	-0.007	73.643	0.000	0.000	0.000	0.000	0.000	0.000
133	A	147	VAL	0	-0.057	-0.021	73.440	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	148	SER	0	0.015	-0.002	75.961	0.001	0.001	0.000	0.000	0.000	0.000
135	A	149	ASP	-1	-0.889	-0.956	76.510	-0.021	-0.021	0.000	0.000	0.000	0.000
136	A	150	ILE	0	0.014	-0.007	76.586	0.000	0.000	0.000	0.000	0.000	0.000
137	A	151	ALA	0	-0.051	-0.012	73.830	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	152	GLY	0	-0.044	-0.014	72.229	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	153	LEU	0	-0.030	-0.003	71.763	0.000	0.000	0.000	0.000	0.000	0.000
140	A	154	ALA	0	0.002	0.006	67.642	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	155	ALA	0	-0.046	-0.023	68.013	0.001	0.001	0.000	0.000	0.000	0.000
142	A	156	ASN	0	0.066	0.062	68.010	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	157	ASP	-1	-0.971	-0.993	65.381	-0.027	-0.027	0.000	0.000	0.000	0.000
144	A	158	TRP	0	-0.033	-0.026	68.048	0.000	0.000	0.000	0.000	0.000	0.000
145	A	159	VAL	0	-0.016	-0.022	71.671	0.000	0.000	0.000	0.000	0.000	0.000
146	A	160	ILE	0	-0.041	-0.019	69.091	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	161	PHE	0	0.035	0.018	72.672	0.001	0.001	0.000	0.000	0.000	0.000
148	A	162	SER	0	-0.041	-0.021	74.056	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	163	GLY	0	0.072	0.034	76.546	0.001	0.001	0.000	0.000	0.000	0.000
150	A	164	THR	0	-0.053	-0.039	77.650	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	165	GLY	0	0.030	0.020	79.674	0.001	0.001	0.000	0.000	0.000	0.000
152	A	166	ALA	0	0.028	0.005	80.705	0.000	0.000	0.000	0.000	0.000	0.000
153	A	167	LEU	0	0.032	0.018	78.762	0.000	0.000	0.000	0.000	0.000	0.000
154	A	168	THR	0	-0.058	-0.030	83.149	0.000	0.000	0.000	0.000	0.000	0.000
155	A	169	GLU	-1	-0.816	-0.899	85.272	-0.015	-0.015	0.000	0.000	0.000	0.000
156	A	170	THR	0	-0.075	-0.053	84.801	0.000	0.000	0.000	0.000	0.000	0.000
157	A	171	ALA	0	0.063	0.033	86.070	0.000	0.000	0.000	0.000	0.000	0.000
158	A	172	GLY	0	0.013	-0.002	85.605	0.000	0.000	0.000	0.000	0.000	0.000
159	A	173	ALA	0	-0.066	-0.016	84.618	0.000	0.000	0.000	0.000	0.000	0.000
160	A	174	PRO	0	0.021	-0.002	83.630	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	175	LEU	0	-0.040	-0.001	78.242	0.000	0.000	0.000	0.000	0.000	0.000
162	A	176	ILE	0	-0.013	-0.012	82.591	0.000	0.000	0.000	0.000	0.000	0.000
163	A	177	ASN	0	-0.035	-0.029	83.229	0.000	0.000	0.000	0.000	0.000	0.000
164	A	178	GLY	0	0.030	0.029	80.691	0.000	0.000	0.000	0.000	0.000	0.000
165	A	179	SER	0	-0.041	-0.029	79.952	0.001	0.001	0.000	0.000	0.000	0.000
166	A	180	ASP	-1	-0.737	-0.835	77.851	-0.020	-0.020	0.000	0.000	0.000	0.000
167	A	181	GLY	0	-0.029	-0.010	78.197	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	182	ALA	0	0.003	-0.001	80.572	0.000	0.000	0.000	0.000	0.000	0.000
169	A	183	VAL	0	0.013	0.011	74.654	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	184	THR	0	0.015	0.010	75.108	0.001	0.001	0.000	0.000	0.000	0.000
171	A	185	ASN	0	0.084	0.014	75.356	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	186	GLN	0	-0.004	-0.001	70.990	0.000	0.000	0.000	0.000	0.000	0.000
173	A	187	ALA	0	0.019	0.016	71.467	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	188	TYR	0	0.005	-0.018	69.911	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	189	ILE	0	-0.037	-0.005	68.609	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	190	ASP	-1	-0.882	-0.951	66.836	-0.029	-0.029	0.000	0.000	0.000	0.000
177	A	191	TYR	0	-0.026	-0.049	63.931	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	192	LEU	0	-0.026	-0.016	63.979	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	193	ALA	0	0.016	0.016	62.673	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	194	ALA	0	-0.017	-0.009	60.636	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	195	VAL	0	0.010	-0.008	59.292	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	196	GLU	-1	-0.883	-0.942	58.490	-0.036	-0.036	0.000	0.000	0.000	0.000
183	A	197	ILE	0	-0.038	-0.005	54.316	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	198	PHE	0	-0.019	-0.004	54.118	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	199	ASP	-1	-0.914	-0.938	50.462	-0.044	-0.044	0.000	0.000	0.000	0.000
186	A	200	PHE	0	-0.018	-0.040	53.911	0.001	0.001	0.000	0.000	0.000	0.000
187	A	201	ASN	0	-0.019	0.000	54.732	0.000	0.000	0.000	0.000	0.000	0.000
188	A	202	THR	0	-0.036	-0.039	58.231	0.000	0.000	0.000	0.000	0.000	0.000
189	A	203	ILE	0	0.035	0.028	61.952	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	204	ALA	0	0.012	0.009	64.692	0.001	0.001	0.000	0.000	0.000	0.000
191	A	205	LEU	0	-0.005	-0.006	68.085	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	206	PRO	0	-0.031	0.000	70.867	0.001	0.001	0.000	0.000	0.000	0.000
193	A	207	SER	0	-0.010	-0.022	73.836	0.000	0.000	0.000	0.000	0.000	0.000
194	A	208	THR	0	0.034	0.009	76.510	0.000	0.000	0.000	0.000	0.000	0.000
195	A	209	ASP	-1	-0.881	-0.947	77.606	-0.019	-0.019	0.000	0.000	0.000	0.000
196	A	210	ASP	-1	-0.837	-0.940	77.682	-0.017	-0.017	0.000	0.000	0.000	0.000
197	A	211	ALA	0	-0.037	-0.012	77.898	0.000	0.000	0.000	0.000	0.000	0.000
198	A	212	LEU	0	-0.040	-0.015	73.417	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	213	LYS	1	0.833	0.941	73.200	0.016	0.016	0.000	0.000	0.000	0.000
200	A	214	ALA	0	0.003	0.023	73.057	0.000	0.000	0.000	0.000	0.000	0.000
201	A	215	THR	0	-0.015	-0.007	70.390	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	216	PHE	0	0.037	-0.002	68.355	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	217	THR	0	-0.015	-0.012	68.153	0.000	0.000	0.000	0.000	0.000	0.000
204	A	218	ALA	0	-0.034	-0.019	68.459	0.000	0.000	0.000	0.000	0.000	0.000
205	A	219	PHE	0	-0.022	-0.012	62.028	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	220	ALA	0	0.027	0.005	64.019	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	221	LYS	1	0.933	0.962	63.377	0.021	0.021	0.000	0.000	0.000	0.000
208	A	222	ARG	1	0.887	0.977	61.434	0.032	0.032	0.000	0.000	0.000	0.000
209	A	223	LEU	0	0.020	0.003	59.198	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	224	ARG	1	0.738	0.862	58.781	0.025	0.025	0.000	0.000	0.000	0.000
211	A	225	ASP	-1	-0.900	-0.941	58.956	-0.027	-0.027	0.000	0.000	0.000	0.000
212	A	226	ASP	-1	-0.925	-0.944	60.135	-0.030	-0.030	0.000	0.000	0.000	0.000
213	A	227	GLU	-1	-0.947	-0.967	56.777	-0.038	-0.038	0.000	0.000	0.000	0.000
214	A	228	GLY	0	-0.067	-0.016	54.770	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	229	LYS	1	0.821	0.903	54.276	0.037	0.037	0.000	0.000	0.000	0.000
216	A	230	LYS	1	0.829	0.916	55.617	0.031	0.031	0.000	0.000	0.000	0.000
217	A	231	ILE	0	0.020	0.026	57.151	0.000	0.000	0.000	0.000	0.000	0.000
218	A	232	GLN	0	-0.048	-0.039	59.842	0.001	0.001	0.000	0.000	0.000	0.000
219	A	233	VAL	0	-0.011	0.010	63.420	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	234	VAL	0	-0.006	-0.005	66.492	0.001	0.001	0.000	0.000	0.000	0.000
221	A	235	LEU	0	-0.003	-0.011	69.098	0.000	0.000	0.000	0.000	0.000	0.000
222	A	236	GLU	-1	-0.783	-0.887	72.656	-0.015	-0.015	0.000	0.000	0.000	0.000
223	A	237	ASN	0	-0.112	-0.080	76.143	0.000	0.000	0.000	0.000	0.000	0.000
224	A	238	TYR	0	0.026	-0.004	74.560	0.000	0.000	0.000	0.000	0.000	0.000
225	A	239	PRO	0	0.074	0.025	75.562	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	240	ALA	0	-0.028	-0.013	76.233	0.000	0.000	0.000	0.000	0.000	0.000
227	A	241	ALA	0	-0.027	-0.011	72.014	0.000	0.000	0.000	0.000	0.000	0.000
228	A	242	ASP	-1	-0.775	-0.833	72.840	-0.017	-0.017	0.000	0.000	0.000	0.000
229	A	243	TYR	0	-0.057	-0.061	63.993	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	244	GLU	-1	-0.775	-0.888	63.931	-0.022	-0.022	0.000	0.000	0.000	0.000
231	A	245	GLY	0	-0.032	-0.019	64.559	0.000	0.000	0.000	0.000	0.000	0.000
232	A	246	VAL	0	-0.023	-0.011	65.471	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	247	ILE	0	0.017	0.021	65.876	0.001	0.001	0.000	0.000	0.000	0.000
234	A	248	SER	0	0.033	0.028	69.922	0.000	0.000	0.000	0.000	0.000	0.000
235	A	249	VAL	0	0.006	0.005	72.530	0.001	0.001	0.000	0.000	0.000	0.000
236	A	250	LYS	1	0.836	0.921	74.931	0.013	0.013	0.000	0.000	0.000	0.000
237	A	251	ASN	0	-0.044	-0.036	78.290	0.000	0.000	0.000	0.000	0.000	0.000
238	A	252	GLY	0	0.038	0.012	77.701	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	253	VAL	0	-0.048	-0.015	75.797	0.001	0.001	0.000	0.000	0.000	0.000
240	A	254	VAL	0	-0.013	0.003	78.987	0.000	0.000	0.000	0.000	0.000	0.000
241	A	255	LEU	0	0.007	-0.002	75.484	0.000	0.000	0.000	0.000	0.000	0.000
242	A	256	ALA	0	0.018	0.005	77.507	0.000	0.000	0.000	0.000	0.000	0.000
243	A	257	ASP	-1	-0.846	-0.896	78.481	-0.012	-0.012	0.000	0.000	0.000	0.000
244	A	258	GLY	0	-0.026	-0.012	80.344	0.000	0.000	0.000	0.000	0.000	0.000
245	A	259	THR	0	-0.059	-0.055	78.566	0.000	0.000	0.000	0.000	0.000	0.000
246	A	260	ILE	0	-0.033	-0.004	80.676	0.000	0.000	0.000	0.000	0.000	0.000
247	A	261	LEU	0	-0.028	-0.010	75.125	0.000	0.000	0.000	0.000	0.000	0.000
248	A	262	THR	0	0.032	0.000	79.208	0.000	0.000	0.000	0.000	0.000	0.000
249	A	263	ALA	0	0.047	0.022	77.597	0.000	0.000	0.000	0.000	0.000	0.000
250	A	264	ALA	0	0.038	0.008	75.879	0.000	0.000	0.000	0.000	0.000	0.000
251	A	265	GLN	0	0.025	0.017	74.651	0.000	0.000	0.000	0.000	0.000	0.000
252	A	266	ALA	0	0.020	0.019	73.480	0.000	0.000	0.000	0.000	0.000	0.000
253	A	267	THR	0	-0.035	-0.024	71.046	0.000	0.000	0.000	0.000	0.000	0.000
254	A	268	ALA	0	0.038	0.020	68.936	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	269	TRP	0	-0.012	-0.007	67.613	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	270	VAL	0	0.009	0.009	67.251	0.000	0.000	0.000	0.000	0.000	0.000
257	A	271	ALA	0	0.016	0.019	65.382	0.000	0.000	0.000	0.000	0.000	0.000
258	A	272	GLY	0	0.060	0.038	63.278	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	273	ALA	0	0.003	-0.019	62.476	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	274	THR	0	-0.043	-0.027	62.249	0.000	0.000	0.000	0.000	0.000	0.000
261	A	275	ALA	0	-0.020	-0.006	59.418	0.000	0.000	0.000	0.000	0.000	0.000
262	A	276	GLY	0	0.000	-0.002	58.202	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	277	ALA	0	-0.043	0.007	58.328	0.000	0.000	0.000	0.000	0.000	0.000
264	A	278	ARG	1	0.936	0.967	54.339	0.018	0.018	0.000	0.000	0.000	0.000
265	A	279	VAL	0	0.015	-0.008	52.845	0.001	0.001	0.000	0.000	0.000	0.000
266	A	280	ASN	0	0.017	0.005	54.833	0.000	0.000	0.000	0.000	0.000	0.000
267	A	281	GLU	-1	-0.865	-0.935	57.310	-0.016	-0.016	0.000	0.000	0.000	0.000
268	A	282	SER	0	-0.023	-0.006	60.348	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	283	LEU	0	0.022	-0.011	63.905	0.001	0.001	0.000	0.000	0.000	0.000
270	A	284	THR	0	-0.037	-0.026	66.540	0.000	0.000	0.000	0.000	0.000	0.000
271	A	285	TYR	0	-0.013	-0.013	68.956	0.001	0.001	0.000	0.000	0.000	0.000
272	A	286	GLN	0	0.018	0.045	63.727	0.000	0.000	0.000	0.000	0.000	0.000
273	A	287	GLY	0	0.014	-0.001	69.456	0.000	0.000	0.000	0.000	0.000	0.000
274	A	288	TYR	0	-0.056	-0.053	70.178	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	289	ASP	-1	-0.778	-0.873	67.665	-0.014	-0.014	0.000	0.000	0.000	0.000
276	A	290	GLU	-1	-0.865	-0.924	70.780	-0.014	-0.014	0.000	0.000	0.000	0.000
277	A	291	ALA	0	-0.020	-0.002	73.811	0.000	0.000	0.000	0.000	0.000	0.000
278	A	292	VAL	0	-0.009	-0.016	76.351	0.000	0.000	0.000	0.000	0.000	0.000
279	A	293	ASP	-1	-0.834	-0.902	79.325	-0.009	-0.009	0.000	0.000	0.000	0.000
280	A	294	VAL	0	-0.045	-0.022	78.759	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	295	ALA	0	-0.036	0.014	81.137	0.000	0.000	0.000	0.000	0.000	0.000
282	A	296	PRO	0	0.011	-0.014	82.303	0.000	0.000	0.000	0.000	0.000	0.000
283	A	297	ARG	1	0.919	0.938	83.368	0.009	0.009	0.000	0.000	0.000	0.000
284	A	298	TYR	0	0.039	0.013	81.348	0.000	0.000	0.000	0.000	0.000	0.000
285	A	299	THR	0	0.000	-0.012	85.727	0.000	0.000	0.000	0.000	0.000	0.000
286	A	300	ASN	0	0.077	0.022	84.111	0.000	0.000	0.000	0.000	0.000	0.000
287	A	301	ALA	0	-0.001	-0.003	84.568	0.000	0.000	0.000	0.000	0.000	0.000
288	A	302	GLN	0	0.014	0.011	85.530	0.000	0.000	0.000	0.000	0.000	0.000
289	A	303	ILE	0	0.049	0.040	79.820	0.000	0.000	0.000	0.000	0.000	0.000
290	A	304	ILE	0	0.023	0.012	80.656	0.000	0.000	0.000	0.000	0.000	0.000
291	A	305	ALA	0	-0.031	-0.017	81.041	0.000	0.000	0.000	0.000	0.000	0.000
292	A	306	ALA	0	0.022	0.013	79.990	0.000	0.000	0.000	0.000	0.000	0.000
293	A	307	LEU	0	-0.004	-0.001	75.370	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	308	GLN	0	-0.076	-0.026	76.665	0.000	0.000	0.000	0.000	0.000	0.000
295	A	309	ALA	0	-0.037	-0.016	78.305	0.000	0.000	0.000	0.000	0.000	0.000
296	A	310	GLY	0	0.013	0.006	74.674	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	311	GLU	-1	-0.879	-0.943	74.359	-0.014	-0.014	0.000	0.000	0.000	0.000
298	A	312	PHE	0	-0.005	0.009	68.824	0.000	0.000	0.000	0.000	0.000	0.000
299	A	313	LEU	0	-0.011	-0.014	73.971	0.000	0.000	0.000	0.000	0.000	0.000
300	A	314	PHE	0	0.010	-0.002	72.427	0.000	0.000	0.000	0.000	0.000	0.000
301	A	315	THR	0	-0.017	-0.044	76.967	0.000	0.000	0.000	0.000	0.000	0.000
302	A	316	ALA	0	-0.026	-0.006	78.317	0.000	0.000	0.000	0.000	0.000	0.000
303	A	317	SER	0	-0.024	-0.027	78.241	0.000	0.000	0.000	0.000	0.000	0.000
304	A	318	ASP	-1	-0.960	-0.974	78.075	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	319	ASN	0	-0.038	-0.013	79.094	0.000	0.000	0.000	0.000	0.000	0.000
306	A	320	GLN	0	0.023	0.028	73.273	0.000	0.000	0.000	0.000	0.000	0.000
307	A	321	ALA	0	0.011	0.014	75.938	0.000	0.000	0.000	0.000	0.000	0.000
308	A	322	LEU	0	0.011	-0.003	73.446	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	323	VAL	0	-0.018	0.015	69.953	0.000	0.000	0.000	0.000	0.000	0.000
310	A	324	GLU	-1	-0.863	-0.910	72.979	-0.010	-0.010	0.000	0.000	0.000	0.000
311	A	325	GLN	0	-0.001	-0.030	71.752	0.001	0.001	0.000	0.000	0.000	0.000
312	A	326	ASP	-1	-0.783	-0.863	65.511	-0.017	-0.017	0.000	0.000	0.000	0.000
313	A	327	ILE	0	-0.042	-0.028	67.879	0.000	0.000	0.000	0.000	0.000	0.000
314	A	328	ASN	0	-0.026	-0.023	66.143	0.000	0.000	0.000	0.000	0.000	0.000
315	A	329	THR	0	-0.017	-0.022	69.549	0.001	0.001	0.000	0.000	0.000	0.000
316	A	330	LEU	0	-0.088	-0.009	67.788	0.000	0.000	0.000	0.000	0.000	0.000
317	A	331	THR	0	-0.015	-0.019	71.272	0.001	0.001	0.000	0.000	0.000	0.000
318	A	332	SER	0	-0.088	-0.090	73.703	0.001	0.001	0.000	0.000	0.000	0.000
319	A	333	PHE	0	-0.060	-0.023	70.336	0.000	0.000	0.000	0.000	0.000	0.000
320	A	334	THR	0	-0.023	-0.018	69.106	0.000	0.000	0.000	0.000	0.000	0.000
321	A	335	ALA	0	-0.034	-0.027	68.926	0.000	0.000	0.000	0.000	0.000	0.000
322	A	336	ASP	-1	-0.904	-0.949	64.830	-0.019	-0.019	0.000	0.000	0.000	0.000
323	A	337	LYS	1	0.828	0.924	64.590	0.020	0.020	0.000	0.000	0.000	0.000
324	A	338	GLY	0	0.088	0.045	66.519	0.001	0.001	0.000	0.000	0.000	0.000
325	A	339	LYS	1	0.992	0.977	67.991	0.011	0.011	0.000	0.000	0.000	0.000
326	A	340	GLN	0	-0.055	-0.028	63.779	0.000	0.000	0.000	0.000	0.000	0.000
327	A	341	PHE	0	0.026	0.004	61.427	0.000	0.000	0.000	0.000	0.000	0.000
328	A	342	ALA	0	0.052	0.043	65.523	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	343	LYS	1	0.881	0.955	65.259	0.014	0.014	0.000	0.000	0.000	0.000
330	A	344	ASN	0	0.074	0.010	64.179	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	345	ARG	1	0.902	0.973	59.936	0.014	0.014	0.000	0.000	0.000	0.000
332	A	346	VAL	0	-0.005	0.002	59.824	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	347	ILE	0	0.003	0.004	59.481	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	348	ARG	1	0.775	0.890	57.561	0.018	0.018	0.000	0.000	0.000	0.000
335	A	349	VAL	0	0.007	0.008	54.300	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	350	LEU	0	-0.031	-0.016	54.455	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	351	ASP	-1	-0.755	-0.883	54.952	-0.028	-0.028	0.000	0.000	0.000	0.000
338	A	352	GLY	0	-0.013	-0.003	52.569	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	353	ILE	0	0.023	0.017	50.470	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	354	ASN	0	-0.071	-0.036	50.096	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	355	ASN	0	0.041	0.006	50.378	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	356	ASP	-1	-0.775	-0.858	46.800	-0.039	-0.039	0.000	0.000	0.000	0.000
343	A	357	PHE	0	-0.004	-0.001	46.001	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	358	VAL	0	0.028	0.030	45.551	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	359	ARG	1	0.863	0.946	43.192	0.042	0.042	0.000	0.000	0.000	0.000
346	A	360	ILE	0	-0.024	-0.031	40.644	-0.005	-0.005	0.000	0.000	0.000	0.000
347	A	361	PHE	0	0.012	-0.017	40.761	-0.005	-0.005	0.000	0.000	0.000	0.000
348	A	362	SER	0	0.012	-0.009	41.169	-0.005	-0.005	0.000	0.000	0.000	0.000
349	A	363	LYS	1	0.906	0.962	38.883	0.071	0.071	0.000	0.000	0.000	0.000
350	A	364	PHE	0	-0.019	-0.008	35.899	-0.006	-0.006	0.000	0.000	0.000	0.000
351	A	365	TYR	0	-0.029	-0.010	36.155	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	366	ILE	0	-0.007	0.012	38.276	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	367	GLY	0	0.027	0.026	35.266	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	368	LYS	1	0.834	0.885	30.793	0.098	0.098	0.000	0.000	0.000	0.000
355	A	369	VAL	0	-0.036	0.006	33.925	0.000	0.000	0.000	0.000	0.000	0.000
356	A	370	SER	0	0.055	0.016	35.145	0.004	0.004	0.000	0.000	0.000	0.000
357	A	371	ASN	0	0.003	-0.020	37.721	0.004	0.004	0.000	0.000	0.000	0.000
358	A	372	ASN	0	0.066	0.033	34.860	0.005	0.005	0.000	0.000	0.000	0.000
359	A	373	ALA	0	-0.017	0.004	37.277	0.001	0.001	0.000	0.000	0.000	0.000
360	A	374	ASP	-1	-0.877	-0.940	33.320	-0.055	-0.055	0.000	0.000	0.000	0.000
361	A	375	GLY	0	0.009	0.013	35.617	0.000	0.000	0.000	0.000	0.000	0.000
362	A	376	ARG	1	0.858	0.883	36.833	0.045	0.045	0.000	0.000	0.000	0.000
363	A	377	ASN	0	0.005	0.005	36.974	0.004	0.004	0.000	0.000	0.000	0.000
364	A	378	LEU	0	-0.003	0.005	33.200	0.003	0.003	0.000	0.000	0.000	0.000
365	A	379	LEU	0	0.047	0.026	36.884	0.001	0.001	0.000	0.000	0.000	0.000
366	A	380	LYS	1	0.940	0.967	40.027	0.029	0.029	0.000	0.000	0.000	0.000
367	A	381	SER	0	-0.022	-0.010	37.542	0.004	0.004	0.000	0.000	0.000	0.000
368	A	382	GLU	-1	-0.909	-0.954	36.742	-0.049	-0.049	0.000	0.000	0.000	0.000
369	A	383	CYS	0	-0.046	-0.012	40.130	0.001	0.001	0.000	0.000	0.000	0.000
370	A	384	ILE	0	-0.009	0.012	42.537	0.002	0.002	0.000	0.000	0.000	0.000
371	A	385	ASN	0	-0.004	-0.005	38.358	0.005	0.005	0.000	0.000	0.000	0.000
372	A	386	TYR	0	-0.068	-0.055	42.499	0.002	0.002	0.000	0.000	0.000	0.000
373	A	387	MET	0	-0.016	-0.020	44.809	0.001	0.001	0.000	0.000	0.000	0.000
374	A	388	ASN	0	0.000	-0.015	43.702	0.003	0.003	0.000	0.000	0.000	0.000
375	A	389	THR	0	0.029	0.028	44.341	0.001	0.001	0.000	0.000	0.000	0.000
376	A	390	LEU	0	-0.008	-0.012	46.721	0.001	0.001	0.000	0.000	0.000	0.000
377	A	391	GLN	0	-0.021	-0.003	49.793	0.002	0.002	0.000	0.000	0.000	0.000
378	A	392	ASP	-1	-0.898	-0.938	46.400	-0.014	-0.014	0.000	0.000	0.000	0.000
379	A	393	ILE	0	-0.106	-0.034	49.448	0.001	0.001	0.000	0.000	0.000	0.000
380	A	394	ASP	-1	-0.903	-0.945	51.967	-0.011	-0.011	0.000	0.000	0.000	0.000
381	A	395	ALA	0	-0.023	-0.023	53.333	0.000	0.000	0.000	0.000	0.000	0.000
382	A	396	ILE	0	-0.086	-0.044	51.265	0.000	0.000	0.000	0.000	0.000	0.000
383	A	397	LYS	1	0.891	0.956	54.853	0.012	0.012	0.000	0.000	0.000	0.000
384	A	398	ASN	0	-0.088	-0.054	55.396	0.000	0.000	0.000	0.000	0.000	0.000
385	A	399	PHE	0	0.022	0.018	47.122	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	400	ASP	-1	-0.811	-0.918	49.590	-0.010	-0.010	0.000	0.000	0.000	0.000
387	A	401	GLY	0	0.025	-0.001	46.269	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	402	GLN	0	-0.098	-0.053	45.578	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	403	THR	0	-0.089	-0.068	47.397	0.000	0.000	0.000	0.000	0.000	0.000
390	A	404	ASP	-1	-0.894	-0.907	50.211	-0.016	-0.016	0.000	0.000	0.000	0.000
391	A	405	LEU	0	0.018	0.001	45.485	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	406	THR	0	-0.091	-0.035	46.660	0.000	0.000	0.000	0.000	0.000	0.000
393	A	407	VAL	0	0.069	0.018	43.164	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	408	GLN	0	0.002	0.012	45.083	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	409	SER	0	0.042	0.005	44.715	-0.003	-0.003	0.000	0.000	0.000	0.000
396	A	410	GLY	0	-0.075	0.002	46.354	0.002	0.002	0.000	0.000	0.000	0.000
397	A	411	ASN	0	-0.040	-0.035	48.646	0.002	0.002	0.000	0.000	0.000	0.000
398	A	412	ASP	-1	-0.895	-0.950	48.718	-0.046	-0.046	0.000	0.000	0.000	0.000
399	A	413	VAL	0	0.013	-0.001	43.239	0.000	0.000	0.000	0.000	0.000	0.000
400	A	414	ASP	-1	-0.909	-0.943	43.327	-0.059	-0.059	0.000	0.000	0.000	0.000
401	A	415	ALA	0	0.010	0.012	44.386	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	416	VAL	0	-0.033	-0.019	42.620	0.001	0.001	0.000	0.000	0.000	0.000
403	A	417	TYR	0	-0.035	-0.024	46.001	0.001	0.001	0.000	0.000	0.000	0.000
404	A	418	ILE	0	0.016	0.000	44.992	0.000	0.000	0.000	0.000	0.000	0.000
405	A	419	GLU	-1	-0.865	-0.886	48.595	-0.024	-0.024	0.000	0.000	0.000	0.000
406	A	420	ALA	0	0.020	-0.002	50.161	0.000	0.000	0.000	0.000	0.000	0.000
407	A	421	TYR	0	-0.027	-0.008	51.971	0.001	0.001	0.000	0.000	0.000	0.000
408	A	422	ALA	0	0.064	0.033	53.584	0.000	0.000	0.000	0.000	0.000	0.000
409	A	423	TRP	0	-0.013	-0.017	55.120	0.001	0.001	0.000	0.000	0.000	0.000
410	A	424	PRO	0	0.042	0.029	57.493	0.001	0.001	0.000	0.000	0.000	0.000
411	A	425	VAL	0	0.047	0.019	57.608	0.001	0.001	0.000	0.000	0.000	0.000
412	A	426	ASP	-1	-0.911	-0.968	60.175	-0.014	-0.014	0.000	0.000	0.000	0.000
413	A	427	SER	0	-0.008	-0.021	62.288	0.000	0.000	0.000	0.000	0.000	0.000
414	A	428	ILE	0	-0.040	-0.017	62.931	0.000	0.000	0.000	0.000	0.000	0.000
415	A	429	GLU	-1	-0.912	-0.944	63.935	-0.013	-0.013	0.000	0.000	0.000	0.000
416	A	430	LYS	1	0.922	0.965	58.111	0.013	0.013	0.000	0.000	0.000	0.000
417	A	431	ILE	0	0.037	0.017	58.106	0.000	0.000	0.000	0.000	0.000	0.000
418	A	432	TYR	0	-0.064	-0.059	55.361	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	433	VAL	0	0.013	0.016	52.333	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	434	ARG	1	0.944	0.969	53.112	0.029	0.029	0.000	0.000	0.000	0.000
421	A	435	VAL	0	0.007	0.004	47.834	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	436	ARG	1	0.952	0.977	49.964	0.040	0.040	0.000	0.000	0.000	0.000
423	A	437	ILE	0	0.004	0.005	43.939	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	438	LYS	1	0.953	0.978	46.618	0.053	0.053	0.000	0.000	0.000	0.000
425	A	439	LEU	0	-0.027	0.005	40.049	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:15:GLY)