FMO DATABASE

FMODB ID: VR8V1

Calculation Name: 3U07-A-Xray318

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3U07

Chain ID: A

ChEMBL ID:

UniProt ID: Q87JZ2

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	401
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-6914448.081058
FMO2-HF: Nuclear repulsion	6753123.513519
FMO2-HF: Total energy	-161324.567538
FMO2-MP2: Total energy	-161789.362195

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:24:ACE )

Summations of interaction energy for fragment #1(A:24:ACE )

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.
-3.983	-2.035	5.681	-3.92	-3.708	-0.037

Interaction energy analysis for fragmet #1(A:24:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.001

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	26	ASN	0	0.048	0.026	3.859	0.601	1.356	-0.004	-0.320	-0.430	0.000
4	A	27	VAL	0	-0.040	-0.025	2.622	-0.162	0.323	0.304	-0.315	-0.475	0.002
5	A	28	ASP	-1	-0.844	-0.919	2.563	-3.895	-3.271	5.379	-3.260	-2.743	-0.039
6	A	29	LEU	0	-0.001	0.014	4.298	0.231	0.315	0.002	-0.025	-0.060	0.000
7	A	30	ALA	0	-0.008	-0.017	7.083	0.181	0.181	0.000	0.000	0.000	0.000
8	A	31	GLU	-1	-0.892	-0.944	7.029	0.508	0.508	0.000	0.000	0.000	0.000
9	A	32	ASP	-1	-0.904	-0.949	8.581	-0.377	-0.377	0.000	0.000	0.000	0.000
10	A	33	ALA	0	-0.061	-0.033	10.597	0.035	0.035	0.000	0.000	0.000	0.000
11	A	34	TYR	0	-0.016	-0.035	11.937	0.027	0.027	0.000	0.000	0.000	0.000
12	A	35	ILE	0	0.019	0.014	11.558	0.011	0.011	0.000	0.000	0.000	0.000
13	A	36	TYR	0	-0.106	-0.079	14.678	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	37	GLY	0	-0.001	-0.003	16.389	0.009	0.009	0.000	0.000	0.000	0.000
15	A	38	TYR	0	0.023	0.011	17.371	0.010	0.010	0.000	0.000	0.000	0.000
16	A	39	SER	0	0.033	0.009	19.066	0.007	0.007	0.000	0.000	0.000	0.000
17	A	40	ILE	0	0.021	0.021	21.552	0.004	0.004	0.000	0.000	0.000	0.000
18	A	41	ASP	-1	-0.771	-0.862	20.862	0.029	0.029	0.000	0.000	0.000	0.000
19	A	42	GLU	-1	-0.872	-0.943	21.973	0.050	0.050	0.000	0.000	0.000	0.000
20	A	43	ALA	0	0.048	0.038	24.557	0.001	0.001	0.000	0.000	0.000	0.000
21	A	44	TYR	0	-0.024	-0.039	26.169	0.000	0.000	0.000	0.000	0.000	0.000
22	A	45	LYS	1	0.850	0.923	21.751	-0.048	-0.048	0.000	0.000	0.000	0.000
23	A	46	PHE	0	-0.004	0.008	27.998	0.001	0.001	0.000	0.000	0.000	0.000
24	A	47	PHE	0	0.027	0.022	30.477	0.000	0.000	0.000	0.000	0.000	0.000
25	A	48	TYR	0	-0.023	-0.030	30.757	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	49	HIS	0	-0.051	-0.053	29.741	0.003	0.003	0.000	0.000	0.000	0.000
27	A	50	THR	0	-0.078	-0.034	33.607	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	51	ALA	0	0.031	-0.001	36.146	0.000	0.000	0.000	0.000	0.000	0.000
29	A	52	VAL	0	-0.011	0.016	34.139	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	53	GLU	-1	-0.916	-0.953	34.886	0.023	0.023	0.000	0.000	0.000	0.000
31	A	54	ASN	0	-0.095	-0.042	37.982	0.001	0.001	0.000	0.000	0.000	0.000
32	A	55	ASN	0	-0.086	-0.041	40.300	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	56	TYR	0	-0.036	-0.016	39.591	0.000	0.000	0.000	0.000	0.000	0.000
34	A	57	PRO	0	-0.003	0.016	41.717	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	58	LEU	0	-0.006	-0.019	38.615	0.000	0.000	0.000	0.000	0.000	0.000
36	A	59	ASN	0	-0.056	-0.042	42.077	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	60	GLU	-1	-0.876	-0.940	44.016	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	61	PHE	0	-0.055	-0.023	44.303	0.000	0.000	0.000	0.000	0.000	0.000
39	A	62	GLN	0	-0.028	-0.035	39.605	0.002	0.002	0.000	0.000	0.000	0.000
40	A	63	NME	0	0.001	0.020	45.154	0.001	0.001	0.000	0.000	0.000	0.000
41	A	75	ACE	0	-0.008	-0.037	34.004	0.001	0.001	0.000	0.000	0.000	0.000
42	A	76	PRO	0	-0.033	-0.007	34.758	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	77	THR	0	-0.005	0.041	37.516	0.000	0.000	0.000	0.000	0.000	0.000
44	A	78	ILE	0	0.058	0.031	39.197	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	79	ASN	0	-0.013	-0.004	41.161	0.002	0.002	0.000	0.000	0.000	0.000
46	A	80	ASN	0	0.018	-0.003	43.515	0.000	0.000	0.000	0.000	0.000	0.000
47	A	81	ASP	-1	-0.843	-0.914	45.012	0.006	0.006	0.000	0.000	0.000	0.000
48	A	82	THR	0	-0.051	-0.033	44.942	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	83	LEU	0	0.015	0.025	46.816	0.001	0.001	0.000	0.000	0.000	0.000
50	A	84	HIS	0	-0.030	-0.041	43.497	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	85	LEU	0	0.062	0.052	44.672	0.000	0.000	0.000	0.000	0.000	0.000
52	A	86	MET	0	-0.006	-0.012	39.273	0.000	0.000	0.000	0.000	0.000	0.000
53	A	87	GLY	0	0.040	0.030	40.610	0.000	0.000	0.000	0.000	0.000	0.000
54	A	88	TRP	0	-0.005	0.007	32.663	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	89	LEU	0	0.037	0.025	38.612	0.000	0.000	0.000	0.000	0.000	0.000
56	A	90	ASP	-1	-0.808	-0.911	38.056	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	91	VAL	0	-0.025	-0.015	37.712	0.001	0.001	0.000	0.000	0.000	0.000
58	A	92	ALA	0	-0.013	0.003	37.544	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	93	ALA	0	-0.066	-0.027	39.041	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	94	GLU	-1	-0.808	-0.906	42.622	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	95	PRO	0	0.004	0.008	42.928	0.001	0.001	0.000	0.000	0.000	0.000
62	A	96	VAL	0	0.014	0.015	42.024	0.002	0.002	0.000	0.000	0.000	0.000
63	A	97	ILE	0	-0.046	-0.026	44.658	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	98	VAL	0	0.009	0.007	43.798	0.001	0.001	0.000	0.000	0.000	0.000
65	A	99	SER	0	-0.080	-0.071	47.062	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	100	VAL	0	0.007	0.009	47.632	0.001	0.001	0.000	0.000	0.000	0.000
67	A	101	PRO	0	-0.002	0.017	50.891	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	102	ASP	-1	-0.798	-0.887	53.532	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	103	MET	0	-0.050	-0.020	51.111	0.001	0.001	0.000	0.000	0.000	0.000
70	A	104	ASP	-1	-0.793	-0.883	55.201	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	105	GLU	-1	-0.933	-0.996	56.052	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	106	GLY	0	-0.025	-0.007	54.951	0.001	0.001	0.000	0.000	0.000	0.000
73	A	107	ARG	1	0.705	0.822	52.175	0.001	0.001	0.000	0.000	0.000	0.000
74	A	108	TYR	0	0.041	0.004	42.769	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	109	TRP	0	0.012	-0.018	46.864	0.001	0.001	0.000	0.000	0.000	0.000
76	A	110	ILE	0	-0.013	-0.018	40.522	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	111	LEU	0	0.007	0.015	42.491	0.001	0.001	0.000	0.000	0.000	0.000
78	A	112	HIS	0	-0.066	-0.062	34.513	0.000	0.000	0.000	0.000	0.000	0.000
79	A	113	THR	0	0.019	-0.007	37.157	0.002	0.002	0.000	0.000	0.000	0.000
80	A	114	MET	0	-0.029	0.016	31.661	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	115	ASP	-1	-0.766	-0.881	29.176	-0.033	-0.033	0.000	0.000	0.000	0.000
82	A	116	MET	0	-0.022	-0.026	28.435	0.003	0.003	0.000	0.000	0.000	0.000
83	A	117	GLY	0	-0.008	-0.012	25.312	0.000	0.000	0.000	0.000	0.000	0.000
84	A	118	HIS	0	-0.007	0.024	25.231	0.004	0.004	0.000	0.000	0.000	0.000
85	A	119	TYR	0	0.033	0.033	23.759	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	120	THR	0	0.001	-0.002	29.261	0.004	0.004	0.000	0.000	0.000	0.000
87	A	121	ASN	0	0.008	-0.004	32.861	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	122	ALA	0	0.035	0.009	34.898	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	123	ALA	0	0.022	0.009	38.232	0.002	0.002	0.000	0.000	0.000	0.000
90	A	124	PHE	0	0.008	0.029	40.065	0.000	0.000	0.000	0.000	0.000	0.000
91	A	125	SER	0	0.046	0.005	43.812	0.002	0.002	0.000	0.000	0.000	0.000
92	A	126	SER	0	0.079	0.051	45.814	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	127	ARG	1	0.819	0.910	40.916	0.013	0.013	0.000	0.000	0.000	0.000
94	A	128	THR	0	-0.037	-0.023	43.643	0.000	0.000	0.000	0.000	0.000	0.000
95	A	129	ARG	1	0.829	0.911	46.885	0.013	0.013	0.000	0.000	0.000	0.000
96	A	130	GLY	0	-0.002	0.014	49.652	0.000	0.000	0.000	0.000	0.000	0.000
97	A	131	THR	0	-0.014	-0.014	51.588	0.000	0.000	0.000	0.000	0.000	0.000
98	A	132	LYS	1	0.849	0.928	52.286	0.010	0.010	0.000	0.000	0.000	0.000
99	A	133	GLY	0	0.062	0.051	50.706	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	134	GLY	0	0.016	-0.016	51.117	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	135	GLN	0	0.004	0.033	50.319	0.001	0.001	0.000	0.000	0.000	0.000
102	A	136	PHE	0	0.043	0.012	44.870	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	137	MET	0	0.011	0.014	44.986	0.001	0.001	0.000	0.000	0.000	0.000
104	A	138	PHE	0	0.012	0.005	39.218	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	139	ALA	0	0.006	-0.009	40.510	0.001	0.001	0.000	0.000	0.000	0.000
106	A	140	ALA	0	0.085	0.054	36.893	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	141	GLN	0	-0.016	-0.031	33.732	0.002	0.002	0.000	0.000	0.000	0.000
108	A	142	ASP	-1	-0.942	-0.958	36.080	-0.039	-0.039	0.000	0.000	0.000	0.000
109	A	143	TRP	0	-0.028	-0.001	37.901	0.001	0.001	0.000	0.000	0.000	0.000
110	A	144	GLN	0	0.024	0.010	41.251	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	145	GLY	0	-0.007	-0.018	44.146	0.002	0.002	0.000	0.000	0.000	0.000
112	A	146	GLU	-1	-0.988	-0.989	47.103	-0.023	-0.023	0.000	0.000	0.000	0.000
113	A	147	VAL	0	0.018	-0.002	47.115	0.001	0.001	0.000	0.000	0.000	0.000
114	A	148	PRO	0	-0.016	-0.004	49.851	0.001	0.001	0.000	0.000	0.000	0.000
115	A	149	ALA	0	0.042	0.011	52.498	0.000	0.000	0.000	0.000	0.000	0.000
116	A	150	SER	0	-0.082	-0.032	54.444	0.000	0.000	0.000	0.000	0.000	0.000
117	A	151	VAL	0	-0.031	-0.018	48.000	0.001	0.001	0.000	0.000	0.000	0.000
118	A	152	ASP	-1	-0.882	-0.912	49.790	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	153	GLU	-1	-0.936	-0.966	44.996	-0.022	-0.022	0.000	0.000	0.000	0.000
120	A	154	VAL	0	-0.038	-0.025	42.393	0.001	0.001	0.000	0.000	0.000	0.000
121	A	155	VAL	0	-0.016	-0.002	38.085	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	156	ARG	1	0.846	0.932	37.200	0.034	0.034	0.000	0.000	0.000	0.000
123	A	157	VAL	0	-0.018	-0.012	34.826	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	158	ASP	-1	-0.818	-0.942	30.056	-0.051	-0.051	0.000	0.000	0.000	0.000
125	A	159	SER	0	-0.056	-0.036	30.204	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	160	ASN	0	-0.007	-0.035	31.912	0.001	0.001	0.000	0.000	0.000	0.000
127	A	161	LEU	0	-0.001	0.026	32.664	0.003	0.003	0.000	0.000	0.000	0.000
128	A	162	VAL	0	0.023	0.026	33.465	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	163	LYS	1	0.890	0.972	33.560	0.000	0.000	0.000	0.000	0.000	0.000
130	A	164	LEU	0	0.018	0.014	35.920	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	165	MET	0	-0.039	-0.030	38.449	0.003	0.003	0.000	0.000	0.000	0.000
132	A	166	GLY	0	0.029	0.017	40.385	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	167	ARG	1	0.881	0.946	37.872	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	168	ILE	0	0.062	0.030	45.146	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	169	MET	0	-0.058	-0.006	48.782	0.001	0.001	0.000	0.000	0.000	0.000
136	A	170	ALA	0	0.031	0.023	50.187	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	171	VAL	0	-0.056	-0.025	52.239	0.001	0.001	0.000	0.000	0.000	0.000
138	A	172	ASN	0	-0.039	-0.018	54.234	0.001	0.001	0.000	0.000	0.000	0.000
139	A	173	ASP	-1	-0.823	-0.927	56.470	0.006	0.006	0.000	0.000	0.000	0.000
140	A	174	GLU	-1	-0.875	-0.910	57.961	0.003	0.003	0.000	0.000	0.000	0.000
141	A	175	ASP	-1	-0.832	-0.922	56.011	0.001	0.001	0.000	0.000	0.000	0.000
142	A	176	ALA	0	0.021	0.000	54.690	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	177	LYS	1	0.865	0.911	55.916	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	178	VAL	0	-0.052	-0.006	57.991	0.000	0.000	0.000	0.000	0.000	0.000
145	A	179	ALA	0	0.027	0.000	52.996	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	180	LEU	0	-0.014	-0.020	53.338	0.000	0.000	0.000	0.000	0.000	0.000
147	A	181	ASN	0	-0.006	0.011	55.243	0.000	0.000	0.000	0.000	0.000	0.000
148	A	182	TYR	0	0.006	0.013	54.254	0.000	0.000	0.000	0.000	0.000	0.000
149	A	183	MET	0	-0.042	-0.037	49.526	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	184	ASP	-1	-0.903	-0.941	52.084	0.000	0.000	0.000	0.000	0.000	0.000
151	A	185	GLN	0	-0.088	-0.053	54.623	0.000	0.000	0.000	0.000	0.000	0.000
152	A	186	TRP	0	-0.048	-0.010	45.492	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	187	ASN	0	-0.014	-0.017	50.290	0.001	0.001	0.000	0.000	0.000	0.000
154	A	188	ILE	0	0.001	0.008	44.411	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	189	ARG	1	0.909	0.967	48.160	0.010	0.010	0.000	0.000	0.000	0.000
156	A	190	THR	0	0.065	0.050	46.174	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	191	LEU	0	0.031	0.015	47.523	0.001	0.001	0.000	0.000	0.000	0.000
158	A	192	SER	0	-0.082	-0.074	49.346	0.001	0.001	0.000	0.000	0.000	0.000
159	A	193	GLU	-1	-0.877	-0.929	51.230	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	194	TYR	0	-0.087	-0.057	51.438	0.001	0.001	0.000	0.000	0.000	0.000
161	A	195	LEU	0	-0.073	-0.050	52.572	0.000	0.000	0.000	0.000	0.000	0.000
162	A	196	GLY	0	-0.002	0.024	55.401	0.000	0.000	0.000	0.000	0.000	0.000
163	A	197	LYS	1	0.856	0.916	52.979	0.015	0.015	0.000	0.000	0.000	0.000
164	A	198	ASN	0	-0.015	-0.004	54.618	0.001	0.001	0.000	0.000	0.000	0.000
165	A	199	GLY	0	0.042	0.013	50.724	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	200	PRO	0	-0.047	-0.011	46.196	0.001	0.001	0.000	0.000	0.000	0.000
167	A	201	LYS	1	0.896	0.953	44.071	0.013	0.013	0.000	0.000	0.000	0.000
168	A	202	PRO	0	0.066	0.027	44.228	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	203	VAL	0	0.030	0.010	38.017	0.001	0.001	0.000	0.000	0.000	0.000
170	A	204	GLN	0	-0.038	-0.012	40.568	0.002	0.002	0.000	0.000	0.000	0.000
171	A	205	ARG	1	0.765	0.872	34.417	0.015	0.015	0.000	0.000	0.000	0.000
172	A	206	THR	0	-0.022	-0.017	33.769	0.002	0.002	0.000	0.000	0.000	0.000
173	A	207	TYR	0	0.029	0.011	32.354	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	208	PRO	0	0.025	0.031	27.901	0.003	0.003	0.000	0.000	0.000	0.000
175	A	209	ASP	-1	-0.790	-0.897	29.859	0.028	0.028	0.000	0.000	0.000	0.000
176	A	210	PRO	0	0.046	0.034	26.510	0.003	0.003	0.000	0.000	0.000	0.000
177	A	211	LYS	1	0.889	0.952	25.843	-0.038	-0.038	0.000	0.000	0.000	0.000
178	A	212	LYS	1	0.813	0.903	26.811	-0.024	-0.024	0.000	0.000	0.000	0.000
179	A	213	SER	0	0.020	0.024	24.923	0.000	0.000	0.000	0.000	0.000	0.000
180	A	214	THR	0	-0.035	-0.025	19.339	0.006	0.006	0.000	0.000	0.000	0.000
181	A	215	TRP	0	0.047	-0.006	13.516	-0.015	-0.015	0.000	0.000	0.000	0.000
182	A	216	LEU	0	-0.022	0.006	15.870	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	217	GLU	-1	-0.872	-0.943	19.479	0.002	0.002	0.000	0.000	0.000	0.000
184	A	218	ARG	1	0.749	0.854	21.257	-0.035	-0.035	0.000	0.000	0.000	0.000
185	A	219	VAL	0	0.038	0.020	19.657	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	220	ASN	0	0.015	0.003	20.607	-0.011	-0.011	0.000	0.000	0.000	0.000
187	A	221	PHE	0	-0.031	-0.014	23.620	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	222	VAL	0	-0.011	-0.015	25.768	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	223	LEU	0	-0.033	-0.021	21.588	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	247	CYS	0	-0.107	-0.036	25.171	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	225	ASP	-1	-0.795	-0.869	28.874	-0.023	-0.023	0.000	0.000	0.000	0.000
192	A	226	GLY	0	0.019	-0.004	31.635	0.003	0.003	0.000	0.000	0.000	0.000
193	A	227	SER	0	0.024	0.005	31.096	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	228	MET	0	-0.016	0.007	25.290	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	229	GLY	0	0.032	0.008	25.005	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	230	ASN	0	-0.048	-0.032	25.301	-0.016	-0.016	0.000	0.000	0.000	0.000
197	A	231	ALA	0	-0.007	0.003	27.170	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	232	ASP	-1	-0.789	-0.866	22.007	-0.080	-0.080	0.000	0.000	0.000	0.000
199	A	233	LYS	1	0.899	0.956	21.770	0.123	0.123	0.000	0.000	0.000	0.000
200	A	234	GLN	0	0.037	0.020	20.995	-0.021	-0.021	0.000	0.000	0.000	0.000
201	A	235	TRP	0	-0.069	-0.037	16.505	-0.044	-0.044	0.000	0.000	0.000	0.000
202	A	236	LEU	0	-0.013	-0.013	17.112	-0.027	-0.027	0.000	0.000	0.000	0.000
203	A	237	ASP	-1	-0.867	-0.922	18.342	-0.182	-0.182	0.000	0.000	0.000	0.000
204	A	238	LYS	1	0.853	0.936	13.783	0.260	0.260	0.000	0.000	0.000	0.000
205	A	239	TYR	0	0.035	-0.001	11.860	-0.041	-0.041	0.000	0.000	0.000	0.000
206	A	240	GLN	0	0.090	0.059	14.420	0.033	0.033	0.000	0.000	0.000	0.000
207	A	241	SER	0	-0.069	-0.033	12.059	0.034	0.034	0.000	0.000	0.000	0.000
208	A	242	ILE	0	-0.008	-0.005	9.567	0.026	0.026	0.000	0.000	0.000	0.000
209	A	243	GLY	0	-0.014	-0.011	13.487	0.044	0.044	0.000	0.000	0.000	0.000
210	A	244	VAL	0	0.000	0.010	15.551	0.025	0.025	0.000	0.000	0.000	0.000
211	A	245	GLU	-1	-0.916	-0.981	18.211	-0.127	-0.127	0.000	0.000	0.000	0.000
212	A	246	PRO	0	0.019	0.004	21.568	0.012	0.012	0.000	0.000	0.000	0.000
213	A	248	LYS	1	0.881	0.981	19.723	0.089	0.089	0.000	0.000	0.000	0.000
214	A	249	THR	0	-0.008	-0.018	24.098	0.004	0.004	0.000	0.000	0.000	0.000
215	A	250	ASP	-1	-0.934	-0.951	24.397	-0.052	-0.052	0.000	0.000	0.000	0.000
216	A	251	PHE	0	0.010	-0.010	19.000	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	252	THR	0	-0.008	-0.001	17.073	0.013	0.013	0.000	0.000	0.000	0.000
218	A	253	PRO	0	0.030	-0.014	18.021	0.005	0.005	0.000	0.000	0.000	0.000
219	A	254	GLU	-1	-0.886	-0.945	10.969	0.002	0.002	0.000	0.000	0.000	0.000
220	A	255	GLN	0	0.023	0.015	13.212	0.034	0.034	0.000	0.000	0.000	0.000
221	A	256	LEU	0	0.035	0.024	14.392	0.018	0.018	0.000	0.000	0.000	0.000
222	A	257	LYS	1	0.875	0.942	10.765	-0.127	-0.127	0.000	0.000	0.000	0.000
223	A	258	LEU	0	-0.007	-0.014	8.115	0.070	0.070	0.000	0.000	0.000	0.000
224	A	259	ALA	0	0.074	0.051	10.671	0.033	0.033	0.000	0.000	0.000	0.000
225	A	260	LYS	1	0.952	0.993	13.409	-0.197	-0.197	0.000	0.000	0.000	0.000
226	A	261	VAL	0	-0.076	-0.053	7.323	0.048	0.048	0.000	0.000	0.000	0.000
227	A	262	GLY	0	0.033	0.010	9.136	0.071	0.071	0.000	0.000	0.000	0.000
228	A	263	GLU	-1	-0.911	-0.946	10.096	0.112	0.112	0.000	0.000	0.000	0.000
229	A	264	LYS	1	0.866	0.928	11.538	-0.338	-0.338	0.000	0.000	0.000	0.000
230	A	265	LYS	1	0.926	0.957	4.894	-1.198	-1.198	0.000	0.000	0.000	0.000
231	A	266	GLY	0	0.081	0.047	10.078	-0.028	-0.028	0.000	0.000	0.000	0.000
232	A	267	MET	0	-0.005	0.012	11.923	-0.031	-0.031	0.000	0.000	0.000	0.000
233	A	268	GLU	-1	-1.014	-1.004	11.694	0.487	0.487	0.000	0.000	0.000	0.000
234	A	269	HIS	0	0.002	-0.011	11.330	0.013	0.013	0.000	0.000	0.000	0.000
235	A	270	LEU	0	-0.003	-0.006	13.371	-0.031	-0.031	0.000	0.000	0.000	0.000
236	A	271	VAL	0	-0.059	-0.008	16.669	-0.014	-0.014	0.000	0.000	0.000	0.000
237	A	272	GLU	-1	-1.005	-1.011	13.825	0.234	0.234	0.000	0.000	0.000	0.000
238	A	273	LEU	0	-0.060	-0.024	16.285	-0.015	-0.015	0.000	0.000	0.000	0.000
239	A	274	ALA	0	0.061	0.042	18.206	-0.015	-0.015	0.000	0.000	0.000	0.000
240	A	275	PRO	0	-0.087	-0.047	21.104	-0.012	-0.012	0.000	0.000	0.000	0.000
241	A	276	LYS	1	0.886	0.950	17.484	-0.105	-0.105	0.000	0.000	0.000	0.000
242	A	277	MET	0	-0.004	0.009	20.769	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	278	THR	0	-0.011	-0.013	24.253	0.001	0.001	0.000	0.000	0.000	0.000
244	A	279	ASP	-1	-0.783	-0.872	26.891	-0.016	-0.016	0.000	0.000	0.000	0.000
245	A	280	ALA	0	0.054	0.016	27.559	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	281	ARG	1	0.834	0.906	29.208	0.017	0.017	0.000	0.000	0.000	0.000
247	A	282	THR	0	-0.085	-0.043	24.262	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	283	LEU	0	-0.006	-0.002	23.843	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	284	LEU	0	-0.019	0.005	26.106	0.000	0.000	0.000	0.000	0.000	0.000
250	A	285	GLY	0	0.027	-0.012	29.057	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	286	THR	0	0.011	0.023	30.352	0.000	0.000	0.000	0.000	0.000	0.000
252	A	287	ARG	1	0.914	0.953	25.786	0.052	0.052	0.000	0.000	0.000	0.000
253	A	288	ASP	-1	-0.909	-0.954	28.792	-0.055	-0.055	0.000	0.000	0.000	0.000
254	A	289	THR	0	-0.070	-0.025	29.591	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	290	LEU	0	-0.006	-0.004	24.947	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	291	GLY	0	0.012	0.018	24.243	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	292	ASP	-1	-0.934	-0.968	22.615	-0.117	-0.117	0.000	0.000	0.000	0.000
258	A	293	ALA	0	-0.053	-0.017	21.714	-0.010	-0.010	0.000	0.000	0.000	0.000
259	A	294	PRO	0	0.016	-0.014	17.164	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	295	ARG	1	0.902	0.948	15.639	0.104	0.104	0.000	0.000	0.000	0.000
261	A	296	ASP	-1	-0.773	-0.871	14.516	-0.023	-0.023	0.000	0.000	0.000	0.000
262	A	297	ILE	0	0.004	-0.009	16.582	0.016	0.016	0.000	0.000	0.000	0.000
263	A	298	PHE	0	-0.023	-0.008	19.886	0.008	0.008	0.000	0.000	0.000	0.000
264	A	299	ALA	0	0.009	0.009	18.420	0.008	0.008	0.000	0.000	0.000	0.000
265	A	300	GLU	-1	-0.792	-0.937	19.142	0.069	0.069	0.000	0.000	0.000	0.000
266	A	301	GLY	0	-0.004	0.009	21.975	0.004	0.004	0.000	0.000	0.000	0.000
267	A	302	THR	0	-0.078	-0.040	23.223	0.000	0.000	0.000	0.000	0.000	0.000
268	A	303	TYR	0	-0.049	-0.017	21.594	0.008	0.008	0.000	0.000	0.000	0.000
269	A	304	LEU	0	-0.054	-0.021	23.737	0.004	0.004	0.000	0.000	0.000	0.000
270	A	305	GLY	0	-0.072	-0.042	26.437	0.001	0.001	0.000	0.000	0.000	0.000
271	A	306	GLN	0	0.011	-0.002	27.576	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	307	TRP	0	-0.078	-0.078	29.040	0.000	0.000	0.000	0.000	0.000	0.000
273	A	308	GLY	0	0.000	0.012	31.059	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	309	LEU	0	-0.035	-0.028	32.517	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	310	PRO	0	0.035	0.024	32.835	0.001	0.001	0.000	0.000	0.000	0.000
276	A	311	PRO	0	0.057	0.023	32.235	0.001	0.001	0.000	0.000	0.000	0.000
277	A	312	ILE	0	-0.032	-0.003	35.099	0.001	0.001	0.000	0.000	0.000	0.000
278	A	313	GLU	-1	-0.832	-0.900	37.651	-0.012	-0.012	0.000	0.000	0.000	0.000
279	A	314	ALA	0	-0.028	-0.034	37.868	0.002	0.002	0.000	0.000	0.000	0.000
280	A	315	SER	0	0.004	0.021	36.195	0.000	0.000	0.000	0.000	0.000	0.000
281	A	316	TYR	0	-0.041	-0.028	31.445	0.002	0.002	0.000	0.000	0.000	0.000
282	A	317	ARG	1	0.829	0.927	35.386	-0.007	-0.007	0.000	0.000	0.000	0.000
283	A	318	LYS	1	0.988	0.990	35.084	-0.033	-0.033	0.000	0.000	0.000	0.000
284	A	319	SER	0	0.020	0.018	37.271	0.002	0.002	0.000	0.000	0.000	0.000
285	A	320	ASP	-1	-0.768	-0.905	37.564	0.034	0.034	0.000	0.000	0.000	0.000
286	A	321	PHE	0	-0.011	-0.013	36.347	0.001	0.001	0.000	0.000	0.000	0.000
287	A	322	ASP	-1	-0.710	-0.864	41.248	0.023	0.023	0.000	0.000	0.000	0.000
288	A	323	SER	0	-0.010	-0.025	42.671	0.001	0.001	0.000	0.000	0.000	0.000
289	A	324	ILE	0	-0.125	-0.045	43.743	0.000	0.000	0.000	0.000	0.000	0.000
290	A	325	GLY	0	0.006	0.015	40.649	0.002	0.002	0.000	0.000	0.000	0.000
291	A	326	GLN	0	-0.097	-0.039	41.112	0.003	0.003	0.000	0.000	0.000	0.000
292	A	327	LYS	1	0.753	0.893	39.736	-0.032	-0.032	0.000	0.000	0.000	0.000
293	A	328	LEU	0	-0.054	-0.003	42.677	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	329	ASP	-1	-0.774	-0.918	44.795	0.028	0.028	0.000	0.000	0.000	0.000
295	A	330	GLY	0	0.020	0.002	47.508	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	331	SER	0	-0.074	-0.030	50.172	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	332	LYS	1	0.854	0.931	47.169	-0.029	-0.029	0.000	0.000	0.000	0.000
298	A	333	HIS	0	-0.025	-0.015	49.800	0.000	0.000	0.000	0.000	0.000	0.000
299	A	334	ASP	-1	-0.736	-0.816	52.860	0.015	0.015	0.000	0.000	0.000	0.000
300	A	335	TYR	0	0.016	-0.025	47.835	0.000	0.000	0.000	0.000	0.000	0.000
301	A	336	VAL	0	-0.023	-0.008	51.194	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	337	MET	0	-0.006	0.012	45.592	0.000	0.000	0.000	0.000	0.000	0.000
303	A	338	ARG	1	0.876	0.949	49.879	-0.007	-0.007	0.000	0.000	0.000	0.000
304	A	339	PHE	0	-0.007	-0.011	47.728	0.000	0.000	0.000	0.000	0.000	0.000
305	A	340	LYS	1	0.987	1.004	49.044	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	341	ALA	0	0.004	-0.007	48.567	0.001	0.001	0.000	0.000	0.000	0.000
307	A	342	PRO	0	-0.001	0.016	44.174	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	343	ASN	0	-0.011	-0.002	43.863	0.000	0.000	0.000	0.000	0.000	0.000
309	A	344	VAL	0	-0.042	-0.026	43.402	0.000	0.000	0.000	0.000	0.000	0.000
310	A	345	SER	0	-0.062	-0.089	45.355	0.000	0.000	0.000	0.000	0.000	0.000
311	A	346	GLU	-1	-0.875	-0.878	45.882	-0.007	-0.007	0.000	0.000	0.000	0.000
312	A	347	PHE	0	-0.046	-0.030	46.656	0.001	0.001	0.000	0.000	0.000	0.000
313	A	348	TRP	0	0.008	0.002	45.598	0.001	0.001	0.000	0.000	0.000	0.000
314	A	349	SER	0	-0.031	-0.034	45.438	0.000	0.000	0.000	0.000	0.000	0.000
315	A	350	VAL	0	0.015	0.019	44.920	0.001	0.001	0.000	0.000	0.000	0.000
316	A	351	THR	0	-0.037	-0.034	44.230	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	352	ILE	0	-0.010	0.005	44.443	0.001	0.001	0.000	0.000	0.000	0.000
318	A	353	TYR	0	-0.017	-0.026	42.063	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	354	GLY	0	0.018	0.015	43.837	0.001	0.001	0.000	0.000	0.000	0.000
320	A	355	ASN	0	-0.036	-0.053	38.808	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	356	ASP	-1	-0.825	-0.867	39.789	0.030	0.030	0.000	0.000	0.000	0.000
322	A	357	ASN	0	0.030	0.003	40.818	0.001	0.001	0.000	0.000	0.000	0.000
323	A	358	ARG	1	0.964	0.993	32.492	-0.041	-0.041	0.000	0.000	0.000	0.000
324	A	359	LEU	0	0.044	0.015	40.518	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	360	MET	0	-0.002	0.007	43.649	0.000	0.000	0.000	0.000	0.000	0.000
326	A	361	ALA	0	-0.027	-0.005	46.659	0.000	0.000	0.000	0.000	0.000	0.000
327	A	362	LYS	1	0.958	0.958	49.222	-0.016	-0.016	0.000	0.000	0.000	0.000
328	A	363	ASN	0	-0.029	-0.021	52.702	0.000	0.000	0.000	0.000	0.000	0.000
329	A	364	ASP	-1	-0.890	-0.958	55.554	0.012	0.012	0.000	0.000	0.000	0.000
330	A	365	LEU	0	-0.071	-0.034	57.688	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	366	ASN	0	-0.036	-0.006	54.722	0.000	0.000	0.000	0.000	0.000	0.000
332	A	367	ARG	1	0.841	0.938	53.817	-0.009	-0.009	0.000	0.000	0.000	0.000
333	A	368	HIS	1	0.878	0.933	48.908	-0.012	-0.012	0.000	0.000	0.000	0.000
334	A	369	SER	0	0.068	0.040	48.261	0.001	0.001	0.000	0.000	0.000	0.000
335	A	370	ARG	1	0.845	0.904	49.637	-0.008	-0.008	0.000	0.000	0.000	0.000
336	A	371	GLY	0	0.083	0.026	49.592	0.000	0.000	0.000	0.000	0.000	0.000
337	A	372	ASP	-1	-0.810	-0.885	50.240	0.001	0.001	0.000	0.000	0.000	0.000
338	A	373	ARG	1	0.923	0.962	52.358	0.000	0.000	0.000	0.000	0.000	0.000
339	A	374	THR	0	-0.092	-0.042	53.715	0.000	0.000	0.000	0.000	0.000	0.000
340	A	375	MET	0	-0.023	0.015	51.772	0.001	0.001	0.000	0.000	0.000	0.000
341	A	376	LYS	1	0.949	0.960	56.318	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	377	ALA	0	-0.018	0.011	55.399	0.001	0.001	0.000	0.000	0.000	0.000
343	A	378	ASP	-1	-0.724	-0.872	56.996	0.004	0.004	0.000	0.000	0.000	0.000
344	A	379	LYS	1	0.936	0.972	59.190	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	380	ASP	-1	-0.920	-0.954	57.605	0.002	0.002	0.000	0.000	0.000	0.000
346	A	381	GLY	0	-0.068	-0.044	56.058	0.000	0.000	0.000	0.000	0.000	0.000
347	A	382	TYR	0	-0.132	-0.081	51.257	0.000	0.000	0.000	0.000	0.000	0.000
348	A	383	TYR	0	0.024	0.022	51.734	0.000	0.000	0.000	0.000	0.000	0.000
349	A	384	THR	0	-0.026	-0.041	52.844	0.001	0.001	0.000	0.000	0.000	0.000
350	A	385	ILE	0	0.031	0.022	49.445	0.000	0.000	0.000	0.000	0.000	0.000
351	A	386	TYR	0	-0.076	-0.057	52.740	0.001	0.001	0.000	0.000	0.000	0.000
352	A	387	MET	0	-0.034	-0.021	48.939	0.000	0.000	0.000	0.000	0.000	0.000
353	A	388	SER	0	0.022	-0.007	53.243	0.000	0.000	0.000	0.000	0.000	0.000
354	A	389	ALA	0	0.104	0.070	54.111	0.000	0.000	0.000	0.000	0.000	0.000
355	A	390	ASN	0	-0.036	-0.028	55.547	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	391	GLU	-1	-0.776	-0.895	58.143	0.012	0.012	0.000	0.000	0.000	0.000
357	A	392	LYS	1	0.891	0.944	60.035	-0.013	-0.013	0.000	0.000	0.000	0.000
358	A	393	GLY	0	0.003	0.001	63.803	0.000	0.000	0.000	0.000	0.000	0.000
359	A	394	ARG	1	0.973	1.000	60.167	-0.011	-0.011	0.000	0.000	0.000	0.000
360	A	395	ALA	0	-0.001	0.014	61.625	0.000	0.000	0.000	0.000	0.000	0.000
361	A	396	ASP	-1	-0.953	-0.968	62.858	0.007	0.007	0.000	0.000	0.000	0.000
362	A	397	ASP	-1	-0.837	-0.932	60.353	0.008	0.008	0.000	0.000	0.000	0.000
363	A	398	PRO	0	-0.050	-0.012	58.994	0.001	0.001	0.000	0.000	0.000	0.000
364	A	399	ASN	0	0.049	0.022	56.176	0.000	0.000	0.000	0.000	0.000	0.000
365	A	400	PHE	0	-0.011	0.009	55.615	0.001	0.001	0.000	0.000	0.000	0.000
366	A	401	LEU	0	-0.010	-0.019	49.099	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	402	PRO	0	-0.017	-0.005	53.222	0.001	0.001	0.000	0.000	0.000	0.000
368	A	403	VAL	0	-0.008	0.009	48.852	0.000	0.000	0.000	0.000	0.000	0.000
369	A	404	PRO	0	-0.029	-0.014	47.936	0.000	0.000	0.000	0.000	0.000	0.000
370	A	405	GLU	-1	-0.876	-0.934	50.605	0.019	0.019	0.000	0.000	0.000	0.000
371	A	406	LYS	1	0.800	0.875	45.834	-0.024	-0.024	0.000	0.000	0.000	0.000
372	A	407	PRO	0	0.005	-0.003	43.271	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	408	PHE	0	-0.031	-0.014	43.876	0.000	0.000	0.000	0.000	0.000	0.000
374	A	409	TYR	0	-0.030	-0.046	38.958	0.002	0.002	0.000	0.000	0.000	0.000
375	A	410	ALA	0	-0.003	-0.006	41.883	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	411	ILE	0	-0.007	-0.011	37.846	0.001	0.001	0.000	0.000	0.000	0.000
377	A	412	MET	0	-0.026	-0.012	40.676	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	413	ARG	1	0.877	0.943	39.718	-0.011	-0.011	0.000	0.000	0.000	0.000
379	A	414	PHE	0	-0.002	-0.019	39.763	0.000	0.000	0.000	0.000	0.000	0.000
380	A	415	TYR	0	-0.027	-0.006	40.920	0.000	0.000	0.000	0.000	0.000	0.000
381	A	416	GLY	0	0.114	0.044	41.905	0.000	0.000	0.000	0.000	0.000	0.000
382	A	417	ALA	0	-0.059	-0.014	39.363	0.000	0.000	0.000	0.000	0.000	0.000
383	A	418	ASP	-1	-0.791	-0.891	40.490	-0.008	-0.008	0.000	0.000	0.000	0.000
384	A	419	ASP	-1	-0.858	-0.945	36.598	-0.017	-0.017	0.000	0.000	0.000	0.000
385	A	420	ALA	0	0.029	0.019	36.087	0.001	0.001	0.000	0.000	0.000	0.000
386	A	421	ILE	0	-0.046	-0.022	36.518	0.003	0.003	0.000	0.000	0.000	0.000
387	A	422	GLN	0	-0.057	-0.043	34.543	0.000	0.000	0.000	0.000	0.000	0.000
388	A	423	SER	0	-0.028	-0.016	31.837	0.001	0.001	0.000	0.000	0.000	0.000
389	A	424	GLY	0	0.025	0.018	31.178	0.001	0.001	0.000	0.000	0.000	0.000
390	A	425	GLU	-1	-0.986	-0.979	33.049	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	426	TYR	0	-0.020	-0.006	35.020	0.003	0.003	0.000	0.000	0.000	0.000
392	A	427	GLN	0	-0.022	-0.019	34.545	0.004	0.004	0.000	0.000	0.000	0.000
393	A	428	MET	0	-0.038	-0.021	38.715	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	429	PRO	0	-0.022	-0.010	40.734	0.001	0.001	0.000	0.000	0.000	0.000
395	A	430	GLU	-1	-0.915	-0.954	42.657	0.018	0.018	0.000	0.000	0.000	0.000
396	A	431	ILE	0	-0.046	-0.017	43.822	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	432	LYS	1	0.980	0.975	46.418	-0.012	-0.012	0.000	0.000	0.000	0.000
398	A	433	VAL	0	0.056	0.039	48.831	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	434	VAL	0	-0.018	-0.003	51.101	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	435	LYS	1	0.900	0.959	54.790	-0.013	-0.013	0.000	0.000	0.000	0.000
401	A	436	NME	0	0.014	0.001	57.103	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:ACE )