FMO DATABASE

FMODB ID: 828LY

Calculation Name: 3MP7-A-Xray320

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MP7

Chain ID: A

ChEMBL ID:

UniProt ID: Q8TZK2

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	410
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-6469766.647447
FMO2-HF: Nuclear repulsion	6316199.87979
FMO2-HF: Total energy	-153566.767657
FMO2-MP2: Total energy	-154025.718027

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:25:ACE )

Summations of interaction energy for fragment #1(A:25: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.
11.088	0.576	13.917	-0.399	-3.004	0.003

Interaction energy analysis for fragmet #1(A:25:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.081 / q_NPA : -0.002

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	27	ARG	1	0.979	0.953	2.794	2.491	1.438	0.158	1.572	-0.676	0.001
4	A	28	GLU	-1	-0.839	-0.917	4.483	-0.660	-0.447	0.000	-0.029	-0.183	0.000
5	A	29	ARG	1	0.905	1.000	1.979	6.813	-2.859	13.759	-1.942	-2.145	0.002
6	A	30	PHE	0	0.039	-0.003	5.463	0.501	0.501	0.000	0.000	0.000	0.000
7	A	31	MET	0	-0.024	0.004	7.412	0.296	0.296	0.000	0.000	0.000	0.000
8	A	32	TRP	0	0.043	0.023	9.194	0.176	0.176	0.000	0.000	0.000	0.000
9	A	33	THR	0	0.003	0.004	10.508	0.085	0.085	0.000	0.000	0.000	0.000
10	A	34	GLY	0	0.026	0.027	11.673	0.096	0.096	0.000	0.000	0.000	0.000
11	A	35	VAL	0	0.009	-0.008	13.465	0.066	0.066	0.000	0.000	0.000	0.000
12	A	36	ALA	0	0.035	0.023	15.062	0.043	0.043	0.000	0.000	0.000	0.000
13	A	37	LEU	0	-0.011	-0.005	16.237	0.039	0.039	0.000	0.000	0.000	0.000
14	A	38	ILE	0	-0.015	-0.015	16.532	0.029	0.029	0.000	0.000	0.000	0.000
15	A	39	LEU	0	0.029	0.020	19.475	0.020	0.020	0.000	0.000	0.000	0.000
16	A	40	TYR	0	0.024	0.000	20.891	0.021	0.021	0.000	0.000	0.000	0.000
17	A	41	TYR	0	-0.046	-0.060	20.465	0.014	0.014	0.000	0.000	0.000	0.000
18	A	42	VAL	0	0.020	0.024	23.933	0.011	0.011	0.000	0.000	0.000	0.000
19	A	43	LEU	0	-0.022	-0.018	24.089	0.010	0.010	0.000	0.000	0.000	0.000
20	A	44	ALA	0	-0.037	-0.019	26.859	0.008	0.008	0.000	0.000	0.000	0.000
21	A	45	GLU	-1	-0.966	-0.979	28.495	-0.071	-0.071	0.000	0.000	0.000	0.000
22	A	46	ILE	0	-0.034	-0.001	29.535	0.006	0.006	0.000	0.000	0.000	0.000
23	A	47	PRO	0	0.008	0.003	32.063	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	48	VAL	0	-0.057	-0.022	35.252	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	49	TYR	0	0.010	0.005	37.449	0.002	0.002	0.000	0.000	0.000	0.000
26	A	50	GLY	0	0.016	0.013	40.534	0.002	0.002	0.000	0.000	0.000	0.000
27	A	51	ILE	0	0.061	0.014	39.422	0.001	0.001	0.000	0.000	0.000	0.000
28	A	52	PRO	0	-0.062	-0.017	42.739	0.001	0.001	0.000	0.000	0.000	0.000
29	A	53	GLU	-1	-0.943	-0.955	44.389	-0.029	-0.029	0.000	0.000	0.000	0.000
30	A	54	ARG	1	0.938	0.961	43.521	0.026	0.026	0.000	0.000	0.000	0.000
31	A	55	ILE	0	-0.021	-0.002	39.448	0.000	0.000	0.000	0.000	0.000	0.000
32	A	56	GLN	0	-0.036	-0.018	42.499	0.002	0.002	0.000	0.000	0.000	0.000
33	A	57	ASP	-1	-0.823	-0.904	37.039	-0.050	-0.050	0.000	0.000	0.000	0.000
34	A	58	TYR	0	-0.001	0.012	39.692	0.003	0.003	0.000	0.000	0.000	0.000
35	A	59	PHE	0	-0.044	-0.018	33.379	0.002	0.002	0.000	0.000	0.000	0.000
36	A	60	GLN	0	0.055	0.033	37.191	0.001	0.001	0.000	0.000	0.000	0.000
37	A	61	PHE	0	-0.006	0.002	33.859	0.000	0.000	0.000	0.000	0.000	0.000
38	A	62	LEU	0	0.036	-0.024	33.898	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	63	ARG	1	0.791	0.908	31.865	0.058	0.058	0.000	0.000	0.000	0.000
40	A	64	VAL	0	-0.032	-0.008	29.702	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	65	VAL	0	0.002	-0.006	28.054	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	66	LEU	0	-0.007	-0.009	27.956	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	67	ALA	0	0.015	0.026	25.728	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	68	GLY	0	0.049	0.020	26.998	0.006	0.006	0.000	0.000	0.000	0.000
45	A	69	ARG	1	0.920	0.954	28.796	0.064	0.064	0.000	0.000	0.000	0.000
46	A	70	ASN	0	-0.006	-0.017	31.685	0.002	0.002	0.000	0.000	0.000	0.000
47	A	71	GLY	0	0.030	0.005	35.360	0.002	0.002	0.000	0.000	0.000	0.000
48	A	72	SER	0	-0.010	0.011	31.596	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	73	ILE	0	0.053	0.015	29.143	0.001	0.001	0.000	0.000	0.000	0.000
50	A	74	LEU	0	-0.004	0.006	26.147	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	75	THR	0	-0.049	-0.014	30.362	0.003	0.003	0.000	0.000	0.000	0.000
52	A	76	LEU	0	0.005	0.002	31.998	0.004	0.004	0.000	0.000	0.000	0.000
53	A	77	GLY	0	0.039	0.024	28.238	0.001	0.001	0.000	0.000	0.000	0.000
54	A	78	ILE	0	-0.018	-0.011	24.588	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	79	GLY	0	0.002	0.019	27.818	0.002	0.002	0.000	0.000	0.000	0.000
56	A	80	PRO	0	0.042	0.019	30.011	0.002	0.002	0.000	0.000	0.000	0.000
57	A	81	ILE	0	-0.019	-0.015	24.599	0.000	0.000	0.000	0.000	0.000	0.000
58	A	82	VAL	0	-0.014	-0.025	27.917	0.002	0.002	0.000	0.000	0.000	0.000
59	A	83	THR	0	-0.010	-0.012	29.936	0.003	0.003	0.000	0.000	0.000	0.000
60	A	84	ALA	0	-0.025	-0.009	30.557	0.004	0.004	0.000	0.000	0.000	0.000
61	A	85	GLY	0	0.021	0.006	29.746	0.003	0.003	0.000	0.000	0.000	0.000
62	A	86	ILE	0	0.000	0.005	30.653	0.004	0.004	0.000	0.000	0.000	0.000
63	A	87	ILE	0	0.018	0.009	33.672	0.004	0.004	0.000	0.000	0.000	0.000
64	A	88	LEU	0	-0.065	-0.014	30.571	0.002	0.002	0.000	0.000	0.000	0.000
65	A	89	GLN	0	-0.059	-0.050	30.853	0.002	0.002	0.000	0.000	0.000	0.000
66	A	90	LEU	0	-0.077	-0.018	34.438	0.004	0.004	0.000	0.000	0.000	0.000
67	A	91	NME	0	0.012	0.020	37.863	0.002	0.002	0.000	0.000	0.000	0.000
68	A	113	ACE	0	0.012	-0.005	33.802	0.000	0.000	0.000	0.000	0.000	0.000
69	A	114	GLN	0	0.014	-0.014	28.575	0.002	0.002	0.000	0.000	0.000	0.000
70	A	115	ARG	1	1.036	1.023	23.447	0.139	0.139	0.000	0.000	0.000	0.000
71	A	116	VAL	0	0.030	-0.002	29.249	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	117	PHE	0	0.062	0.052	32.598	0.003	0.003	0.000	0.000	0.000	0.000
73	A	118	SER	0	0.093	0.038	29.515	0.002	0.002	0.000	0.000	0.000	0.000
74	A	119	VAL	0	-0.010	0.002	30.137	0.001	0.001	0.000	0.000	0.000	0.000
75	A	120	PHE	0	-0.008	-0.007	32.381	0.003	0.003	0.000	0.000	0.000	0.000
76	A	121	MET	0	0.029	0.019	33.520	0.004	0.004	0.000	0.000	0.000	0.000
77	A	122	CYS	0	-0.084	-0.020	31.131	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	123	PHE	0	-0.006	-0.015	33.861	0.002	0.002	0.000	0.000	0.000	0.000
79	A	124	PHE	0	-0.024	-0.013	37.390	0.004	0.004	0.000	0.000	0.000	0.000
80	A	125	GLU	-1	-0.855	-0.955	34.684	-0.059	-0.059	0.000	0.000	0.000	0.000
81	A	126	ALA	0	-0.015	-0.010	36.791	0.002	0.002	0.000	0.000	0.000	0.000
82	A	127	ALA	0	-0.002	0.008	38.393	0.003	0.003	0.000	0.000	0.000	0.000
83	A	128	VAL	0	0.061	0.030	40.573	0.003	0.003	0.000	0.000	0.000	0.000
84	A	129	TRP	0	-0.062	-0.038	36.946	0.002	0.002	0.000	0.000	0.000	0.000
85	A	130	ILE	0	-0.027	-0.041	41.197	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	131	LEU	0	-0.031	-0.003	44.108	0.002	0.002	0.000	0.000	0.000	0.000
87	A	132	GLY	0	-0.032	0.013	45.959	0.002	0.002	0.000	0.000	0.000	0.000
88	A	133	GLY	0	0.045	0.027	47.107	0.000	0.000	0.000	0.000	0.000	0.000
89	A	134	ALA	0	-0.036	-0.021	42.041	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	135	PHE	0	0.052	0.007	38.336	0.000	0.000	0.000	0.000	0.000	0.000
91	A	136	GLY	0	0.043	0.024	44.595	0.001	0.001	0.000	0.000	0.000	0.000
92	A	137	ARG	1	0.788	0.870	45.219	0.036	0.036	0.000	0.000	0.000	0.000
93	A	138	VAL	0	0.027	0.031	48.375	0.001	0.001	0.000	0.000	0.000	0.000
94	A	139	GLY	0	0.056	0.019	49.050	0.001	0.001	0.000	0.000	0.000	0.000
95	A	140	VAL	0	-0.067	-0.038	50.861	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	141	ASP	-1	-0.815	-0.871	51.000	-0.031	-0.031	0.000	0.000	0.000	0.000
97	A	142	VAL	0	0.039	0.016	50.870	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	143	THR	0	-0.028	-0.034	46.934	0.000	0.000	0.000	0.000	0.000	0.000
99	A	144	TYR	0	-0.069	-0.054	48.358	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	145	ALA	0	0.031	0.005	49.110	0.001	0.001	0.000	0.000	0.000	0.000
101	A	146	ILE	0	0.006	0.004	44.013	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	147	ALA	0	0.006	-0.002	44.538	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	148	VAL	0	0.034	0.028	43.445	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	149	LEU	0	0.012	-0.001	40.636	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	150	MET	0	-0.040	-0.007	39.748	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	151	ILE	0	0.016	-0.003	38.565	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	152	LEU	0	-0.003	0.020	37.042	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	153	GLN	0	0.030	-0.015	35.075	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	154	LEU	0	-0.031	-0.001	33.785	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	155	ALA	0	0.020	0.029	33.964	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	156	MET	0	-0.033	-0.030	30.593	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	157	GLY	0	0.057	0.038	29.679	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	158	GLY	0	0.008	0.003	28.491	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	159	ILE	0	0.004	-0.014	27.511	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	160	VAL	0	-0.018	-0.020	25.425	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	161	LEU	0	-0.004	0.010	23.319	-0.018	-0.018	0.000	0.000	0.000	0.000
117	A	162	ILE	0	0.000	0.003	22.607	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	163	ILE	0	-0.024	0.005	21.378	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	164	LEU	0	-0.029	-0.010	18.736	-0.028	-0.028	0.000	0.000	0.000	0.000
120	A	165	ASP	-1	-0.888	-0.972	18.034	-0.221	-0.221	0.000	0.000	0.000	0.000
121	A	166	GLU	-1	-0.951	-0.968	18.108	-0.209	-0.209	0.000	0.000	0.000	0.000
122	A	167	LEU	0	-0.081	-0.036	15.025	-0.027	-0.027	0.000	0.000	0.000	0.000
123	A	168	VAL	0	-0.052	-0.036	13.506	-0.073	-0.073	0.000	0.000	0.000	0.000
124	A	169	SER	0	-0.025	-0.003	13.340	-0.049	-0.049	0.000	0.000	0.000	0.000
125	A	170	LYS	1	0.904	0.951	13.068	0.300	0.300	0.000	0.000	0.000	0.000
126	A	171	TRP	0	-0.041	-0.009	11.334	-0.036	-0.036	0.000	0.000	0.000	0.000
127	A	172	GLY	0	0.025	0.011	9.087	-0.128	-0.128	0.000	0.000	0.000	0.000
128	A	173	ILE	0	-0.061	-0.017	7.057	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	174	GLY	0	0.055	0.021	9.880	0.079	0.079	0.000	0.000	0.000	0.000
130	A	175	SER	0	0.039	0.034	13.331	-0.014	-0.014	0.000	0.000	0.000	0.000
131	A	176	GLY	0	0.087	0.041	16.772	0.000	0.000	0.000	0.000	0.000	0.000
132	A	177	ILE	0	-0.013	-0.009	18.494	0.015	0.015	0.000	0.000	0.000	0.000
133	A	178	SER	0	-0.014	-0.031	18.346	0.010	0.010	0.000	0.000	0.000	0.000
134	A	179	LEU	0	0.017	0.023	15.030	0.015	0.015	0.000	0.000	0.000	0.000
135	A	180	PHE	0	0.019	-0.005	18.482	0.013	0.013	0.000	0.000	0.000	0.000
136	A	181	ILE	0	-0.024	-0.006	21.933	0.012	0.012	0.000	0.000	0.000	0.000
137	A	182	ALA	0	0.021	0.012	19.745	0.011	0.011	0.000	0.000	0.000	0.000
138	A	183	ALA	0	0.017	0.025	20.290	0.012	0.012	0.000	0.000	0.000	0.000
139	A	184	GLY	0	0.039	0.030	21.716	0.010	0.010	0.000	0.000	0.000	0.000
140	A	185	VAL	0	-0.002	0.009	24.837	0.009	0.009	0.000	0.000	0.000	0.000
141	A	186	SER	0	-0.002	-0.014	21.759	0.009	0.009	0.000	0.000	0.000	0.000
142	A	187	GLN	0	0.000	0.007	23.913	0.005	0.005	0.000	0.000	0.000	0.000
143	A	188	THR	0	-0.074	-0.023	25.686	0.008	0.008	0.000	0.000	0.000	0.000
144	A	189	ILE	0	0.046	0.033	25.858	0.005	0.005	0.000	0.000	0.000	0.000
145	A	190	LEU	0	0.024	0.008	23.969	0.005	0.005	0.000	0.000	0.000	0.000
146	A	191	THR	0	-0.028	-0.027	27.547	0.004	0.004	0.000	0.000	0.000	0.000
147	A	192	ARG	1	0.969	0.981	29.974	0.039	0.039	0.000	0.000	0.000	0.000
148	A	193	SER	0	-0.008	0.000	30.118	0.005	0.005	0.000	0.000	0.000	0.000
149	A	194	LEU	0	-0.057	-0.045	27.858	0.004	0.004	0.000	0.000	0.000	0.000
150	A	195	ASN	0	0.061	0.026	31.133	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	196	PRO	0	-0.002	-0.020	31.932	0.002	0.002	0.000	0.000	0.000	0.000
152	A	197	LEU	0	-0.004	0.020	34.336	0.002	0.002	0.000	0.000	0.000	0.000
153	A	198	THR	0	-0.026	-0.039	37.429	0.000	0.000	0.000	0.000	0.000	0.000
154	A	199	ASP	-1	-0.841	-0.913	39.748	-0.033	-0.033	0.000	0.000	0.000	0.000
155	A	200	PRO	0	-0.060	-0.026	41.934	0.001	0.001	0.000	0.000	0.000	0.000
156	A	201	ASN	0	-0.025	0.005	41.455	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	202	ILE	0	-0.014	0.000	44.490	0.001	0.001	0.000	0.000	0.000	0.000
158	A	203	ILE	0	-0.016	-0.026	47.368	0.000	0.000	0.000	0.000	0.000	0.000
159	A	204	ASP	-1	-0.849	-0.922	49.642	-0.014	-0.014	0.000	0.000	0.000	0.000
160	A	205	PRO	0	-0.085	-0.025	46.541	0.000	0.000	0.000	0.000	0.000	0.000
161	A	206	LEU	0	0.036	-0.002	49.426	0.000	0.000	0.000	0.000	0.000	0.000
162	A	207	THR	0	-0.055	-0.049	47.779	0.001	0.001	0.000	0.000	0.000	0.000
163	A	208	GLY	0	0.017	0.031	50.667	0.000	0.000	0.000	0.000	0.000	0.000
164	A	209	GLN	0	-0.015	-0.024	47.773	0.000	0.000	0.000	0.000	0.000	0.000
165	A	210	PRO	0	-0.022	-0.034	44.483	0.000	0.000	0.000	0.000	0.000	0.000
166	A	211	ALA	0	0.051	0.055	44.233	0.000	0.000	0.000	0.000	0.000	0.000
167	A	212	ILE	0	-0.050	-0.019	37.858	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	213	VAL	0	0.045	0.032	35.686	0.001	0.001	0.000	0.000	0.000	0.000
169	A	214	GLY	0	-0.046	-0.031	35.021	0.000	0.000	0.000	0.000	0.000	0.000
170	A	215	ALA	0	0.055	0.040	35.417	0.002	0.002	0.000	0.000	0.000	0.000
171	A	216	ILE	0	0.002	-0.018	31.847	0.002	0.002	0.000	0.000	0.000	0.000
172	A	217	PRO	0	-0.019	-0.004	34.299	0.002	0.002	0.000	0.000	0.000	0.000
173	A	218	TYR	0	0.028	0.022	37.316	0.002	0.002	0.000	0.000	0.000	0.000
174	A	219	PHE	0	0.001	-0.011	38.048	0.002	0.002	0.000	0.000	0.000	0.000
175	A	220	ILE	0	-0.004	-0.006	35.698	0.001	0.001	0.000	0.000	0.000	0.000
176	A	221	GLN	0	0.003	-0.003	40.291	0.001	0.001	0.000	0.000	0.000	0.000
177	A	222	HIS	1	0.793	0.858	42.858	0.011	0.011	0.000	0.000	0.000	0.000
178	A	223	ILE	0	0.016	0.025	42.406	0.001	0.001	0.000	0.000	0.000	0.000
179	A	224	LEU	0	-0.071	-0.020	42.564	0.001	0.001	0.000	0.000	0.000	0.000
180	A	225	LYS	1	0.866	0.937	46.351	0.008	0.008	0.000	0.000	0.000	0.000
181	A	226	GLY	0	0.029	0.025	47.910	0.000	0.000	0.000	0.000	0.000	0.000
182	A	227	ASP	-1	-0.855	-0.906	47.747	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	228	LEU	0	0.049	0.013	45.651	0.000	0.000	0.000	0.000	0.000	0.000
184	A	229	TRP	0	-0.099	-0.052	45.859	0.000	0.000	0.000	0.000	0.000	0.000
185	A	230	GLY	0	0.075	0.055	43.322	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	231	ALA	0	0.028	-0.005	41.898	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	232	ILE	0	-0.014	-0.024	42.248	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	233	TYR	0	-0.011	0.005	40.416	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	234	ARG	1	0.820	0.922	42.220	0.013	0.013	0.000	0.000	0.000	0.000
190	A	235	GLY	0	0.070	-0.002	45.680	0.000	0.000	0.000	0.000	0.000	0.000
191	A	236	GLY	0	-0.004	0.014	43.241	0.000	0.000	0.000	0.000	0.000	0.000
192	A	237	SER	0	-0.020	-0.007	40.888	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	238	ALA	0	0.038	0.007	40.458	0.001	0.001	0.000	0.000	0.000	0.000
194	A	239	PRO	0	-0.033	-0.021	36.075	0.001	0.001	0.000	0.000	0.000	0.000
195	A	240	ASP	-1	-0.707	-0.825	38.258	-0.014	-0.014	0.000	0.000	0.000	0.000
196	A	241	MET	0	-0.039	-0.012	36.016	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	242	LEU	0	-0.020	-0.020	37.482	0.001	0.001	0.000	0.000	0.000	0.000
198	A	243	SER	0	0.057	0.052	36.276	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	244	VAL	0	0.002	0.004	32.124	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	245	VAL	0	0.001	0.006	32.792	0.001	0.001	0.000	0.000	0.000	0.000
201	A	246	ALA	0	0.046	0.044	34.001	0.001	0.001	0.000	0.000	0.000	0.000
202	A	247	THR	0	-0.030	-0.038	29.306	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	248	ILE	0	-0.005	0.008	29.295	0.000	0.000	0.000	0.000	0.000	0.000
204	A	249	VAL	0	-0.003	-0.005	30.263	0.003	0.003	0.000	0.000	0.000	0.000
205	A	250	VAL	0	0.003	-0.017	30.657	0.001	0.001	0.000	0.000	0.000	0.000
206	A	251	PHE	0	-0.038	-0.021	22.327	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	252	PHE	0	0.005	-0.004	26.951	0.002	0.002	0.000	0.000	0.000	0.000
208	A	253	ILE	0	-0.020	0.004	29.074	0.003	0.003	0.000	0.000	0.000	0.000
209	A	254	VAL	0	0.009	-0.008	25.805	0.001	0.001	0.000	0.000	0.000	0.000
210	A	255	VAL	0	0.036	0.028	23.242	0.000	0.000	0.000	0.000	0.000	0.000
211	A	256	TYR	0	-0.013	0.000	25.620	0.003	0.003	0.000	0.000	0.000	0.000
212	A	257	PHE	0	0.000	-0.026	28.260	0.002	0.002	0.000	0.000	0.000	0.000
213	A	258	GLU	-1	-0.879	-0.948	22.664	-0.024	-0.024	0.000	0.000	0.000	0.000
214	A	259	SER	0	-0.094	-0.035	23.937	0.005	0.005	0.000	0.000	0.000	0.000
215	A	260	MET	0	-0.017	0.004	24.978	0.005	0.005	0.000	0.000	0.000	0.000
216	A	261	ARG	1	0.814	0.901	20.532	-0.034	-0.034	0.000	0.000	0.000	0.000
217	A	262	VAL	0	0.010	0.013	27.561	0.002	0.002	0.000	0.000	0.000	0.000
218	A	263	GLU	-1	-0.930	-0.969	28.230	0.035	0.035	0.000	0.000	0.000	0.000
219	A	264	ILE	0	0.000	-0.001	29.329	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	265	NME	0	0.004	-0.001	29.393	0.003	0.003	0.000	0.000	0.000	0.000
221	A	276	ACE	0	0.016	0.000	26.417	0.001	0.001	0.000	0.000	0.000	0.000
222	A	277	TYR	0	-0.079	-0.038	25.507	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	278	PRO	0	0.012	0.020	22.724	0.000	0.000	0.000	0.000	0.000	0.000
224	A	279	ILE	0	-0.118	0.074	25.929	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	280	ARG	1	0.879	0.906	20.194	0.011	0.011	0.000	0.000	0.000	0.000
226	A	281	PHE	0	0.130	0.100	26.797	0.001	0.001	0.000	0.000	0.000	0.000
227	A	282	LEU	0	0.059	0.050	27.178	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	283	TYR	0	-0.076	-0.020	27.521	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	284	VAL	0	0.027	0.022	27.966	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	285	SER	0	-0.007	-0.013	25.726	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	286	ASN	0	0.045	0.000	25.894	0.007	0.007	0.000	0.000	0.000	0.000
232	A	287	ILE	0	0.003	0.020	28.369	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	288	PRO	0	0.006	0.008	30.621	0.000	0.000	0.000	0.000	0.000	0.000
234	A	289	ILE	0	0.032	0.017	31.786	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	290	ILE	0	-0.012	-0.007	29.664	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	291	LEU	0	0.028	0.018	32.991	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	292	THR	0	-0.044	-0.008	35.372	0.001	0.001	0.000	0.000	0.000	0.000
238	A	293	PHE	0	0.024	0.004	34.523	0.001	0.001	0.000	0.000	0.000	0.000
239	A	294	ALA	0	0.003	0.016	35.557	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	295	LEU	0	-0.026	-0.014	37.433	0.001	0.001	0.000	0.000	0.000	0.000
241	A	296	TYR	0	-0.008	-0.013	40.498	0.001	0.001	0.000	0.000	0.000	0.000
242	A	297	ALA	0	0.004	0.014	39.375	0.001	0.001	0.000	0.000	0.000	0.000
243	A	298	ASN	0	0.010	0.001	39.956	0.000	0.000	0.000	0.000	0.000	0.000
244	A	299	ILE	0	-0.022	-0.008	43.258	0.001	0.001	0.000	0.000	0.000	0.000
245	A	300	GLN	0	0.021	0.000	43.806	0.003	0.003	0.000	0.000	0.000	0.000
246	A	301	LEU	0	-0.023	0.002	43.097	0.000	0.000	0.000	0.000	0.000	0.000
247	A	302	TRP	0	-0.001	-0.040	43.861	0.000	0.000	0.000	0.000	0.000	0.000
248	A	303	ALA	0	-0.009	0.004	48.715	0.001	0.001	0.000	0.000	0.000	0.000
249	A	304	ARG	1	0.972	0.998	47.453	0.032	0.032	0.000	0.000	0.000	0.000
250	A	305	VAL	0	-0.036	-0.023	49.209	0.001	0.001	0.000	0.000	0.000	0.000
251	A	306	LEU	0	-0.028	-0.024	52.034	0.001	0.001	0.000	0.000	0.000	0.000
252	A	307	ASP	-1	-0.866	-0.932	54.216	-0.019	-0.019	0.000	0.000	0.000	0.000
253	A	308	ARG	1	0.937	0.992	54.696	0.021	0.021	0.000	0.000	0.000	0.000
254	A	309	LEU	0	-0.057	-0.050	54.637	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	310	GLY	0	0.000	0.021	57.515	0.001	0.001	0.000	0.000	0.000	0.000
256	A	311	HIS	0	0.011	0.006	59.325	0.001	0.001	0.000	0.000	0.000	0.000
257	A	312	PRO	0	0.060	0.023	56.791	0.000	0.000	0.000	0.000	0.000	0.000
258	A	313	TRP	0	-0.065	-0.023	55.720	0.001	0.001	0.000	0.000	0.000	0.000
259	A	314	LEU	0	0.015	0.006	50.154	0.001	0.001	0.000	0.000	0.000	0.000
260	A	315	GLY	0	-0.011	-0.023	53.307	0.000	0.000	0.000	0.000	0.000	0.000
261	A	316	ARG	1	0.900	0.963	54.783	0.015	0.015	0.000	0.000	0.000	0.000
262	A	317	PHE	0	-0.008	0.003	48.527	0.000	0.000	0.000	0.000	0.000	0.000
263	A	318	ASP	-1	-0.881	-0.939	54.796	-0.019	-0.019	0.000	0.000	0.000	0.000
264	A	319	PRO	0	-0.005	-0.010	55.896	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	320	THR	0	-0.016	-0.010	57.470	0.001	0.001	0.000	0.000	0.000	0.000
266	A	321	THR	0	-0.010	-0.021	53.856	0.000	0.000	0.000	0.000	0.000	0.000
267	A	322	GLY	0	0.022	0.033	53.450	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	323	SER	0	-0.041	-0.037	49.962	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	324	PRO	0	0.034	0.030	50.473	0.001	0.001	0.000	0.000	0.000	0.000
270	A	325	ILE	0	-0.018	-0.003	50.396	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	326	SER	0	0.008	-0.012	53.314	0.001	0.001	0.000	0.000	0.000	0.000
272	A	327	GLY	0	0.007	-0.003	54.930	0.000	0.000	0.000	0.000	0.000	0.000
273	A	328	PHE	0	-0.013	0.002	48.771	0.001	0.001	0.000	0.000	0.000	0.000
274	A	329	VAL	0	0.048	0.015	48.540	0.000	0.000	0.000	0.000	0.000	0.000
275	A	330	LEU	0	-0.023	-0.009	48.704	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	331	TYR	0	-0.054	-0.018	49.172	0.001	0.001	0.000	0.000	0.000	0.000
277	A	332	VAL	0	0.014	0.014	43.735	0.000	0.000	0.000	0.000	0.000	0.000
278	A	333	ILE	0	-0.004	-0.016	40.539	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	334	PRO	0	-0.025	0.012	42.913	0.001	0.001	0.000	0.000	0.000	0.000
280	A	335	PRO	0	0.007	-0.012	44.219	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	336	ARG	1	0.972	0.999	36.721	0.033	0.033	0.000	0.000	0.000	0.000
282	A	337	ASN	0	-0.016	-0.022	43.175	0.001	0.001	0.000	0.000	0.000	0.000
283	A	338	ILE	0	0.061	0.039	43.979	0.000	0.000	0.000	0.000	0.000	0.000
284	A	339	PHE	0	0.023	-0.002	45.982	0.001	0.001	0.000	0.000	0.000	0.000
285	A	340	SER	0	0.086	0.056	47.118	0.000	0.000	0.000	0.000	0.000	0.000
286	A	341	VAL	0	-0.077	-0.030	45.674	0.000	0.000	0.000	0.000	0.000	0.000
287	A	342	ILE	0	-0.051	-0.019	48.921	0.001	0.001	0.000	0.000	0.000	0.000
288	A	343	ASP	-1	-0.906	-0.960	51.799	-0.012	-0.012	0.000	0.000	0.000	0.000
289	A	344	ASN	0	-0.071	-0.048	52.482	0.001	0.001	0.000	0.000	0.000	0.000
290	A	345	PRO	0	0.044	0.033	51.058	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	346	VAL	0	0.026	0.008	51.192	0.000	0.000	0.000	0.000	0.000	0.000
292	A	347	ARG	1	0.938	0.958	50.587	0.015	0.015	0.000	0.000	0.000	0.000
293	A	348	ALA	0	0.044	0.039	47.286	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	349	ILE	0	0.022	0.001	46.709	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	350	VAL	0	-0.011	0.012	47.962	0.000	0.000	0.000	0.000	0.000	0.000
296	A	351	TYR	0	0.043	0.030	40.489	0.000	0.000	0.000	0.000	0.000	0.000
297	A	352	LEU	0	-0.011	0.011	41.895	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	353	ILE	0	-0.021	-0.023	43.436	0.000	0.000	0.000	0.000	0.000	0.000
299	A	354	LEU	0	-0.022	-0.011	44.741	0.000	0.000	0.000	0.000	0.000	0.000
300	A	355	THR	0	0.023	-0.003	38.993	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	356	VAL	0	0.040	0.020	40.268	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	357	ILE	0	-0.052	-0.011	41.218	0.000	0.000	0.000	0.000	0.000	0.000
303	A	358	PHE	0	0.049	-0.016	40.949	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	359	SER	0	-0.019	0.012	36.974	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	360	LEU	0	-0.015	-0.017	37.712	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	361	LEU	0	-0.042	0.002	39.822	0.000	0.000	0.000	0.000	0.000	0.000
307	A	362	PHE	0	0.020	-0.012	36.368	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	363	GLY	0	-0.013	-0.004	35.044	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	364	TYR	0	0.005	-0.021	35.898	0.000	0.000	0.000	0.000	0.000	0.000
310	A	365	LEU	0	-0.002	0.029	38.288	0.000	0.000	0.000	0.000	0.000	0.000
311	A	366	TRP	0	0.026	-0.008	29.043	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	367	VAL	0	-0.091	-0.037	33.091	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	368	GLU	-1	-0.828	-0.929	34.521	-0.014	-0.014	0.000	0.000	0.000	0.000
314	A	369	LEU	0	-0.089	-0.018	35.774	0.000	0.000	0.000	0.000	0.000	0.000
315	A	370	THR	0	-0.004	-0.015	30.276	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	371	GLY	0	-0.003	0.014	30.277	0.001	0.001	0.000	0.000	0.000	0.000
317	A	372	LEU	0	-0.109	-0.076	29.069	0.003	0.003	0.000	0.000	0.000	0.000
318	A	373	ASP	-1	-0.819	-0.881	32.331	-0.013	-0.013	0.000	0.000	0.000	0.000
319	A	374	ALA	0	0.085	0.062	34.128	0.003	0.003	0.000	0.000	0.000	0.000
320	A	375	ARG	1	0.867	0.930	23.865	0.025	0.025	0.000	0.000	0.000	0.000
321	A	376	SER	0	0.019	-0.017	31.343	0.003	0.003	0.000	0.000	0.000	0.000
322	A	377	ILE	0	-0.019	0.020	32.058	0.003	0.003	0.000	0.000	0.000	0.000
323	A	378	ALA	0	0.016	0.010	28.644	0.003	0.003	0.000	0.000	0.000	0.000
324	A	379	ARG	1	0.868	0.907	28.350	-0.008	-0.008	0.000	0.000	0.000	0.000
325	A	380	NME	0	0.047	0.050	31.105	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	387	ACE	0	0.066	0.026	50.879	0.000	0.000	0.000	0.000	0.000	0.000
327	A	388	ILE	0	-0.023	-0.038	46.335	0.001	0.001	0.000	0.000	0.000	0.000
328	A	389	PRO	0	-0.035	-0.025	43.811	0.001	0.001	0.000	0.000	0.000	0.000
329	A	390	GLY	0	0.078	0.027	44.269	0.000	0.000	0.000	0.000	0.000	0.000
330	A	391	PHE	0	0.048	0.020	46.543	0.000	0.000	0.000	0.000	0.000	0.000
331	A	392	ARG	1	0.954	0.981	45.004	-0.008	-0.008	0.000	0.000	0.000	0.000
332	A	393	ARG	1	0.929	0.973	38.086	-0.008	-0.008	0.000	0.000	0.000	0.000
333	A	394	ASP	-1	-0.879	-0.920	40.444	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	395	PRO	0	0.051	0.030	40.611	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	396	ARG	1	0.759	0.871	36.107	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	397	THR	0	-0.004	-0.035	32.942	0.002	0.002	0.000	0.000	0.000	0.000
337	A	398	LEU	0	-0.010	-0.006	35.888	0.000	0.000	0.000	0.000	0.000	0.000
338	A	399	GLU	-1	-0.911	-0.923	38.413	0.005	0.005	0.000	0.000	0.000	0.000
339	A	400	LYN	0	-0.074	0.071	35.771	0.002	0.002	0.000	0.000	0.000	0.000
340	A	401	VAL	0	0.100	0.058	37.021	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	402	LEU	0	-0.007	-0.144	31.919	0.002	0.002	0.000	0.000	0.000	0.000
342	A	403	GLN	0	0.248	-0.162	34.397	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	404	ARG	0	0.031	-0.011	36.087	0.001	0.001	0.000	0.000	0.000	0.000
344	A	405	TYR	0	0.089	-0.168	31.362	0.000	0.000	0.000	0.000	0.000	0.000
345	A	406	ILE	0	-0.029	-0.105	32.178	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	407	PRO	0	-0.236	0.318	34.092	0.000	0.000	0.000	0.000	0.000	0.000
347	A	408	TYR	0	0.070	0.036	36.886	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	409	VAL	0	-0.056	-0.010	31.740	0.000	0.000	0.000	0.000	0.000	0.000
349	A	410	THR	0	-0.016	-0.003	34.038	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	411	PHE	0	-0.004	0.001	35.202	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	412	TRP	0	0.082	0.010	36.120	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	413	GLY	0	-0.001	0.032	32.509	0.000	0.000	0.000	0.000	0.000	0.000
353	A	414	SER	0	-0.015	-0.018	32.272	-0.005	-0.005	0.000	0.000	0.000	0.000
354	A	415	LEU	0	-0.031	-0.005	35.062	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	416	THR	0	-0.026	-0.034	33.802	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	417	VAL	0	0.013	0.020	30.486	0.000	0.000	0.000	0.000	0.000	0.000
357	A	418	ALA	0	0.023	0.009	33.162	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	419	LEU	0	0.011	-0.004	36.351	0.000	0.000	0.000	0.000	0.000	0.000
359	A	420	ILE	0	-0.048	-0.026	32.018	0.000	0.000	0.000	0.000	0.000	0.000
360	A	421	ALA	0	-0.021	0.003	33.588	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	422	VAL	0	0.009	-0.006	34.729	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	423	LEU	0	0.002	-0.010	38.425	0.000	0.000	0.000	0.000	0.000	0.000
363	A	424	ALA	0	0.002	0.008	34.277	0.001	0.001	0.000	0.000	0.000	0.000
364	A	425	ASP	-1	-0.875	-0.946	36.058	-0.027	-0.027	0.000	0.000	0.000	0.000
365	A	426	PHE	0	-0.067	-0.034	37.993	0.001	0.001	0.000	0.000	0.000	0.000
366	A	427	LEU	0	-0.047	-0.028	37.351	0.001	0.001	0.000	0.000	0.000	0.000
367	A	428	GLY	0	0.027	0.040	38.370	0.001	0.001	0.000	0.000	0.000	0.000
368	A	429	ALA	0	-0.041	-0.026	32.925	0.000	0.000	0.000	0.000	0.000	0.000
369	A	430	LEU	0	-0.035	-0.028	31.359	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	431	GLY	0	-0.019	-0.030	29.135	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	432	THR	0	-0.004	-0.008	29.855	-0.004	-0.004	0.000	0.000	0.000	0.000
372	A	433	GLY	0	0.088	0.064	31.608	0.001	0.001	0.000	0.000	0.000	0.000
373	A	434	THR	0	0.035	0.006	30.358	0.000	0.000	0.000	0.000	0.000	0.000
374	A	435	GLY	0	0.039	0.020	28.049	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	436	ILE	0	-0.014	0.026	26.297	-0.006	-0.006	0.000	0.000	0.000	0.000
376	A	437	LEU	0	0.026	0.018	25.543	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	438	LEU	0	-0.043	-0.015	24.965	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	439	THR	0	-0.009	-0.039	21.223	-0.008	-0.008	0.000	0.000	0.000	0.000
379	A	440	VAL	0	-0.030	-0.010	20.726	-0.005	-0.005	0.000	0.000	0.000	0.000
380	A	441	GLY	0	0.095	0.068	20.686	0.002	0.002	0.000	0.000	0.000	0.000
381	A	442	ILE	0	-0.086	-0.046	17.338	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	443	LEU	0	0.013	-0.016	16.354	-0.009	-0.009	0.000	0.000	0.000	0.000
383	A	444	TYR	0	0.036	0.030	15.955	0.015	0.015	0.000	0.000	0.000	0.000
384	A	445	ARG	1	0.957	0.963	16.801	0.059	0.059	0.000	0.000	0.000	0.000
385	A	446	PHE	0	-0.026	0.006	9.703	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	447	TYR	0	-0.013	-0.009	12.046	0.015	0.015	0.000	0.000	0.000	0.000
387	A	448	GLU	-1	-0.862	-0.942	13.213	0.044	0.044	0.000	0.000	0.000	0.000
388	A	449	GLU	-1	-1.017	-1.027	10.861	-0.078	-0.078	0.000	0.000	0.000	0.000
389	A	450	ILE	0	0.020	0.025	7.063	0.021	0.021	0.000	0.000	0.000	0.000
390	A	451	ALA	0	0.010	0.012	9.409	0.109	0.109	0.000	0.000	0.000	0.000
391	A	452	ARG	1	0.906	0.952	12.139	-0.005	-0.005	0.000	0.000	0.000	0.000
392	A	453	GLU	-1	-0.929	-0.961	5.693	0.738	0.738	0.000	0.000	0.000	0.000
393	A	454	GLN	0	0.060	0.019	6.945	0.118	0.118	0.000	0.000	0.000	0.000
394	A	455	ILE	0	-0.082	-0.025	10.050	-0.013	-0.013	0.000	0.000	0.000	0.000
395	A	456	THR	0	-0.074	-0.060	11.659	-0.040	-0.040	0.000	0.000	0.000	0.000
396	A	457	GLU	-1	-0.909	-0.934	8.414	0.717	0.717	0.000	0.000	0.000	0.000
397	A	458	MET	0	0.039	0.012	10.382	-0.046	-0.046	0.000	0.000	0.000	0.000
398	A	459	PHE	0	-0.023	0.002	13.585	-0.042	-0.042	0.000	0.000	0.000	0.000
399	A	460	PRO	0	-0.034	-0.020	13.078	-0.033	-0.033	0.000	0.000	0.000	0.000
400	A	461	ALA	0	-0.016	-0.028	15.320	-0.025	-0.025	0.000	0.000	0.000	0.000
401	A	462	LEU	0	0.061	0.030	16.982	-0.018	-0.018	0.000	0.000	0.000	0.000
402	A	463	ARG	1	0.969	0.988	19.117	-0.095	-0.095	0.000	0.000	0.000	0.000
403	A	464	LYS	1	0.937	0.971	17.450	-0.150	-0.150	0.000	0.000	0.000	0.000
404	A	465	LEU	0	0.027	0.022	20.779	-0.010	-0.010	0.000	0.000	0.000	0.000
405	A	466	PHE	0	-0.033	-0.035	23.059	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	467	GLY	0	-0.077	-0.010	24.938	-0.009	-0.009	0.000	0.000	0.000	0.000
407	A	468	ALA	0	-0.002	-0.005	26.652	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	469	GLY	0	-0.015	-0.019	26.822	-0.006	-0.006	0.000	0.000	0.000	0.000
409	A	470	THR	0	-0.064	-0.033	26.709	0.004	0.004	0.000	0.000	0.000	0.000
410	A	471	NME	0	0.038	0.056	25.064	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:ACE )