FMO DATABASE

FMODB ID: GNQ71

Calculation Name: 4XGJ-A-Xray323

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XGJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q6D0N7

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	406
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5776769.717433
FMO2-HF: Nuclear repulsion	5630109.568068
FMO2-HF: Total energy	-146660.149365
FMO2-MP2: Total energy	-147091.908087

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:8:ACE )

Summations of interaction energy for fragment #1(A:8: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.
-2.296	-0.114	2.938	-2.584	-2.535	-0.008

Interaction energy analysis for fragmet #1(A:8:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.038

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	10	GLN	0	0.017	0.025	3.690	-0.033	1.729	-0.005	-0.820	-0.937	-0.003
4	A	11	VAL	0	0.012	0.005	5.571	0.081	0.081	0.000	0.000	0.000	0.000
5	A	12	LEU	0	-0.005	0.021	8.338	0.065	0.065	0.000	0.000	0.000	0.000
6	A	13	VAL	0	0.006	-0.007	10.964	0.004	0.004	0.000	0.000	0.000	0.000
7	A	14	VAL	0	0.017	0.010	14.267	0.017	0.017	0.000	0.000	0.000	0.000
8	A	15	ALA	0	-0.013	-0.014	16.996	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	16	ASP	-1	-0.793	-0.867	20.352	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	17	ASP	-1	-0.861	-0.950	23.848	-0.034	-0.034	0.000	0.000	0.000	0.000
11	A	18	PHE	0	0.021	0.005	24.092	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	19	THR	0	0.017	0.003	24.843	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	20	GLY	0	0.026	0.028	23.053	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	21	ALA	0	-0.015	-0.019	20.222	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	22	ASN	0	0.007	-0.003	20.222	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	23	ASP	-1	-0.909	-0.947	21.777	-0.099	-0.099	0.000	0.000	0.000	0.000
17	A	24	ALA	0	-0.024	-0.017	16.952	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	25	GLY	0	0.012	0.010	17.560	-0.031	-0.031	0.000	0.000	0.000	0.000
19	A	26	VAL	0	-0.020	-0.016	18.569	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	27	GLY	0	0.056	0.036	19.015	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	28	LEU	0	-0.018	-0.029	12.413	-0.034	-0.034	0.000	0.000	0.000	0.000
22	A	29	ALA	0	0.005	0.004	16.019	-0.033	-0.033	0.000	0.000	0.000	0.000
23	A	30	GLN	0	-0.064	-0.028	18.307	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	31	HIS	0	-0.049	-0.028	15.886	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	32	GLY	0	-0.009	-0.018	15.574	-0.056	-0.056	0.000	0.000	0.000	0.000
26	A	33	ALA	0	-0.028	0.015	13.117	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	34	ARG	1	0.852	0.903	10.710	0.499	0.499	0.000	0.000	0.000	0.000
28	A	35	VAL	0	-0.007	0.008	13.751	-0.026	-0.026	0.000	0.000	0.000	0.000
29	A	36	SER	0	-0.026	-0.007	15.693	0.038	0.038	0.000	0.000	0.000	0.000
30	A	37	VAL	0	0.015	0.003	16.863	0.001	0.001	0.000	0.000	0.000	0.000
31	A	38	VAL	0	-0.005	0.004	17.194	0.004	0.004	0.000	0.000	0.000	0.000
32	A	39	PHE	0	-0.057	-0.042	20.008	0.006	0.006	0.000	0.000	0.000	0.000
33	A	40	ASP	-1	-0.819	-0.900	22.646	0.034	0.034	0.000	0.000	0.000	0.000
34	A	41	VAL	0	0.039	0.005	18.672	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	42	ASN	0	-0.024	-0.011	19.469	0.019	0.019	0.000	0.000	0.000	0.000
36	A	43	THR	0	-0.092	-0.040	21.407	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	44	LEU	0	-0.018	-0.018	14.556	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	45	HIS	0	0.011	0.006	16.282	0.027	0.027	0.000	0.000	0.000	0.000
39	A	46	ALA	0	0.060	0.012	12.206	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	47	ASP	-1	-0.922	-0.955	12.032	-0.038	-0.038	0.000	0.000	0.000	0.000
41	A	48	LEU	0	-0.076	-0.041	14.247	-0.041	-0.041	0.000	0.000	0.000	0.000
42	A	49	LEU	0	-0.072	-0.014	8.739	-0.032	-0.032	0.000	0.000	0.000	0.000
43	A	50	GLY	0	-0.077	-0.003	9.281	-0.111	-0.111	0.000	0.000	0.000	0.000
44	A	51	ASP	-1	-0.817	-0.910	9.289	-0.602	-0.602	0.000	0.000	0.000	0.000
45	A	52	ALA	0	0.030	-0.010	9.069	-0.113	-0.113	0.000	0.000	0.000	0.000
46	A	53	VAL	0	0.031	0.037	11.447	0.050	0.050	0.000	0.000	0.000	0.000
47	A	54	VAL	0	-0.018	-0.007	13.534	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	55	ILE	0	0.019	0.005	16.195	0.014	0.014	0.000	0.000	0.000	0.000
49	A	56	ASN	0	0.021	0.008	18.540	0.000	0.000	0.000	0.000	0.000	0.000
50	A	57	THR	0	0.001	-0.023	20.861	0.004	0.004	0.000	0.000	0.000	0.000
51	A	58	ASP	-1	-0.950	-0.975	23.408	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	59	SER	0	-0.046	-0.045	25.299	0.003	0.003	0.000	0.000	0.000	0.000
53	A	60	ARG	1	0.829	0.904	25.993	0.027	0.027	0.000	0.000	0.000	0.000
54	A	61	ALA	0	0.000	-0.011	28.994	0.001	0.001	0.000	0.000	0.000	0.000
55	A	62	ALA	0	-0.047	-0.007	29.450	0.001	0.001	0.000	0.000	0.000	0.000
56	A	63	ARG	1	0.847	0.897	31.565	-0.027	-0.027	0.000	0.000	0.000	0.000
57	A	64	ASP	-1	-0.783	-0.883	29.591	0.030	0.030	0.000	0.000	0.000	0.000
58	A	65	ASP	-1	-0.791	-0.902	28.281	0.038	0.038	0.000	0.000	0.000	0.000
59	A	66	VAL	0	-0.035	-0.016	27.918	0.005	0.005	0.000	0.000	0.000	0.000
60	A	67	ALA	0	-0.006	-0.002	26.094	0.003	0.003	0.000	0.000	0.000	0.000
61	A	68	SER	0	-0.003	0.005	23.923	0.006	0.006	0.000	0.000	0.000	0.000
62	A	69	GLN	0	0.032	0.011	22.862	0.004	0.004	0.000	0.000	0.000	0.000
63	A	70	ARG	1	0.895	0.940	22.708	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	71	THR	0	-0.035	-0.008	18.843	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	72	ALA	0	0.014	0.003	18.310	0.011	0.011	0.000	0.000	0.000	0.000
66	A	73	ALA	0	-0.022	-0.011	18.077	0.020	0.020	0.000	0.000	0.000	0.000
67	A	74	ALA	0	-0.014	-0.003	17.137	0.010	0.010	0.000	0.000	0.000	0.000
68	A	75	VAL	0	-0.004	-0.003	12.560	0.007	0.007	0.000	0.000	0.000	0.000
69	A	76	ALA	0	0.043	0.024	13.526	0.040	0.040	0.000	0.000	0.000	0.000
70	A	77	ALA	0	-0.016	0.000	15.152	0.026	0.026	0.000	0.000	0.000	0.000
71	A	78	TRP	0	0.020	0.001	6.343	0.078	0.078	0.000	0.000	0.000	0.000
72	A	79	GLN	0	-0.012	-0.024	10.435	0.012	0.012	0.000	0.000	0.000	0.000
73	A	80	ALA	0	-0.042	-0.008	11.555	0.055	0.055	0.000	0.000	0.000	0.000
74	A	81	VAL	0	-0.051	-0.016	12.134	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	82	GLY	0	-0.024	-0.014	9.924	-0.026	-0.026	0.000	0.000	0.000	0.000
76	A	83	GLY	0	-0.029	0.004	7.583	0.192	0.192	0.000	0.000	0.000	0.000
77	A	84	LYS	1	0.959	0.965	2.871	-1.812	-1.543	0.267	-0.215	-0.320	-0.001
78	A	85	GLY	0	-0.027	-0.036	2.731	-0.939	-0.114	0.425	-0.800	-0.449	-0.005
79	A	86	TRP	0	-0.004	0.007	3.481	0.415	0.482	0.024	0.058	-0.149	0.000
80	A	87	ILE	0	0.056	0.029	7.064	-0.032	-0.032	0.000	0.000	0.000	0.000
81	A	88	ILE	0	-0.009	-0.002	10.359	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	89	LYS	1	0.866	0.946	13.540	0.004	0.004	0.000	0.000	0.000	0.000
83	A	90	LYS	1	0.902	0.946	16.874	0.086	0.086	0.000	0.000	0.000	0.000
84	A	91	ILE	0	0.017	-0.002	19.299	0.013	0.013	0.000	0.000	0.000	0.000
85	A	92	ASP	-1	-0.738	-0.833	22.768	-0.042	-0.042	0.000	0.000	0.000	0.000
86	A	93	SER	0	-0.003	-0.004	26.081	0.003	0.003	0.000	0.000	0.000	0.000
87	A	94	THR	0	-0.085	-0.063	26.843	0.001	0.001	0.000	0.000	0.000	0.000
88	A	95	LEU	0	0.020	0.011	27.314	0.004	0.004	0.000	0.000	0.000	0.000
89	A	96	ARG	1	0.883	0.922	29.147	0.031	0.031	0.000	0.000	0.000	0.000
90	A	97	GLY	0	0.056	0.022	28.431	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	98	ASN	0	-0.040	-0.007	27.191	0.003	0.003	0.000	0.000	0.000	0.000
92	A	99	LEU	0	0.011	0.004	25.078	0.004	0.004	0.000	0.000	0.000	0.000
93	A	100	GLY	0	0.075	0.031	24.402	0.004	0.004	0.000	0.000	0.000	0.000
94	A	101	ALA	0	0.011	0.007	24.881	0.008	0.008	0.000	0.000	0.000	0.000
95	A	102	GLU	-1	-0.796	-0.884	21.997	0.019	0.019	0.000	0.000	0.000	0.000
96	A	103	VAL	0	-0.011	-0.005	19.987	0.009	0.009	0.000	0.000	0.000	0.000
97	A	104	ALA	0	0.006	0.002	19.887	0.014	0.014	0.000	0.000	0.000	0.000
98	A	105	ALA	0	-0.025	-0.001	20.785	0.015	0.015	0.000	0.000	0.000	0.000
99	A	106	ALA	0	0.016	-0.006	16.288	0.018	0.018	0.000	0.000	0.000	0.000
100	A	107	LEU	0	-0.033	-0.011	15.829	0.025	0.025	0.000	0.000	0.000	0.000
101	A	108	SER	0	-0.059	-0.029	16.637	0.031	0.031	0.000	0.000	0.000	0.000
102	A	109	ALA	0	0.013	0.004	15.907	0.019	0.019	0.000	0.000	0.000	0.000
103	A	110	ALA	0	-0.051	-0.027	12.245	0.041	0.041	0.000	0.000	0.000	0.000
104	A	111	ASP	-1	-0.958	-0.954	12.405	0.349	0.349	0.000	0.000	0.000	0.000
105	A	112	VAL	0	-0.031	-0.002	11.021	0.039	0.039	0.000	0.000	0.000	0.000
106	A	113	PRO	0	0.001	-0.008	14.391	-0.041	-0.041	0.000	0.000	0.000	0.000
107	A	114	VAL	0	0.024	0.023	16.014	-0.023	-0.023	0.000	0.000	0.000	0.000
108	A	115	ALA	0	-0.002	-0.001	15.530	0.017	0.017	0.000	0.000	0.000	0.000
109	A	116	LEU	0	-0.033	-0.012	15.264	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	117	ILE	0	-0.004	-0.014	17.824	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	118	ALA	0	0.042	0.023	19.521	0.000	0.000	0.000	0.000	0.000	0.000
112	A	119	ALA	0	0.027	-0.004	20.904	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	120	ALA	0	-0.017	0.020	23.382	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	121	SER	0	0.020	-0.016	23.555	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	122	PRO	0	0.053	0.032	25.015	0.005	0.005	0.000	0.000	0.000	0.000
116	A	123	THR	0	-0.008	0.007	26.549	0.007	0.007	0.000	0.000	0.000	0.000
117	A	124	LEU	0	0.005	0.008	26.465	0.004	0.004	0.000	0.000	0.000	0.000
118	A	125	GLY	0	0.012	0.008	30.002	0.006	0.006	0.000	0.000	0.000	0.000
119	A	126	ARG	1	0.821	0.920	28.322	0.053	0.053	0.000	0.000	0.000	0.000
120	A	127	VAL	0	0.025	0.013	28.351	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	128	THR	0	-0.043	-0.018	27.217	0.005	0.005	0.000	0.000	0.000	0.000
122	A	129	ARG	1	0.917	0.959	29.219	0.032	0.032	0.000	0.000	0.000	0.000
123	A	130	GLN	0	-0.016	-0.014	31.670	0.002	0.002	0.000	0.000	0.000	0.000
124	A	131	GLY	0	0.066	0.048	29.276	0.003	0.003	0.000	0.000	0.000	0.000
125	A	132	GLU	-1	-0.900	-0.947	30.363	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	133	VAL	0	-0.005	0.005	28.786	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	134	TRP	0	-0.029	-0.030	31.426	0.003	0.003	0.000	0.000	0.000	0.000
128	A	135	VAL	0	0.006	-0.008	32.653	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	136	ASN	0	-0.025	-0.019	34.650	0.000	0.000	0.000	0.000	0.000	0.000
130	A	137	GLY	0	-0.018	-0.006	36.824	0.002	0.002	0.000	0.000	0.000	0.000
131	A	138	ARG	1	0.968	0.994	38.116	0.025	0.025	0.000	0.000	0.000	0.000
132	A	139	ARG	1	0.896	0.945	36.532	0.012	0.012	0.000	0.000	0.000	0.000
133	A	140	LEU	0	0.050	0.017	32.003	0.000	0.000	0.000	0.000	0.000	0.000
134	A	141	THR	0	-0.017	-0.006	35.807	0.000	0.000	0.000	0.000	0.000	0.000
135	A	142	ASP	-1	-0.949	-0.957	38.701	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	143	THR	0	-0.111	-0.069	37.313	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	144	GLU	-1	-0.880	-0.960	39.804	-0.021	-0.021	0.000	0.000	0.000	0.000
138	A	145	PHE	0	-0.046	-0.028	34.012	0.000	0.000	0.000	0.000	0.000	0.000
139	A	146	ALA	0	-0.006	0.009	36.063	0.001	0.001	0.000	0.000	0.000	0.000
140	A	147	SER	0	-0.050	-0.019	38.028	0.003	0.003	0.000	0.000	0.000	0.000
141	A	148	ASP	-1	-0.885	-0.906	38.951	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	149	PRO	0	-0.075	-0.077	38.465	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	150	LYS	1	0.903	0.938	35.929	0.011	0.011	0.000	0.000	0.000	0.000
144	A	151	THR	0	0.019	0.009	32.421	0.002	0.002	0.000	0.000	0.000	0.000
145	A	152	PRO	0	0.015	0.023	35.164	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	153	VAL	0	0.003	0.012	33.237	0.002	0.002	0.000	0.000	0.000	0.000
147	A	154	THR	0	0.019	0.005	35.704	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	155	SER	0	0.027	0.000	34.572	0.000	0.000	0.000	0.000	0.000	0.000
149	A	156	ALA	0	0.019	0.012	33.694	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	157	SER	0	0.026	0.024	32.193	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	158	ILE	0	0.073	0.023	25.603	0.002	0.002	0.000	0.000	0.000	0.000
152	A	159	ALA	0	0.054	0.024	28.719	0.004	0.004	0.000	0.000	0.000	0.000
153	A	160	ALA	0	-0.020	-0.011	29.645	0.004	0.004	0.000	0.000	0.000	0.000
154	A	161	ARG	1	0.784	0.883	29.893	0.001	0.001	0.000	0.000	0.000	0.000
155	A	162	LEU	0	-0.031	-0.013	24.503	0.003	0.003	0.000	0.000	0.000	0.000
156	A	163	ALA	0	0.034	0.013	28.456	0.005	0.005	0.000	0.000	0.000	0.000
157	A	164	GLU	-1	-0.926	-0.942	31.177	0.009	0.009	0.000	0.000	0.000	0.000
158	A	165	GLN	0	-0.057	-0.038	28.787	0.002	0.002	0.000	0.000	0.000	0.000
159	A	166	THR	0	-0.053	-0.019	25.401	0.006	0.006	0.000	0.000	0.000	0.000
160	A	167	ALA	0	0.018	0.008	28.478	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	168	LEU	0	-0.042	-0.018	22.528	0.003	0.003	0.000	0.000	0.000	0.000
162	A	169	PRO	0	0.029	0.022	25.888	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	170	VAL	0	0.018	0.003	25.251	0.004	0.004	0.000	0.000	0.000	0.000
164	A	171	ALA	0	0.007	0.003	25.582	0.000	0.000	0.000	0.000	0.000	0.000
165	A	172	GLU	-1	-0.904	-0.943	25.823	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	173	ILE	0	-0.018	-0.001	23.040	0.001	0.001	0.000	0.000	0.000	0.000
167	A	174	HIS	0	0.005	-0.019	26.891	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	175	LEU	0	-0.023	-0.024	27.587	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	176	ASP	-1	-0.912	-0.957	28.655	-0.033	-0.033	0.000	0.000	0.000	0.000
170	A	177	GLU	-1	-0.880	-0.943	27.106	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	178	VAL	0	-0.043	-0.024	23.260	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	179	ARG	1	0.852	0.897	24.182	0.051	0.051	0.000	0.000	0.000	0.000
173	A	180	GLN	0	-0.028	0.017	26.304	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	181	ALA	0	0.028	-0.003	23.716	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	182	ASN	0	-0.038	-0.021	22.291	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	183	LEU	0	0.067	0.047	20.184	0.010	0.010	0.000	0.000	0.000	0.000
177	A	184	ALA	0	0.059	0.018	17.061	0.009	0.009	0.000	0.000	0.000	0.000
178	A	185	HIS	0	-0.024	-0.004	18.840	0.014	0.014	0.000	0.000	0.000	0.000
179	A	186	ARG	1	0.914	0.962	21.402	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	187	LEU	0	-0.011	-0.019	17.420	0.007	0.007	0.000	0.000	0.000	0.000
181	A	188	GLN	0	-0.016	-0.010	17.179	0.019	0.019	0.000	0.000	0.000	0.000
182	A	189	GLN	0	0.007	0.014	19.750	0.005	0.005	0.000	0.000	0.000	0.000
183	A	190	LEU	0	-0.004	-0.005	22.525	0.004	0.004	0.000	0.000	0.000	0.000
184	A	191	ALA	0	-0.017	-0.018	19.025	0.005	0.005	0.000	0.000	0.000	0.000
185	A	192	ASP	-1	-0.922	-0.958	20.977	0.106	0.106	0.000	0.000	0.000	0.000
186	A	193	GLU	-1	-1.009	-1.006	23.052	0.040	0.040	0.000	0.000	0.000	0.000
187	A	194	GLY	0	-0.028	-0.004	24.063	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	195	THR	0	-0.040	-0.023	23.348	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	196	ARG	1	0.827	0.906	18.578	-0.115	-0.115	0.000	0.000	0.000	0.000
190	A	197	LEU	0	-0.027	-0.013	20.276	0.004	0.004	0.000	0.000	0.000	0.000
191	A	198	ILE	0	0.041	0.019	19.690	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	199	ILE	0	-0.025	-0.004	21.565	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	200	LEU	0	0.000	0.004	20.164	0.000	0.000	0.000	0.000	0.000	0.000
194	A	201	ASP	-1	-0.736	-0.870	24.194	-0.029	-0.029	0.000	0.000	0.000	0.000
195	A	202	THR	0	-0.107	-0.077	23.991	-0.011	-0.011	0.000	0.000	0.000	0.000
196	A	203	ASP	-1	-0.951	-0.974	26.395	-0.048	-0.048	0.000	0.000	0.000	0.000
197	A	204	VAL	0	-0.006	-0.013	26.810	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	205	GLN	0	0.006	-0.014	20.494	0.013	0.013	0.000	0.000	0.000	0.000
199	A	206	ASP	-1	-0.865	-0.936	22.442	-0.126	-0.126	0.000	0.000	0.000	0.000
200	A	207	ASP	-1	-0.748	-0.860	22.672	-0.074	-0.074	0.000	0.000	0.000	0.000
201	A	208	LEU	0	-0.011	-0.009	19.625	0.000	0.000	0.000	0.000	0.000	0.000
202	A	209	THR	0	0.007	0.001	18.138	-0.019	-0.019	0.000	0.000	0.000	0.000
203	A	210	HIS	0	-0.054	-0.009	17.673	-0.028	-0.028	0.000	0.000	0.000	0.000
204	A	211	ILE	0	0.019	0.005	17.342	0.003	0.003	0.000	0.000	0.000	0.000
205	A	212	VAL	0	0.010	0.004	12.682	0.007	0.007	0.000	0.000	0.000	0.000
206	A	213	ASN	0	-0.022	-0.021	13.526	-0.053	-0.053	0.000	0.000	0.000	0.000
207	A	214	ALA	0	-0.018	-0.003	14.483	0.009	0.009	0.000	0.000	0.000	0.000
208	A	215	ALA	0	0.003	-0.002	12.745	0.027	0.027	0.000	0.000	0.000	0.000
209	A	216	ARG	1	0.887	0.938	8.496	0.722	0.722	0.000	0.000	0.000	0.000
210	A	217	ALA	0	-0.041	-0.003	10.589	0.003	0.003	0.000	0.000	0.000	0.000
211	A	218	LEU	0	-0.030	0.003	12.326	0.028	0.028	0.000	0.000	0.000	0.000
212	A	219	PRO	0	-0.034	-0.007	11.054	0.025	0.025	0.000	0.000	0.000	0.000
213	A	220	PHE	0	0.008	-0.007	9.892	0.101	0.101	0.000	0.000	0.000	0.000
214	A	221	ARG	1	0.936	0.974	2.272	-0.168	-0.909	2.227	-0.807	-0.680	0.001
215	A	222	PRO	0	0.003	0.024	9.157	0.025	0.025	0.000	0.000	0.000	0.000
216	A	223	LEU	0	0.002	0.009	11.396	-0.022	-0.022	0.000	0.000	0.000	0.000
217	A	224	LEU	0	0.001	0.006	11.845	-0.024	-0.024	0.000	0.000	0.000	0.000
218	A	225	VAL	0	0.029	0.012	14.480	0.004	0.004	0.000	0.000	0.000	0.000
219	A	226	GLY	0	0.059	0.017	17.887	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	227	SER	0	-0.026	-0.005	19.881	0.000	0.000	0.000	0.000	0.000	0.000
221	A	228	ALA	0	0.015	-0.006	20.025	-0.012	-0.012	0.000	0.000	0.000	0.000
222	A	229	GLY	0	0.085	0.050	20.275	-0.017	-0.017	0.000	0.000	0.000	0.000
223	A	230	LEU	0	0.028	0.025	16.056	-0.019	-0.019	0.000	0.000	0.000	0.000
224	A	231	SER	0	0.005	-0.009	15.668	-0.025	-0.025	0.000	0.000	0.000	0.000
225	A	232	ASP	-1	-0.914	-0.952	15.663	-0.211	-0.211	0.000	0.000	0.000	0.000
226	A	233	ALA	0	-0.030	-0.013	16.887	-0.034	-0.034	0.000	0.000	0.000	0.000
227	A	234	LEU	0	-0.020	-0.012	9.448	-0.034	-0.034	0.000	0.000	0.000	0.000
228	A	235	ALA	0	-0.016	-0.017	12.054	-0.112	-0.112	0.000	0.000	0.000	0.000
229	A	236	THR	0	-0.037	-0.018	13.476	-0.049	-0.049	0.000	0.000	0.000	0.000
230	A	237	ALA	0	-0.021	-0.011	12.072	-0.028	-0.028	0.000	0.000	0.000	0.000
231	A	238	GLN	0	-0.108	-0.050	5.984	-0.016	-0.016	0.000	0.000	0.000	0.000
232	A	239	ASP	-1	-0.977	-0.964	9.837	-0.646	-0.646	0.000	0.000	0.000	0.000
233	A	240	PHE	0	-0.003	0.003	9.050	-0.079	-0.079	0.000	0.000	0.000	0.000
234	A	241	THR	0	-0.029	-0.043	12.325	0.101	0.101	0.000	0.000	0.000	0.000
235	A	242	ARG	1	0.948	1.004	14.730	0.320	0.320	0.000	0.000	0.000	0.000
236	A	243	LYS	1	0.926	0.963	17.132	0.255	0.255	0.000	0.000	0.000	0.000
237	A	244	THR	0	-0.006	0.009	19.530	0.004	0.004	0.000	0.000	0.000	0.000
238	A	245	GLU	-1	-0.914	-0.963	22.761	-0.104	-0.104	0.000	0.000	0.000	0.000
239	A	246	LYS	1	0.916	0.964	24.094	0.092	0.092	0.000	0.000	0.000	0.000
240	A	247	PRO	0	-0.001	0.022	25.422	0.003	0.003	0.000	0.000	0.000	0.000
241	A	248	LEU	0	-0.002	-0.007	27.984	0.011	0.011	0.000	0.000	0.000	0.000
242	A	249	LEU	0	0.039	0.033	30.798	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	250	ALA	0	-0.041	-0.029	33.473	0.005	0.005	0.000	0.000	0.000	0.000
244	A	251	VAL	0	0.021	0.020	35.542	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	252	VAL	0	-0.029	-0.036	37.732	0.003	0.003	0.000	0.000	0.000	0.000
246	A	253	GLY	0	0.051	0.018	40.311	0.000	0.000	0.000	0.000	0.000	0.000
247	A	254	SER	0	-0.062	-0.026	42.895	0.004	0.004	0.000	0.000	0.000	0.000
248	A	255	MET	0	0.026	0.023	42.890	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	256	SER	0	-0.055	-0.022	44.340	0.000	0.000	0.000	0.000	0.000	0.000
250	A	257	ASP	-1	-0.801	-0.931	43.000	-0.058	-0.058	0.000	0.000	0.000	0.000
251	A	258	ILE	0	-0.046	-0.013	40.452	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	259	ALA	0	0.026	0.021	39.620	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	260	GLN	0	0.020	0.011	38.027	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	261	LYS	1	0.928	0.966	36.599	0.058	0.058	0.000	0.000	0.000	0.000
255	A	262	GLN	0	-0.043	-0.016	35.149	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	263	ILE	0	0.012	0.004	33.623	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	264	ALA	0	-0.054	-0.026	32.162	-0.008	-0.008	0.000	0.000	0.000	0.000
258	A	265	ALA	0	0.054	0.020	30.710	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	266	ALA	0	0.007	-0.010	28.838	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	267	ARG	1	0.922	0.963	27.551	0.090	0.090	0.000	0.000	0.000	0.000
261	A	268	LEU	0	-0.054	-0.018	26.261	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	269	ARG	1	0.725	0.834	23.439	0.155	0.155	0.000	0.000	0.000	0.000
263	A	270	SER	0	0.020	0.010	18.288	0.013	0.013	0.000	0.000	0.000	0.000
264	A	271	ASP	-1	-0.773	-0.861	20.821	-0.202	-0.202	0.000	0.000	0.000	0.000
265	A	272	VAL	0	-0.048	-0.017	22.362	0.019	0.019	0.000	0.000	0.000	0.000
266	A	273	THR	0	0.016	0.006	25.547	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	274	LEU	0	-0.088	-0.045	27.893	0.008	0.008	0.000	0.000	0.000	0.000
268	A	275	VAL	0	0.043	0.019	31.485	0.000	0.000	0.000	0.000	0.000	0.000
269	A	276	GLU	-1	-0.912	-0.962	34.092	-0.077	-0.077	0.000	0.000	0.000	0.000
270	A	277	ILE	0	-0.037	-0.017	37.049	0.002	0.002	0.000	0.000	0.000	0.000
271	A	278	ASP	-1	-0.826	-0.943	40.519	-0.047	-0.047	0.000	0.000	0.000	0.000
272	A	279	ILE	0	-0.002	-0.010	43.017	0.002	0.002	0.000	0.000	0.000	0.000
273	A	280	ASN	0	-0.028	-0.011	46.427	0.004	0.004	0.000	0.000	0.000	0.000
274	A	281	ALA	0	-0.023	-0.013	44.607	0.002	0.002	0.000	0.000	0.000	0.000
275	A	282	LEU	0	-0.006	0.003	45.765	0.000	0.000	0.000	0.000	0.000	0.000
276	A	283	PHE	0	-0.041	-0.019	48.221	0.001	0.001	0.000	0.000	0.000	0.000
277	A	284	SER	0	-0.055	-0.006	48.206	0.002	0.002	0.000	0.000	0.000	0.000
278	A	285	PRO	0	0.046	0.000	50.153	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	286	ASP	-1	-0.901	-0.950	45.885	-0.035	-0.035	0.000	0.000	0.000	0.000
280	A	287	SER	0	0.000	0.009	45.627	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	288	SER	0	0.009	0.001	44.928	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	289	THR	0	0.019	0.008	42.223	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	290	VAL	0	0.014	0.000	40.817	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	291	MET	0	-0.016	0.007	40.232	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	292	ALA	0	0.007	-0.002	39.874	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	293	SER	0	0.011	0.008	36.138	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	294	GLN	0	0.068	0.071	35.495	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	295	CYS	0	-0.003	-0.002	35.271	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	296	GLU	-1	-0.908	-0.968	32.154	-0.075	-0.075	0.000	0.000	0.000	0.000
290	A	297	ASP	-1	-0.924	-0.957	31.350	-0.085	-0.085	0.000	0.000	0.000	0.000
291	A	298	ALA	0	-0.027	-0.033	30.446	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	299	LEU	0	-0.016	-0.003	30.493	-0.007	-0.007	0.000	0.000	0.000	0.000
293	A	300	LYS	1	0.931	0.982	27.034	0.077	0.077	0.000	0.000	0.000	0.000
294	A	301	ALA	0	0.025	0.036	26.002	-0.012	-0.012	0.000	0.000	0.000	0.000
295	A	302	LEU	0	-0.004	-0.007	25.647	-0.011	-0.011	0.000	0.000	0.000	0.000
296	A	303	THR	0	-0.045	-0.036	26.272	-0.007	-0.007	0.000	0.000	0.000	0.000
297	A	304	ASN	0	-0.112	-0.067	21.696	-0.015	-0.015	0.000	0.000	0.000	0.000
298	A	305	GLY	0	0.026	0.005	21.353	-0.024	-0.024	0.000	0.000	0.000	0.000
299	A	306	HIS	0	-0.008	0.005	20.431	0.000	0.000	0.000	0.000	0.000	0.000
300	A	307	HIS	0	0.003	-0.003	24.538	0.025	0.025	0.000	0.000	0.000	0.000
301	A	308	CYS	0	0.009	0.020	27.707	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	309	ILE	0	-0.049	-0.027	30.334	0.007	0.007	0.000	0.000	0.000	0.000
303	A	310	ILE	0	0.038	0.024	33.199	0.000	0.000	0.000	0.000	0.000	0.000
304	A	311	ARG	1	0.849	0.924	35.798	0.078	0.078	0.000	0.000	0.000	0.000
305	A	312	THR	0	0.035	0.023	38.649	0.000	0.000	0.000	0.000	0.000	0.000
306	A	313	CYS	0	-0.033	-0.033	40.424	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	314	NME	0	0.029	0.033	42.521	0.002	0.002	0.000	0.000	0.000	0.000
308	A	332	ACE	0	0.016	-0.003	54.895	0.000	0.000	0.000	0.000	0.000	0.000
309	A	333	GLN	0	-0.030	-0.039	55.486	0.002	0.002	0.000	0.000	0.000	0.000
310	A	334	GLN	0	0.094	0.061	56.093	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	335	LEU	0	-0.025	0.001	51.107	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	336	GLY	0	0.029	0.004	50.706	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	337	GLU	-1	-0.871	-0.936	50.595	-0.032	-0.032	0.000	0.000	0.000	0.000
314	A	338	THR	0	0.000	0.001	50.367	0.000	0.000	0.000	0.000	0.000	0.000
315	A	339	ILE	0	-0.008	-0.008	45.942	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	340	SER	0	-0.052	-0.023	46.727	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	341	HIS	0	0.023	0.011	47.432	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	342	TYR	0	-0.019	-0.040	42.203	0.000	0.000	0.000	0.000	0.000	0.000
319	A	343	LEU	0	0.022	0.007	41.204	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	344	GLY	0	0.001	0.007	42.962	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	345	GLU	-1	-0.824	-0.889	44.424	-0.040	-0.040	0.000	0.000	0.000	0.000
322	A	346	LEU	0	0.015	0.004	38.327	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	347	THR	0	-0.012	-0.020	39.202	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	348	ARG	1	0.773	0.854	39.964	0.040	0.040	0.000	0.000	0.000	0.000
325	A	349	SER	0	-0.041	-0.030	40.674	0.001	0.001	0.000	0.000	0.000	0.000
326	A	350	ILE	0	0.004	-0.002	34.995	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	351	VAL	0	-0.034	-0.025	36.581	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	352	GLN	0	-0.028	-0.010	38.093	0.001	0.001	0.000	0.000	0.000	0.000
329	A	353	ALA	0	-0.006	0.016	36.318	0.002	0.002	0.000	0.000	0.000	0.000
330	A	354	LEU	0	-0.059	-0.021	31.831	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	355	NME	0	-0.013	0.004	33.537	0.004	0.004	0.000	0.000	0.000	0.000
332	A	366	ACE	0	-0.012	-0.017	31.660	0.001	0.001	0.000	0.000	0.000	0.000
333	A	367	LEU	0	-0.031	0.002	27.901	-0.008	-0.008	0.000	0.000	0.000	0.000
334	A	368	PRO	0	0.032	0.024	31.329	0.005	0.005	0.000	0.000	0.000	0.000
335	A	369	GLY	0	0.002	-0.028	30.743	0.004	0.004	0.000	0.000	0.000	0.000
336	A	370	GLY	0	-0.020	-0.019	31.627	0.004	0.004	0.000	0.000	0.000	0.000
337	A	371	LEU	0	0.004	0.018	34.342	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	372	TYR	0	0.010	0.004	36.258	0.003	0.003	0.000	0.000	0.000	0.000
339	A	373	LEU	0	0.015	0.024	38.000	0.000	0.000	0.000	0.000	0.000	0.000
340	A	374	SER	0	-0.042	-0.025	41.264	0.001	0.001	0.000	0.000	0.000	0.000
341	A	375	GLY	0	0.050	0.020	42.991	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	376	GLY	0	0.020	-0.016	45.720	0.000	0.000	0.000	0.000	0.000	0.000
343	A	377	ASP	-1	-0.840	-0.925	48.323	-0.043	-0.043	0.000	0.000	0.000	0.000
344	A	378	ILE	0	0.000	-0.001	43.062	0.001	0.001	0.000	0.000	0.000	0.000
345	A	379	ALA	0	-0.019	-0.011	44.920	0.000	0.000	0.000	0.000	0.000	0.000
346	A	380	ILE	0	0.002	0.004	45.910	0.000	0.000	0.000	0.000	0.000	0.000
347	A	381	ALA	0	0.036	0.031	47.995	0.001	0.001	0.000	0.000	0.000	0.000
348	A	382	VAL	0	0.033	0.006	42.128	0.001	0.001	0.000	0.000	0.000	0.000
349	A	383	ALA	0	-0.026	-0.015	45.536	0.000	0.000	0.000	0.000	0.000	0.000
350	A	384	THR	0	-0.028	-0.026	46.530	0.001	0.001	0.000	0.000	0.000	0.000
351	A	385	ALA	0	0.003	0.017	46.217	0.001	0.001	0.000	0.000	0.000	0.000
352	A	386	LEU	0	-0.053	-0.019	41.824	0.000	0.000	0.000	0.000	0.000	0.000
353	A	387	GLY	0	0.027	0.007	45.772	0.000	0.000	0.000	0.000	0.000	0.000
354	A	388	ALA	0	-0.043	-0.017	46.884	0.001	0.001	0.000	0.000	0.000	0.000
355	A	389	THR	0	0.018	0.010	48.828	0.001	0.001	0.000	0.000	0.000	0.000
356	A	390	GLY	0	-0.025	-0.021	50.166	0.001	0.001	0.000	0.000	0.000	0.000
357	A	391	PHE	0	-0.025	-0.004	43.378	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	392	GLN	0	-0.013	-0.002	46.650	0.001	0.001	0.000	0.000	0.000	0.000
359	A	393	ILE	0	0.013	0.008	45.688	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	394	LYS	1	0.898	0.943	42.574	0.045	0.045	0.000	0.000	0.000	0.000
361	A	395	GLY	0	0.015	0.009	43.022	0.001	0.001	0.000	0.000	0.000	0.000
362	A	396	GLN	0	-0.045	-0.030	42.359	0.001	0.001	0.000	0.000	0.000	0.000
363	A	397	ILE	0	0.034	0.028	35.991	0.000	0.000	0.000	0.000	0.000	0.000
364	A	398	ALA	0	0.071	0.017	37.267	0.002	0.002	0.000	0.000	0.000	0.000
365	A	399	SER	0	-0.056	-0.035	39.059	0.001	0.001	0.000	0.000	0.000	0.000
366	A	400	CYS	0	-0.086	-0.025	41.498	0.002	0.002	0.000	0.000	0.000	0.000
367	A	401	VAL	0	0.027	0.023	38.700	0.001	0.001	0.000	0.000	0.000	0.000
368	A	402	PRO	0	-0.007	0.017	41.406	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	403	TRP	0	0.047	0.021	39.434	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	404	GLY	0	0.023	-0.005	41.445	0.003	0.003	0.000	0.000	0.000	0.000
371	A	405	TYR	0	0.015	0.023	38.472	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	406	LEU	0	0.027	0.018	43.070	0.002	0.002	0.000	0.000	0.000	0.000
373	A	407	LEU	0	-0.055	-0.028	45.313	0.000	0.000	0.000	0.000	0.000	0.000
374	A	408	ASN	0	-0.029	-0.031	47.959	0.001	0.001	0.000	0.000	0.000	0.000
375	A	409	SER	0	0.044	0.047	44.206	0.000	0.000	0.000	0.000	0.000	0.000
376	A	410	ILE	0	0.013	-0.011	42.524	0.000	0.000	0.000	0.000	0.000	0.000
377	A	411	VAL	0	0.018	0.021	39.234	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	412	GLY	0	-0.013	0.009	39.748	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	413	MET	0	-0.050	-0.034	39.559	0.001	0.001	0.000	0.000	0.000	0.000
380	A	414	THR	0	-0.003	-0.007	35.725	-0.004	-0.004	0.000	0.000	0.000	0.000
381	A	415	PRO	0	-0.048	-0.015	35.105	0.003	0.003	0.000	0.000	0.000	0.000
382	A	416	VAL	0	0.027	0.013	37.526	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	417	MET	0	-0.022	-0.022	35.435	0.002	0.002	0.000	0.000	0.000	0.000
384	A	418	THR	0	-0.027	-0.005	40.110	0.001	0.001	0.000	0.000	0.000	0.000
385	A	419	LYS	1	0.891	0.933	40.443	0.059	0.059	0.000	0.000	0.000	0.000
386	A	420	ALA	0	0.042	0.046	43.481	0.001	0.001	0.000	0.000	0.000	0.000
387	A	421	GLY	0	0.058	0.014	45.477	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	422	GLY	0	-0.025	-0.022	45.363	0.002	0.002	0.000	0.000	0.000	0.000
389	A	423	PHE	0	-0.005	0.004	44.817	0.000	0.000	0.000	0.000	0.000	0.000
390	A	424	GLY	0	0.093	0.048	41.267	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	425	ASN	0	-0.016	-0.019	37.877	0.000	0.000	0.000	0.000	0.000	0.000
392	A	426	GLU	-1	-0.901	-0.968	34.186	-0.087	-0.087	0.000	0.000	0.000	0.000
393	A	427	THR	0	0.056	0.026	32.841	-0.003	-0.003	0.000	0.000	0.000	0.000
394	A	428	THR	0	0.015	0.017	33.998	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	429	LEU	0	0.019	0.002	32.678	0.000	0.000	0.000	0.000	0.000	0.000
396	A	430	LEU	0	0.048	0.020	28.496	-0.004	-0.004	0.000	0.000	0.000	0.000
397	A	431	ASP	-1	-0.891	-0.937	30.502	-0.091	-0.091	0.000	0.000	0.000	0.000
398	A	432	VAL	0	-0.066	-0.041	32.734	0.001	0.001	0.000	0.000	0.000	0.000
399	A	433	LEU	0	-0.033	-0.013	27.694	0.000	0.000	0.000	0.000	0.000	0.000
400	A	434	ARG	1	0.984	1.006	26.521	0.113	0.113	0.000	0.000	0.000	0.000
401	A	435	PHE	0	-0.013	-0.009	29.131	0.001	0.001	0.000	0.000	0.000	0.000
402	A	436	ILE	0	-0.028	-0.020	29.286	0.003	0.003	0.000	0.000	0.000	0.000
403	A	437	GLU	-1	-0.816	-0.904	25.014	-0.161	-0.161	0.000	0.000	0.000	0.000
404	A	438	GLU	-1	-0.958	-0.983	26.829	-0.106	-0.106	0.000	0.000	0.000	0.000
405	A	439	LYS	1	0.821	0.932	26.176	0.117	0.117	0.000	0.000	0.000	0.000
406	A	440	NME	0	-0.014	0.001	31.497	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:ACE )