FMO DATABASE

FMODB ID: QV51Y

Calculation Name: 3TXV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TXV

Chain ID: A

ChEMBL ID:

UniProt ID: Q92UY3

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	393
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6272379.968092
FMO2-HF: Nuclear repulsion	6124471.297396
FMO2-HF: Total energy	-147908.670695
FMO2-MP2: Total energy	-148341.396713

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:21:ARG)

Summations of interaction energy for fragment #1(A:21:ARG)

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.
-165.846	-161.611	0.33	-1.985	-2.582	-0.012

Interaction energy analysis for fragmet #1(A:21:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.914 / q_NPA : 0.941

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	23	ILE	0	-0.051	-0.033	3.460	-4.798	-2.924	0.014	-0.938	-0.950	-0.002
4	A	24	PRO	0	0.039	0.021	5.980	2.856	2.856	0.000	0.000	0.000	0.000
5	A	25	SER	0	-0.015	-0.030	9.343	-0.056	-0.056	0.000	0.000	0.000	0.000
6	A	26	ILE	0	0.039	0.018	12.355	1.289	1.289	0.000	0.000	0.000	0.000
7	A	27	CYS	0	-0.019	0.001	15.382	0.128	0.128	0.000	0.000	0.000	0.000
8	A	28	SER	0	0.016	-0.008	18.669	0.968	0.968	0.000	0.000	0.000	0.000
9	A	29	ALA	0	0.002	0.005	21.205	-0.297	-0.297	0.000	0.000	0.000	0.000
10	A	30	HIS	0	0.035	0.017	23.667	-0.083	-0.083	0.000	0.000	0.000	0.000
11	A	31	PRO	0	0.091	0.030	23.296	-0.549	-0.549	0.000	0.000	0.000	0.000
12	A	32	LEU	0	0.009	0.004	23.698	-0.375	-0.375	0.000	0.000	0.000	0.000
13	A	33	VAL	0	0.026	0.018	19.236	-0.349	-0.349	0.000	0.000	0.000	0.000
14	A	34	ILE	0	0.006	0.013	19.086	-0.783	-0.783	0.000	0.000	0.000	0.000
15	A	35	GLU	-1	-0.784	-0.873	18.801	-13.063	-13.063	0.000	0.000	0.000	0.000
16	A	36	ALA	0	-0.011	-0.015	19.643	-0.489	-0.489	0.000	0.000	0.000	0.000
17	A	37	ALA	0	0.014	-0.006	15.071	-0.749	-0.749	0.000	0.000	0.000	0.000
18	A	38	MET	0	-0.064	-0.027	14.809	-1.047	-1.047	0.000	0.000	0.000	0.000
19	A	39	LEU	0	0.039	0.013	15.856	-0.941	-0.941	0.000	0.000	0.000	0.000
20	A	40	ARG	1	0.750	0.866	12.328	19.270	19.270	0.000	0.000	0.000	0.000
21	A	41	ALA	0	0.056	0.029	11.318	-0.920	-0.920	0.000	0.000	0.000	0.000
22	A	42	HIS	0	-0.012	-0.007	11.761	-2.534	-2.534	0.000	0.000	0.000	0.000
23	A	43	ARG	1	0.763	0.843	13.364	17.046	17.046	0.000	0.000	0.000	0.000
24	A	44	GLU	-1	-0.871	-0.917	9.131	-25.727	-25.727	0.000	0.000	0.000	0.000
25	A	45	LYS	1	0.860	0.964	8.113	18.916	18.916	0.000	0.000	0.000	0.000
26	A	46	ALA	0	-0.025	-0.037	5.897	0.547	0.547	0.000	0.000	0.000	0.000
27	A	47	PRO	0	0.026	0.028	6.760	2.709	2.709	0.000	0.000	0.000	0.000
28	A	48	VAL	0	0.032	0.010	9.392	-0.965	-0.965	0.000	0.000	0.000	0.000
29	A	49	LEU	0	-0.022	0.004	9.984	0.698	0.698	0.000	0.000	0.000	0.000
30	A	50	ILE	0	-0.006	-0.014	12.207	0.984	0.984	0.000	0.000	0.000	0.000
31	A	51	GLU	-1	-0.763	-0.850	14.492	-19.468	-19.468	0.000	0.000	0.000	0.000
32	A	52	ALA	0	0.002	0.017	17.773	0.610	0.610	0.000	0.000	0.000	0.000
33	A	53	THR	0	0.002	0.005	21.224	-0.045	-0.045	0.000	0.000	0.000	0.000
34	A	54	CYS	0	-0.020	-0.003	23.581	0.585	0.585	0.000	0.000	0.000	0.000
35	A	55	ASN	0	0.032	-0.025	26.219	0.437	0.437	0.000	0.000	0.000	0.000
36	A	56	GLN	0	0.002	0.026	23.233	0.169	0.169	0.000	0.000	0.000	0.000
37	A	57	VAL	0	0.004	-0.005	24.753	0.258	0.258	0.000	0.000	0.000	0.000
38	A	58	ASN	0	0.028	0.006	26.881	-0.044	-0.044	0.000	0.000	0.000	0.000
39	A	59	GLN	0	0.054	0.011	29.250	-0.168	-0.168	0.000	0.000	0.000	0.000
40	A	60	ASP	-1	-0.884	-0.944	31.919	-8.647	-8.647	0.000	0.000	0.000	0.000
41	A	61	GLY	0	-0.013	0.005	32.557	0.277	0.277	0.000	0.000	0.000	0.000
42	A	62	GLY	0	-0.016	0.004	30.874	-0.234	-0.234	0.000	0.000	0.000	0.000
43	A	63	TYR	0	-0.034	-0.024	27.372	0.223	0.223	0.000	0.000	0.000	0.000
44	A	64	THR	0	-0.048	-0.036	28.461	0.067	0.067	0.000	0.000	0.000	0.000
45	A	65	GLY	0	0.001	0.015	31.794	0.126	0.126	0.000	0.000	0.000	0.000
46	A	66	MET	0	-0.050	-0.017	27.850	-0.184	-0.184	0.000	0.000	0.000	0.000
47	A	67	THR	0	0.016	0.009	29.683	-0.241	-0.241	0.000	0.000	0.000	0.000
48	A	68	PRO	0	0.018	-0.007	24.763	-0.144	-0.144	0.000	0.000	0.000	0.000
49	A	69	GLU	-1	-0.894	-0.899	25.060	-12.373	-12.373	0.000	0.000	0.000	0.000
50	A	70	ASP	-1	-0.816	-0.901	26.970	-10.299	-10.299	0.000	0.000	0.000	0.000
51	A	71	PHE	0	0.003	-0.010	20.423	-0.036	-0.036	0.000	0.000	0.000	0.000
52	A	72	THR	0	0.005	-0.027	21.650	-0.605	-0.605	0.000	0.000	0.000	0.000
53	A	73	ARG	1	0.843	0.908	23.255	10.489	10.489	0.000	0.000	0.000	0.000
54	A	74	PHE	0	-0.028	-0.009	24.471	0.084	0.084	0.000	0.000	0.000	0.000
55	A	75	VAL	0	0.037	0.011	19.431	-0.037	-0.037	0.000	0.000	0.000	0.000
56	A	76	GLY	0	-0.001	-0.014	22.026	-0.393	-0.393	0.000	0.000	0.000	0.000
57	A	77	ALA	0	0.001	0.003	23.031	0.008	0.008	0.000	0.000	0.000	0.000
58	A	78	ILE	0	-0.086	-0.041	22.187	0.285	0.285	0.000	0.000	0.000	0.000
59	A	79	ALA	0	0.021	0.008	20.044	-0.040	-0.040	0.000	0.000	0.000	0.000
60	A	80	ASP	-1	-0.808	-0.889	21.738	-13.006	-13.006	0.000	0.000	0.000	0.000
61	A	81	ARG	1	0.798	0.895	24.389	12.023	12.023	0.000	0.000	0.000	0.000
62	A	82	ILE	0	-0.063	-0.025	20.328	0.271	0.271	0.000	0.000	0.000	0.000
63	A	83	GLU	-1	-0.937	-0.969	21.671	-12.908	-12.908	0.000	0.000	0.000	0.000
64	A	84	PHE	0	-0.061	-0.040	13.864	-1.031	-1.031	0.000	0.000	0.000	0.000
65	A	85	PRO	0	0.014	0.006	14.816	0.398	0.398	0.000	0.000	0.000	0.000
66	A	86	ARG	1	0.961	0.949	15.825	12.666	12.666	0.000	0.000	0.000	0.000
67	A	87	GLU	-1	-0.935	-0.958	13.740	-18.198	-18.198	0.000	0.000	0.000	0.000
68	A	88	LYS	1	0.832	0.905	10.777	23.298	23.298	0.000	0.000	0.000	0.000
69	A	89	ILE	0	-0.034	0.006	12.229	-1.228	-1.228	0.000	0.000	0.000	0.000
70	A	90	LEU	0	-0.022	-0.004	9.014	-0.077	-0.077	0.000	0.000	0.000	0.000
71	A	91	LEU	0	0.023	0.014	13.523	0.221	0.221	0.000	0.000	0.000	0.000
72	A	92	GLY	0	0.019	-0.008	15.851	-0.283	-0.283	0.000	0.000	0.000	0.000
73	A	93	GLY	0	0.013	0.005	16.422	0.953	0.953	0.000	0.000	0.000	0.000
74	A	94	ASP	-1	-0.835	-0.957	18.829	-15.370	-15.370	0.000	0.000	0.000	0.000
75	A	95	HIS	1	0.810	0.901	20.235	13.985	13.985	0.000	0.000	0.000	0.000
76	A	96	LEU	0	-0.011	0.018	20.952	0.650	0.650	0.000	0.000	0.000	0.000
77	A	97	GLY	0	0.062	0.022	24.301	-0.090	-0.090	0.000	0.000	0.000	0.000
78	A	98	PRO	0	0.038	-0.001	27.553	0.111	0.111	0.000	0.000	0.000	0.000
79	A	99	ASN	0	-0.013	-0.006	28.896	0.387	0.387	0.000	0.000	0.000	0.000
80	A	100	PRO	0	-0.021	-0.014	29.382	0.255	0.255	0.000	0.000	0.000	0.000
81	A	101	TRP	0	-0.010	-0.012	30.639	0.167	0.167	0.000	0.000	0.000	0.000
82	A	102	LYS	1	0.980	0.999	32.695	9.512	9.512	0.000	0.000	0.000	0.000
83	A	103	HIS	0	-0.034	-0.017	35.585	0.042	0.042	0.000	0.000	0.000	0.000
84	A	104	LEU	0	-0.048	-0.012	38.358	0.235	0.235	0.000	0.000	0.000	0.000
85	A	105	PRO	0	0.056	0.025	39.200	-0.117	-0.117	0.000	0.000	0.000	0.000
86	A	106	ALA	0	0.040	0.009	37.107	-0.109	-0.109	0.000	0.000	0.000	0.000
87	A	107	ASP	-1	-0.948	-0.969	36.814	-8.267	-8.267	0.000	0.000	0.000	0.000
88	A	108	GLU	-1	-0.870	-0.937	37.829	-7.787	-7.787	0.000	0.000	0.000	0.000
89	A	109	ALA	0	-0.024	-0.027	34.980	-0.207	-0.207	0.000	0.000	0.000	0.000
90	A	110	MET	0	-0.013	-0.014	30.267	-0.394	-0.394	0.000	0.000	0.000	0.000
91	A	111	ALA	0	0.052	0.041	32.918	-0.269	-0.269	0.000	0.000	0.000	0.000
92	A	112	LYS	1	0.883	0.947	33.789	8.447	8.447	0.000	0.000	0.000	0.000
93	A	113	ALA	0	0.012	0.006	29.272	-0.307	-0.307	0.000	0.000	0.000	0.000
94	A	114	GLU	-1	-0.869	-0.951	29.021	-9.907	-9.907	0.000	0.000	0.000	0.000
95	A	115	ALA	0	-0.026	-0.009	29.927	-0.236	-0.236	0.000	0.000	0.000	0.000
96	A	116	MET	0	-0.076	-0.015	27.029	-0.377	-0.377	0.000	0.000	0.000	0.000
97	A	117	ILE	0	0.018	0.013	23.167	-0.404	-0.404	0.000	0.000	0.000	0.000
98	A	118	THR	0	-0.008	-0.006	25.046	-0.438	-0.438	0.000	0.000	0.000	0.000
99	A	119	ALA	0	-0.037	-0.006	26.386	-0.213	-0.213	0.000	0.000	0.000	0.000
100	A	120	TYR	0	-0.024	-0.039	21.588	-0.327	-0.327	0.000	0.000	0.000	0.000
101	A	121	ALA	0	0.030	0.027	21.707	-0.420	-0.420	0.000	0.000	0.000	0.000
102	A	122	LYS	1	0.879	0.933	22.370	10.307	10.307	0.000	0.000	0.000	0.000
103	A	123	ALA	0	-0.009	0.004	23.629	0.256	0.256	0.000	0.000	0.000	0.000
104	A	124	GLY	0	-0.032	-0.009	19.951	-0.254	-0.254	0.000	0.000	0.000	0.000
105	A	125	PHE	0	-0.051	-0.027	17.938	-1.035	-1.035	0.000	0.000	0.000	0.000
106	A	126	THR	0	0.012	0.004	13.130	0.228	0.228	0.000	0.000	0.000	0.000
107	A	127	LYS	1	0.768	0.869	11.571	19.826	19.826	0.000	0.000	0.000	0.000
108	A	128	LEU	0	0.025	0.008	15.032	0.983	0.983	0.000	0.000	0.000	0.000
109	A	129	HIS	0	-0.033	-0.008	17.615	-0.385	-0.385	0.000	0.000	0.000	0.000
110	A	130	LEU	0	-0.037	-0.016	18.982	0.764	0.764	0.000	0.000	0.000	0.000
111	A	131	ASP	-1	-0.787	-0.860	22.172	-12.134	-12.134	0.000	0.000	0.000	0.000
112	A	132	THR	0	-0.015	-0.052	24.355	0.242	0.242	0.000	0.000	0.000	0.000
113	A	133	SER	0	-0.023	-0.023	26.507	0.478	0.478	0.000	0.000	0.000	0.000
114	A	134	MET	0	-0.060	-0.014	27.312	0.372	0.372	0.000	0.000	0.000	0.000
115	A	135	GLY	0	-0.004	-0.019	31.499	0.022	0.022	0.000	0.000	0.000	0.000
116	A	136	CYS	0	-0.127	-0.050	34.515	-0.116	-0.116	0.000	0.000	0.000	0.000
117	A	137	ALA	0	-0.058	0.029	37.000	0.159	0.159	0.000	0.000	0.000	0.000
118	A	138	GLY	0	0.014	-0.030	40.477	0.059	0.059	0.000	0.000	0.000	0.000
119	A	139	GLU	-1	-0.801	-0.927	37.029	-8.340	-8.340	0.000	0.000	0.000	0.000
120	A	140	PRO	0	-0.026	-0.013	37.071	-0.020	-0.020	0.000	0.000	0.000	0.000
121	A	141	THR	0	0.035	-0.007	33.894	-0.105	-0.105	0.000	0.000	0.000	0.000
122	A	142	ALA	0	-0.002	0.020	31.706	-0.243	-0.243	0.000	0.000	0.000	0.000
123	A	143	LEU	0	-0.015	0.016	31.943	0.294	0.294	0.000	0.000	0.000	0.000
124	A	144	PRO	0	-0.006	0.003	31.844	-0.198	-0.198	0.000	0.000	0.000	0.000
125	A	145	ASP	-1	-0.807	-0.916	28.715	-10.615	-10.615	0.000	0.000	0.000	0.000
126	A	146	ALA	0	-0.015	-0.018	29.680	-0.238	-0.238	0.000	0.000	0.000	0.000
127	A	147	THR	0	-0.048	-0.016	31.512	0.018	0.018	0.000	0.000	0.000	0.000
128	A	148	THR	0	0.055	0.033	26.872	-0.035	-0.035	0.000	0.000	0.000	0.000
129	A	149	ALA	0	0.033	0.038	26.982	-0.277	-0.277	0.000	0.000	0.000	0.000
130	A	150	ALA	0	0.026	0.007	27.934	-0.242	-0.242	0.000	0.000	0.000	0.000
131	A	151	ARG	1	0.843	0.921	29.872	9.192	9.192	0.000	0.000	0.000	0.000
132	A	152	ALA	0	-0.002	0.011	24.330	-0.135	-0.135	0.000	0.000	0.000	0.000
133	A	153	ALA	0	0.030	0.001	25.551	-0.339	-0.339	0.000	0.000	0.000	0.000
134	A	154	ARG	1	0.908	0.970	26.875	9.140	9.140	0.000	0.000	0.000	0.000
135	A	155	LEU	0	0.023	-0.002	25.672	-0.026	-0.026	0.000	0.000	0.000	0.000
136	A	156	ALA	0	0.030	0.017	23.080	-0.275	-0.275	0.000	0.000	0.000	0.000
137	A	157	ALA	0	-0.015	-0.009	24.145	-0.289	-0.289	0.000	0.000	0.000	0.000
138	A	158	VAL	0	-0.020	0.000	26.706	0.229	0.229	0.000	0.000	0.000	0.000
139	A	159	ALA	0	-0.031	-0.013	22.389	0.029	0.029	0.000	0.000	0.000	0.000
140	A	160	GLU	-1	-0.842	-0.941	20.614	-14.943	-14.943	0.000	0.000	0.000	0.000
141	A	161	ASP	-1	-0.919	-0.938	23.933	-10.362	-10.362	0.000	0.000	0.000	0.000
142	A	162	ALA	0	-0.068	-0.026	25.720	0.192	0.192	0.000	0.000	0.000	0.000
143	A	163	VAL	0	-0.045	-0.037	20.866	-0.282	-0.282	0.000	0.000	0.000	0.000
144	A	164	GLY	0	0.026	0.037	20.622	-0.054	-0.054	0.000	0.000	0.000	0.000
145	A	165	GLY	0	0.054	0.032	21.436	-0.100	-0.100	0.000	0.000	0.000	0.000
146	A	166	ARG	1	0.836	0.914	20.000	14.387	14.387	0.000	0.000	0.000	0.000
147	A	167	GLY	0	0.032	0.026	19.763	-0.081	-0.081	0.000	0.000	0.000	0.000
148	A	168	GLY	0	-0.010	-0.017	15.933	-0.797	-0.797	0.000	0.000	0.000	0.000
149	A	169	VAL	0	-0.004	0.008	14.034	0.637	0.637	0.000	0.000	0.000	0.000
150	A	170	LEU	0	-0.022	-0.032	13.828	0.660	0.660	0.000	0.000	0.000	0.000
151	A	171	PRO	0	0.019	0.019	14.252	-1.185	-1.185	0.000	0.000	0.000	0.000
152	A	172	VAL	0	-0.011	0.014	10.992	-0.194	-0.194	0.000	0.000	0.000	0.000
153	A	173	TYR	0	-0.032	-0.034	14.303	1.015	1.015	0.000	0.000	0.000	0.000
154	A	174	ILE	0	0.000	-0.005	14.407	-0.864	-0.864	0.000	0.000	0.000	0.000
155	A	175	ILE	0	0.020	0.014	16.575	1.010	1.010	0.000	0.000	0.000	0.000
156	A	176	GLY	0	0.051	0.030	18.843	-0.482	-0.482	0.000	0.000	0.000	0.000
157	A	177	THR	0	-0.034	-0.039	21.386	-0.039	-0.039	0.000	0.000	0.000	0.000
158	A	178	GLU	-1	-0.832	-0.908	21.511	-13.345	-13.345	0.000	0.000	0.000	0.000
159	A	192	LEU	0	-0.068	-0.056	27.124	0.151	0.151	0.000	0.000	0.000	0.000
160	A	193	GLU	-1	-0.946	-0.970	24.538	-11.906	-11.906	0.000	0.000	0.000	0.000
161	A	194	VAL	0	-0.018	-0.025	20.844	-0.342	-0.342	0.000	0.000	0.000	0.000
162	A	195	THR	0	0.015	0.028	20.529	0.173	0.173	0.000	0.000	0.000	0.000
163	A	196	ALA	0	0.007	0.001	22.152	-0.144	-0.144	0.000	0.000	0.000	0.000
164	A	197	PRO	0	0.003	-0.011	21.070	-0.282	-0.282	0.000	0.000	0.000	0.000
165	A	198	GLU	-1	-0.886	-0.957	22.113	-11.060	-11.060	0.000	0.000	0.000	0.000
166	A	199	ALA	0	0.045	0.010	24.597	-0.117	-0.117	0.000	0.000	0.000	0.000
167	A	200	ALA	0	0.034	0.041	19.197	-0.134	-0.134	0.000	0.000	0.000	0.000
168	A	201	ILE	0	0.022	-0.005	20.238	-0.287	-0.287	0.000	0.000	0.000	0.000
169	A	202	GLU	-1	-0.857	-0.908	21.895	-10.274	-10.274	0.000	0.000	0.000	0.000
170	A	203	THR	0	-0.009	0.007	21.803	0.243	0.243	0.000	0.000	0.000	0.000
171	A	204	VAL	0	0.013	0.005	18.894	0.104	0.104	0.000	0.000	0.000	0.000
172	A	205	ARG	1	0.824	0.890	21.669	10.463	10.463	0.000	0.000	0.000	0.000
173	A	206	VAL	0	-0.003	-0.013	24.745	0.107	0.107	0.000	0.000	0.000	0.000
174	A	207	HIS	0	0.005	-0.019	22.872	0.184	0.184	0.000	0.000	0.000	0.000
175	A	208	ARG	1	0.947	0.993	22.240	12.945	12.945	0.000	0.000	0.000	0.000
176	A	209	ALA	0	-0.014	-0.003	24.409	0.156	0.156	0.000	0.000	0.000	0.000
177	A	210	ALA	0	0.018	0.001	27.751	0.229	0.229	0.000	0.000	0.000	0.000
178	A	211	PHE	0	-0.002	-0.020	22.336	-0.015	-0.015	0.000	0.000	0.000	0.000
179	A	212	GLU	-1	-0.971	-0.987	26.258	-11.595	-11.595	0.000	0.000	0.000	0.000
180	A	213	GLU	-1	-1.002	-0.962	28.393	-8.907	-8.907	0.000	0.000	0.000	0.000
181	A	214	ALA	0	-0.028	-0.032	28.412	0.254	0.254	0.000	0.000	0.000	0.000
182	A	215	GLY	0	-0.041	-0.008	28.868	0.138	0.138	0.000	0.000	0.000	0.000
183	A	216	ALA	0	0.018	0.006	24.791	-0.109	-0.109	0.000	0.000	0.000	0.000
184	A	217	ALA	0	-0.002	-0.005	23.505	-0.630	-0.630	0.000	0.000	0.000	0.000
185	A	218	GLY	0	0.000	-0.005	21.449	-0.521	-0.521	0.000	0.000	0.000	0.000
186	A	219	ALA	0	0.043	0.025	19.600	-0.758	-0.758	0.000	0.000	0.000	0.000
187	A	220	PHE	0	0.013	0.001	18.599	-0.881	-0.881	0.000	0.000	0.000	0.000
188	A	221	SER	0	-0.056	-0.026	17.328	-0.644	-0.644	0.000	0.000	0.000	0.000
189	A	222	ARG	1	0.756	0.876	14.405	15.437	15.437	0.000	0.000	0.000	0.000
190	A	223	VAL	0	0.000	0.000	14.834	-0.584	-0.584	0.000	0.000	0.000	0.000
191	A	224	VAL	0	0.010	0.004	10.469	-0.358	-0.358	0.000	0.000	0.000	0.000
192	A	225	GLY	0	0.033	0.007	11.215	-1.803	-1.803	0.000	0.000	0.000	0.000
193	A	226	ALA	0	-0.015	-0.004	13.368	1.143	1.143	0.000	0.000	0.000	0.000
194	A	227	VAL	0	-0.033	-0.017	15.473	-0.833	-0.833	0.000	0.000	0.000	0.000
195	A	228	VAL	0	-0.038	-0.003	16.175	0.856	0.856	0.000	0.000	0.000	0.000
196	A	229	GLN	0	0.047	0.036	18.084	-0.972	-0.972	0.000	0.000	0.000	0.000
197	A	230	PRO	0	0.014	-0.007	16.038	0.465	0.465	0.000	0.000	0.000	0.000
198	A	231	GLY	0	-0.026	-0.006	18.231	0.254	0.254	0.000	0.000	0.000	0.000
199	A	232	VAL	0	-0.043	-0.020	17.011	-0.129	-0.129	0.000	0.000	0.000	0.000
200	A	233	GLU	-1	-0.849	-0.930	20.258	-10.615	-10.615	0.000	0.000	0.000	0.000
201	A	234	PHE	0	-0.021	-0.025	21.140	-0.174	-0.174	0.000	0.000	0.000	0.000
202	A	235	GLY	0	0.027	0.023	24.636	0.139	0.139	0.000	0.000	0.000	0.000
203	A	236	ASN	0	-0.027	-0.042	27.884	-0.364	-0.364	0.000	0.000	0.000	0.000
204	A	237	GLU	-1	-0.865	-0.940	29.637	-8.586	-8.586	0.000	0.000	0.000	0.000
205	A	238	ASN	0	-0.053	-0.026	27.914	0.023	0.023	0.000	0.000	0.000	0.000
206	A	239	VAL	0	0.056	0.041	21.279	-0.094	-0.094	0.000	0.000	0.000	0.000
207	A	240	ILE	0	-0.052	-0.007	22.934	0.318	0.318	0.000	0.000	0.000	0.000
208	A	241	ALA	0	0.029	0.017	19.981	-0.455	-0.455	0.000	0.000	0.000	0.000
209	A	242	TYR	0	-0.044	-0.073	13.548	0.484	0.484	0.000	0.000	0.000	0.000
210	A	243	ASP	-1	-0.891	-0.956	18.409	-11.649	-11.649	0.000	0.000	0.000	0.000
211	A	244	ARG	1	0.978	0.999	14.143	15.877	15.877	0.000	0.000	0.000	0.000
212	A	245	ALA	0	-0.007	0.007	17.672	-0.093	-0.093	0.000	0.000	0.000	0.000
213	A	246	ARG	1	0.837	0.917	20.741	11.908	11.908	0.000	0.000	0.000	0.000
214	A	247	ALA	0	-0.014	0.005	17.301	0.248	0.248	0.000	0.000	0.000	0.000
215	A	248	GLU	-1	-0.890	-0.932	16.771	-13.842	-13.842	0.000	0.000	0.000	0.000
216	A	249	LYS	1	0.914	0.952	17.747	11.459	11.459	0.000	0.000	0.000	0.000
217	A	250	LEU	0	-0.010	-0.008	17.062	-0.114	-0.114	0.000	0.000	0.000	0.000
218	A	251	SER	0	0.013	0.027	12.521	-0.344	-0.344	0.000	0.000	0.000	0.000
219	A	252	ALA	0	0.048	0.024	14.142	-0.770	-0.770	0.000	0.000	0.000	0.000
220	A	253	THR	0	-0.108	-0.084	16.382	-0.238	-0.238	0.000	0.000	0.000	0.000
221	A	254	LEU	0	-0.007	-0.005	10.520	0.109	0.109	0.000	0.000	0.000	0.000
222	A	255	GLY	0	-0.028	0.002	13.720	-0.932	-0.932	0.000	0.000	0.000	0.000
223	A	256	GLN	0	-0.063	-0.039	15.599	-0.080	-0.080	0.000	0.000	0.000	0.000
224	A	257	LEU	0	-0.039	-0.013	15.024	0.451	0.451	0.000	0.000	0.000	0.000
225	A	258	HIS	0	0.006	0.007	13.765	-1.713	-1.713	0.000	0.000	0.000	0.000
226	A	259	GLY	0	-0.032	-0.015	10.725	0.362	0.362	0.000	0.000	0.000	0.000
227	A	260	MET	0	-0.045	-0.016	11.518	0.668	0.668	0.000	0.000	0.000	0.000
228	A	261	VAL	0	-0.020	0.002	6.644	-1.124	-1.124	0.000	0.000	0.000	0.000
229	A	262	PHE	0	0.023	0.007	10.071	1.721	1.721	0.000	0.000	0.000	0.000
230	A	263	GLU	-1	-0.746	-0.874	11.166	-21.195	-21.195	0.000	0.000	0.000	0.000
231	A	264	ALA	0	0.031	0.001	13.102	1.400	1.400	0.000	0.000	0.000	0.000
232	A	265	HIS	1	0.756	0.865	14.786	15.201	15.201	0.000	0.000	0.000	0.000
233	A	266	SER	0	0.036	0.016	17.539	0.161	0.161	0.000	0.000	0.000	0.000
234	A	267	THR	0	0.018	0.016	13.158	0.126	0.126	0.000	0.000	0.000	0.000
235	A	268	ASP	-1	-0.782	-0.903	16.190	-14.711	-14.711	0.000	0.000	0.000	0.000
236	A	269	TYR	0	-0.046	-0.041	18.422	0.352	0.352	0.000	0.000	0.000	0.000
237	A	270	GLN	0	0.005	-0.005	15.843	0.251	0.251	0.000	0.000	0.000	0.000
238	A	271	THR	0	-0.040	-0.018	16.732	-0.062	-0.062	0.000	0.000	0.000	0.000
239	A	272	PRO	0	0.074	0.017	13.580	-0.420	-0.420	0.000	0.000	0.000	0.000
240	A	273	ASP	-1	-0.929	-0.947	12.471	-15.974	-15.974	0.000	0.000	0.000	0.000
241	A	274	ALA	0	0.044	0.019	13.079	-0.780	-0.780	0.000	0.000	0.000	0.000
242	A	275	LEU	0	0.000	-0.008	10.854	-0.760	-0.760	0.000	0.000	0.000	0.000
243	A	276	ARG	1	0.881	0.956	4.856	23.133	23.182	-0.001	-0.006	-0.043	0.000
244	A	277	GLU	-1	-0.902	-0.959	8.916	-16.760	-16.760	0.000	0.000	0.000	0.000
245	A	278	LEU	0	-0.019	-0.009	10.792	-0.564	-0.564	0.000	0.000	0.000	0.000
246	A	279	VAL	0	-0.012	0.004	4.203	-0.826	-0.701	-0.001	-0.021	-0.104	0.000
247	A	280	ALA	0	-0.053	-0.024	6.644	-1.549	-1.549	0.000	0.000	0.000	0.000
248	A	281	ASP	-1	-0.838	-0.877	7.529	-18.640	-18.640	0.000	0.000	0.000	0.000
249	A	282	GLY	0	0.048	0.027	7.836	0.999	0.999	0.000	0.000	0.000	0.000
250	A	283	PHE	0	-0.039	-0.014	8.867	0.187	0.187	0.000	0.000	0.000	0.000
251	A	284	ALA	0	-0.002	0.001	5.871	-0.658	-0.658	0.000	0.000	0.000	0.000
252	A	285	ILE	0	-0.027	-0.006	7.059	-3.108	-3.108	0.000	0.000	0.000	0.000
253	A	286	LEU	0	0.019	0.020	7.986	2.364	2.364	0.000	0.000	0.000	0.000
254	A	287	LYS	1	0.770	0.889	11.383	17.283	17.283	0.000	0.000	0.000	0.000
255	A	288	VAL	0	-0.024	0.013	14.174	0.865	0.865	0.000	0.000	0.000	0.000
256	A	289	GLY	0	0.022	-0.012	16.292	-0.302	-0.302	0.000	0.000	0.000	0.000
257	A	290	PRO	0	0.004	-0.007	19.622	0.258	0.258	0.000	0.000	0.000	0.000
258	A	291	GLY	0	0.049	0.029	19.832	0.432	0.432	0.000	0.000	0.000	0.000
259	A	292	LEU	0	-0.071	-0.035	16.645	0.095	0.095	0.000	0.000	0.000	0.000
260	A	293	THR	0	-0.045	-0.072	20.508	0.081	0.081	0.000	0.000	0.000	0.000
261	A	294	PHE	0	-0.010	0.020	23.600	0.510	0.510	0.000	0.000	0.000	0.000
262	A	295	ALA	0	0.062	0.019	22.372	0.375	0.375	0.000	0.000	0.000	0.000
263	A	296	LEU	0	-0.047	-0.007	24.212	0.347	0.347	0.000	0.000	0.000	0.000
264	A	297	ARG	1	0.945	0.988	25.815	10.239	10.239	0.000	0.000	0.000	0.000
265	A	298	GLU	-1	-0.945	-0.966	26.939	-10.070	-10.070	0.000	0.000	0.000	0.000
266	A	299	ALA	0	0.015	0.012	27.100	0.324	0.324	0.000	0.000	0.000	0.000
267	A	300	LEU	0	-0.005	-0.008	29.125	0.336	0.336	0.000	0.000	0.000	0.000
268	A	301	TYR	0	0.051	0.025	31.672	0.324	0.324	0.000	0.000	0.000	0.000
269	A	302	GLY	0	0.042	0.043	32.357	0.308	0.308	0.000	0.000	0.000	0.000
270	A	303	LEU	0	-0.049	-0.029	31.265	0.263	0.263	0.000	0.000	0.000	0.000
271	A	304	ASP	-1	-0.757	-0.882	34.703	-7.603	-7.603	0.000	0.000	0.000	0.000
272	A	305	GLN	0	-0.056	-0.067	35.107	0.344	0.344	0.000	0.000	0.000	0.000
273	A	306	ILE	0	-0.019	-0.006	34.967	0.196	0.196	0.000	0.000	0.000	0.000
274	A	307	ALA	0	0.010	0.005	38.744	0.194	0.194	0.000	0.000	0.000	0.000
275	A	308	ALA	0	-0.039	-0.016	40.577	0.190	0.190	0.000	0.000	0.000	0.000
276	A	309	PHE	0	-0.053	-0.015	42.098	0.212	0.212	0.000	0.000	0.000	0.000
277	A	310	LEU	0	-0.008	-0.017	40.309	0.134	0.134	0.000	0.000	0.000	0.000
278	A	311	PHE	0	-0.051	-0.029	41.611	0.167	0.167	0.000	0.000	0.000	0.000
279	A	312	PRO	0	0.017	0.025	45.835	0.006	0.006	0.000	0.000	0.000	0.000
280	A	313	ALA	0	-0.043	-0.026	47.396	0.050	0.050	0.000	0.000	0.000	0.000
281	A	314	ALA	0	-0.061	-0.026	45.971	0.056	0.056	0.000	0.000	0.000	0.000
282	A	315	ARG	1	0.910	0.942	39.812	7.372	7.372	0.000	0.000	0.000	0.000
283	A	316	GLU	-1	-0.920	-0.933	46.537	-6.215	-6.215	0.000	0.000	0.000	0.000
284	A	317	ARG	1	0.858	0.929	44.709	6.899	6.899	0.000	0.000	0.000	0.000
285	A	318	THR	0	0.021	0.032	40.722	-0.169	-0.169	0.000	0.000	0.000	0.000
286	A	319	LEU	0	-0.012	-0.013	34.398	-0.034	-0.034	0.000	0.000	0.000	0.000
287	A	320	ALA	0	0.056	0.004	37.722	-0.031	-0.031	0.000	0.000	0.000	0.000
288	A	321	GLU	-1	-0.916	-0.958	38.808	-6.655	-6.655	0.000	0.000	0.000	0.000
289	A	322	VAL	0	-0.041	-0.026	40.359	0.097	0.097	0.000	0.000	0.000	0.000
290	A	323	THR	0	-0.030	-0.039	35.635	0.066	0.066	0.000	0.000	0.000	0.000
291	A	324	GLU	-1	-0.784	-0.893	38.480	-7.500	-7.500	0.000	0.000	0.000	0.000
292	A	325	ALA	0	-0.079	-0.044	40.423	0.077	0.077	0.000	0.000	0.000	0.000
293	A	326	VAL	0	0.076	0.037	38.513	0.069	0.069	0.000	0.000	0.000	0.000
294	A	327	MET	0	-0.029	0.016	34.654	-0.052	-0.052	0.000	0.000	0.000	0.000
295	A	328	ARG	1	0.890	0.953	39.328	6.762	6.762	0.000	0.000	0.000	0.000
296	A	329	GLU	-1	-0.936	-0.962	42.746	-6.781	-6.781	0.000	0.000	0.000	0.000
297	A	330	GLU	-1	-0.918	-0.952	40.338	-7.541	-7.541	0.000	0.000	0.000	0.000
298	A	331	PRO	0	0.056	0.020	39.303	-0.259	-0.259	0.000	0.000	0.000	0.000
299	A	332	ALA	0	-0.013	0.010	38.349	-0.168	-0.168	0.000	0.000	0.000	0.000
300	A	333	ASN	0	0.018	0.003	33.486	-0.149	-0.149	0.000	0.000	0.000	0.000
301	A	334	TRP	0	-0.020	-0.024	33.644	-0.332	-0.332	0.000	0.000	0.000	0.000
302	A	335	ALA	0	0.019	0.017	35.575	0.007	0.007	0.000	0.000	0.000	0.000
303	A	336	LYS	1	0.911	0.949	33.832	8.900	8.900	0.000	0.000	0.000	0.000
304	A	337	TYR	0	-0.035	-0.025	29.877	-0.055	-0.055	0.000	0.000	0.000	0.000
305	A	338	TYR	0	0.027	0.035	31.835	-0.145	-0.145	0.000	0.000	0.000	0.000
306	A	339	HIS	0	0.024	0.015	36.709	0.325	0.325	0.000	0.000	0.000	0.000
307	A	340	GLY	0	0.040	0.020	39.720	-0.025	-0.025	0.000	0.000	0.000	0.000
308	A	341	SER	0	-0.001	-0.004	42.606	0.037	0.037	0.000	0.000	0.000	0.000
309	A	342	ALA	0	0.049	0.009	43.176	-0.133	-0.133	0.000	0.000	0.000	0.000
310	A	343	GLU	-1	-0.862	-0.935	43.363	-6.822	-6.822	0.000	0.000	0.000	0.000
311	A	344	GLU	-1	-0.839	-0.916	37.912	-7.812	-7.812	0.000	0.000	0.000	0.000
312	A	345	GLN	0	-0.069	-0.046	38.782	-0.209	-0.209	0.000	0.000	0.000	0.000
313	A	346	ARG	1	0.829	0.918	38.624	6.815	6.815	0.000	0.000	0.000	0.000
314	A	347	LEU	0	0.034	0.033	35.165	-0.170	-0.170	0.000	0.000	0.000	0.000
315	A	348	GLN	0	0.023	-0.023	33.667	-0.442	-0.442	0.000	0.000	0.000	0.000
316	A	349	ARG	1	0.802	0.905	33.848	7.302	7.302	0.000	0.000	0.000	0.000
317	A	350	HIS	0	-0.027	0.001	33.957	-0.387	-0.387	0.000	0.000	0.000	0.000
318	A	351	PHE	0	-0.033	-0.036	31.683	-0.250	-0.250	0.000	0.000	0.000	0.000
319	A	352	SER	0	-0.005	0.046	30.374	-0.338	-0.338	0.000	0.000	0.000	0.000
320	A	353	TYR	0	0.047	0.021	25.182	-0.089	-0.089	0.000	0.000	0.000	0.000
321	A	354	SER	0	-0.038	-0.010	25.745	-0.363	-0.363	0.000	0.000	0.000	0.000
322	A	355	ASP	-1	-0.781	-0.859	25.947	-11.388	-11.388	0.000	0.000	0.000	0.000
323	A	356	ARG	1	0.871	0.924	28.241	9.854	9.854	0.000	0.000	0.000	0.000
324	A	357	ILE	0	0.042	0.012	30.056	0.032	0.032	0.000	0.000	0.000	0.000
325	A	358	ARG	1	0.867	0.934	25.439	11.583	11.583	0.000	0.000	0.000	0.000
326	A	359	TYR	0	-0.093	-0.056	27.229	-0.178	-0.178	0.000	0.000	0.000	0.000
327	A	360	TYR	0	-0.070	-0.052	31.148	0.104	0.104	0.000	0.000	0.000	0.000
328	A	361	TRP	0	0.029	0.016	28.781	0.232	0.232	0.000	0.000	0.000	0.000
329	A	362	PRO	0	0.000	0.000	30.837	0.065	0.065	0.000	0.000	0.000	0.000
330	A	363	HIS	0	-0.006	0.042	33.556	0.100	0.100	0.000	0.000	0.000	0.000
331	A	364	PRO	0	0.064	0.014	37.068	-0.009	-0.009	0.000	0.000	0.000	0.000
332	A	365	LYS	1	0.918	0.941	39.407	6.954	6.954	0.000	0.000	0.000	0.000
333	A	366	ALA	0	-0.002	0.002	36.356	0.087	0.087	0.000	0.000	0.000	0.000
334	A	367	ALA	0	0.003	-0.004	35.202	-0.109	-0.109	0.000	0.000	0.000	0.000
335	A	368	ALA	0	0.015	0.018	36.141	-0.048	-0.048	0.000	0.000	0.000	0.000
336	A	369	ALA	0	0.043	0.023	38.668	0.084	0.084	0.000	0.000	0.000	0.000
337	A	370	VAL	0	-0.023	-0.014	32.698	-0.018	-0.018	0.000	0.000	0.000	0.000
338	A	371	ASP	-1	-0.902	-0.950	35.349	-8.939	-8.939	0.000	0.000	0.000	0.000
339	A	372	GLU	-1	-0.943	-0.966	37.308	-7.083	-7.083	0.000	0.000	0.000	0.000
340	A	373	LEU	0	-0.071	-0.031	35.441	0.067	0.067	0.000	0.000	0.000	0.000
341	A	374	MET	0	-0.068	-0.057	31.416	-0.091	-0.091	0.000	0.000	0.000	0.000
342	A	375	SER	0	-0.051	-0.010	35.932	0.006	0.006	0.000	0.000	0.000	0.000
343	A	376	LEU	0	0.015	0.013	38.783	0.125	0.125	0.000	0.000	0.000	0.000
344	A	377	LEU	0	-0.051	-0.045	36.186	0.082	0.082	0.000	0.000	0.000	0.000
345	A	378	ASP	-1	-0.929	-0.949	36.840	-8.740	-8.740	0.000	0.000	0.000	0.000
346	A	379	GLY	0	-0.053	-0.019	37.012	0.226	0.226	0.000	0.000	0.000	0.000
347	A	380	VAL	0	-0.055	-0.022	38.660	0.097	0.097	0.000	0.000	0.000	0.000
348	A	381	ALA	0	0.012	0.012	36.714	-0.235	-0.235	0.000	0.000	0.000	0.000
349	A	382	ILE	0	-0.004	-0.011	34.346	0.210	0.210	0.000	0.000	0.000	0.000
350	A	383	PRO	0	0.008	-0.003	36.200	-0.157	-0.157	0.000	0.000	0.000	0.000
351	A	384	GLU	-1	-0.836	-0.941	34.447	-8.683	-8.683	0.000	0.000	0.000	0.000
352	A	385	THR	0	-0.022	-0.009	34.989	-0.167	-0.167	0.000	0.000	0.000	0.000
353	A	386	LEU	0	0.032	0.017	37.404	0.048	0.048	0.000	0.000	0.000	0.000
354	A	387	ILE	0	0.022	0.018	31.067	-0.094	-0.094	0.000	0.000	0.000	0.000
355	A	388	SER	0	-0.070	-0.053	32.525	-0.226	-0.226	0.000	0.000	0.000	0.000
356	A	389	GLN	0	-0.046	0.007	33.541	0.074	0.074	0.000	0.000	0.000	0.000
357	A	390	PHE	0	-0.017	-0.020	34.217	-0.008	-0.008	0.000	0.000	0.000	0.000
358	A	391	LEU	0	-0.031	-0.009	29.492	-0.189	-0.189	0.000	0.000	0.000	0.000
359	A	392	ALA	0	0.074	0.045	29.455	-0.249	-0.249	0.000	0.000	0.000	0.000
360	A	393	GLY	0	0.005	0.008	25.628	-0.110	-0.110	0.000	0.000	0.000	0.000
361	A	394	SER	0	-0.008	-0.021	24.761	-0.618	-0.618	0.000	0.000	0.000	0.000
362	A	395	TYR	0	0.008	0.023	26.668	0.035	0.035	0.000	0.000	0.000	0.000
363	A	396	ALA	0	0.041	0.011	25.590	0.064	0.064	0.000	0.000	0.000	0.000
364	A	397	ARG	1	0.905	0.937	21.164	12.846	12.846	0.000	0.000	0.000	0.000
365	A	398	VAL	0	-0.010	0.001	25.626	-0.017	-0.017	0.000	0.000	0.000	0.000
366	A	399	ARG	1	0.880	0.948	29.044	9.074	9.074	0.000	0.000	0.000	0.000
367	A	400	ASN	0	-0.093	-0.046	24.456	0.564	0.564	0.000	0.000	0.000	0.000
368	A	401	GLY	0	0.005	0.012	27.605	-0.168	-0.168	0.000	0.000	0.000	0.000
369	A	402	GLU	-1	-0.944	-0.970	21.356	-13.323	-13.323	0.000	0.000	0.000	0.000
370	A	403	VAL	0	-0.039	-0.012	24.072	-0.280	-0.280	0.000	0.000	0.000	0.000
371	A	404	ALA	0	0.031	0.011	26.422	0.370	0.370	0.000	0.000	0.000	0.000
372	A	405	PRO	0	-0.012	-0.008	29.761	-0.139	-0.139	0.000	0.000	0.000	0.000
373	A	406	GLN	0	0.053	0.014	31.266	0.522	0.522	0.000	0.000	0.000	0.000
374	A	407	ALA	0	0.097	0.039	31.047	-0.310	-0.310	0.000	0.000	0.000	0.000
375	A	408	LYS	1	0.934	0.965	26.740	11.186	11.186	0.000	0.000	0.000	0.000
376	A	409	PRO	0	-0.023	-0.019	26.806	-0.399	-0.399	0.000	0.000	0.000	0.000
377	A	410	LEU	0	0.025	0.015	26.112	-0.391	-0.391	0.000	0.000	0.000	0.000
378	A	411	ALA	0	0.016	0.015	26.591	-0.193	-0.193	0.000	0.000	0.000	0.000
379	A	412	LEU	0	-0.008	-0.018	22.707	-0.316	-0.316	0.000	0.000	0.000	0.000
380	A	413	ALA	0	-0.030	0.007	21.839	-0.616	-0.616	0.000	0.000	0.000	0.000
381	A	414	ALA	0	0.036	0.033	21.930	-0.331	-0.331	0.000	0.000	0.000	0.000
382	A	415	VAL	0	0.010	-0.003	19.159	-0.374	-0.374	0.000	0.000	0.000	0.000
383	A	416	ASP	-1	-0.754	-0.849	17.436	-17.280	-17.280	0.000	0.000	0.000	0.000
384	A	417	ALA	0	-0.014	-0.002	16.830	-0.719	-0.719	0.000	0.000	0.000	0.000
385	A	418	VAL	0	0.017	0.024	16.415	-0.337	-0.337	0.000	0.000	0.000	0.000
386	A	419	LEU	0	-0.002	0.005	13.977	-0.910	-0.910	0.000	0.000	0.000	0.000
387	A	420	GLN	0	-0.018	-0.017	12.355	-1.103	-1.103	0.000	0.000	0.000	0.000
388	A	421	ASP	-1	-0.871	-0.932	11.556	-17.464	-17.464	0.000	0.000	0.000	0.000
389	A	422	TYR	0	-0.026	-0.024	10.006	-0.718	-0.718	0.000	0.000	0.000	0.000
390	A	423	PHE	0	-0.021	-0.032	7.456	-1.915	-1.915	0.000	0.000	0.000	0.000
391	A	424	ALA	0	0.000	0.024	6.722	-2.233	-2.233	0.000	0.000	0.000	0.000
392	A	425	ALA	0	-0.048	-0.023	6.927	-0.378	-0.378	0.000	0.000	0.000	0.000
393	A	426	CYS	0	-0.100	-0.026	2.930	-7.731	-5.544	0.318	-1.020	-1.485	-0.010

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Interactive mode: IFIE and PIEDA for fragment #1(A:21:ARG)