FMO DATABASE

FMODB ID: LN9K9

Calculation Name: 3T5A-A-Xray372

Preferred Name: Acyl-CoA synthase

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3T5A

Chain ID: A

ChEMBL ID: CHEMBL5766

UniProt ID: P9WQ59

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	456
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8236151.831491
FMO2-HF: Nuclear repulsion	8062283.432355
FMO2-HF: Total energy	-173868.399136
FMO2-MP2: Total energy	-174375.234549

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:4:ARG)

Summations of interaction energy for fragment #1(A:4: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.
-204.964	-200.798	0.695	-1.341	-3.516	0

Interaction energy analysis for fragmet #1(A:4:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.951 / q_NPA : 0.967

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	6	LEU	0	0.093	0.031	3.810	-2.159	-0.981	0.005	-0.530	-0.652	0.002
4	A	7	PRO	0	0.029	0.034	6.494	-0.242	-0.242	0.000	0.000	0.000	0.000
5	A	8	ALA	0	0.014	0.004	3.121	0.061	0.770	0.194	-0.325	-0.578	0.001
6	A	9	ALA	0	-0.034	-0.008	4.271	-1.559	-1.345	-0.001	-0.023	-0.189	0.000
7	A	10	LEU	0	0.058	0.025	5.000	1.577	1.630	-0.001	-0.003	-0.048	0.000
8	A	11	ARG	1	0.933	0.983	5.647	27.632	27.632	0.000	0.000	0.000	0.000
9	A	12	ALA	0	-0.063	-0.039	6.476	1.635	1.635	0.000	0.000	0.000	0.000
10	A	13	CYS	0	0.052	0.039	8.364	1.337	1.337	0.000	0.000	0.000	0.000
11	A	14	ALA	0	-0.011	0.000	10.665	1.851	1.851	0.000	0.000	0.000	0.000
12	A	15	ARG	1	0.902	0.941	11.667	21.859	21.859	0.000	0.000	0.000	0.000
13	A	16	LEU	0	-0.064	-0.037	8.561	1.065	1.065	0.000	0.000	0.000	0.000
14	A	17	GLN	0	-0.050	-0.006	11.851	-1.025	-1.025	0.000	0.000	0.000	0.000
15	A	18	PRO	0	0.025	0.007	15.420	0.276	0.276	0.000	0.000	0.000	0.000
16	A	19	HIS	0	-0.026	-0.009	17.187	0.325	0.325	0.000	0.000	0.000	0.000
17	A	20	ASP	-1	-0.809	-0.869	16.935	-16.222	-16.222	0.000	0.000	0.000	0.000
18	A	21	PRO	0	-0.034	-0.038	18.475	-0.384	-0.384	0.000	0.000	0.000	0.000
19	A	22	ALA	0	0.000	0.015	15.490	-0.720	-0.720	0.000	0.000	0.000	0.000
20	A	23	PHE	0	-0.008	-0.004	13.930	-0.339	-0.339	0.000	0.000	0.000	0.000
21	A	24	THR	0	0.030	0.010	19.008	0.426	0.426	0.000	0.000	0.000	0.000
22	A	25	PHE	0	-0.024	0.002	22.546	-0.323	-0.323	0.000	0.000	0.000	0.000
23	A	26	MET	0	-0.031	-0.017	24.306	0.203	0.203	0.000	0.000	0.000	0.000
24	A	27	ASP	-1	-0.818	-0.918	27.682	-9.740	-9.740	0.000	0.000	0.000	0.000
25	A	28	TYR	0	-0.063	-0.042	29.480	0.205	0.205	0.000	0.000	0.000	0.000
26	A	29	GLU	-1	-1.009	-0.989	32.243	-9.019	-9.019	0.000	0.000	0.000	0.000
27	A	30	GLN	0	-0.026	-0.002	34.819	0.297	0.297	0.000	0.000	0.000	0.000
28	A	31	ASP	-1	-0.854	-0.922	35.637	-8.074	-8.074	0.000	0.000	0.000	0.000
29	A	32	TRP	0	-0.004	-0.013	35.686	-0.260	-0.260	0.000	0.000	0.000	0.000
30	A	33	ASP	-1	-0.898	-0.970	36.389	-8.243	-8.243	0.000	0.000	0.000	0.000
31	A	34	GLY	0	-0.075	-0.045	32.535	-0.268	-0.268	0.000	0.000	0.000	0.000
32	A	35	VAL	0	-0.004	0.001	30.879	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	36	ALA	0	0.010	-0.007	27.354	-0.279	-0.279	0.000	0.000	0.000	0.000
34	A	37	ILE	0	-0.020	0.003	25.318	0.073	0.073	0.000	0.000	0.000	0.000
35	A	38	THR	0	-0.013	-0.021	22.187	-0.577	-0.577	0.000	0.000	0.000	0.000
36	A	39	LEU	0	-0.012	0.004	19.540	0.328	0.328	0.000	0.000	0.000	0.000
37	A	40	THR	0	0.021	0.009	19.083	-0.586	-0.586	0.000	0.000	0.000	0.000
38	A	41	TRP	0	0.100	0.040	11.940	-0.330	-0.330	0.000	0.000	0.000	0.000
39	A	42	SER	0	-0.080	-0.075	14.872	-0.066	-0.066	0.000	0.000	0.000	0.000
40	A	43	GLN	0	-0.024	0.001	16.657	0.110	0.110	0.000	0.000	0.000	0.000
41	A	44	LEU	0	0.028	0.032	13.706	0.300	0.300	0.000	0.000	0.000	0.000
42	A	45	TYR	0	0.035	-0.007	11.285	0.155	0.155	0.000	0.000	0.000	0.000
43	A	46	ARG	1	0.910	0.963	14.508	13.187	13.187	0.000	0.000	0.000	0.000
44	A	47	ARG	1	0.864	0.902	17.772	12.506	12.506	0.000	0.000	0.000	0.000
45	A	48	THR	0	-0.015	-0.003	12.673	0.118	0.118	0.000	0.000	0.000	0.000
46	A	49	LEU	0	-0.070	-0.023	13.702	0.211	0.211	0.000	0.000	0.000	0.000
47	A	50	ASN	0	0.021	0.001	16.562	0.471	0.471	0.000	0.000	0.000	0.000
48	A	51	VAL	0	0.008	0.030	18.238	0.412	0.412	0.000	0.000	0.000	0.000
49	A	52	ALA	0	0.007	0.002	15.517	0.319	0.319	0.000	0.000	0.000	0.000
50	A	53	GLN	0	-0.019	-0.025	17.538	0.162	0.162	0.000	0.000	0.000	0.000
51	A	54	GLU	-1	-0.941	-0.961	20.125	-10.174	-10.174	0.000	0.000	0.000	0.000
52	A	55	LEU	0	0.006	0.000	18.032	0.267	0.267	0.000	0.000	0.000	0.000
53	A	56	SER	0	-0.148	-0.071	19.116	0.231	0.231	0.000	0.000	0.000	0.000
54	A	57	ARG	1	0.880	0.942	20.680	11.068	11.068	0.000	0.000	0.000	0.000
55	A	58	CYS	0	-0.007	0.008	23.414	0.324	0.324	0.000	0.000	0.000	0.000
56	A	59	GLY	0	-0.011	0.000	22.592	-0.437	-0.437	0.000	0.000	0.000	0.000
57	A	60	SER	0	-0.113	-0.062	20.769	-0.035	-0.035	0.000	0.000	0.000	0.000
58	A	61	THR	0	0.001	-0.034	14.522	-0.147	-0.147	0.000	0.000	0.000	0.000
59	A	62	GLY	0	0.001	0.014	16.130	0.237	0.237	0.000	0.000	0.000	0.000
60	A	63	ASP	-1	-0.816	-0.874	17.061	-11.537	-11.537	0.000	0.000	0.000	0.000
61	A	64	ARG	1	0.853	0.925	18.521	12.134	12.134	0.000	0.000	0.000	0.000
62	A	65	VAL	0	-0.004	0.005	19.185	0.533	0.533	0.000	0.000	0.000	0.000
63	A	66	VAL	0	0.010	0.005	20.200	-0.529	-0.529	0.000	0.000	0.000	0.000
64	A	67	ILE	0	-0.031	0.030	18.052	0.015	0.015	0.000	0.000	0.000	0.000
65	A	68	SER	0	-0.011	-0.013	22.591	0.117	0.117	0.000	0.000	0.000	0.000
66	A	69	ALA	0	0.067	0.027	24.422	0.373	0.373	0.000	0.000	0.000	0.000
67	A	70	PRO	0	0.013	0.011	25.630	-0.251	-0.251	0.000	0.000	0.000	0.000
68	A	71	GLN	0	-0.040	-0.039	22.567	-0.272	-0.272	0.000	0.000	0.000	0.000
69	A	72	GLY	0	0.083	0.033	23.109	0.412	0.412	0.000	0.000	0.000	0.000
70	A	73	LEU	0	0.008	-0.016	20.400	-0.578	-0.578	0.000	0.000	0.000	0.000
71	A	74	GLU	-1	-0.876	-0.933	20.909	-11.949	-11.949	0.000	0.000	0.000	0.000
72	A	75	TYR	0	-0.037	-0.036	19.207	-0.647	-0.647	0.000	0.000	0.000	0.000
73	A	76	VAL	0	-0.012	-0.004	15.957	-0.559	-0.559	0.000	0.000	0.000	0.000
74	A	77	VAL	0	0.002	-0.003	16.474	-0.890	-0.890	0.000	0.000	0.000	0.000
75	A	78	ALA	0	0.031	0.024	17.268	-0.266	-0.266	0.000	0.000	0.000	0.000
76	A	79	PHE	0	-0.006	-0.035	12.126	-0.285	-0.285	0.000	0.000	0.000	0.000
77	A	80	LEU	0	-0.023	-0.026	11.147	-0.719	-0.719	0.000	0.000	0.000	0.000
78	A	81	GLY	0	0.040	0.017	13.150	-0.556	-0.556	0.000	0.000	0.000	0.000
79	A	82	ALA	0	0.021	0.001	15.402	0.099	0.099	0.000	0.000	0.000	0.000
80	A	83	LEU	0	-0.032	-0.015	9.964	-0.470	-0.470	0.000	0.000	0.000	0.000
81	A	84	GLN	0	-0.040	-0.004	10.179	-0.976	-0.976	0.000	0.000	0.000	0.000
82	A	85	ALA	0	0.009	0.026	11.910	0.196	0.196	0.000	0.000	0.000	0.000
83	A	86	GLY	0	-0.025	-0.009	12.220	0.661	0.661	0.000	0.000	0.000	0.000
84	A	87	ARG	1	0.876	0.952	13.230	14.224	14.224	0.000	0.000	0.000	0.000
85	A	88	ILE	0	-0.043	-0.016	14.266	-0.897	-0.897	0.000	0.000	0.000	0.000
86	A	89	ALA	0	0.043	0.023	15.292	0.846	0.846	0.000	0.000	0.000	0.000
87	A	90	VAL	0	0.020	0.003	17.171	-0.246	-0.246	0.000	0.000	0.000	0.000
88	A	91	PRO	0	-0.017	0.003	17.513	0.515	0.515	0.000	0.000	0.000	0.000
89	A	92	LEU	0	0.017	0.014	20.229	0.252	0.252	0.000	0.000	0.000	0.000
90	A	93	SER	0	0.014	0.010	23.907	-0.262	-0.262	0.000	0.000	0.000	0.000
91	A	94	VAL	0	0.015	0.022	26.373	0.050	0.050	0.000	0.000	0.000	0.000
92	A	95	PRO	0	-0.027	0.006	29.367	0.032	0.032	0.000	0.000	0.000	0.000
93	A	96	GLN	0	0.005	-0.008	30.921	0.030	0.030	0.000	0.000	0.000	0.000
94	A	97	GLY	0	0.016	-0.002	34.137	-0.018	-0.018	0.000	0.000	0.000	0.000
95	A	98	GLY	0	0.002	0.004	37.392	0.224	0.224	0.000	0.000	0.000	0.000
96	A	99	VAL	0	0.026	-0.008	38.378	-0.135	-0.135	0.000	0.000	0.000	0.000
97	A	100	THR	0	-0.034	-0.023	40.398	0.017	0.017	0.000	0.000	0.000	0.000
98	A	101	ASP	-1	-0.891	-0.913	35.756	-8.345	-8.345	0.000	0.000	0.000	0.000
99	A	102	GLU	-1	-0.802	-0.916	36.092	-7.854	-7.854	0.000	0.000	0.000	0.000
100	A	103	ARG	1	0.834	0.915	31.898	8.780	8.780	0.000	0.000	0.000	0.000
101	A	104	SER	0	0.033	0.010	30.095	-0.258	-0.258	0.000	0.000	0.000	0.000
102	A	105	ASP	-1	-0.822	-0.903	30.699	-8.634	-8.634	0.000	0.000	0.000	0.000
103	A	106	SER	0	-0.021	-0.013	31.351	-0.022	-0.022	0.000	0.000	0.000	0.000
104	A	107	VAL	0	0.000	0.002	25.809	-0.121	-0.121	0.000	0.000	0.000	0.000
105	A	108	LEU	0	-0.017	0.004	27.151	-0.345	-0.345	0.000	0.000	0.000	0.000
106	A	109	SER	0	-0.043	-0.029	28.330	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	110	ASP	-1	-0.867	-0.885	26.322	-10.771	-10.771	0.000	0.000	0.000	0.000
108	A	111	SER	0	-0.023	-0.017	23.290	-0.285	-0.285	0.000	0.000	0.000	0.000
109	A	112	SER	0	-0.059	-0.030	24.279	-0.108	-0.108	0.000	0.000	0.000	0.000
110	A	113	PRO	0	-0.055	-0.019	23.645	-0.191	-0.191	0.000	0.000	0.000	0.000
111	A	114	VAL	0	0.040	0.020	22.277	0.406	0.406	0.000	0.000	0.000	0.000
112	A	115	ALA	0	-0.019	-0.024	23.391	0.323	0.323	0.000	0.000	0.000	0.000
113	A	116	ILE	0	-0.025	-0.017	24.191	-0.325	-0.325	0.000	0.000	0.000	0.000
114	A	117	LEU	0	-0.005	0.008	20.101	0.239	0.239	0.000	0.000	0.000	0.000
115	A	118	THR	0	0.009	-0.012	24.362	-0.073	-0.073	0.000	0.000	0.000	0.000
116	A	119	THR	0	-0.002	-0.015	26.502	-0.224	-0.224	0.000	0.000	0.000	0.000
117	A	120	SER	0	0.072	0.017	28.843	0.263	0.263	0.000	0.000	0.000	0.000
118	A	121	SER	0	-0.070	-0.031	31.457	0.143	0.143	0.000	0.000	0.000	0.000
119	A	122	ALA	0	-0.003	-0.007	30.197	0.122	0.122	0.000	0.000	0.000	0.000
120	A	123	VAL	0	-0.015	0.003	32.074	0.061	0.061	0.000	0.000	0.000	0.000
121	A	124	ASP	-1	-0.880	-0.947	32.906	-7.816	-7.816	0.000	0.000	0.000	0.000
122	A	125	ASP	-1	-0.925	-0.970	33.915	-8.211	-8.211	0.000	0.000	0.000	0.000
123	A	126	VAL	0	-0.037	-0.040	29.547	0.014	0.014	0.000	0.000	0.000	0.000
124	A	127	VAL	0	-0.010	-0.001	32.559	0.018	0.018	0.000	0.000	0.000	0.000
125	A	128	GLN	0	-0.074	-0.031	34.875	0.211	0.211	0.000	0.000	0.000	0.000
126	A	129	HIS	1	0.793	0.919	33.511	8.495	8.495	0.000	0.000	0.000	0.000
127	A	130	VAL	0	0.092	0.059	31.348	-0.188	-0.188	0.000	0.000	0.000	0.000
128	A	131	ALA	0	0.037	0.041	34.079	0.192	0.192	0.000	0.000	0.000	0.000
129	A	132	ARG	1	0.786	0.871	35.581	7.730	7.730	0.000	0.000	0.000	0.000
130	A	133	ARG	1	0.944	0.944	35.322	7.514	7.514	0.000	0.000	0.000	0.000
131	A	134	PRO	0	0.102	0.035	33.259	-0.125	-0.125	0.000	0.000	0.000	0.000
132	A	135	GLY	0	0.016	0.017	31.441	-0.214	-0.214	0.000	0.000	0.000	0.000
133	A	136	GLU	-1	-0.814	-0.904	27.175	-9.750	-9.750	0.000	0.000	0.000	0.000
134	A	137	SER	0	-0.083	-0.029	30.924	0.249	0.249	0.000	0.000	0.000	0.000
135	A	138	PRO	0	-0.076	-0.021	32.418	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	139	PRO	0	0.022	0.019	27.691	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	140	SER	0	0.021	-0.008	27.215	0.337	0.337	0.000	0.000	0.000	0.000
138	A	141	ILE	0	-0.054	-0.011	27.685	-0.305	-0.305	0.000	0.000	0.000	0.000
139	A	142	ILE	0	-0.003	0.001	24.297	0.131	0.131	0.000	0.000	0.000	0.000
140	A	143	GLU	-1	-0.870	-0.945	27.042	-9.144	-9.144	0.000	0.000	0.000	0.000
141	A	144	VAL	0	0.017	-0.011	22.606	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	145	ASP	-1	-0.802	-0.896	25.466	-9.875	-9.875	0.000	0.000	0.000	0.000
143	A	146	LEU	0	-0.043	-0.004	27.548	0.157	0.157	0.000	0.000	0.000	0.000
144	A	147	LEU	0	-0.032	-0.002	24.145	0.129	0.129	0.000	0.000	0.000	0.000
145	A	148	ASP	-1	-0.881	-0.929	26.893	-10.156	-10.156	0.000	0.000	0.000	0.000
146	A	149	LEU	0	-0.029	-0.036	21.732	-0.425	-0.425	0.000	0.000	0.000	0.000
147	A	150	ASP	-1	-0.816	-0.877	21.974	-12.434	-12.434	0.000	0.000	0.000	0.000
148	A	151	ALA	0	0.027	0.023	23.990	0.070	0.070	0.000	0.000	0.000	0.000
149	A	152	PRO	0	-0.067	-0.012	22.635	-0.562	-0.562	0.000	0.000	0.000	0.000
150	A	153	ASN	0	0.032	-0.024	18.525	-0.104	-0.104	0.000	0.000	0.000	0.000
151	A	154	GLY	0	-0.018	-0.005	19.270	-0.346	-0.346	0.000	0.000	0.000	0.000
152	A	155	TYR	0	-0.013	-0.031	14.353	0.180	0.180	0.000	0.000	0.000	0.000
153	A	156	THR	0	-0.063	-0.024	14.252	-0.816	-0.816	0.000	0.000	0.000	0.000
154	A	157	PHE	0	-0.019	-0.020	12.502	0.572	0.572	0.000	0.000	0.000	0.000
155	A	158	LYS	1	0.896	0.956	12.795	13.445	13.445	0.000	0.000	0.000	0.000
156	A	159	GLU	-1	-0.905	-0.989	7.261	-23.301	-23.301	0.000	0.000	0.000	0.000
157	A	160	ASP	-1	-0.879	-0.923	8.791	-17.157	-17.157	0.000	0.000	0.000	0.000
158	A	161	GLU	-1	-0.971	-0.989	10.848	-16.681	-16.681	0.000	0.000	0.000	0.000
159	A	162	TYR	0	-0.075	-0.029	9.005	1.025	1.025	0.000	0.000	0.000	0.000
160	A	163	PRO	0	0.017	0.020	10.617	-0.477	-0.477	0.000	0.000	0.000	0.000
161	A	164	SER	0	0.021	-0.004	9.490	-1.752	-1.752	0.000	0.000	0.000	0.000
162	A	165	THR	0	-0.039	-0.031	10.233	-1.189	-1.189	0.000	0.000	0.000	0.000
163	A	166	ALA	0	-0.029	-0.009	9.975	0.226	0.226	0.000	0.000	0.000	0.000
164	A	167	TYR	0	-0.004	-0.032	11.690	0.247	0.247	0.000	0.000	0.000	0.000
165	A	168	LEU	0	-0.017	0.008	15.384	-0.221	-0.221	0.000	0.000	0.000	0.000
166	A	169	GLN	0	-0.037	-0.046	17.930	-0.436	-0.436	0.000	0.000	0.000	0.000
167	A	170	TYR	0	-0.038	-0.046	19.744	0.134	0.134	0.000	0.000	0.000	0.000
168	A	171	THR	0	0.003	0.018	23.369	-0.175	-0.175	0.000	0.000	0.000	0.000
169	A	172	SER	0	-0.022	-0.042	25.933	0.236	0.236	0.000	0.000	0.000	0.000
170	A	173	GLY	0	-0.036	-0.011	28.371	0.356	0.356	0.000	0.000	0.000	0.000
171	A	174	SER	0	0.012	-0.015	27.659	0.058	0.058	0.000	0.000	0.000	0.000
172	A	175	THR	0	0.048	0.007	27.994	0.253	0.253	0.000	0.000	0.000	0.000
173	A	176	ARG	1	0.794	0.929	30.655	8.777	8.777	0.000	0.000	0.000	0.000
174	A	177	THR	0	-0.019	-0.028	31.887	0.169	0.169	0.000	0.000	0.000	0.000
175	A	178	PRO	0	-0.048	-0.003	29.230	-0.277	-0.277	0.000	0.000	0.000	0.000
176	A	179	ALA	0	0.045	0.006	26.167	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	180	GLY	0	0.037	0.015	22.737	-0.137	-0.137	0.000	0.000	0.000	0.000
178	A	181	VAL	0	0.000	0.010	17.947	-0.132	-0.132	0.000	0.000	0.000	0.000
179	A	182	VAL	0	0.005	-0.011	15.737	-0.407	-0.407	0.000	0.000	0.000	0.000
180	A	183	MET	0	-0.011	0.020	13.131	-0.364	-0.364	0.000	0.000	0.000	0.000
181	A	184	SER	0	0.016	0.010	10.488	-1.079	-1.079	0.000	0.000	0.000	0.000
182	A	185	HIS	0	0.065	0.014	5.845	-2.791	-2.791	0.000	0.000	0.000	0.000
183	A	186	GLN	0	-0.055	-0.016	6.276	-4.446	-4.446	0.000	0.000	0.000	0.000
184	A	187	ASN	0	0.034	0.003	7.351	-0.412	-0.412	0.000	0.000	0.000	0.000
185	A	188	VAL	0	0.020	0.011	7.600	0.069	0.069	0.000	0.000	0.000	0.000
186	A	189	ARG	1	0.923	0.962	2.800	45.218	46.817	0.493	-0.405	-1.686	-0.003
187	A	190	VAL	0	0.061	0.020	5.815	-0.993	-0.993	0.000	0.000	0.000	0.000
188	A	191	ASN	0	0.043	0.013	7.988	2.341	2.341	0.000	0.000	0.000	0.000
189	A	192	PHE	0	-0.056	-0.013	5.070	1.710	1.710	0.000	0.000	0.000	0.000
190	A	193	GLU	-1	-0.911	-0.965	4.595	-45.915	-45.801	-0.001	-0.010	-0.102	0.000
191	A	194	GLN	0	-0.003	-0.018	8.339	0.255	0.255	0.000	0.000	0.000	0.000
192	A	195	LEU	0	-0.025	-0.003	11.872	1.519	1.519	0.000	0.000	0.000	0.000
193	A	196	MET	0	-0.031	0.009	9.777	2.168	2.168	0.000	0.000	0.000	0.000
194	A	197	SER	0	-0.007	0.012	12.447	1.551	1.551	0.000	0.000	0.000	0.000
195	A	198	GLY	0	-0.014	-0.008	14.003	1.289	1.289	0.000	0.000	0.000	0.000
196	A	199	TYR	0	-0.043	-0.036	14.547	1.528	1.528	0.000	0.000	0.000	0.000
197	A	200	PHE	0	-0.005	-0.008	14.625	1.272	1.272	0.000	0.000	0.000	0.000
198	A	201	ALA	0	0.061	0.031	15.623	-0.995	-0.995	0.000	0.000	0.000	0.000
199	A	202	ASP	-1	-0.939	-0.970	17.792	-14.851	-14.851	0.000	0.000	0.000	0.000
200	A	203	THR	0	-0.117	-0.071	14.327	0.654	0.654	0.000	0.000	0.000	0.000
201	A	204	ASP	-1	-0.933	-0.965	10.276	-29.734	-29.734	0.000	0.000	0.000	0.000
202	A	205	GLY	0	0.016	0.026	10.890	-2.102	-2.102	0.000	0.000	0.000	0.000
203	A	206	ILE	0	-0.063	-0.035	9.456	-1.150	-1.150	0.000	0.000	0.000	0.000
204	A	207	PRO	0	-0.009	-0.004	11.549	1.702	1.702	0.000	0.000	0.000	0.000
205	A	208	PRO	0	0.001	0.017	14.503	-0.328	-0.328	0.000	0.000	0.000	0.000
206	A	209	PRO	0	0.011	-0.018	17.102	-0.101	-0.101	0.000	0.000	0.000	0.000
207	A	210	ASN	0	-0.030	-0.020	18.350	0.757	0.757	0.000	0.000	0.000	0.000
208	A	211	SER	0	0.042	0.033	17.335	0.501	0.501	0.000	0.000	0.000	0.000
209	A	212	ALA	0	0.004	-0.008	17.793	-0.669	-0.669	0.000	0.000	0.000	0.000
210	A	213	LEU	0	0.005	0.032	16.062	0.642	0.642	0.000	0.000	0.000	0.000
211	A	214	VAL	0	0.006	0.016	18.578	0.421	0.421	0.000	0.000	0.000	0.000
212	A	215	SER	0	-0.003	-0.002	19.823	0.158	0.158	0.000	0.000	0.000	0.000
213	A	216	TRP	0	0.027	0.011	21.966	0.091	0.091	0.000	0.000	0.000	0.000
214	A	217	LEU	0	-0.007	-0.003	20.357	0.540	0.540	0.000	0.000	0.000	0.000
215	A	218	PRO	0	-0.034	-0.006	21.941	-0.254	-0.254	0.000	0.000	0.000	0.000
216	A	219	PHE	0	0.056	0.013	19.333	-0.392	-0.392	0.000	0.000	0.000	0.000
217	A	220	TYR	0	-0.007	0.008	19.426	-0.436	-0.436	0.000	0.000	0.000	0.000
218	A	221	HIS	1	0.936	0.978	20.944	11.977	11.977	0.000	0.000	0.000	0.000
219	A	222	ASP	-1	-0.875	-0.944	21.432	-12.274	-12.274	0.000	0.000	0.000	0.000
220	A	223	MET	0	0.003	0.007	16.109	-0.096	-0.096	0.000	0.000	0.000	0.000
221	A	224	GLY	0	0.024	0.015	17.353	-0.702	-0.702	0.000	0.000	0.000	0.000
222	A	225	LEU	0	0.004	0.006	14.353	-0.460	-0.460	0.000	0.000	0.000	0.000
223	A	226	VAL	0	0.011	-0.012	11.738	-0.942	-0.942	0.000	0.000	0.000	0.000
224	A	227	ILE	0	0.012	-0.003	12.818	-1.429	-1.429	0.000	0.000	0.000	0.000
225	A	228	GLY	0	0.000	0.001	15.252	-0.282	-0.282	0.000	0.000	0.000	0.000
226	A	229	ILE	0	0.008	0.004	12.681	-0.012	-0.012	0.000	0.000	0.000	0.000
227	A	230	CYS	0	-0.036	-0.026	9.300	-1.086	-1.086	0.000	0.000	0.000	0.000
228	A	231	ALA	0	0.019	0.013	9.124	-2.582	-2.582	0.000	0.000	0.000	0.000
229	A	232	PRO	0	0.036	0.024	9.781	-2.428	-2.428	0.000	0.000	0.000	0.000
230	A	233	ILE	0	-0.021	0.004	7.803	-1.031	-1.031	0.000	0.000	0.000	0.000
231	A	234	LEU	0	-0.064	-0.049	3.499	-2.946	-2.647	0.006	-0.045	-0.261	0.000
232	A	235	GLY	0	-0.040	-0.019	5.679	-5.361	-5.361	0.000	0.000	0.000	0.000
233	A	236	GLY	0	-0.014	0.003	8.174	0.461	0.461	0.000	0.000	0.000	0.000
234	A	237	TYR	0	-0.065	-0.038	9.974	2.228	2.228	0.000	0.000	0.000	0.000
235	A	238	PRO	0	-0.007	-0.009	13.215	-0.071	-0.071	0.000	0.000	0.000	0.000
236	A	239	ALA	0	0.024	0.002	16.339	-0.171	-0.171	0.000	0.000	0.000	0.000
237	A	240	VAL	0	-0.017	-0.007	18.218	0.546	0.546	0.000	0.000	0.000	0.000
238	A	241	LEU	0	-0.014	-0.024	18.162	0.086	0.086	0.000	0.000	0.000	0.000
239	A	242	THR	0	0.042	0.019	22.447	0.623	0.623	0.000	0.000	0.000	0.000
240	A	243	SER	0	0.055	0.025	24.677	-0.321	-0.321	0.000	0.000	0.000	0.000
241	A	244	PRO	0	0.050	0.012	25.849	0.283	0.283	0.000	0.000	0.000	0.000
242	A	245	VAL	0	0.004	0.008	28.575	0.275	0.275	0.000	0.000	0.000	0.000
243	A	246	SER	0	0.046	0.031	30.038	0.404	0.404	0.000	0.000	0.000	0.000
244	A	247	PHE	0	0.003	0.011	29.249	0.225	0.225	0.000	0.000	0.000	0.000
245	A	248	LEU	0	0.007	-0.011	31.327	0.280	0.280	0.000	0.000	0.000	0.000
246	A	249	GLN	0	0.039	0.046	34.103	0.099	0.099	0.000	0.000	0.000	0.000
247	A	250	ARG	1	0.888	0.932	34.773	8.556	8.556	0.000	0.000	0.000	0.000
248	A	251	PRO	0	0.011	0.009	33.194	-0.207	-0.207	0.000	0.000	0.000	0.000
249	A	252	ALA	0	0.049	0.021	32.934	-0.254	-0.254	0.000	0.000	0.000	0.000
250	A	253	ARG	1	0.812	0.905	31.246	8.838	8.838	0.000	0.000	0.000	0.000
251	A	254	TRP	0	-0.019	-0.014	25.458	0.004	0.004	0.000	0.000	0.000	0.000
252	A	255	MET	0	-0.003	0.000	28.762	-0.329	-0.329	0.000	0.000	0.000	0.000
253	A	256	HIS	0	-0.062	-0.053	30.725	-0.209	-0.209	0.000	0.000	0.000	0.000
254	A	257	LEU	0	-0.014	-0.009	26.265	-0.107	-0.107	0.000	0.000	0.000	0.000
255	A	258	MET	0	-0.059	-0.020	25.311	-0.531	-0.531	0.000	0.000	0.000	0.000
256	A	259	ALA	0	-0.015	0.005	27.121	-0.015	-0.015	0.000	0.000	0.000	0.000
257	A	260	SER	0	-0.026	-0.016	27.109	0.516	0.516	0.000	0.000	0.000	0.000
258	A	261	ASP	-1	-0.970	-0.983	27.818	-10.924	-10.924	0.000	0.000	0.000	0.000
259	A	262	PHE	0	-0.009	-0.001	22.528	-0.331	-0.331	0.000	0.000	0.000	0.000
260	A	263	HIS	0	-0.013	0.000	21.703	0.490	0.490	0.000	0.000	0.000	0.000
261	A	264	ALA	0	0.014	0.016	21.411	-0.752	-0.752	0.000	0.000	0.000	0.000
262	A	265	PHE	0	0.035	0.024	14.948	0.393	0.393	0.000	0.000	0.000	0.000
263	A	266	SER	0	-0.026	-0.037	20.269	-0.035	-0.035	0.000	0.000	0.000	0.000
264	A	267	ALA	0	0.034	0.017	20.061	-0.216	-0.216	0.000	0.000	0.000	0.000
265	A	268	ALA	0	-0.027	0.000	22.125	0.218	0.218	0.000	0.000	0.000	0.000
266	A	269	PRO	0	0.064	0.034	24.942	0.009	0.009	0.000	0.000	0.000	0.000
267	A	270	ASN	0	0.091	0.044	27.279	0.486	0.486	0.000	0.000	0.000	0.000
268	A	271	PHE	0	0.073	0.013	29.666	0.196	0.196	0.000	0.000	0.000	0.000
269	A	272	ALA	0	0.001	0.013	29.110	0.285	0.285	0.000	0.000	0.000	0.000
270	A	273	PHE	0	0.043	0.014	26.699	0.174	0.174	0.000	0.000	0.000	0.000
271	A	274	GLU	-1	-0.889	-0.941	32.341	-8.011	-8.011	0.000	0.000	0.000	0.000
272	A	275	LEU	0	-0.026	-0.020	33.343	0.275	0.275	0.000	0.000	0.000	0.000
273	A	276	ALA	0	0.033	0.006	32.528	0.210	0.210	0.000	0.000	0.000	0.000
274	A	277	ALA	0	0.013	0.031	34.691	0.168	0.168	0.000	0.000	0.000	0.000
275	A	278	ARG	1	0.833	0.910	37.226	8.128	8.128	0.000	0.000	0.000	0.000
276	A	279	ARG	1	0.811	0.900	37.617	8.356	8.356	0.000	0.000	0.000	0.000
277	A	280	THR	0	-0.017	0.000	36.237	-0.041	-0.041	0.000	0.000	0.000	0.000
278	A	281	THR	0	-0.027	-0.016	38.775	0.111	0.111	0.000	0.000	0.000	0.000
279	A	282	ASP	-1	-0.785	-0.913	40.510	-7.578	-7.578	0.000	0.000	0.000	0.000
280	A	283	ASP	-1	-0.899	-0.943	41.779	-7.017	-7.017	0.000	0.000	0.000	0.000
281	A	284	ASP	-1	-0.850	-0.909	38.309	-7.975	-7.975	0.000	0.000	0.000	0.000
282	A	285	MET	0	-0.017	-0.003	34.301	-0.310	-0.310	0.000	0.000	0.000	0.000
283	A	286	ALA	0	0.013	0.011	38.404	-0.069	-0.069	0.000	0.000	0.000	0.000
284	A	287	GLY	0	-0.038	-0.021	39.016	-0.070	-0.070	0.000	0.000	0.000	0.000
285	A	288	ARG	1	0.872	0.957	32.276	9.083	9.083	0.000	0.000	0.000	0.000
286	A	289	ASP	-1	-0.808	-0.905	33.145	-9.142	-9.142	0.000	0.000	0.000	0.000
287	A	290	LEU	0	-0.030	-0.038	30.518	-0.284	-0.284	0.000	0.000	0.000	0.000
288	A	291	GLY	0	-0.008	0.005	29.958	-0.263	-0.263	0.000	0.000	0.000	0.000
289	A	292	ASN	0	-0.017	-0.012	26.344	0.012	0.012	0.000	0.000	0.000	0.000
290	A	293	ILE	0	-0.073	-0.020	24.833	-0.540	-0.540	0.000	0.000	0.000	0.000
291	A	294	LEU	0	-0.052	-0.019	19.432	0.073	0.073	0.000	0.000	0.000	0.000
292	A	295	THR	0	-0.033	-0.034	20.257	0.412	0.412	0.000	0.000	0.000	0.000
293	A	296	ILE	0	-0.029	-0.008	22.037	-0.260	-0.260	0.000	0.000	0.000	0.000
294	A	297	LEU	0	-0.004	0.006	17.838	0.522	0.522	0.000	0.000	0.000	0.000
295	A	298	SER	0	-0.055	-0.034	22.557	0.347	0.347	0.000	0.000	0.000	0.000
296	A	299	GLY	0	0.030	0.009	24.078	-0.195	-0.195	0.000	0.000	0.000	0.000
297	A	300	SER	0	0.085	0.010	24.933	0.292	0.292	0.000	0.000	0.000	0.000
298	A	301	GLU	-1	-0.988	-0.980	26.835	-10.486	-10.486	0.000	0.000	0.000	0.000
299	A	302	ARG	1	0.912	0.941	28.610	9.368	9.368	0.000	0.000	0.000	0.000
300	A	303	VAL	0	0.011	0.030	29.126	0.161	0.161	0.000	0.000	0.000	0.000
301	A	304	GLN	0	-0.050	-0.008	32.001	0.411	0.411	0.000	0.000	0.000	0.000
302	A	305	ALA	0	0.063	0.016	34.560	-0.134	-0.134	0.000	0.000	0.000	0.000
303	A	306	ALA	0	0.019	-0.001	35.518	-0.111	-0.111	0.000	0.000	0.000	0.000
304	A	307	THR	0	-0.078	-0.023	33.399	0.141	0.141	0.000	0.000	0.000	0.000
305	A	308	ILE	0	0.044	0.018	29.952	0.037	0.037	0.000	0.000	0.000	0.000
306	A	309	LYS	1	0.929	0.976	33.198	8.431	8.431	0.000	0.000	0.000	0.000
307	A	310	ARG	1	0.978	1.004	36.026	8.029	8.029	0.000	0.000	0.000	0.000
308	A	311	PHE	0	-0.040	-0.020	30.488	0.142	0.142	0.000	0.000	0.000	0.000
309	A	312	ALA	0	0.025	-0.008	33.543	0.002	0.002	0.000	0.000	0.000	0.000
310	A	313	ASP	-1	-0.854	-0.931	34.893	-8.087	-8.087	0.000	0.000	0.000	0.000
311	A	314	ARG	1	0.719	0.865	37.355	8.180	8.180	0.000	0.000	0.000	0.000
312	A	315	PHE	0	-0.002	-0.013	34.348	0.165	0.165	0.000	0.000	0.000	0.000
313	A	316	ALA	0	0.051	0.042	36.130	-0.109	-0.109	0.000	0.000	0.000	0.000
314	A	317	ARG	1	0.826	0.907	37.452	7.481	7.481	0.000	0.000	0.000	0.000
315	A	318	PHE	0	-0.038	-0.022	36.299	0.142	0.142	0.000	0.000	0.000	0.000
316	A	319	ASN	0	-0.004	-0.011	33.940	-0.142	-0.142	0.000	0.000	0.000	0.000
317	A	320	LEU	0	-0.015	0.026	30.015	-0.310	-0.310	0.000	0.000	0.000	0.000
318	A	321	GLN	0	0.010	-0.002	29.893	0.278	0.278	0.000	0.000	0.000	0.000
319	A	322	GLU	-1	-0.844	-0.950	30.320	-9.351	-9.351	0.000	0.000	0.000	0.000
320	A	323	ARG	1	0.932	0.972	27.761	10.703	10.703	0.000	0.000	0.000	0.000
321	A	324	VAL	0	0.005	0.022	25.656	-0.331	-0.331	0.000	0.000	0.000	0.000
322	A	325	ILE	0	-0.021	-0.003	25.125	-0.489	-0.489	0.000	0.000	0.000	0.000
323	A	326	ARG	1	0.877	0.939	22.688	12.607	12.607	0.000	0.000	0.000	0.000
324	A	327	PRO	0	-0.027	-0.001	23.920	-0.366	-0.366	0.000	0.000	0.000	0.000
325	A	328	SER	0	0.012	-0.017	19.610	-0.370	-0.370	0.000	0.000	0.000	0.000
326	A	329	TYR	0	-0.026	-0.044	21.532	0.359	0.359	0.000	0.000	0.000	0.000
327	A	330	TRP	0	0.008	-0.006	19.150	-0.796	-0.796	0.000	0.000	0.000	0.000
328	A	331	LEU	0	0.016	0.016	20.011	0.666	0.666	0.000	0.000	0.000	0.000
329	A	332	ALA	0	0.000	-0.007	20.309	-0.622	-0.622	0.000	0.000	0.000	0.000
330	A	333	GLU	-1	-0.811	-0.899	21.099	-11.548	-11.548	0.000	0.000	0.000	0.000
331	A	334	ALA	0	0.005	0.003	19.959	-0.163	-0.163	0.000	0.000	0.000	0.000
332	A	335	THR	0	-0.051	-0.017	14.559	-0.902	-0.902	0.000	0.000	0.000	0.000
333	A	336	VAL	0	0.030	0.010	15.804	-1.093	-1.093	0.000	0.000	0.000	0.000
334	A	337	TYR	0	0.001	0.003	14.460	1.132	1.132	0.000	0.000	0.000	0.000
335	A	338	VAL	0	-0.008	-0.010	15.932	-0.730	-0.730	0.000	0.000	0.000	0.000
336	A	339	ALA	0	0.013	0.010	18.294	-0.370	-0.370	0.000	0.000	0.000	0.000
337	A	340	THR	0	0.041	0.023	18.617	-0.007	-0.007	0.000	0.000	0.000	0.000
338	A	341	SER	0	0.009	0.018	21.534	0.299	0.299	0.000	0.000	0.000	0.000
339	A	342	LYN	0	0.039	0.029	23.279	-0.387	-0.387	0.000	0.000	0.000	0.000
340	A	343	PRO	0	0.016	0.022	21.658	0.384	0.384	0.000	0.000	0.000	0.000
341	A	344	GLY	0	0.080	0.027	23.897	0.197	0.197	0.000	0.000	0.000	0.000
342	A	345	GLN	0	-0.146	-0.105	26.664	0.008	0.008	0.000	0.000	0.000	0.000
343	A	346	PRO	0	0.041	0.026	28.669	-0.264	-0.264	0.000	0.000	0.000	0.000
344	A	347	PRO	0	0.002	0.017	28.490	-0.030	-0.030	0.000	0.000	0.000	0.000
345	A	348	GLU	-1	-0.835	-0.915	29.914	-9.539	-9.539	0.000	0.000	0.000	0.000
346	A	349	THR	0	-0.030	-0.027	31.774	-0.237	-0.237	0.000	0.000	0.000	0.000
347	A	350	VAL	0	0.008	0.014	34.336	0.204	0.204	0.000	0.000	0.000	0.000
348	A	351	ASP	-1	-0.858	-0.872	36.550	-7.891	-7.891	0.000	0.000	0.000	0.000
349	A	352	PHE	0	0.008	-0.011	35.061	0.040	0.040	0.000	0.000	0.000	0.000
350	A	353	ASP	-1	-0.827	-0.897	40.517	-6.757	-6.757	0.000	0.000	0.000	0.000
351	A	354	THR	0	0.048	-0.022	42.756	-0.172	-0.172	0.000	0.000	0.000	0.000
352	A	355	GLU	-1	-0.927	-0.947	43.780	-6.452	-6.452	0.000	0.000	0.000	0.000
353	A	356	SER	0	-0.088	-0.080	43.865	0.003	0.003	0.000	0.000	0.000	0.000
354	A	357	LEU	0	0.014	0.023	37.301	-0.066	-0.066	0.000	0.000	0.000	0.000
355	A	358	SER	0	-0.082	-0.049	40.647	-0.138	-0.138	0.000	0.000	0.000	0.000
356	A	359	ALA	0	-0.074	-0.032	42.797	0.028	0.028	0.000	0.000	0.000	0.000
357	A	360	GLY	0	0.007	0.009	39.743	0.021	0.021	0.000	0.000	0.000	0.000
358	A	361	HIS	0	-0.027	-0.017	39.571	-0.226	-0.226	0.000	0.000	0.000	0.000
359	A	362	ALA	0	0.011	0.007	37.288	0.128	0.128	0.000	0.000	0.000	0.000
360	A	363	LYS	1	0.919	0.946	39.317	7.170	7.170	0.000	0.000	0.000	0.000
361	A	364	PRO	0	0.025	0.008	39.131	0.138	0.138	0.000	0.000	0.000	0.000
362	A	365	CYS	0	-0.069	-0.023	41.212	0.071	0.071	0.000	0.000	0.000	0.000
363	A	366	ALA	0	0.061	0.027	42.106	-0.014	-0.014	0.000	0.000	0.000	0.000
364	A	367	GLY	0	-0.011	-0.027	43.786	0.178	0.178	0.000	0.000	0.000	0.000
365	A	368	GLY	0	-0.039	-0.002	45.817	-0.033	-0.033	0.000	0.000	0.000	0.000
366	A	369	GLY	0	-0.025	-0.008	45.670	-0.089	-0.089	0.000	0.000	0.000	0.000
367	A	370	ALA	0	0.019	0.035	42.491	-0.016	-0.016	0.000	0.000	0.000	0.000
368	A	371	THR	0	-0.013	0.005	38.358	-0.107	-0.107	0.000	0.000	0.000	0.000
369	A	372	SER	0	-0.026	-0.053	37.601	-0.060	-0.060	0.000	0.000	0.000	0.000
370	A	373	LEU	0	-0.065	-0.024	33.076	-0.141	-0.141	0.000	0.000	0.000	0.000
371	A	374	ILE	0	-0.018	-0.013	28.416	0.031	0.031	0.000	0.000	0.000	0.000
372	A	375	SER	0	0.004	0.011	29.608	-0.220	-0.220	0.000	0.000	0.000	0.000
373	A	376	TYR	0	-0.037	-0.027	24.144	-0.380	-0.380	0.000	0.000	0.000	0.000
374	A	377	MET	0	0.005	-0.004	22.718	0.504	0.504	0.000	0.000	0.000	0.000
375	A	378	LEU	0	0.023	0.016	22.626	-0.471	-0.471	0.000	0.000	0.000	0.000
376	A	379	PRO	0	-0.035	0.004	17.880	-0.188	-0.188	0.000	0.000	0.000	0.000
377	A	380	ARG	1	0.896	0.944	16.553	15.372	15.372	0.000	0.000	0.000	0.000
378	A	381	SER	0	0.000	0.017	12.243	0.280	0.280	0.000	0.000	0.000	0.000
379	A	382	PRO	0	0.013	0.019	14.849	-0.626	-0.626	0.000	0.000	0.000	0.000
380	A	383	ILE	0	0.008	-0.003	16.425	0.520	0.520	0.000	0.000	0.000	0.000
381	A	384	VAL	0	0.040	0.008	19.890	0.138	0.138	0.000	0.000	0.000	0.000
382	A	385	ARG	1	0.825	0.898	23.123	12.495	12.495	0.000	0.000	0.000	0.000
383	A	386	ILE	0	0.002	0.033	26.468	-0.095	-0.095	0.000	0.000	0.000	0.000
384	A	387	VAL	0	-0.001	-0.005	28.532	0.150	0.150	0.000	0.000	0.000	0.000
385	A	388	ASP	-1	-0.791	-0.890	31.250	-8.298	-8.298	0.000	0.000	0.000	0.000
386	A	389	SER	0	-0.032	-0.025	33.024	-0.074	-0.074	0.000	0.000	0.000	0.000
387	A	390	ASP	-1	-0.929	-0.962	34.019	-8.072	-8.072	0.000	0.000	0.000	0.000
388	A	391	THR	0	-0.064	-0.038	36.434	0.023	0.023	0.000	0.000	0.000	0.000
389	A	392	CYS	0	-0.065	-0.028	31.533	-0.122	-0.122	0.000	0.000	0.000	0.000
390	A	393	ILE	0	0.009	0.011	31.960	-0.247	-0.247	0.000	0.000	0.000	0.000
391	A	394	GLU	-1	-0.774	-0.872	29.422	-10.588	-10.588	0.000	0.000	0.000	0.000
392	A	395	CYS	0	-0.040	-0.004	32.180	0.316	0.316	0.000	0.000	0.000	0.000
393	A	396	PRO	0	-0.041	-0.008	33.309	-0.212	-0.212	0.000	0.000	0.000	0.000
394	A	397	ASP	-1	-0.859	-0.943	32.069	-9.889	-9.889	0.000	0.000	0.000	0.000
395	A	398	GLY	0	-0.055	-0.028	34.516	0.280	0.280	0.000	0.000	0.000	0.000
396	A	399	THR	0	-0.050	-0.019	36.173	0.321	0.321	0.000	0.000	0.000	0.000
397	A	400	VAL	0	-0.052	-0.031	34.978	-0.264	-0.264	0.000	0.000	0.000	0.000
398	A	401	GLY	0	0.035	0.010	33.700	0.207	0.207	0.000	0.000	0.000	0.000
399	A	402	GLU	-1	-0.802	-0.883	28.968	-10.341	-10.341	0.000	0.000	0.000	0.000
400	A	403	ILE	0	-0.043	-0.008	24.979	-0.162	-0.162	0.000	0.000	0.000	0.000
401	A	404	TRP	0	-0.043	-0.041	25.199	-0.221	-0.221	0.000	0.000	0.000	0.000
402	A	405	VAL	0	0.011	-0.012	18.826	-0.218	-0.218	0.000	0.000	0.000	0.000
403	A	406	HIS	0	-0.028	-0.009	18.586	-0.316	-0.316	0.000	0.000	0.000	0.000
404	A	407	GLY	0	0.051	0.002	15.309	-0.219	-0.219	0.000	0.000	0.000	0.000
405	A	408	ASP	-1	-0.858	-0.917	10.065	-23.553	-23.553	0.000	0.000	0.000	0.000
406	A	409	ASN	0	-0.083	-0.045	11.155	-0.923	-0.923	0.000	0.000	0.000	0.000
407	A	410	VAL	0	-0.036	-0.001	12.378	0.692	0.692	0.000	0.000	0.000	0.000
408	A	411	ALA	0	-0.003	0.003	15.374	-0.245	-0.245	0.000	0.000	0.000	0.000
409	A	412	ASN	0	0.003	-0.016	15.161	0.667	0.667	0.000	0.000	0.000	0.000
410	A	413	GLY	0	0.028	0.016	18.291	0.728	0.728	0.000	0.000	0.000	0.000
411	A	414	TYR	0	-0.039	-0.029	20.164	-0.591	-0.591	0.000	0.000	0.000	0.000
412	A	415	TRP	0	-0.016	-0.023	18.814	-0.392	-0.392	0.000	0.000	0.000	0.000
413	A	416	GLN	0	-0.044	-0.018	22.555	0.646	0.646	0.000	0.000	0.000	0.000
414	A	417	LYS	1	0.971	0.996	25.179	10.664	10.664	0.000	0.000	0.000	0.000
415	A	418	PRO	0	0.006	0.025	26.044	-0.292	-0.292	0.000	0.000	0.000	0.000
416	A	419	ASP	-1	-0.868	-0.929	27.085	-9.367	-9.367	0.000	0.000	0.000	0.000
417	A	420	GLU	-1	-0.881	-0.949	27.682	-10.027	-10.027	0.000	0.000	0.000	0.000
418	A	421	SER	0	-0.037	-0.039	23.423	-0.394	-0.394	0.000	0.000	0.000	0.000
419	A	422	GLU	-1	-0.922	-0.942	24.744	-11.282	-11.282	0.000	0.000	0.000	0.000
420	A	423	ARG	1	0.958	0.979	26.837	9.333	9.333	0.000	0.000	0.000	0.000
421	A	424	THR	0	-0.076	-0.038	24.298	0.189	0.189	0.000	0.000	0.000	0.000
422	A	425	PHE	0	-0.013	-0.033	19.620	-0.154	-0.154	0.000	0.000	0.000	0.000
423	A	426	GLY	0	0.029	0.025	22.293	-0.539	-0.539	0.000	0.000	0.000	0.000
424	A	427	GLY	0	0.007	0.029	24.780	0.401	0.401	0.000	0.000	0.000	0.000
425	A	428	LYS	1	0.885	0.931	25.345	9.981	9.981	0.000	0.000	0.000	0.000
426	A	429	ILE	0	0.005	0.009	26.457	0.356	0.356	0.000	0.000	0.000	0.000
427	A	430	VAL	0	-0.026	-0.019	29.195	-0.014	-0.014	0.000	0.000	0.000	0.000
428	A	431	THR	0	-0.102	-0.057	32.598	0.165	0.165	0.000	0.000	0.000	0.000
429	A	432	PRO	0	-0.003	0.010	28.100	0.130	0.130	0.000	0.000	0.000	0.000
430	A	433	SER	0	-0.023	-0.038	29.794	0.055	0.055	0.000	0.000	0.000	0.000
431	A	434	PRO	0	-0.028	-0.033	28.591	-0.358	-0.358	0.000	0.000	0.000	0.000
432	A	435	GLY	0	-0.023	-0.019	25.079	-0.062	-0.062	0.000	0.000	0.000	0.000
433	A	436	THR	0	-0.025	0.014	23.875	-0.840	-0.840	0.000	0.000	0.000	0.000
434	A	437	PRO	0	0.008	0.011	20.578	0.420	0.420	0.000	0.000	0.000	0.000
435	A	438	GLU	-1	-0.844	-0.937	23.592	-10.592	-10.592	0.000	0.000	0.000	0.000
436	A	439	GLY	0	0.006	0.013	23.089	0.368	0.368	0.000	0.000	0.000	0.000
437	A	440	PRO	0	-0.049	-0.013	19.348	-0.321	-0.321	0.000	0.000	0.000	0.000
438	A	441	TRP	0	-0.013	-0.016	20.759	-0.801	-0.801	0.000	0.000	0.000	0.000
439	A	442	LEU	0	-0.023	-0.008	20.264	0.243	0.243	0.000	0.000	0.000	0.000
440	A	443	ARG	1	0.846	0.935	22.788	10.037	10.037	0.000	0.000	0.000	0.000
441	A	444	THR	0	-0.017	-0.035	23.579	0.142	0.142	0.000	0.000	0.000	0.000
442	A	445	GLY	0	0.010	0.028	26.011	0.047	0.047	0.000	0.000	0.000	0.000
443	A	446	ASP	-1	-0.888	-0.915	26.830	-10.879	-10.879	0.000	0.000	0.000	0.000
444	A	447	SER	0	-0.009	-0.010	29.855	-0.045	-0.045	0.000	0.000	0.000	0.000
445	A	448	GLY	0	0.045	-0.009	30.874	-0.094	-0.094	0.000	0.000	0.000	0.000
446	A	449	PHE	0	0.010	-0.005	31.381	0.195	0.195	0.000	0.000	0.000	0.000
447	A	450	VAL	0	0.063	0.018	28.153	-0.293	-0.293	0.000	0.000	0.000	0.000
448	A	451	THR	0	0.006	-0.004	30.985	0.422	0.422	0.000	0.000	0.000	0.000
449	A	452	ASP	-1	-0.915	-0.949	32.102	-9.204	-9.204	0.000	0.000	0.000	0.000
450	A	453	GLY	0	-0.038	-0.017	28.280	-0.198	-0.198	0.000	0.000	0.000	0.000
451	A	454	LYS	1	0.829	0.909	26.873	10.005	10.005	0.000	0.000	0.000	0.000
452	A	455	MET	0	0.013	0.016	24.518	0.062	0.062	0.000	0.000	0.000	0.000
453	A	456	PHE	0	0.010	-0.008	28.217	-0.065	-0.065	0.000	0.000	0.000	0.000
454	A	457	ILE	0	-0.004	-0.010	26.410	0.008	0.008	0.000	0.000	0.000	0.000
455	A	458	ILE	0	-0.026	-0.005	30.491	0.151	0.151	0.000	0.000	0.000	0.000
456	A	459	GLY	0	-0.009	0.004	32.139	0.144	0.144	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:4:ARG)