FMO DATABASE

FMODB ID: 5J7VZ

Calculation Name: 3AFE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3AFE

Chain ID: A

ChEMBL ID:

UniProt ID: P9WJA1

Base Structure: X-ray

Registration Date: 2023-09-24

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	OptHSide
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	388
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6468016.338322
FMO2-HF: Nuclear repulsion	6319885.146874
FMO2-HF: Total energy	-148131.191448
FMO2-MP2: Total energy	-148568.073127

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:7:ARG)

Summations of interaction energy for fragment #1(A:7: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.
-189.687	-183.603	16.364	-8.601	-13.849	-0.08

Interaction energy analysis for fragmet #1(A:7:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.922 / q_NPA : 0.964

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	9	ALA	0	0.059	0.007	3.481	-6.522	-2.944	0.021	-1.894	-1.706	0.006
4	A	10	GLN	0	0.015	0.000	5.668	-0.918	-0.918	0.000	0.000	0.000	0.000
5	A	11	SER	0	-0.055	-0.016	2.939	-3.226	-2.195	0.153	-0.370	-0.814	-0.001
6	A	12	VAL	0	0.004	0.001	2.658	-0.944	0.184	0.614	-0.345	-1.397	-0.003
7	A	13	LEU	0	-0.016	0.000	4.745	2.975	3.051	-0.001	-0.007	-0.067	0.000
8	A	14	ALA	0	0.017	0.004	7.783	1.638	1.638	0.000	0.000	0.000	0.000
9	A	15	ALA	0	-0.015	-0.016	5.424	2.290	2.290	0.000	0.000	0.000	0.000
10	A	16	ILE	0	0.020	0.008	7.321	1.921	1.921	0.000	0.000	0.000	0.000
11	A	17	ASP	-1	-0.803	-0.892	9.589	-20.498	-20.498	0.000	0.000	0.000	0.000
12	A	18	ASN	0	-0.129	-0.067	9.944	3.363	3.363	0.000	0.000	0.000	0.000
13	A	19	LEU	0	0.042	0.026	7.786	0.662	0.662	0.000	0.000	0.000	0.000
14	A	20	LEU	0	-0.053	-0.017	11.855	1.667	1.667	0.000	0.000	0.000	0.000
15	A	21	PRO	0	-0.016	-0.013	15.027	1.188	1.188	0.000	0.000	0.000	0.000
16	A	22	GLU	-1	-0.776	-0.875	12.502	-21.852	-21.852	0.000	0.000	0.000	0.000
17	A	23	ILE	0	-0.015	-0.008	12.466	0.884	0.884	0.000	0.000	0.000	0.000
18	A	24	ARG	1	0.851	0.915	16.777	15.433	15.433	0.000	0.000	0.000	0.000
19	A	25	ASP	-1	-0.884	-0.925	19.766	-13.641	-13.641	0.000	0.000	0.000	0.000
20	A	26	ARG	1	0.734	0.839	14.009	20.107	20.107	0.000	0.000	0.000	0.000
21	A	27	ALA	0	-0.015	0.008	20.600	0.478	0.478	0.000	0.000	0.000	0.000
22	A	28	GLN	0	-0.051	-0.042	22.410	0.162	0.162	0.000	0.000	0.000	0.000
23	A	29	ALA	0	0.049	0.025	22.372	0.276	0.276	0.000	0.000	0.000	0.000
24	A	30	THR	0	0.000	-0.013	19.858	0.094	0.094	0.000	0.000	0.000	0.000
25	A	31	GLU	-1	-0.772	-0.847	22.420	-10.921	-10.921	0.000	0.000	0.000	0.000
26	A	32	ASP	-1	-0.877	-0.928	25.796	-10.607	-10.607	0.000	0.000	0.000	0.000
27	A	33	LEU	0	-0.050	-0.026	21.449	0.276	0.276	0.000	0.000	0.000	0.000
28	A	34	ARG	1	0.734	0.844	25.341	10.918	10.918	0.000	0.000	0.000	0.000
29	A	35	ARG	1	0.886	0.927	20.198	14.404	14.404	0.000	0.000	0.000	0.000
30	A	36	LEU	0	0.012	0.014	15.244	0.008	0.008	0.000	0.000	0.000	0.000
31	A	37	PRO	0	0.041	0.024	17.200	0.097	0.097	0.000	0.000	0.000	0.000
32	A	38	ASP	-1	-0.809	-0.903	15.667	-17.398	-17.398	0.000	0.000	0.000	0.000
33	A	39	GLU	-1	-0.862	-0.904	13.771	-19.318	-19.318	0.000	0.000	0.000	0.000
34	A	40	THR	0	0.018	0.002	12.281	-1.507	-1.507	0.000	0.000	0.000	0.000
35	A	41	VAL	0	0.000	0.006	11.170	-2.379	-2.379	0.000	0.000	0.000	0.000
36	A	42	LYS	1	0.872	0.913	8.489	28.706	28.706	0.000	0.000	0.000	0.000
37	A	43	ALA	0	0.032	0.026	7.804	-3.892	-3.892	0.000	0.000	0.000	0.000
38	A	44	LEU	0	-0.007	-0.017	6.523	-5.110	-5.110	0.000	0.000	0.000	0.000
39	A	45	ASP	-1	-0.823	-0.913	5.972	-40.130	-40.130	0.000	0.000	0.000	0.000
40	A	46	ASP	-1	-0.845	-0.885	3.715	-49.552	-48.376	0.001	-0.652	-0.526	-0.003
41	A	47	VAL	0	-0.067	-0.024	1.771	-39.794	-41.956	12.094	-5.513	-4.420	-0.068
42	A	48	GLY	0	0.016	0.000	2.671	-10.680	-9.051	2.993	-1.435	-3.188	-0.009
43	A	49	PHE	0	0.000	0.009	3.285	9.112	7.465	0.261	1.923	-0.536	0.000
44	A	50	PHE	0	0.026	-0.007	6.811	3.341	3.341	0.000	0.000	0.000	0.000
45	A	51	THR	0	0.008	0.012	3.747	0.286	0.678	0.001	-0.091	-0.302	0.000
46	A	52	LEU	0	-0.020	0.007	6.186	2.643	2.643	0.000	0.000	0.000	0.000
47	A	53	LEU	0	0.013	0.001	7.403	1.859	1.859	0.000	0.000	0.000	0.000
48	A	54	GLN	0	-0.026	0.017	8.310	-0.627	-0.627	0.000	0.000	0.000	0.000
49	A	55	PRO	0	0.003	0.012	9.981	-1.612	-1.612	0.000	0.000	0.000	0.000
50	A	56	GLN	0	0.034	0.007	9.728	-1.881	-1.881	0.000	0.000	0.000	0.000
51	A	57	GLN	0	-0.076	-0.043	10.745	-0.493	-0.493	0.000	0.000	0.000	0.000
52	A	58	TRP	0	-0.023	-0.018	11.328	0.331	0.331	0.000	0.000	0.000	0.000
53	A	59	GLY	0	0.003	-0.004	7.852	-1.338	-1.338	0.000	0.000	0.000	0.000
54	A	60	GLY	0	-0.032	-0.014	5.972	-5.781	-5.781	0.000	0.000	0.000	0.000
55	A	61	LEU	0	-0.030	-0.035	2.724	0.226	1.109	0.227	-0.217	-0.893	-0.002
56	A	62	GLN	0	-0.052	-0.014	6.828	3.023	3.023	0.000	0.000	0.000	0.000
57	A	63	CYS	0	-0.063	-0.028	8.099	1.624	1.624	0.000	0.000	0.000	0.000
58	A	64	ASP	-1	-0.836	-0.927	10.027	-16.699	-16.699	0.000	0.000	0.000	0.000
59	A	65	PRO	0	0.037	0.011	12.648	-0.914	-0.914	0.000	0.000	0.000	0.000
60	A	66	ALA	0	0.018	0.007	14.657	-0.057	-0.057	0.000	0.000	0.000	0.000
61	A	67	LEU	0	-0.004	-0.011	9.939	0.092	0.092	0.000	0.000	0.000	0.000
62	A	68	PHE	0	0.017	0.016	10.446	-0.825	-0.825	0.000	0.000	0.000	0.000
63	A	69	PHE	0	0.018	-0.007	12.154	0.117	0.117	0.000	0.000	0.000	0.000
64	A	70	GLU	-1	-0.761	-0.839	14.149	-17.140	-17.140	0.000	0.000	0.000	0.000
65	A	71	ALA	0	0.010	0.018	10.919	0.398	0.398	0.000	0.000	0.000	0.000
66	A	72	THR	0	-0.020	-0.010	12.899	0.768	0.768	0.000	0.000	0.000	0.000
67	A	73	ARG	1	0.790	0.893	15.355	16.967	16.967	0.000	0.000	0.000	0.000
68	A	74	ARG	1	0.826	0.873	12.999	21.846	21.846	0.000	0.000	0.000	0.000
69	A	75	LEU	0	0.030	0.031	12.184	0.776	0.776	0.000	0.000	0.000	0.000
70	A	76	ALA	0	-0.006	-0.005	16.288	0.811	0.811	0.000	0.000	0.000	0.000
71	A	77	SER	0	-0.147	-0.066	19.185	0.974	0.974	0.000	0.000	0.000	0.000
72	A	78	VAL	0	-0.049	-0.034	17.232	0.685	0.685	0.000	0.000	0.000	0.000
73	A	79	CYM	-1	-0.791	-0.798	18.690	-15.134	-15.134	0.000	0.000	0.000	0.000
74	A	80	GLY	0	0.043	0.017	19.859	-0.568	-0.568	0.000	0.000	0.000	0.000
75	A	81	SER	0	0.009	-0.012	21.303	-0.153	-0.153	0.000	0.000	0.000	0.000
76	A	82	THR	0	0.002	-0.090	15.325	-0.463	-0.463	0.000	0.000	0.000	0.000
77	A	83	GLY	0	-0.010	0.010	16.482	-1.163	-1.163	0.000	0.000	0.000	0.000
78	A	84	TRP	0	-0.052	-0.035	17.815	-0.230	-0.230	0.000	0.000	0.000	0.000
79	A	85	VAL	0	0.021	0.006	16.081	-0.036	-0.036	0.000	0.000	0.000	0.000
80	A	86	SER	0	-0.021	-0.017	13.335	-0.936	-0.936	0.000	0.000	0.000	0.000
81	A	87	SER	0	-0.014	-0.014	14.314	-1.234	-1.234	0.000	0.000	0.000	0.000
82	A	88	ILE	0	-0.009	-0.013	16.109	-0.249	-0.249	0.000	0.000	0.000	0.000
83	A	89	VAL	0	0.013	0.009	13.584	0.162	0.162	0.000	0.000	0.000	0.000
84	A	90	GLY	0	0.008	0.005	12.293	-0.744	-0.744	0.000	0.000	0.000	0.000
85	A	91	VAL	0	-0.018	-0.009	13.139	-0.360	-0.360	0.000	0.000	0.000	0.000
86	A	92	HIS	0	-0.013	0.003	15.667	1.307	1.307	0.000	0.000	0.000	0.000
87	A	93	ASN	0	0.028	0.007	10.230	2.308	2.308	0.000	0.000	0.000	0.000
88	A	94	TRP	0	-0.020	-0.022	14.029	0.231	0.231	0.000	0.000	0.000	0.000
89	A	95	HIS	0	-0.023	-0.011	15.585	0.535	0.535	0.000	0.000	0.000	0.000
90	A	96	LEU	0	0.009	-0.002	15.801	0.964	0.964	0.000	0.000	0.000	0.000
91	A	97	ALA	0	0.019	0.024	15.683	0.480	0.480	0.000	0.000	0.000	0.000
92	A	98	LEU	0	-0.004	0.003	17.662	0.680	0.680	0.000	0.000	0.000	0.000
93	A	99	PHE	0	-0.028	-0.018	20.981	0.919	0.919	0.000	0.000	0.000	0.000
94	A	100	ASP	-1	-0.864	-0.933	21.963	-12.343	-12.343	0.000	0.000	0.000	0.000
95	A	101	GLN	0	0.074	0.065	18.615	-0.458	-0.458	0.000	0.000	0.000	0.000
96	A	102	ARG	1	0.917	0.957	21.172	10.784	10.784	0.000	0.000	0.000	0.000
97	A	103	ALA	0	0.008	-0.002	22.349	-0.149	-0.149	0.000	0.000	0.000	0.000
98	A	104	GLN	0	0.020	0.027	17.222	-1.251	-1.251	0.000	0.000	0.000	0.000
99	A	105	GLU	-1	-0.891	-0.938	17.537	-16.327	-16.327	0.000	0.000	0.000	0.000
100	A	106	GLU	-1	-0.829	-0.890	19.001	-12.533	-12.533	0.000	0.000	0.000	0.000
101	A	107	VAL	0	-0.066	-0.029	15.777	-0.043	-0.043	0.000	0.000	0.000	0.000
102	A	108	TRP	0	-0.076	-0.053	12.650	-0.560	-0.560	0.000	0.000	0.000	0.000
103	A	109	GLY	0	0.023	0.028	14.551	-0.858	-0.858	0.000	0.000	0.000	0.000
104	A	110	GLU	-1	-1.002	-0.994	16.484	-15.623	-15.623	0.000	0.000	0.000	0.000
105	A	111	ASP	-1	-0.776	-0.864	11.339	-25.369	-25.369	0.000	0.000	0.000	0.000
106	A	112	PRO	0	0.009	-0.003	9.114	0.034	0.034	0.000	0.000	0.000	0.000
107	A	113	SER	0	-0.094	-0.051	7.915	-1.329	-1.329	0.000	0.000	0.000	0.000
108	A	114	THR	0	-0.036	-0.025	9.518	1.019	1.019	0.000	0.000	0.000	0.000
109	A	115	ARG	1	0.855	0.929	9.840	24.848	24.848	0.000	0.000	0.000	0.000
110	A	116	ILE	0	-0.015	-0.008	14.189	1.362	1.362	0.000	0.000	0.000	0.000
111	A	117	SER	0	0.014	0.008	17.329	-0.556	-0.556	0.000	0.000	0.000	0.000
112	A	118	SER	0	-0.011	-0.021	19.940	0.448	0.448	0.000	0.000	0.000	0.000
113	A	119	SER	0	-0.006	-0.002	23.163	0.206	0.206	0.000	0.000	0.000	0.000
114	A	120	TYR	0	0.017	-0.031	21.810	0.198	0.198	0.000	0.000	0.000	0.000
115	A	121	ALA	0	-0.013	0.005	27.750	0.284	0.284	0.000	0.000	0.000	0.000
116	A	122	PRO	0	-0.016	-0.009	31.389	-0.054	-0.054	0.000	0.000	0.000	0.000
117	A	123	MET	0	-0.042	0.003	30.982	0.338	0.338	0.000	0.000	0.000	0.000
118	A	124	GLY	0	0.027	0.010	34.835	0.127	0.127	0.000	0.000	0.000	0.000
119	A	125	ALA	0	-0.054	-0.028	35.574	0.027	0.027	0.000	0.000	0.000	0.000
120	A	126	GLY	0	0.049	0.039	34.998	-0.083	-0.083	0.000	0.000	0.000	0.000
121	A	127	VAL	0	-0.046	-0.023	35.862	0.130	0.130	0.000	0.000	0.000	0.000
122	A	128	VAL	0	-0.016	-0.007	38.398	-0.124	-0.124	0.000	0.000	0.000	0.000
123	A	129	VAL	0	-0.001	0.008	37.942	0.243	0.243	0.000	0.000	0.000	0.000
124	A	130	ASP	-1	-0.885	-0.941	38.819	-7.626	-7.626	0.000	0.000	0.000	0.000
125	A	131	GLY	0	-0.024	-0.019	36.523	-0.138	-0.138	0.000	0.000	0.000	0.000
126	A	132	GLY	0	-0.032	-0.031	34.314	-0.381	-0.381	0.000	0.000	0.000	0.000
127	A	133	TYR	0	-0.031	-0.009	32.272	0.229	0.229	0.000	0.000	0.000	0.000
128	A	134	LEU	0	-0.001	0.016	34.958	-0.155	-0.155	0.000	0.000	0.000	0.000
129	A	135	VAL	0	0.000	-0.003	31.643	0.166	0.166	0.000	0.000	0.000	0.000
130	A	136	ASN	0	-0.048	-0.034	34.783	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	137	GLY	0	0.023	-0.012	34.846	0.044	0.044	0.000	0.000	0.000	0.000
132	A	138	SER	0	-0.013	-0.002	33.461	-0.135	-0.135	0.000	0.000	0.000	0.000
133	A	139	TRP	0	0.002	0.006	29.434	0.187	0.187	0.000	0.000	0.000	0.000
134	A	140	ASN	0	0.008	-0.010	29.885	-0.399	-0.399	0.000	0.000	0.000	0.000
135	A	141	TRP	0	0.015	0.007	25.830	-0.298	-0.298	0.000	0.000	0.000	0.000
136	A	142	SER	0	0.009	-0.005	23.909	-0.433	-0.433	0.000	0.000	0.000	0.000
137	A	143	SER	0	-0.021	-0.034	21.503	-0.150	-0.150	0.000	0.000	0.000	0.000
138	A	144	GLY	0	0.031	0.011	18.700	-0.541	-0.541	0.000	0.000	0.000	0.000
139	A	145	CYS	0	-0.046	0.000	18.842	-0.380	-0.380	0.000	0.000	0.000	0.000
140	A	146	ASP	-1	-0.908	-0.963	20.604	-13.147	-13.147	0.000	0.000	0.000	0.000
141	A	147	HIS	0	-0.092	-0.057	15.492	-0.755	-0.755	0.000	0.000	0.000	0.000
142	A	148	ALA	0	-0.033	0.001	15.671	-1.365	-1.365	0.000	0.000	0.000	0.000
143	A	149	SER	0	0.004	-0.005	17.286	0.709	0.709	0.000	0.000	0.000	0.000
144	A	150	TRP	0	0.032	0.015	18.254	1.137	1.137	0.000	0.000	0.000	0.000
145	A	151	THR	0	0.002	0.017	20.285	-0.621	-0.621	0.000	0.000	0.000	0.000
146	A	152	PHE	0	0.033	0.002	19.186	0.447	0.447	0.000	0.000	0.000	0.000
147	A	153	VAL	0	0.020	0.007	24.016	0.050	0.050	0.000	0.000	0.000	0.000
148	A	154	GLY	0	0.034	0.029	27.659	0.029	0.029	0.000	0.000	0.000	0.000
149	A	155	GLY	0	0.014	-0.005	29.769	0.261	0.261	0.000	0.000	0.000	0.000
150	A	156	PRO	0	-0.025	-0.007	33.305	-0.125	-0.125	0.000	0.000	0.000	0.000
151	A	157	VAL	0	0.027	0.019	34.580	-0.030	-0.030	0.000	0.000	0.000	0.000
152	A	158	ILE	0	-0.042	-0.029	36.972	0.224	0.224	0.000	0.000	0.000	0.000
153	A	159	LYS	1	0.919	0.929	40.535	7.149	7.149	0.000	0.000	0.000	0.000
154	A	160	ASP	-1	-0.871	-0.926	42.726	-6.851	-6.851	0.000	0.000	0.000	0.000
155	A	161	GLY	0	0.027	0.014	44.831	0.141	0.141	0.000	0.000	0.000	0.000
156	A	162	ARG	1	0.938	0.972	44.795	7.046	7.046	0.000	0.000	0.000	0.000
157	A	163	PRO	0	0.020	-0.003	40.164	-0.110	-0.110	0.000	0.000	0.000	0.000
158	A	164	VAL	0	-0.084	-0.037	39.400	0.155	0.155	0.000	0.000	0.000	0.000
159	A	165	ASP	-1	-0.787	-0.868	34.552	-9.376	-9.376	0.000	0.000	0.000	0.000
160	A	166	PHE	0	-0.022	-0.029	31.588	0.160	0.160	0.000	0.000	0.000	0.000
161	A	167	GLY	0	0.021	0.018	29.952	-0.127	-0.127	0.000	0.000	0.000	0.000
162	A	168	SER	0	-0.029	-0.003	25.586	-0.072	-0.072	0.000	0.000	0.000	0.000
163	A	169	PHE	0	-0.007	-0.009	27.479	0.024	0.024	0.000	0.000	0.000	0.000
164	A	170	LEU	0	-0.009	0.008	20.806	-0.139	-0.139	0.000	0.000	0.000	0.000
165	A	171	ILE	0	0.005	-0.007	24.493	0.341	0.341	0.000	0.000	0.000	0.000
166	A	172	PRO	0	0.069	0.049	22.881	-0.511	-0.511	0.000	0.000	0.000	0.000
167	A	173	ARG	1	0.907	0.920	22.100	12.780	12.780	0.000	0.000	0.000	0.000
168	A	174	SER	0	-0.032	-0.019	24.095	0.221	0.221	0.000	0.000	0.000	0.000
169	A	175	GLU	-1	-0.946	-0.975	27.054	-10.206	-10.206	0.000	0.000	0.000	0.000
170	A	176	TYR	0	0.009	0.011	22.491	0.196	0.196	0.000	0.000	0.000	0.000
171	A	177	GLU	-1	-0.819	-0.878	28.280	-9.539	-9.539	0.000	0.000	0.000	0.000
172	A	178	ILE	0	0.012	-0.002	23.606	0.077	0.077	0.000	0.000	0.000	0.000
173	A	179	LYS	1	0.781	0.874	28.099	9.228	9.228	0.000	0.000	0.000	0.000
174	A	180	ASP	-1	-0.746	-0.850	29.305	-10.796	-10.796	0.000	0.000	0.000	0.000
175	A	181	VAL	0	-0.049	-0.039	30.282	0.404	0.404	0.000	0.000	0.000	0.000
176	A	182	TRP	0	-0.050	-0.005	26.461	0.318	0.318	0.000	0.000	0.000	0.000
177	A	183	TYR	0	-0.038	-0.025	30.096	-0.074	-0.074	0.000	0.000	0.000	0.000
178	A	184	VAL	0	0.012	0.020	29.340	0.371	0.371	0.000	0.000	0.000	0.000
179	A	185	VAL	0	-0.013	-0.020	32.249	-0.060	-0.060	0.000	0.000	0.000	0.000
180	A	186	GLY	0	0.011	-0.003	29.822	0.022	0.022	0.000	0.000	0.000	0.000
181	A	187	LEU	0	-0.040	-0.020	23.693	-0.022	-0.022	0.000	0.000	0.000	0.000
182	A	188	ARG	1	0.920	0.964	25.975	10.087	10.087	0.000	0.000	0.000	0.000
183	A	189	GLY	0	0.105	0.046	22.993	0.068	0.068	0.000	0.000	0.000	0.000
184	A	190	THR	0	-0.101	-0.043	21.359	-0.527	-0.527	0.000	0.000	0.000	0.000
185	A	191	GLY	0	0.077	0.046	21.881	-0.440	-0.440	0.000	0.000	0.000	0.000
186	A	192	SER	0	-0.044	-0.009	23.755	-0.446	-0.446	0.000	0.000	0.000	0.000
187	A	193	ASN	0	0.020	0.017	25.404	0.934	0.934	0.000	0.000	0.000	0.000
188	A	194	THR	0	-0.008	-0.014	27.386	-0.191	-0.191	0.000	0.000	0.000	0.000
189	A	195	LEU	0	-0.017	0.013	25.081	-0.052	-0.052	0.000	0.000	0.000	0.000
190	A	196	VAL	0	-0.040	-0.011	29.170	0.308	0.308	0.000	0.000	0.000	0.000
191	A	197	VAL	0	0.041	0.018	29.963	-0.178	-0.178	0.000	0.000	0.000	0.000
192	A	198	LYS	1	0.910	0.956	32.708	8.136	8.136	0.000	0.000	0.000	0.000
193	A	199	ASP	-1	-0.869	-0.931	35.959	-7.941	-7.941	0.000	0.000	0.000	0.000
194	A	200	VAL	0	0.027	0.024	30.614	0.025	0.025	0.000	0.000	0.000	0.000
195	A	201	PHE	0	-0.015	-0.007	33.080	-0.035	-0.035	0.000	0.000	0.000	0.000
196	A	202	VAL	0	0.005	0.007	28.690	-0.328	-0.328	0.000	0.000	0.000	0.000
197	A	203	PRO	0	0.030	0.025	28.805	0.330	0.330	0.000	0.000	0.000	0.000
198	A	204	ARG	1	0.950	0.952	30.084	8.769	8.769	0.000	0.000	0.000	0.000
199	A	205	HIS	0	-0.059	-0.047	25.513	0.313	0.313	0.000	0.000	0.000	0.000
200	A	206	ARG	1	0.852	0.912	23.719	11.532	11.532	0.000	0.000	0.000	0.000
201	A	207	PHE	0	-0.031	-0.003	26.575	-0.014	-0.014	0.000	0.000	0.000	0.000
202	A	208	LEU	0	-0.019	0.001	23.922	0.039	0.039	0.000	0.000	0.000	0.000
203	A	209	SER	0	-0.030	-0.035	27.601	-0.020	-0.020	0.000	0.000	0.000	0.000
204	A	210	TYR	0	0.043	-0.012	26.320	-0.107	-0.107	0.000	0.000	0.000	0.000
205	A	211	LYS	1	0.861	0.910	29.503	8.793	8.793	0.000	0.000	0.000	0.000
206	A	212	ALA	0	0.044	0.024	29.371	0.020	0.020	0.000	0.000	0.000	0.000
207	A	213	MET	0	-0.012	0.011	23.107	-0.131	-0.131	0.000	0.000	0.000	0.000
208	A	214	ASN	0	-0.050	-0.024	26.995	-0.092	-0.092	0.000	0.000	0.000	0.000
209	A	215	ASP	-1	-0.877	-0.908	29.377	-9.281	-9.281	0.000	0.000	0.000	0.000
210	A	216	HIS	0	-0.013	0.001	25.424	-0.220	-0.220	0.000	0.000	0.000	0.000
211	A	217	THR	0	-0.028	-0.025	27.817	-0.074	-0.074	0.000	0.000	0.000	0.000
212	A	218	ALA	0	-0.039	-0.010	24.945	0.101	0.101	0.000	0.000	0.000	0.000
213	A	219	GLY	0	0.078	0.024	25.793	-0.114	-0.114	0.000	0.000	0.000	0.000
214	A	220	GLY	0	0.017	0.027	21.553	-0.024	-0.024	0.000	0.000	0.000	0.000
215	A	221	LEU	0	-0.038	-0.021	21.144	-0.566	-0.566	0.000	0.000	0.000	0.000
216	A	222	ALA	0	-0.086	-0.040	22.710	0.008	0.008	0.000	0.000	0.000	0.000
217	A	223	THR	0	-0.053	-0.045	19.602	0.157	0.157	0.000	0.000	0.000	0.000
218	A	224	ASN	0	-0.044	-0.014	16.705	-1.382	-1.382	0.000	0.000	0.000	0.000
219	A	225	SER	0	0.017	-0.008	18.228	0.089	0.089	0.000	0.000	0.000	0.000
220	A	226	ALA	0	0.009	0.014	14.557	0.530	0.530	0.000	0.000	0.000	0.000
221	A	227	PRO	0	0.065	0.015	15.957	0.305	0.305	0.000	0.000	0.000	0.000
222	A	228	VAL	0	0.067	0.033	13.450	0.885	0.885	0.000	0.000	0.000	0.000
223	A	229	TYR	0	-0.032	-0.031	12.876	0.266	0.266	0.000	0.000	0.000	0.000
224	A	230	LYS	1	0.906	0.962	18.690	14.503	14.503	0.000	0.000	0.000	0.000
225	A	231	MET	0	-0.059	-0.005	18.530	0.693	0.693	0.000	0.000	0.000	0.000
226	A	232	PRO	0	0.035	0.016	21.582	0.062	0.062	0.000	0.000	0.000	0.000
227	A	233	TRP	0	0.066	0.032	21.085	-0.411	-0.411	0.000	0.000	0.000	0.000
228	A	234	GLY	0	-0.032	-0.046	24.572	-0.111	-0.111	0.000	0.000	0.000	0.000
229	A	235	THR	0	-0.050	-0.045	22.918	0.373	0.373	0.000	0.000	0.000	0.000
230	A	236	MET	0	0.018	0.022	18.018	-0.417	-0.417	0.000	0.000	0.000	0.000
231	A	237	HIS	0	0.004	0.000	20.864	0.028	0.028	0.000	0.000	0.000	0.000
232	A	238	PRO	0	0.000	-0.014	22.687	-0.078	-0.078	0.000	0.000	0.000	0.000
233	A	239	THR	0	0.005	0.000	20.125	0.164	0.164	0.000	0.000	0.000	0.000
234	A	240	THR	0	-0.057	-0.020	18.074	-0.161	-0.161	0.000	0.000	0.000	0.000
235	A	241	ILE	0	0.012	0.010	20.016	-0.268	-0.268	0.000	0.000	0.000	0.000
236	A	242	SER	0	-0.011	-0.008	23.153	0.191	0.191	0.000	0.000	0.000	0.000
237	A	243	ALA	0	0.005	0.000	19.057	0.194	0.194	0.000	0.000	0.000	0.000
238	A	244	PRO	0	0.041	0.019	18.739	0.120	0.120	0.000	0.000	0.000	0.000
239	A	245	ILE	0	0.025	0.002	20.765	0.321	0.321	0.000	0.000	0.000	0.000
240	A	246	VAL	0	-0.006	-0.009	23.038	0.333	0.333	0.000	0.000	0.000	0.000
241	A	247	GLY	0	0.033	0.005	21.073	0.171	0.171	0.000	0.000	0.000	0.000
242	A	248	MET	0	-0.035	0.005	22.005	0.376	0.376	0.000	0.000	0.000	0.000
243	A	249	ALA	0	-0.033	-0.016	24.631	0.444	0.444	0.000	0.000	0.000	0.000
244	A	250	TYR	0	-0.004	-0.013	23.200	0.230	0.230	0.000	0.000	0.000	0.000
245	A	251	GLY	0	0.046	0.035	24.552	0.134	0.134	0.000	0.000	0.000	0.000
246	A	252	ALA	0	-0.030	-0.019	25.143	0.370	0.370	0.000	0.000	0.000	0.000
247	A	253	TYR	0	-0.016	-0.010	28.049	0.373	0.373	0.000	0.000	0.000	0.000
248	A	254	ALA	0	0.041	0.017	26.149	0.408	0.408	0.000	0.000	0.000	0.000
249	A	255	ALA	0	0.033	0.027	28.192	0.259	0.259	0.000	0.000	0.000	0.000
250	A	256	HIS	0	0.011	-0.004	29.446	0.391	0.391	0.000	0.000	0.000	0.000
251	A	257	VAL	0	-0.030	-0.021	31.022	0.392	0.392	0.000	0.000	0.000	0.000
252	A	258	GLU	-1	-0.941	-0.958	27.275	-11.135	-11.135	0.000	0.000	0.000	0.000
253	A	259	HIS	0	-0.020	-0.012	32.087	0.170	0.170	0.000	0.000	0.000	0.000
254	A	260	GLN	0	0.022	-0.005	34.710	0.543	0.543	0.000	0.000	0.000	0.000
255	A	261	GLY	0	0.030	0.009	35.818	0.269	0.269	0.000	0.000	0.000	0.000
256	A	262	LYS	1	0.817	0.929	34.767	9.209	9.209	0.000	0.000	0.000	0.000
257	A	263	ARG	1	0.889	0.944	38.738	7.754	7.754	0.000	0.000	0.000	0.000
258	A	264	VAL	0	-0.016	-0.019	40.329	0.208	0.208	0.000	0.000	0.000	0.000
259	A	265	ARG	1	0.975	0.987	34.962	8.889	8.889	0.000	0.000	0.000	0.000
260	A	266	ALA	0	-0.006	0.007	41.796	0.153	0.153	0.000	0.000	0.000	0.000
261	A	267	ALA	0	-0.077	-0.029	44.201	0.193	0.193	0.000	0.000	0.000	0.000
262	A	268	PHE	0	-0.007	-0.012	44.399	0.097	0.097	0.000	0.000	0.000	0.000
263	A	269	ALA	0	0.018	0.010	46.535	0.036	0.036	0.000	0.000	0.000	0.000
264	A	270	GLY	0	-0.035	-0.020	49.053	0.160	0.160	0.000	0.000	0.000	0.000
265	A	271	GLU	-1	-0.896	-0.964	50.690	-6.089	-6.089	0.000	0.000	0.000	0.000
266	A	272	LYS	1	0.926	0.968	51.344	6.215	6.215	0.000	0.000	0.000	0.000
267	A	273	ALA	0	-0.034	0.016	50.123	0.054	0.054	0.000	0.000	0.000	0.000
268	A	274	LYS	1	0.942	0.970	49.357	6.158	6.158	0.000	0.000	0.000	0.000
269	A	275	ASP	-1	-0.771	-0.889	46.961	-7.016	-7.016	0.000	0.000	0.000	0.000
270	A	276	ASP	-1	-0.882	-0.947	44.440	-7.260	-7.260	0.000	0.000	0.000	0.000
271	A	277	PRO	0	0.018	-0.004	44.158	-0.206	-0.206	0.000	0.000	0.000	0.000
272	A	278	PHE	0	0.049	0.020	43.740	-0.153	-0.153	0.000	0.000	0.000	0.000
273	A	279	ALA	0	-0.016	-0.006	40.839	-0.185	-0.185	0.000	0.000	0.000	0.000
274	A	280	LYS	1	0.875	0.935	39.242	7.063	7.063	0.000	0.000	0.000	0.000
275	A	281	VAL	0	0.022	0.015	39.035	-0.194	-0.194	0.000	0.000	0.000	0.000
276	A	282	ARG	1	0.841	0.927	38.592	7.699	7.699	0.000	0.000	0.000	0.000
277	A	283	ILE	0	-0.013	-0.009	34.029	-0.220	-0.220	0.000	0.000	0.000	0.000
278	A	284	ALA	0	0.004	0.000	34.579	-0.302	-0.302	0.000	0.000	0.000	0.000
279	A	285	GLU	-1	-0.909	-0.950	35.243	-8.144	-8.144	0.000	0.000	0.000	0.000
280	A	286	ALA	0	0.025	0.017	33.286	-0.183	-0.183	0.000	0.000	0.000	0.000
281	A	287	ALA	0	0.016	0.012	30.645	-0.317	-0.317	0.000	0.000	0.000	0.000
282	A	288	SER	0	0.010	0.006	30.460	-0.261	-0.261	0.000	0.000	0.000	0.000
283	A	289	ASP	-1	-0.869	-0.930	31.897	-9.158	-9.158	0.000	0.000	0.000	0.000
284	A	290	ILE	0	-0.052	-0.038	26.785	-0.198	-0.198	0.000	0.000	0.000	0.000
285	A	291	ASP	-1	-0.830	-0.889	27.022	-11.545	-11.545	0.000	0.000	0.000	0.000
286	A	292	ALA	0	-0.019	-0.003	27.527	-0.250	-0.250	0.000	0.000	0.000	0.000
287	A	293	ALA	0	-0.053	-0.034	27.795	-0.040	-0.040	0.000	0.000	0.000	0.000
288	A	294	TRP	0	0.053	0.018	18.435	-0.070	-0.070	0.000	0.000	0.000	0.000
289	A	295	ARG	1	0.850	0.902	24.244	10.710	10.710	0.000	0.000	0.000	0.000
290	A	296	GLN	0	0.003	0.009	25.538	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	297	LEU	0	-0.029	0.010	22.720	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	298	ILE	0	0.008	0.011	17.929	-0.266	-0.266	0.000	0.000	0.000	0.000
293	A	299	GLY	0	0.038	0.034	21.610	-0.314	-0.314	0.000	0.000	0.000	0.000
294	A	300	ASN	0	-0.032	-0.038	24.169	0.231	0.231	0.000	0.000	0.000	0.000
295	A	301	VAL	0	0.025	0.019	18.652	0.006	0.006	0.000	0.000	0.000	0.000
296	A	302	SER	0	-0.018	-0.033	19.975	-0.548	-0.548	0.000	0.000	0.000	0.000
297	A	303	ASP	-1	-0.937	-0.961	20.979	-11.400	-11.400	0.000	0.000	0.000	0.000
298	A	304	GLU	-1	-0.850	-0.933	22.754	-12.270	-12.270	0.000	0.000	0.000	0.000
299	A	305	TYR	0	0.040	-0.002	14.087	0.076	0.076	0.000	0.000	0.000	0.000
300	A	306	ALA	0	-0.017	-0.002	20.316	-0.075	-0.075	0.000	0.000	0.000	0.000
301	A	307	LEU	0	-0.054	-0.025	21.818	0.328	0.328	0.000	0.000	0.000	0.000
302	A	308	LEU	0	0.019	0.017	20.921	0.159	0.159	0.000	0.000	0.000	0.000
303	A	309	ALA	0	-0.057	-0.023	18.651	0.025	0.025	0.000	0.000	0.000	0.000
304	A	310	ALA	0	-0.027	-0.011	20.355	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	311	GLY	0	-0.037	-0.017	23.454	0.517	0.517	0.000	0.000	0.000	0.000
306	A	312	LYS	1	0.904	0.963	25.358	10.283	10.283	0.000	0.000	0.000	0.000
307	A	313	GLU	-1	-0.897	-0.949	26.364	-10.017	-10.017	0.000	0.000	0.000	0.000
308	A	314	ILE	0	-0.039	-0.023	23.818	0.127	0.127	0.000	0.000	0.000	0.000
309	A	315	PRO	0	0.016	0.007	28.391	0.194	0.194	0.000	0.000	0.000	0.000
310	A	316	PHE	0	0.022	-0.003	31.120	-0.233	-0.233	0.000	0.000	0.000	0.000
311	A	317	GLU	-1	-0.739	-0.842	32.696	-9.482	-9.482	0.000	0.000	0.000	0.000
312	A	318	LEU	0	0.006	0.034	26.464	0.008	0.008	0.000	0.000	0.000	0.000
313	A	319	ARG	1	0.968	0.980	28.050	10.199	10.199	0.000	0.000	0.000	0.000
314	A	320	ALA	0	-0.017	-0.001	29.843	-0.088	-0.088	0.000	0.000	0.000	0.000
315	A	321	ARG	1	0.799	0.854	29.714	9.890	9.890	0.000	0.000	0.000	0.000
316	A	322	ALA	0	0.011	0.007	26.760	-0.062	-0.062	0.000	0.000	0.000	0.000
317	A	323	ARG	1	0.864	0.921	28.572	10.232	10.232	0.000	0.000	0.000	0.000
318	A	324	ARG	1	0.800	0.901	30.299	9.258	9.258	0.000	0.000	0.000	0.000
319	A	325	ASP	-1	-0.755	-0.865	29.188	-9.866	-9.866	0.000	0.000	0.000	0.000
320	A	326	GLN	0	0.042	0.017	25.708	0.159	0.159	0.000	0.000	0.000	0.000
321	A	327	VAL	0	-0.018	0.007	28.078	-0.111	-0.111	0.000	0.000	0.000	0.000
322	A	328	ARG	1	0.882	0.945	30.782	8.953	8.953	0.000	0.000	0.000	0.000
323	A	329	ALA	0	0.000	-0.002	26.996	0.144	0.144	0.000	0.000	0.000	0.000
324	A	330	THR	0	0.008	0.010	27.977	-0.166	-0.166	0.000	0.000	0.000	0.000
325	A	331	GLY	0	0.013	0.006	29.217	0.086	0.086	0.000	0.000	0.000	0.000
326	A	332	ARG	1	0.848	0.917	31.115	9.944	9.944	0.000	0.000	0.000	0.000
327	A	333	SER	0	-0.003	-0.004	27.887	-0.007	-0.007	0.000	0.000	0.000	0.000
328	A	334	ILE	0	0.013	0.004	29.938	0.064	0.064	0.000	0.000	0.000	0.000
329	A	335	ALA	0	0.021	0.022	32.255	0.182	0.182	0.000	0.000	0.000	0.000
330	A	336	SER	0	-0.026	-0.023	31.788	0.273	0.273	0.000	0.000	0.000	0.000
331	A	337	ILE	0	0.002	0.001	28.327	0.146	0.146	0.000	0.000	0.000	0.000
332	A	338	ASP	-1	-0.802	-0.880	32.617	-8.886	-8.886	0.000	0.000	0.000	0.000
333	A	339	ARG	1	0.838	0.918	35.984	8.827	8.827	0.000	0.000	0.000	0.000
334	A	340	LEU	0	-0.029	-0.013	31.571	0.167	0.167	0.000	0.000	0.000	0.000
335	A	341	PHE	0	0.005	-0.009	34.295	0.061	0.061	0.000	0.000	0.000	0.000
336	A	342	GLU	-1	-0.847	-0.905	35.830	-7.600	-7.600	0.000	0.000	0.000	0.000
337	A	343	ALA	0	-0.023	-0.019	38.253	0.163	0.163	0.000	0.000	0.000	0.000
338	A	344	SER	0	-0.040	-0.026	35.432	0.020	0.020	0.000	0.000	0.000	0.000
339	A	345	GLY	0	-0.037	-0.002	37.765	0.045	0.045	0.000	0.000	0.000	0.000
340	A	346	ALA	0	0.028	-0.007	39.397	-0.142	-0.142	0.000	0.000	0.000	0.000
341	A	347	THR	0	0.010	0.000	36.821	0.035	0.035	0.000	0.000	0.000	0.000
342	A	348	ALA	0	-0.018	-0.012	34.971	-0.250	-0.250	0.000	0.000	0.000	0.000
343	A	349	LEU	0	0.009	-0.004	35.286	-0.158	-0.158	0.000	0.000	0.000	0.000
344	A	350	SER	0	-0.054	-0.037	34.765	0.085	0.085	0.000	0.000	0.000	0.000
345	A	351	ASN	0	0.039	0.011	32.962	-0.279	-0.279	0.000	0.000	0.000	0.000
346	A	352	GLU	-1	-0.830	-0.894	30.326	-9.675	-9.675	0.000	0.000	0.000	0.000
347	A	353	ALA	0	-0.067	-0.023	29.943	-0.292	-0.292	0.000	0.000	0.000	0.000
348	A	354	PRO	0	0.029	0.004	26.302	-0.012	-0.012	0.000	0.000	0.000	0.000
349	A	355	ILE	0	-0.003	0.004	28.304	-0.106	-0.106	0.000	0.000	0.000	0.000
350	A	356	GLN	0	0.046	0.045	30.502	-0.108	-0.108	0.000	0.000	0.000	0.000
351	A	357	ARG	1	0.912	0.947	25.202	11.875	11.875	0.000	0.000	0.000	0.000
352	A	358	PHE	0	-0.004	0.000	23.156	0.029	0.029	0.000	0.000	0.000	0.000
353	A	359	TRP	0	-0.044	-0.024	27.961	-0.010	-0.010	0.000	0.000	0.000	0.000
354	A	360	ARG	1	0.737	0.828	29.539	10.587	10.587	0.000	0.000	0.000	0.000
355	A	361	ASP	-1	-0.793	-0.902	25.177	-12.328	-12.328	0.000	0.000	0.000	0.000
356	A	362	ALA	0	0.028	0.004	27.836	-0.112	-0.112	0.000	0.000	0.000	0.000
357	A	363	HIS	1	0.756	0.855	28.770	9.526	9.526	0.000	0.000	0.000	0.000
358	A	364	ALA	0	-0.005	0.020	28.827	0.264	0.264	0.000	0.000	0.000	0.000
359	A	365	GLY	0	0.079	0.025	27.327	0.026	0.026	0.000	0.000	0.000	0.000
360	A	366	ARG	1	0.878	0.935	28.043	9.431	9.431	0.000	0.000	0.000	0.000
361	A	367	VAL	0	-0.037	-0.017	30.877	0.218	0.218	0.000	0.000	0.000	0.000
362	A	368	HIS	0	0.054	0.049	25.971	0.421	0.421	0.000	0.000	0.000	0.000
363	A	369	ALA	0	0.071	0.026	29.890	0.182	0.182	0.000	0.000	0.000	0.000
364	A	370	ALA	0	-0.003	0.003	27.212	0.253	0.253	0.000	0.000	0.000	0.000
365	A	371	ASN	0	-0.006	-0.002	27.546	-0.157	-0.157	0.000	0.000	0.000	0.000
366	A	372	ASP	-1	-0.890	-0.943	30.632	-8.480	-8.480	0.000	0.000	0.000	0.000
367	A	373	PRO	0	-0.020	-0.019	34.227	-0.032	-0.032	0.000	0.000	0.000	0.000
368	A	374	GLU	-1	-0.898	-0.944	35.628	-7.592	-7.592	0.000	0.000	0.000	0.000
369	A	375	ARG	1	0.826	0.877	33.559	9.101	9.101	0.000	0.000	0.000	0.000
370	A	376	ALA	0	-0.039	-0.025	32.739	0.017	0.017	0.000	0.000	0.000	0.000
371	A	377	TYR	0	-0.016	-0.026	34.504	0.075	0.075	0.000	0.000	0.000	0.000
372	A	378	VAL	0	0.010	0.021	37.502	0.146	0.146	0.000	0.000	0.000	0.000
373	A	379	ILE	0	-0.032	-0.012	34.142	0.074	0.074	0.000	0.000	0.000	0.000
374	A	380	PHE	0	0.025	0.000	35.546	0.044	0.044	0.000	0.000	0.000	0.000
375	A	381	GLY	0	0.041	0.023	37.371	0.108	0.108	0.000	0.000	0.000	0.000
376	A	382	ASN	0	-0.017	-0.021	40.389	0.227	0.227	0.000	0.000	0.000	0.000
377	A	383	HIS	0	-0.044	-0.033	37.874	0.051	0.051	0.000	0.000	0.000	0.000
378	A	384	GLU	-1	-0.905	-0.944	39.392	-7.898	-7.898	0.000	0.000	0.000	0.000
379	A	385	PHE	0	-0.074	-0.042	42.001	0.185	0.185	0.000	0.000	0.000	0.000
380	A	386	GLY	0	-0.007	0.011	43.738	0.187	0.187	0.000	0.000	0.000	0.000
381	A	387	LEU	0	-0.073	-0.023	44.024	0.034	0.034	0.000	0.000	0.000	0.000
382	A	388	PRO	0	0.023	0.007	42.598	-0.178	-0.178	0.000	0.000	0.000	0.000
383	A	389	PRO	0	0.054	0.026	37.556	0.015	0.015	0.000	0.000	0.000	0.000
384	A	390	GLY	0	0.002	0.001	38.463	0.096	0.096	0.000	0.000	0.000	0.000
385	A	391	ASP	-1	-0.793	-0.883	35.586	-8.933	-8.933	0.000	0.000	0.000	0.000
386	A	392	THR	0	-0.024	0.012	32.631	-0.051	-0.051	0.000	0.000	0.000	0.000
387	A	393	MET	0	-0.096	-0.036	28.753	-0.383	-0.383	0.000	0.000	0.000	0.000
388	A	394	VAL	0	0.033	0.040	27.007	0.145	0.145	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ARG)