FMO DATABASE

FMODB ID: YNZV2

Calculation Name: 4P22-A-Xray372

Preferred Name: Ubiquitin-like modifier-activating enzyme 1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4P22

Chain ID: A

ChEMBL ID: CHEMBL5924

UniProt ID: P22314

Base Structure: X-ray

Registration Date: 2023-09-26

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	OptAll
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	381
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5869983.719156
FMO2-HF: Nuclear repulsion	5722848.332652
FMO2-HF: Total energy	-147135.386504
FMO2-MP2: Total energy	-147562.083539

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:50:ILE)

Summations of interaction energy for fragment #1(A:50:ILE)

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.
-13.692	-7.035	4.007	-4.198	-6.467	-0.026

Interaction energy analysis for fragmet #1(A:50:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.006

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	52	GLU	-1	-0.890	-0.946	2.086	-7.916	-3.593	3.857	-3.451	-4.729	-0.029
4	A	53	GLY	0	-0.092	-0.040	2.915	1.233	2.353	0.072	-0.411	-0.781	0.001
5	A	54	LEU	0	0.005	0.006	4.100	-0.442	-0.314	0.000	-0.018	-0.110	0.000
6	A	55	TYR	0	0.049	0.018	7.752	0.408	0.408	0.000	0.000	0.000	0.000
7	A	56	SER	0	0.011	-0.010	9.437	0.182	0.182	0.000	0.000	0.000	0.000
8	A	57	ARG	1	0.837	0.905	7.287	0.261	0.261	0.000	0.000	0.000	0.000
9	A	58	GLN	0	-0.042	-0.023	4.343	1.131	1.303	-0.001	-0.028	-0.143	0.000
10	A	59	LEU	0	0.002	0.008	7.801	0.301	0.301	0.000	0.000	0.000	0.000
11	A	60	TYR	0	-0.031	-0.021	11.510	0.121	0.121	0.000	0.000	0.000	0.000
12	A	61	VAL	0	-0.044	-0.018	6.239	0.140	0.140	0.000	0.000	0.000	0.000
13	A	62	LEU	0	-0.056	-0.007	9.468	0.081	0.081	0.000	0.000	0.000	0.000
14	A	63	GLY	0	-0.006	-0.009	11.728	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	64	HIS	0	-0.041	-0.008	12.874	-0.070	-0.070	0.000	0.000	0.000	0.000
16	A	65	GLU	-1	-0.789	-0.870	11.069	0.308	0.308	0.000	0.000	0.000	0.000
17	A	66	ALA	0	-0.075	-0.054	8.732	0.157	0.157	0.000	0.000	0.000	0.000
18	A	67	MET	0	0.063	0.049	9.587	0.226	0.226	0.000	0.000	0.000	0.000
19	A	68	LYS	1	0.904	0.963	10.159	-0.485	-0.485	0.000	0.000	0.000	0.000
20	A	69	ARG	1	0.953	0.968	2.903	-4.554	-3.816	0.080	-0.240	-0.578	0.002
21	A	70	LEU	0	-0.001	-0.004	6.395	-0.255	-0.255	0.000	0.000	0.000	0.000
22	A	71	GLN	0	0.017	0.025	8.074	0.198	0.198	0.000	0.000	0.000	0.000
23	A	72	THR	0	-0.012	-0.024	10.130	-0.073	-0.073	0.000	0.000	0.000	0.000
24	A	73	SER	0	-0.048	-0.032	12.315	-0.119	-0.119	0.000	0.000	0.000	0.000
25	A	74	SER	0	-0.021	-0.019	15.549	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	75	VAL	0	0.017	0.002	18.885	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	76	LEU	0	-0.020	0.007	21.631	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	77	VAL	0	0.020	0.011	25.035	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	78	SER	0	0.013	0.009	27.498	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	79	GLY	0	0.025	0.023	31.231	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	80	LEU	0	-0.030	-0.010	30.966	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	81	ARG	1	0.804	0.857	33.846	-0.099	-0.099	0.000	0.000	0.000	0.000
33	A	82	GLY	0	0.029	0.006	34.203	0.007	0.007	0.000	0.000	0.000	0.000
34	A	83	LEU	0	0.008	0.019	30.790	0.006	0.006	0.000	0.000	0.000	0.000
35	A	84	GLY	0	0.049	0.030	30.507	0.009	0.009	0.000	0.000	0.000	0.000
36	A	85	VAL	0	-0.037	-0.022	29.489	0.017	0.017	0.000	0.000	0.000	0.000
37	A	86	GLU	-1	-0.795	-0.882	29.100	0.143	0.143	0.000	0.000	0.000	0.000
38	A	87	ILE	0	0.010	0.017	25.525	0.013	0.013	0.000	0.000	0.000	0.000
39	A	88	ALA	0	-0.009	-0.005	24.854	0.023	0.023	0.000	0.000	0.000	0.000
40	A	89	LYS	1	0.826	0.901	24.487	-0.127	-0.127	0.000	0.000	0.000	0.000
41	A	90	ASN	0	-0.043	-0.033	23.240	0.013	0.013	0.000	0.000	0.000	0.000
42	A	91	ILE	0	0.004	-0.004	20.014	0.023	0.023	0.000	0.000	0.000	0.000
43	A	92	ILE	0	-0.011	-0.007	19.551	0.045	0.045	0.000	0.000	0.000	0.000
44	A	93	LEU	0	-0.031	-0.015	19.898	0.030	0.030	0.000	0.000	0.000	0.000
45	A	94	GLY	0	0.007	-0.003	17.359	0.018	0.018	0.000	0.000	0.000	0.000
46	A	95	GLY	0	-0.041	-0.023	15.485	0.064	0.064	0.000	0.000	0.000	0.000
47	A	96	VAL	0	0.026	0.011	14.683	0.092	0.092	0.000	0.000	0.000	0.000
48	A	97	LYS	1	0.859	0.934	14.754	-0.650	-0.650	0.000	0.000	0.000	0.000
49	A	98	ALA	0	-0.003	-0.013	15.929	-0.029	-0.029	0.000	0.000	0.000	0.000
50	A	99	VAL	0	0.000	0.009	19.765	0.005	0.005	0.000	0.000	0.000	0.000
51	A	100	THR	0	-0.023	-0.005	22.841	-0.024	-0.024	0.000	0.000	0.000	0.000
52	A	101	LEU	0	-0.016	0.002	26.075	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	102	HIS	1	0.855	0.917	29.095	-0.170	-0.170	0.000	0.000	0.000	0.000
54	A	103	ASP	-1	-0.746	-0.859	32.105	0.123	0.123	0.000	0.000	0.000	0.000
55	A	104	GLN	0	0.001	-0.005	35.667	0.007	0.007	0.000	0.000	0.000	0.000
56	A	105	GLY	0	-0.015	0.017	39.143	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	106	THR	0	-0.036	-0.034	40.187	0.005	0.005	0.000	0.000	0.000	0.000
58	A	107	ALA	0	-0.007	-0.009	40.870	0.000	0.000	0.000	0.000	0.000	0.000
59	A	108	GLN	0	0.031	0.022	42.176	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	109	TRP	0	0.052	0.002	44.118	0.002	0.002	0.000	0.000	0.000	0.000
61	A	110	ALA	0	-0.023	-0.009	45.058	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	111	ASP	-1	-0.729	-0.845	40.035	0.095	0.095	0.000	0.000	0.000	0.000
63	A	112	LEU	0	-0.004	-0.007	40.211	0.004	0.004	0.000	0.000	0.000	0.000
64	A	113	SER	0	-0.020	0.004	41.352	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	114	SER	0	-0.024	-0.010	36.228	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	115	GLN	0	-0.026	-0.004	34.531	0.003	0.003	0.000	0.000	0.000	0.000
67	A	116	PHE	0	0.045	0.020	29.924	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	117	TYR	0	-0.011	-0.021	29.844	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	118	LEU	0	-0.001	0.026	35.752	0.000	0.000	0.000	0.000	0.000	0.000
70	A	119	ARG	1	0.782	0.880	37.678	-0.105	-0.105	0.000	0.000	0.000	0.000
71	A	120	GLU	-1	-0.848	-0.938	42.257	0.066	0.066	0.000	0.000	0.000	0.000
72	A	121	GLU	-1	-0.861	-0.924	41.103	0.098	0.098	0.000	0.000	0.000	0.000
73	A	122	ASP	-1	-0.751	-0.880	40.201	0.110	0.110	0.000	0.000	0.000	0.000
74	A	123	ILE	0	-0.029	0.002	43.043	0.003	0.003	0.000	0.000	0.000	0.000
75	A	124	GLY	0	-0.006	0.004	45.056	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	125	LYS	1	0.825	0.908	40.952	-0.100	-0.100	0.000	0.000	0.000	0.000
77	A	126	ASN	0	0.005	-0.013	37.215	0.003	0.003	0.000	0.000	0.000	0.000
78	A	127	ARG	1	0.848	0.884	36.519	-0.109	-0.109	0.000	0.000	0.000	0.000
79	A	128	ALA	0	0.001	0.013	32.858	0.005	0.005	0.000	0.000	0.000	0.000
80	A	129	GLU	-1	-0.878	-0.943	33.333	0.145	0.145	0.000	0.000	0.000	0.000
81	A	130	VAL	0	-0.035	-0.011	35.389	0.002	0.002	0.000	0.000	0.000	0.000
82	A	131	SER	0	-0.002	-0.020	32.235	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	132	GLN	0	-0.015	-0.010	29.764	0.016	0.016	0.000	0.000	0.000	0.000
84	A	133	PRO	0	-0.013	0.012	29.497	0.012	0.012	0.000	0.000	0.000	0.000
85	A	134	ARG	1	0.865	0.923	30.144	-0.112	-0.112	0.000	0.000	0.000	0.000
86	A	135	LEU	0	-0.036	-0.015	27.358	0.001	0.001	0.000	0.000	0.000	0.000
87	A	136	ALA	0	0.019	0.004	25.708	0.016	0.016	0.000	0.000	0.000	0.000
88	A	137	GLU	-1	-0.963	-0.993	25.664	0.170	0.170	0.000	0.000	0.000	0.000
89	A	138	LEU	0	-0.074	-0.014	24.385	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	139	ASN	0	-0.025	-0.023	20.150	0.025	0.025	0.000	0.000	0.000	0.000
91	A	140	SER	0	0.009	0.006	21.616	0.000	0.000	0.000	0.000	0.000	0.000
92	A	141	TYR	0	-0.026	-0.013	16.512	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	142	VAL	0	-0.012	0.019	17.653	0.049	0.049	0.000	0.000	0.000	0.000
94	A	143	PRO	0	-0.023	-0.007	18.860	-0.045	-0.045	0.000	0.000	0.000	0.000
95	A	144	VAL	0	0.039	0.024	21.989	0.010	0.010	0.000	0.000	0.000	0.000
96	A	145	THR	0	-0.035	-0.022	24.953	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	146	ALA	0	0.000	0.011	27.932	0.002	0.002	0.000	0.000	0.000	0.000
98	A	147	TYR	0	-0.026	-0.033	30.912	0.002	0.002	0.000	0.000	0.000	0.000
99	A	148	THR	0	-0.020	-0.026	32.522	0.000	0.000	0.000	0.000	0.000	0.000
100	A	149	GLY	0	0.022	0.031	35.490	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	150	PRO	0	0.014	0.004	36.091	0.003	0.003	0.000	0.000	0.000	0.000
102	A	151	LEU	0	0.018	0.019	31.275	0.009	0.009	0.000	0.000	0.000	0.000
103	A	152	VAL	0	0.015	0.004	33.976	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	153	GLU	-1	-0.796	-0.895	32.371	0.171	0.171	0.000	0.000	0.000	0.000
105	A	154	ASP	-1	-0.807	-0.906	30.493	0.204	0.204	0.000	0.000	0.000	0.000
106	A	155	PHE	0	-0.068	-0.023	29.388	0.015	0.015	0.000	0.000	0.000	0.000
107	A	156	LEU	0	0.003	-0.008	28.142	0.020	0.020	0.000	0.000	0.000	0.000
108	A	157	SER	0	0.013	0.003	26.079	0.014	0.014	0.000	0.000	0.000	0.000
109	A	158	GLY	0	-0.024	0.015	24.526	0.018	0.018	0.000	0.000	0.000	0.000
110	A	159	PHE	0	-0.073	-0.035	22.017	0.038	0.038	0.000	0.000	0.000	0.000
111	A	160	GLN	0	0.042	0.036	17.216	0.035	0.035	0.000	0.000	0.000	0.000
112	A	161	VAL	0	-0.001	-0.003	18.706	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	162	VAL	0	-0.001	0.001	21.499	0.001	0.001	0.000	0.000	0.000	0.000
114	A	163	VAL	0	0.004	0.000	24.385	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	164	LEU	0	-0.019	-0.005	26.997	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	165	THR	0	0.046	0.004	30.781	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	166	ASN	0	-0.044	-0.015	33.160	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	167	THR	0	-0.010	0.005	34.720	0.001	0.001	0.000	0.000	0.000	0.000
119	A	168	PRO	0	0.074	0.033	36.900	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	169	LEU	0	0.053	0.028	37.128	0.005	0.005	0.000	0.000	0.000	0.000
121	A	170	GLU	-1	-0.912	-0.956	37.973	0.085	0.085	0.000	0.000	0.000	0.000
122	A	171	ASP	-1	-0.829	-0.907	36.839	0.118	0.118	0.000	0.000	0.000	0.000
123	A	172	GLN	0	-0.090	-0.056	33.987	0.008	0.008	0.000	0.000	0.000	0.000
124	A	173	LEU	0	-0.009	0.007	33.509	0.007	0.007	0.000	0.000	0.000	0.000
125	A	174	ARG	1	0.875	0.936	34.581	-0.125	-0.125	0.000	0.000	0.000	0.000
126	A	175	VAL	0	-0.033	-0.031	30.657	0.007	0.007	0.000	0.000	0.000	0.000
127	A	176	GLY	0	0.048	0.012	30.129	0.014	0.014	0.000	0.000	0.000	0.000
128	A	177	GLU	-1	-0.966	-0.988	29.954	0.117	0.117	0.000	0.000	0.000	0.000
129	A	178	PHE	0	-0.016	-0.009	28.412	0.007	0.007	0.000	0.000	0.000	0.000
130	A	179	CYS	0	-0.066	-0.037	26.518	0.013	0.013	0.000	0.000	0.000	0.000
131	A	180	HIS	1	0.773	0.857	26.325	-0.126	-0.126	0.000	0.000	0.000	0.000
132	A	181	ASN	0	-0.019	-0.021	26.597	0.003	0.003	0.000	0.000	0.000	0.000
133	A	182	ARG	1	0.743	0.844	26.961	-0.208	-0.208	0.000	0.000	0.000	0.000
134	A	183	GLY	0	-0.008	0.013	23.002	0.023	0.023	0.000	0.000	0.000	0.000
135	A	184	ILE	0	-0.062	-0.025	21.650	0.036	0.036	0.000	0.000	0.000	0.000
136	A	185	LYS	1	0.828	0.929	15.468	-0.450	-0.450	0.000	0.000	0.000	0.000
137	A	186	LEU	0	0.035	0.026	22.180	0.010	0.010	0.000	0.000	0.000	0.000
138	A	187	VAL	0	0.001	-0.006	22.856	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	188	VAL	0	-0.024	-0.004	25.869	0.003	0.003	0.000	0.000	0.000	0.000
140	A	189	ALA	0	0.023	0.011	28.771	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	190	ASP	-1	-0.830	-0.902	30.800	0.094	0.094	0.000	0.000	0.000	0.000
142	A	191	THR	0	0.003	-0.014	34.472	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	192	ARG	1	0.838	0.902	36.738	-0.075	-0.075	0.000	0.000	0.000	0.000
144	A	193	GLY	0	0.051	0.027	40.414	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	194	LEU	0	-0.024	-0.027	39.925	0.002	0.002	0.000	0.000	0.000	0.000
146	A	195	PHE	0	0.011	0.017	38.554	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	196	GLY	0	-0.003	-0.003	34.779	0.005	0.005	0.000	0.000	0.000	0.000
148	A	197	GLN	0	-0.042	-0.021	33.122	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	198	LEU	0	-0.007	-0.017	26.442	0.009	0.009	0.000	0.000	0.000	0.000
150	A	199	PHE	0	0.016	0.010	28.562	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	200	CYS	0	-0.069	-0.026	23.065	0.021	0.021	0.000	0.000	0.000	0.000
152	A	201	ASP	-1	-0.748	-0.866	24.879	0.136	0.136	0.000	0.000	0.000	0.000
153	A	202	PHE	0	-0.018	-0.027	17.848	0.029	0.029	0.000	0.000	0.000	0.000
154	A	203	GLY	0	0.090	0.055	20.676	0.026	0.026	0.000	0.000	0.000	0.000
155	A	204	GLU	-1	-0.885	-0.928	22.881	0.096	0.096	0.000	0.000	0.000	0.000
156	A	205	GLU	-1	-0.828	-0.880	18.353	0.093	0.093	0.000	0.000	0.000	0.000
157	A	206	MET	0	-0.035	-0.008	16.082	0.071	0.071	0.000	0.000	0.000	0.000
158	A	207	ILE	0	-0.023	-0.013	12.924	-0.027	-0.027	0.000	0.000	0.000	0.000
159	A	208	LEU	0	-0.014	-0.006	13.571	0.026	0.026	0.000	0.000	0.000	0.000
160	A	209	THR	0	0.017	0.012	11.037	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	210	ASP	-1	-0.866	-0.922	14.305	-0.108	-0.108	0.000	0.000	0.000	0.000
162	A	211	SER	0	0.009	0.006	17.505	-0.039	-0.039	0.000	0.000	0.000	0.000
163	A	212	ASN	0	-0.031	-0.034	19.817	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	213	GLY	0	-0.015	-0.003	22.746	0.024	0.024	0.000	0.000	0.000	0.000
165	A	214	GLU	-1	-0.900	-0.944	23.666	-0.182	-0.182	0.000	0.000	0.000	0.000
166	A	215	GLN	0	-0.054	-0.059	22.582	-0.018	-0.018	0.000	0.000	0.000	0.000
167	A	216	PRO	0	0.004	0.021	20.242	-0.021	-0.021	0.000	0.000	0.000	0.000
168	A	217	LEU	0	-0.035	0.023	19.398	0.020	0.020	0.000	0.000	0.000	0.000
169	A	218	SER	0	0.001	-0.048	21.125	-0.035	-0.035	0.000	0.000	0.000	0.000
170	A	219	ALA	0	-0.034	-0.003	21.487	0.018	0.018	0.000	0.000	0.000	0.000
171	A	220	MET	0	0.014	0.014	23.326	-0.014	-0.014	0.000	0.000	0.000	0.000
172	A	221	VAL	0	-0.008	-0.012	20.034	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	222	SER	0	-0.028	-0.011	22.595	0.032	0.032	0.000	0.000	0.000	0.000
174	A	223	MET	0	-0.071	-0.035	20.425	0.013	0.013	0.000	0.000	0.000	0.000
175	A	224	VAL	0	0.009	0.016	15.667	-0.024	-0.024	0.000	0.000	0.000	0.000
176	A	225	THR	0	0.027	0.015	15.497	0.010	0.010	0.000	0.000	0.000	0.000
177	A	226	LYS	1	0.811	0.919	15.193	0.382	0.382	0.000	0.000	0.000	0.000
178	A	227	ASP	-1	-0.901	-0.940	13.565	-0.575	-0.575	0.000	0.000	0.000	0.000
179	A	228	ASN	0	-0.027	-0.012	7.184	-0.203	-0.203	0.000	0.000	0.000	0.000
180	A	229	PRO	0	0.017	0.004	7.840	0.098	0.098	0.000	0.000	0.000	0.000
181	A	230	GLY	0	0.038	0.026	9.468	0.238	0.238	0.000	0.000	0.000	0.000
182	A	231	VAL	0	-0.022	-0.038	12.181	-0.081	-0.081	0.000	0.000	0.000	0.000
183	A	232	VAL	0	0.004	0.006	14.972	0.079	0.079	0.000	0.000	0.000	0.000
184	A	233	THR	0	-0.055	-0.041	17.341	0.038	0.038	0.000	0.000	0.000	0.000
185	A	234	CYS	0	-0.044	-0.013	20.837	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	235	LEU	0	0.022	0.017	23.705	0.018	0.018	0.000	0.000	0.000	0.000
187	A	236	ASP	-1	-0.815	-0.916	25.851	-0.215	-0.215	0.000	0.000	0.000	0.000
188	A	237	GLU	-1	-0.884	-0.966	26.428	-0.266	-0.266	0.000	0.000	0.000	0.000
189	A	238	ALA	0	0.008	0.022	25.383	0.004	0.004	0.000	0.000	0.000	0.000
190	A	239	ARG	1	0.811	0.902	21.694	0.236	0.236	0.000	0.000	0.000	0.000
191	A	240	HIS	0	-0.064	-0.038	19.873	-0.020	-0.020	0.000	0.000	0.000	0.000
192	A	241	GLY	0	0.050	0.025	19.642	0.023	0.023	0.000	0.000	0.000	0.000
193	A	242	PHE	0	0.012	0.008	15.437	0.011	0.011	0.000	0.000	0.000	0.000
194	A	243	GLU	-1	-0.959	-0.985	14.191	-0.335	-0.335	0.000	0.000	0.000	0.000
195	A	244	SER	0	-0.005	-0.012	9.982	-0.033	-0.033	0.000	0.000	0.000	0.000
196	A	245	GLY	0	0.007	0.009	8.582	0.151	0.151	0.000	0.000	0.000	0.000
197	A	246	ASP	-1	-0.790	-0.897	9.615	-0.454	-0.454	0.000	0.000	0.000	0.000
198	A	247	PHE	0	-0.062	-0.037	7.083	-0.244	-0.244	0.000	0.000	0.000	0.000
199	A	248	VAL	0	0.010	0.004	11.945	0.186	0.186	0.000	0.000	0.000	0.000
200	A	249	SER	0	0.010	0.010	13.706	-0.128	-0.128	0.000	0.000	0.000	0.000
201	A	250	PHE	0	0.025	-0.011	13.821	0.038	0.038	0.000	0.000	0.000	0.000
202	A	251	SER	0	-0.009	-0.020	18.942	0.011	0.011	0.000	0.000	0.000	0.000
203	A	252	GLU	-1	-0.874	-0.933	22.229	-0.300	-0.300	0.000	0.000	0.000	0.000
204	A	253	VAL	0	-0.011	-0.005	18.866	0.018	0.018	0.000	0.000	0.000	0.000
205	A	254	GLN	0	-0.020	-0.006	22.002	0.010	0.010	0.000	0.000	0.000	0.000
206	A	255	GLY	0	-0.005	0.001	22.380	-0.021	-0.021	0.000	0.000	0.000	0.000
207	A	256	MET	0	-0.039	0.000	16.237	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	257	VAL	0	0.012	0.002	18.495	-0.036	-0.036	0.000	0.000	0.000	0.000
209	A	258	GLU	-1	-0.757	-0.877	15.264	-0.491	-0.491	0.000	0.000	0.000	0.000
210	A	259	LEU	0	0.019	0.002	13.846	-0.064	-0.064	0.000	0.000	0.000	0.000
211	A	260	ASN	0	-0.098	-0.025	15.956	-0.024	-0.024	0.000	0.000	0.000	0.000
212	A	261	GLY	0	-0.008	0.005	18.503	0.000	0.000	0.000	0.000	0.000	0.000
213	A	262	ASN	0	-0.037	-0.028	12.484	-0.025	-0.025	0.000	0.000	0.000	0.000
214	A	263	GLN	0	-0.005	-0.014	10.928	0.005	0.005	0.000	0.000	0.000	0.000
215	A	264	PRO	0	0.009	0.005	12.129	-0.125	-0.125	0.000	0.000	0.000	0.000
216	A	265	MET	0	0.031	0.026	9.193	-0.190	-0.190	0.000	0.000	0.000	0.000
217	A	266	GLU	-1	-0.877	-0.923	4.162	-3.972	-3.796	-0.001	-0.050	-0.126	0.000
218	A	267	ILE	0	-0.028	-0.006	7.846	-0.119	-0.119	0.000	0.000	0.000	0.000
219	A	268	LYS	1	0.824	0.889	5.281	3.001	3.001	0.000	0.000	0.000	0.000
220	A	269	VAL	0	-0.025	0.005	10.622	0.017	0.017	0.000	0.000	0.000	0.000
221	A	270	LEU	0	-0.048	-0.017	13.460	0.030	0.030	0.000	0.000	0.000	0.000
222	A	271	GLY	0	0.002	-0.002	16.468	0.064	0.064	0.000	0.000	0.000	0.000
223	A	272	PRO	0	-0.028	-0.024	19.694	-0.029	-0.029	0.000	0.000	0.000	0.000
224	A	273	TYR	0	-0.030	-0.020	21.474	0.016	0.016	0.000	0.000	0.000	0.000
225	A	274	THR	0	0.006	0.001	18.523	-0.009	-0.009	0.000	0.000	0.000	0.000
226	A	275	PHE	0	0.052	0.021	13.673	0.030	0.030	0.000	0.000	0.000	0.000
227	A	276	SER	0	-0.027	-0.007	10.492	-0.034	-0.034	0.000	0.000	0.000	0.000
228	A	277	ILE	0	-0.020	-0.019	10.116	0.008	0.008	0.000	0.000	0.000	0.000
229	A	278	CYS	0	0.007	-0.010	6.642	-0.149	-0.149	0.000	0.000	0.000	0.000
230	A	279	ASP	-1	-0.903	-0.944	6.040	-1.765	-1.765	0.000	0.000	0.000	0.000
231	A	280	THR	0	0.029	-0.013	8.083	0.098	0.098	0.000	0.000	0.000	0.000
232	A	281	SER	0	-0.038	-0.017	11.503	0.111	0.111	0.000	0.000	0.000	0.000
233	A	282	ASN	0	-0.036	-0.020	11.860	0.122	0.122	0.000	0.000	0.000	0.000
234	A	283	PHE	0	-0.026	0.006	10.505	0.051	0.051	0.000	0.000	0.000	0.000
235	A	284	SER	0	-0.002	-0.035	15.430	0.064	0.064	0.000	0.000	0.000	0.000
236	A	285	ASP	-1	-0.900	-0.950	18.377	-0.400	-0.400	0.000	0.000	0.000	0.000
237	A	286	TYR	0	0.030	0.029	19.650	0.024	0.024	0.000	0.000	0.000	0.000
238	A	287	ILE	0	-0.030	-0.031	21.380	0.037	0.037	0.000	0.000	0.000	0.000
239	A	288	ARG	1	0.970	0.968	24.295	0.221	0.221	0.000	0.000	0.000	0.000
240	A	289	GLY	0	-0.021	0.018	25.881	0.009	0.009	0.000	0.000	0.000	0.000
241	A	290	GLY	0	0.070	0.020	22.863	-0.026	-0.026	0.000	0.000	0.000	0.000
242	A	291	ILE	0	-0.040	-0.003	22.987	0.014	0.014	0.000	0.000	0.000	0.000
243	A	292	VAL	0	0.009	0.006	17.849	-0.044	-0.044	0.000	0.000	0.000	0.000
244	A	293	SER	0	0.027	0.026	19.233	0.055	0.055	0.000	0.000	0.000	0.000
245	A	294	GLN	0	-0.056	-0.024	16.185	-0.054	-0.054	0.000	0.000	0.000	0.000
246	A	295	VAL	0	-0.037	-0.016	15.345	0.056	0.056	0.000	0.000	0.000	0.000
247	A	296	LYS	1	0.842	0.901	13.782	0.374	0.374	0.000	0.000	0.000	0.000
248	A	297	VAL	0	0.075	0.067	14.650	-0.079	-0.079	0.000	0.000	0.000	0.000
249	A	298	PRO	0	-0.007	0.005	12.351	0.056	0.056	0.000	0.000	0.000	0.000
250	A	299	LYS	1	0.894	0.928	14.421	0.133	0.133	0.000	0.000	0.000	0.000
251	A	300	LYS	1	0.819	0.884	17.534	-0.041	-0.041	0.000	0.000	0.000	0.000
252	A	301	ILE	0	-0.049	-0.019	19.180	-0.020	-0.020	0.000	0.000	0.000	0.000
253	A	302	SER	0	-0.027	-0.027	21.163	0.025	0.025	0.000	0.000	0.000	0.000
254	A	303	PHE	0	-0.041	-0.013	20.611	-0.010	-0.010	0.000	0.000	0.000	0.000
255	A	304	LYS	1	0.888	0.927	25.390	-0.039	-0.039	0.000	0.000	0.000	0.000
256	A	305	SER	0	0.053	0.029	28.611	0.005	0.005	0.000	0.000	0.000	0.000
257	A	306	LEU	0	0.014	0.003	30.171	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	307	VAL	0	0.009	-0.009	31.797	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	308	ALA	0	0.012	0.017	32.914	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	309	SER	0	0.009	-0.024	30.433	-0.010	-0.010	0.000	0.000	0.000	0.000
261	A	310	LEU	0	-0.042	-0.005	33.153	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	311	ALA	0	-0.008	0.002	36.170	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	312	GLU	-1	-0.961	-0.984	35.172	0.031	0.031	0.000	0.000	0.000	0.000
264	A	313	PRO	0	-0.035	-0.003	33.045	0.002	0.002	0.000	0.000	0.000	0.000
265	A	314	ASP	-1	-0.824	-0.901	29.218	0.033	0.033	0.000	0.000	0.000	0.000
266	A	315	PHE	0	0.000	-0.027	31.002	0.008	0.008	0.000	0.000	0.000	0.000
267	A	316	VAL	0	-0.040	-0.017	26.386	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	317	VAL	0	0.010	-0.003	26.595	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	318	THR	0	-0.010	0.002	26.076	-0.011	-0.011	0.000	0.000	0.000	0.000
270	A	319	ASP	-1	-0.802	-0.889	28.070	-0.022	-0.022	0.000	0.000	0.000	0.000
271	A	320	PHE	0	-0.026	-0.026	28.571	0.006	0.006	0.000	0.000	0.000	0.000
272	A	321	ALA	0	-0.104	-0.053	29.157	0.007	0.007	0.000	0.000	0.000	0.000
273	A	322	LYS	1	0.965	0.975	31.208	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	323	PHE	0	-0.014	0.008	33.644	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	324	SER	0	0.055	0.021	36.519	0.000	0.000	0.000	0.000	0.000	0.000
276	A	325	ARG	1	0.830	0.908	38.941	-0.014	-0.014	0.000	0.000	0.000	0.000
277	A	326	PRO	0	0.059	0.039	34.997	0.004	0.004	0.000	0.000	0.000	0.000
278	A	327	ALA	0	0.037	0.019	37.179	0.005	0.005	0.000	0.000	0.000	0.000
279	A	328	GLN	0	0.051	0.024	39.023	0.004	0.004	0.000	0.000	0.000	0.000
280	A	329	LEU	0	0.016	0.024	37.860	0.002	0.002	0.000	0.000	0.000	0.000
281	A	330	HIS	0	-0.005	0.019	35.459	0.005	0.005	0.000	0.000	0.000	0.000
282	A	331	ILE	0	-0.012	-0.007	38.785	0.003	0.003	0.000	0.000	0.000	0.000
283	A	332	GLY	0	0.038	0.007	42.441	0.001	0.001	0.000	0.000	0.000	0.000
284	A	333	PHE	0	-0.001	-0.019	37.277	0.001	0.001	0.000	0.000	0.000	0.000
285	A	334	GLN	0	0.002	0.005	40.829	0.005	0.005	0.000	0.000	0.000	0.000
286	A	335	ALA	0	-0.013	-0.001	41.999	0.001	0.001	0.000	0.000	0.000	0.000
287	A	336	LEU	0	0.008	0.002	42.574	0.000	0.000	0.000	0.000	0.000	0.000
288	A	337	HIS	0	0.063	0.022	38.231	0.001	0.001	0.000	0.000	0.000	0.000
289	A	338	GLN	0	0.010	0.021	43.379	0.001	0.001	0.000	0.000	0.000	0.000
290	A	339	PHE	0	0.005	-0.002	46.557	0.000	0.000	0.000	0.000	0.000	0.000
291	A	340	CYS	0	-0.066	-0.041	44.753	0.000	0.000	0.000	0.000	0.000	0.000
292	A	341	ALA	0	-0.014	0.001	45.790	0.001	0.001	0.000	0.000	0.000	0.000
293	A	342	GLN	0	-0.066	-0.021	47.463	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	343	HIS	0	-0.010	-0.026	50.291	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	344	GLY	0	-0.025	0.002	48.780	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	345	ARG	1	0.721	0.850	48.480	-0.045	-0.045	0.000	0.000	0.000	0.000
297	A	346	PRO	0	0.044	0.003	45.150	0.000	0.000	0.000	0.000	0.000	0.000
298	A	347	PRO	0	-0.030	-0.007	47.236	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	348	ARG	1	0.829	0.887	49.527	-0.039	-0.039	0.000	0.000	0.000	0.000
300	A	349	PRO	0	0.055	0.020	49.537	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	350	ARG	1	0.873	0.926	52.229	-0.030	-0.030	0.000	0.000	0.000	0.000
302	A	351	ASN	0	0.017	0.012	54.884	0.000	0.000	0.000	0.000	0.000	0.000
303	A	352	ASP	-1	-0.881	-0.942	55.117	0.029	0.029	0.000	0.000	0.000	0.000
304	A	353	GLU	-1	-0.906	-0.938	56.709	0.029	0.029	0.000	0.000	0.000	0.000
305	A	354	ASP	-1	-0.695	-0.809	52.613	0.043	0.043	0.000	0.000	0.000	0.000
306	A	355	ALA	0	-0.010	-0.011	52.065	0.001	0.001	0.000	0.000	0.000	0.000
307	A	356	ALA	0	0.007	0.013	52.950	0.000	0.000	0.000	0.000	0.000	0.000
308	A	357	GLU	-1	-0.847	-0.910	53.423	0.042	0.042	0.000	0.000	0.000	0.000
309	A	358	LEU	0	0.003	0.003	46.570	0.001	0.001	0.000	0.000	0.000	0.000
310	A	359	VAL	0	-0.003	0.001	49.885	0.000	0.000	0.000	0.000	0.000	0.000
311	A	360	ALA	0	-0.008	0.004	51.800	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	361	LEU	0	-0.043	-0.019	49.085	0.000	0.000	0.000	0.000	0.000	0.000
313	A	362	ALA	0	0.029	0.002	47.477	0.001	0.001	0.000	0.000	0.000	0.000
314	A	363	GLN	0	-0.034	-0.027	48.325	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	364	ALA	0	0.028	0.015	50.629	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	365	VAL	0	-0.063	-0.014	43.985	0.001	0.001	0.000	0.000	0.000	0.000
317	A	366	ASN	0	0.027	0.003	46.257	0.000	0.000	0.000	0.000	0.000	0.000
318	A	367	ALA	0	-0.022	-0.009	47.291	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	368	ARG	1	0.805	0.878	46.786	-0.044	-0.044	0.000	0.000	0.000	0.000
320	A	369	ALA	0	-0.025	0.010	43.222	0.002	0.002	0.000	0.000	0.000	0.000
321	A	370	LEU	0	0.078	0.039	39.974	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	371	PRO	0	0.012	-0.016	42.883	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	372	ALA	0	-0.013	0.015	38.475	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	373	VAL	0	-0.027	-0.013	38.413	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	374	GLN	0	-0.058	-0.026	40.986	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	375	GLN	0	0.006	0.001	42.909	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	376	ASN	0	-0.003	-0.005	46.572	0.002	0.002	0.000	0.000	0.000	0.000
328	A	377	ASN	0	-0.016	-0.006	49.492	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	378	LEU	0	-0.015	0.010	47.566	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	379	ASP	-1	-0.867	-0.946	46.317	0.017	0.017	0.000	0.000	0.000	0.000
331	A	380	GLU	-1	-0.805	-0.912	48.082	0.024	0.024	0.000	0.000	0.000	0.000
332	A	381	ASP	-1	-0.815	-0.879	50.508	0.020	0.020	0.000	0.000	0.000	0.000
333	A	382	LEU	0	-0.022	0.002	42.422	0.002	0.002	0.000	0.000	0.000	0.000
334	A	383	ILE	0	-0.015	-0.001	45.370	0.004	0.004	0.000	0.000	0.000	0.000
335	A	384	ARG	1	0.808	0.862	47.642	-0.019	-0.019	0.000	0.000	0.000	0.000
336	A	385	LYS	1	0.769	0.882	43.021	-0.027	-0.027	0.000	0.000	0.000	0.000
337	A	386	LEU	0	-0.016	-0.013	42.312	0.002	0.002	0.000	0.000	0.000	0.000
338	A	387	ALA	0	0.022	0.004	45.666	0.003	0.003	0.000	0.000	0.000	0.000
339	A	388	TYR	0	-0.050	-0.035	48.652	0.002	0.002	0.000	0.000	0.000	0.000
340	A	389	VAL	0	-0.035	-0.013	43.710	0.000	0.000	0.000	0.000	0.000	0.000
341	A	390	ALA	0	0.025	0.017	43.964	0.004	0.004	0.000	0.000	0.000	0.000
342	A	391	ALA	0	-0.036	-0.013	44.092	0.004	0.004	0.000	0.000	0.000	0.000
343	A	392	GLY	0	-0.018	-0.002	43.946	0.001	0.001	0.000	0.000	0.000	0.000
344	A	393	ASP	-1	-0.798	-0.891	38.956	0.091	0.091	0.000	0.000	0.000	0.000
345	A	394	LEU	0	0.000	-0.004	39.660	0.000	0.000	0.000	0.000	0.000	0.000
346	A	395	ALA	0	0.060	0.028	36.604	0.002	0.002	0.000	0.000	0.000	0.000
347	A	396	PRO	0	-0.014	-0.014	35.041	0.005	0.005	0.000	0.000	0.000	0.000
348	A	397	ILE	0	0.007	0.011	34.173	0.001	0.001	0.000	0.000	0.000	0.000
349	A	398	ASN	0	0.007	-0.012	33.583	0.005	0.005	0.000	0.000	0.000	0.000
350	A	399	ALA	0	0.025	0.015	30.588	0.009	0.009	0.000	0.000	0.000	0.000
351	A	400	PHE	0	-0.031	-0.006	29.369	0.007	0.007	0.000	0.000	0.000	0.000
352	A	401	ILE	0	0.030	0.005	29.028	0.004	0.004	0.000	0.000	0.000	0.000
353	A	402	GLY	0	0.042	0.005	28.259	0.010	0.010	0.000	0.000	0.000	0.000
354	A	403	GLY	0	-0.004	0.005	25.230	0.020	0.020	0.000	0.000	0.000	0.000
355	A	404	LEU	0	-0.006	0.000	24.062	0.015	0.015	0.000	0.000	0.000	0.000
356	A	405	ALA	0	0.031	0.008	23.637	0.012	0.012	0.000	0.000	0.000	0.000
357	A	406	ALA	0	-0.001	0.008	21.943	0.024	0.024	0.000	0.000	0.000	0.000
358	A	407	GLN	0	0.000	-0.008	19.585	0.028	0.028	0.000	0.000	0.000	0.000
359	A	408	GLU	-1	-0.726	-0.845	18.749	0.154	0.154	0.000	0.000	0.000	0.000
360	A	409	VAL	0	0.035	0.006	19.356	0.029	0.029	0.000	0.000	0.000	0.000
361	A	410	MET	0	-0.007	0.026	15.602	0.079	0.079	0.000	0.000	0.000	0.000
362	A	411	LYS	1	0.786	0.884	14.815	-0.026	-0.026	0.000	0.000	0.000	0.000
363	A	412	ALA	0	-0.045	-0.014	15.329	0.022	0.022	0.000	0.000	0.000	0.000
364	A	413	CYS	0	-0.051	-0.024	14.766	0.047	0.047	0.000	0.000	0.000	0.000
365	A	414	SER	0	-0.010	0.000	9.992	0.193	0.193	0.000	0.000	0.000	0.000
366	A	415	GLY	0	0.057	0.024	8.622	-0.139	-0.139	0.000	0.000	0.000	0.000
367	A	416	LYS	1	0.922	0.965	9.705	-0.576	-0.576	0.000	0.000	0.000	0.000
368	A	417	PHE	0	0.075	0.030	9.331	-0.094	-0.094	0.000	0.000	0.000	0.000
369	A	418	MET	0	0.020	0.011	14.111	0.048	0.048	0.000	0.000	0.000	0.000
370	A	419	PRO	0	0.001	0.013	17.846	0.003	0.003	0.000	0.000	0.000	0.000
371	A	420	ILE	0	-0.015	-0.021	20.203	-0.029	-0.029	0.000	0.000	0.000	0.000
372	A	421	MET	0	0.009	0.002	24.021	0.014	0.014	0.000	0.000	0.000	0.000
373	A	422	GLN	0	-0.030	0.009	25.530	-0.015	-0.015	0.000	0.000	0.000	0.000
374	A	423	TRP	0	0.009	0.001	27.648	0.013	0.013	0.000	0.000	0.000	0.000
375	A	424	LEU	0	-0.012	-0.007	27.789	-0.011	-0.011	0.000	0.000	0.000	0.000
376	A	425	TYR	0	-0.015	-0.017	30.701	0.009	0.009	0.000	0.000	0.000	0.000
377	A	426	PHE	0	-0.010	-0.005	33.127	-0.007	-0.007	0.000	0.000	0.000	0.000
378	A	427	ASP	-1	-0.749	-0.888	35.168	0.033	0.033	0.000	0.000	0.000	0.000
379	A	428	ALA	0	-0.025	-0.009	37.609	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	429	LEU	0	-0.060	-0.030	38.565	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	430	GLU	-1	-0.927	-0.954	38.473	0.014	0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:50:ILE)