FMO DATABASE

FMODB ID: 5N2NZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5870429.497412
FMO2-HF: Nuclear repulsion	5723295.770665
FMO2-HF: Total energy	-147133.726747
FMO2-MP2: Total energy	-147560.630184

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.
-13.551	-7.68	5.041	-4.183	-6.728	-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 : -0.048 / q_NPA : -0.028

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	-0.905	-0.944	1.843	-6.473	-2.649	4.738	-3.667	-4.895	-0.027
4	A	53	GLY	0	-0.080	-0.037	2.546	0.753	1.696	0.269	-0.191	-1.021	-0.001
5	A	54	LEU	0	0.043	0.030	3.875	-1.047	-1.028	0.001	-0.002	-0.018	0.000
6	A	55	TYR	0	0.063	0.024	7.376	0.396	0.396	0.000	0.000	0.000	0.000
7	A	56	SER	0	0.014	-0.010	9.236	0.181	0.181	0.000	0.000	0.000	0.000
8	A	57	ARG	1	0.824	0.894	7.506	0.136	0.136	0.000	0.000	0.000	0.000
9	A	58	GLN	0	-0.044	-0.034	4.028	1.050	1.320	0.001	-0.080	-0.191	0.000
10	A	59	LEU	0	-0.002	0.008	7.641	0.273	0.273	0.000	0.000	0.000	0.000
11	A	60	TYR	0	-0.047	-0.027	11.258	0.116	0.116	0.000	0.000	0.000	0.000
12	A	61	VAL	0	-0.030	-0.003	6.406	0.150	0.150	0.000	0.000	0.000	0.000
13	A	62	LEU	0	-0.036	0.008	9.649	0.094	0.094	0.000	0.000	0.000	0.000
14	A	63	GLY	0	-0.026	-0.001	11.364	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	64	HIS	0	-0.036	-0.004	13.469	-0.078	-0.078	0.000	0.000	0.000	0.000
16	A	65	GLU	-1	-0.806	-0.871	11.177	0.342	0.342	0.000	0.000	0.000	0.000
17	A	66	ALA	0	-0.090	-0.056	8.829	0.164	0.164	0.000	0.000	0.000	0.000
18	A	67	MET	0	0.091	0.053	9.963	0.222	0.222	0.000	0.000	0.000	0.000
19	A	68	LYS	1	0.902	0.961	10.377	-0.583	-0.583	0.000	0.000	0.000	0.000
20	A	69	ARG	1	0.948	0.966	3.057	-4.721	-4.037	0.033	-0.224	-0.493	0.002
21	A	70	LEU	0	-0.011	-0.004	6.811	-0.240	-0.240	0.000	0.000	0.000	0.000
22	A	71	GLN	0	0.034	0.038	8.530	0.156	0.156	0.000	0.000	0.000	0.000
23	A	72	THR	0	-0.021	-0.036	10.549	-0.061	-0.061	0.000	0.000	0.000	0.000
24	A	73	SER	0	-0.046	-0.027	13.102	-0.113	-0.113	0.000	0.000	0.000	0.000
25	A	74	SER	0	-0.029	-0.012	16.178	0.002	0.002	0.000	0.000	0.000	0.000
26	A	75	VAL	0	0.016	0.002	19.527	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	76	LEU	0	-0.016	0.007	22.122	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	77	VAL	0	0.024	0.011	25.195	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	78	SER	0	-0.001	0.002	27.627	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	79	GLY	0	0.001	0.007	31.209	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	80	LEU	0	0.000	-0.009	30.841	0.005	0.005	0.000	0.000	0.000	0.000
32	A	81	ARG	1	0.811	0.888	34.226	-0.091	-0.091	0.000	0.000	0.000	0.000
33	A	82	GLY	0	0.038	0.010	34.558	0.007	0.007	0.000	0.000	0.000	0.000
34	A	83	LEU	0	0.010	0.012	31.211	0.007	0.007	0.000	0.000	0.000	0.000
35	A	84	GLY	0	0.075	0.038	30.262	0.007	0.007	0.000	0.000	0.000	0.000
36	A	85	VAL	0	-0.029	-0.011	29.336	0.017	0.017	0.000	0.000	0.000	0.000
37	A	86	GLU	-1	-0.800	-0.887	29.290	0.136	0.136	0.000	0.000	0.000	0.000
38	A	87	ILE	0	-0.013	0.005	25.182	0.012	0.012	0.000	0.000	0.000	0.000
39	A	88	ALA	0	0.008	-0.009	24.940	0.022	0.022	0.000	0.000	0.000	0.000
40	A	89	LYS	1	0.826	0.906	24.517	-0.121	-0.121	0.000	0.000	0.000	0.000
41	A	90	ASN	0	-0.027	-0.029	23.286	0.015	0.015	0.000	0.000	0.000	0.000
42	A	91	ILE	0	0.016	0.011	20.331	0.022	0.022	0.000	0.000	0.000	0.000
43	A	92	ILE	0	-0.011	-0.006	19.619	0.048	0.048	0.000	0.000	0.000	0.000
44	A	93	LEU	0	-0.039	-0.020	19.922	0.032	0.032	0.000	0.000	0.000	0.000
45	A	94	GLY	0	0.015	-0.018	17.693	0.015	0.015	0.000	0.000	0.000	0.000
46	A	95	GLY	0	-0.042	-0.025	15.705	0.067	0.067	0.000	0.000	0.000	0.000
47	A	96	VAL	0	0.034	0.019	14.623	0.100	0.100	0.000	0.000	0.000	0.000
48	A	97	LYS	1	0.866	0.934	14.983	-0.607	-0.607	0.000	0.000	0.000	0.000
49	A	98	ALA	0	-0.009	-0.018	16.173	-0.029	-0.029	0.000	0.000	0.000	0.000
50	A	99	VAL	0	0.029	0.019	19.968	0.003	0.003	0.000	0.000	0.000	0.000
51	A	100	THR	0	-0.033	-0.005	23.047	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	101	LEU	0	-0.018	0.002	26.521	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	102	HIS	1	0.871	0.921	29.501	-0.157	-0.157	0.000	0.000	0.000	0.000
54	A	103	ASP	-1	-0.760	-0.877	32.297	0.115	0.115	0.000	0.000	0.000	0.000
55	A	104	GLN	0	0.005	0.016	35.846	0.004	0.004	0.000	0.000	0.000	0.000
56	A	105	GLY	0	-0.023	0.006	39.214	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	106	THR	0	-0.025	-0.014	40.211	0.006	0.006	0.000	0.000	0.000	0.000
58	A	107	ALA	0	-0.006	-0.005	41.004	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	108	GLN	0	0.034	0.028	42.455	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	109	TRP	0	0.079	0.013	44.427	0.002	0.002	0.000	0.000	0.000	0.000
61	A	110	ALA	0	-0.044	-0.020	45.589	0.000	0.000	0.000	0.000	0.000	0.000
62	A	111	ASP	-1	-0.762	-0.879	40.492	0.088	0.088	0.000	0.000	0.000	0.000
63	A	112	LEU	0	-0.026	-0.015	40.636	0.004	0.004	0.000	0.000	0.000	0.000
64	A	113	SER	0	-0.051	-0.005	41.464	0.001	0.001	0.000	0.000	0.000	0.000
65	A	114	SER	0	0.022	0.001	36.957	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	115	GLN	0	-0.004	0.001	34.748	0.004	0.004	0.000	0.000	0.000	0.000
67	A	116	PHE	0	0.038	0.019	30.267	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	117	TYR	0	-0.008	-0.012	29.972	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	118	LEU	0	0.002	0.020	35.922	0.001	0.001	0.000	0.000	0.000	0.000
70	A	119	ARG	1	0.820	0.901	38.136	-0.103	-0.103	0.000	0.000	0.000	0.000
71	A	120	GLU	-1	-0.866	-0.943	42.579	0.063	0.063	0.000	0.000	0.000	0.000
72	A	121	GLU	-1	-0.910	-0.947	41.689	0.094	0.094	0.000	0.000	0.000	0.000
73	A	122	ASP	-1	-0.750	-0.901	40.601	0.107	0.107	0.000	0.000	0.000	0.000
74	A	123	ILE	0	-0.023	0.009	43.445	0.003	0.003	0.000	0.000	0.000	0.000
75	A	124	GLY	0	-0.024	-0.014	45.284	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	125	LYS	1	0.833	0.915	41.550	-0.096	-0.096	0.000	0.000	0.000	0.000
77	A	126	ASN	0	-0.003	-0.023	37.440	0.005	0.005	0.000	0.000	0.000	0.000
78	A	127	ARG	1	0.851	0.899	36.904	-0.101	-0.101	0.000	0.000	0.000	0.000
79	A	128	ALA	0	0.004	0.006	33.072	0.004	0.004	0.000	0.000	0.000	0.000
80	A	129	GLU	-1	-0.927	-0.973	33.526	0.142	0.142	0.000	0.000	0.000	0.000
81	A	130	VAL	0	-0.031	-0.009	35.530	0.003	0.003	0.000	0.000	0.000	0.000
82	A	131	SER	0	-0.019	-0.027	32.462	0.000	0.000	0.000	0.000	0.000	0.000
83	A	132	GLN	0	0.002	-0.006	30.050	0.017	0.017	0.000	0.000	0.000	0.000
84	A	133	PRO	0	-0.020	0.006	30.048	0.011	0.011	0.000	0.000	0.000	0.000
85	A	134	ARG	1	0.893	0.942	30.747	-0.112	-0.112	0.000	0.000	0.000	0.000
86	A	135	LEU	0	-0.019	-0.015	27.498	0.003	0.003	0.000	0.000	0.000	0.000
87	A	136	ALA	0	-0.015	-0.005	26.239	0.019	0.019	0.000	0.000	0.000	0.000
88	A	137	GLU	-1	-0.976	-0.987	25.779	0.177	0.177	0.000	0.000	0.000	0.000
89	A	138	LEU	0	-0.076	-0.011	24.412	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	139	ASN	0	-0.032	-0.034	19.809	0.021	0.021	0.000	0.000	0.000	0.000
91	A	140	SER	0	0.018	0.008	21.230	0.001	0.001	0.000	0.000	0.000	0.000
92	A	141	TYR	0	-0.027	-0.016	16.387	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	142	VAL	0	-0.006	0.024	17.787	0.033	0.033	0.000	0.000	0.000	0.000
94	A	143	PRO	0	-0.009	0.001	19.368	-0.041	-0.041	0.000	0.000	0.000	0.000
95	A	144	VAL	0	0.029	0.014	22.609	0.008	0.008	0.000	0.000	0.000	0.000
96	A	145	THR	0	-0.037	-0.018	25.391	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	146	ALA	0	0.029	0.024	28.117	0.000	0.000	0.000	0.000	0.000	0.000
98	A	147	TYR	0	-0.025	-0.025	31.319	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	148	THR	0	0.022	0.005	32.967	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	149	GLY	0	0.016	0.022	35.593	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	150	PRO	0	0.014	0.010	36.539	0.001	0.001	0.000	0.000	0.000	0.000
102	A	151	LEU	0	0.007	0.011	31.528	0.008	0.008	0.000	0.000	0.000	0.000
103	A	152	VAL	0	0.013	-0.009	34.386	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	153	GLU	-1	-0.803	-0.919	32.584	0.148	0.148	0.000	0.000	0.000	0.000
105	A	154	ASP	-1	-0.813	-0.906	30.968	0.180	0.180	0.000	0.000	0.000	0.000
106	A	155	PHE	0	-0.085	-0.030	29.794	0.013	0.013	0.000	0.000	0.000	0.000
107	A	156	LEU	0	-0.008	-0.017	28.493	0.018	0.018	0.000	0.000	0.000	0.000
108	A	157	SER	0	0.049	0.018	26.513	0.012	0.012	0.000	0.000	0.000	0.000
109	A	158	GLY	0	-0.069	-0.005	24.781	0.020	0.020	0.000	0.000	0.000	0.000
110	A	159	PHE	0	-0.033	-0.027	22.457	0.022	0.022	0.000	0.000	0.000	0.000
111	A	160	GLN	0	0.046	0.039	17.383	0.016	0.016	0.000	0.000	0.000	0.000
112	A	161	VAL	0	0.014	-0.002	18.888	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	162	VAL	0	0.002	0.007	21.744	0.001	0.001	0.000	0.000	0.000	0.000
114	A	163	VAL	0	0.011	0.002	24.561	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	164	LEU	0	-0.008	-0.004	26.970	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	165	THR	0	0.044	0.018	30.690	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	166	ASN	0	-0.037	-0.014	32.985	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	167	THR	0	-0.024	-0.011	34.835	0.002	0.002	0.000	0.000	0.000	0.000
119	A	168	PRO	0	0.076	0.043	36.971	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	169	LEU	0	0.060	0.029	37.357	0.004	0.004	0.000	0.000	0.000	0.000
121	A	170	GLU	-1	-0.901	-0.954	38.029	0.075	0.075	0.000	0.000	0.000	0.000
122	A	171	ASP	-1	-0.846	-0.912	37.102	0.101	0.101	0.000	0.000	0.000	0.000
123	A	172	GLN	0	-0.059	-0.042	34.018	0.007	0.007	0.000	0.000	0.000	0.000
124	A	173	LEU	0	-0.020	0.001	33.759	0.005	0.005	0.000	0.000	0.000	0.000
125	A	174	ARG	1	0.906	0.945	34.947	-0.109	-0.109	0.000	0.000	0.000	0.000
126	A	175	VAL	0	-0.019	-0.018	30.641	0.006	0.006	0.000	0.000	0.000	0.000
127	A	176	GLY	0	0.043	0.009	30.261	0.011	0.011	0.000	0.000	0.000	0.000
128	A	177	GLU	-1	-0.979	-0.986	30.237	0.094	0.094	0.000	0.000	0.000	0.000
129	A	178	PHE	0	-0.018	-0.012	28.935	0.005	0.005	0.000	0.000	0.000	0.000
130	A	179	CYS	0	-0.082	-0.042	26.626	0.011	0.011	0.000	0.000	0.000	0.000
131	A	180	HIS	1	0.783	0.857	26.187	-0.095	-0.095	0.000	0.000	0.000	0.000
132	A	181	ASN	0	-0.023	-0.010	26.607	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	182	ARG	1	0.747	0.855	26.625	-0.180	-0.180	0.000	0.000	0.000	0.000
134	A	183	GLY	0	0.000	0.009	22.810	0.023	0.023	0.000	0.000	0.000	0.000
135	A	184	ILE	0	-0.080	-0.023	21.711	0.027	0.027	0.000	0.000	0.000	0.000
136	A	185	LYS	1	0.859	0.940	15.481	-0.392	-0.392	0.000	0.000	0.000	0.000
137	A	186	LEU	0	0.023	0.010	22.293	0.013	0.013	0.000	0.000	0.000	0.000
138	A	187	VAL	0	-0.005	-0.003	22.812	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	188	VAL	0	-0.022	-0.004	25.753	0.006	0.006	0.000	0.000	0.000	0.000
140	A	189	ALA	0	0.015	0.008	28.697	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	190	ASP	-1	-0.826	-0.912	30.697	0.080	0.080	0.000	0.000	0.000	0.000
142	A	191	THR	0	-0.006	-0.005	34.251	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	192	ARG	1	0.825	0.894	36.520	-0.066	-0.066	0.000	0.000	0.000	0.000
144	A	193	GLY	0	0.058	0.033	40.172	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	194	LEU	0	-0.053	-0.034	39.727	0.003	0.003	0.000	0.000	0.000	0.000
146	A	195	PHE	0	0.002	0.007	38.200	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	196	GLY	0	0.009	0.007	34.370	0.006	0.006	0.000	0.000	0.000	0.000
148	A	197	GLN	0	-0.058	-0.036	32.944	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	198	LEU	0	-0.007	-0.017	26.336	0.010	0.010	0.000	0.000	0.000	0.000
150	A	199	PHE	0	0.064	0.001	28.388	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	200	CYS	0	-0.093	-0.030	23.049	0.020	0.020	0.000	0.000	0.000	0.000
152	A	201	ASP	-1	-0.723	-0.835	25.069	0.105	0.105	0.000	0.000	0.000	0.000
153	A	202	PHE	0	-0.060	-0.049	17.943	0.028	0.028	0.000	0.000	0.000	0.000
154	A	203	GLY	0	0.102	0.053	20.509	0.015	0.015	0.000	0.000	0.000	0.000
155	A	204	GLU	-1	-0.904	-0.932	22.041	0.065	0.065	0.000	0.000	0.000	0.000
156	A	205	GLU	-1	-0.872	-0.919	18.310	0.031	0.031	0.000	0.000	0.000	0.000
157	A	206	MET	0	0.011	0.003	15.658	0.063	0.063	0.000	0.000	0.000	0.000
158	A	207	ILE	0	-0.050	-0.013	12.453	-0.020	-0.020	0.000	0.000	0.000	0.000
159	A	208	LEU	0	-0.013	-0.024	13.837	0.015	0.015	0.000	0.000	0.000	0.000
160	A	209	THR	0	0.024	0.021	11.096	-0.022	-0.022	0.000	0.000	0.000	0.000
161	A	210	ASP	-1	-0.913	-0.949	14.445	-0.147	-0.147	0.000	0.000	0.000	0.000
162	A	211	SER	0	0.064	0.023	17.571	-0.035	-0.035	0.000	0.000	0.000	0.000
163	A	212	ASN	0	-0.067	-0.046	19.855	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	213	GLY	0	0.010	0.021	22.153	0.024	0.024	0.000	0.000	0.000	0.000
165	A	214	GLU	-1	-0.920	-0.951	23.137	-0.193	-0.193	0.000	0.000	0.000	0.000
166	A	215	GLN	0	-0.040	-0.071	22.515	-0.021	-0.021	0.000	0.000	0.000	0.000
167	A	216	PRO	0	-0.009	0.019	20.210	-0.027	-0.027	0.000	0.000	0.000	0.000
168	A	217	LEU	0	-0.069	0.009	19.776	0.021	0.021	0.000	0.000	0.000	0.000
169	A	218	SER	0	0.017	0.000	21.168	-0.034	-0.034	0.000	0.000	0.000	0.000
170	A	219	ALA	0	-0.038	-0.011	21.468	0.020	0.020	0.000	0.000	0.000	0.000
171	A	220	MET	0	0.003	-0.007	23.343	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	221	VAL	0	-0.021	-0.005	19.875	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	222	SER	0	-0.019	0.002	22.429	0.036	0.036	0.000	0.000	0.000	0.000
174	A	223	MET	0	-0.091	-0.054	19.936	0.018	0.018	0.000	0.000	0.000	0.000
175	A	224	VAL	0	0.021	0.020	15.156	-0.033	-0.033	0.000	0.000	0.000	0.000
176	A	225	THR	0	0.015	0.019	15.355	0.009	0.009	0.000	0.000	0.000	0.000
177	A	226	LYS	1	0.810	0.894	14.689	0.361	0.361	0.000	0.000	0.000	0.000
178	A	227	ASP	-1	-0.879	-0.932	13.365	-0.527	-0.527	0.000	0.000	0.000	0.000
179	A	228	ASN	0	-0.044	-0.005	6.907	-0.159	-0.159	0.000	0.000	0.000	0.000
180	A	229	PRO	0	0.025	-0.004	7.940	0.093	0.093	0.000	0.000	0.000	0.000
181	A	230	GLY	0	0.047	0.034	9.409	0.191	0.191	0.000	0.000	0.000	0.000
182	A	231	VAL	0	-0.020	-0.039	12.023	-0.081	-0.081	0.000	0.000	0.000	0.000
183	A	232	VAL	0	-0.004	0.002	14.736	0.078	0.078	0.000	0.000	0.000	0.000
184	A	233	THR	0	-0.064	-0.039	16.992	0.041	0.041	0.000	0.000	0.000	0.000
185	A	234	CYS	0	-0.037	-0.024	20.662	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	235	LEU	0	0.028	0.017	23.803	0.018	0.018	0.000	0.000	0.000	0.000
187	A	236	ASP	-1	-0.842	-0.905	26.152	-0.226	-0.226	0.000	0.000	0.000	0.000
188	A	237	GLU	-1	-0.901	-1.008	26.498	-0.285	-0.285	0.000	0.000	0.000	0.000
189	A	238	ALA	0	0.040	0.041	25.171	0.008	0.008	0.000	0.000	0.000	0.000
190	A	239	ARG	1	0.851	0.937	21.266	0.251	0.251	0.000	0.000	0.000	0.000
191	A	240	HIS	0	-0.023	-0.003	19.957	-0.023	-0.023	0.000	0.000	0.000	0.000
192	A	241	GLY	0	-0.013	-0.013	19.929	0.011	0.011	0.000	0.000	0.000	0.000
193	A	242	PHE	0	0.016	0.006	15.407	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	243	GLU	-1	-0.943	-0.968	14.658	-0.356	-0.356	0.000	0.000	0.000	0.000
195	A	244	SER	0	0.000	-0.010	10.079	-0.067	-0.067	0.000	0.000	0.000	0.000
196	A	245	GLY	0	0.000	0.002	8.501	0.126	0.126	0.000	0.000	0.000	0.000
197	A	246	ASP	-1	-0.769	-0.887	9.570	-0.562	-0.562	0.000	0.000	0.000	0.000
198	A	247	PHE	0	-0.065	-0.042	6.831	-0.252	-0.252	0.000	0.000	0.000	0.000
199	A	248	VAL	0	0.020	0.016	11.741	0.190	0.190	0.000	0.000	0.000	0.000
200	A	249	SER	0	0.003	-0.008	13.700	-0.099	-0.099	0.000	0.000	0.000	0.000
201	A	250	PHE	0	0.012	-0.018	13.309	0.044	0.044	0.000	0.000	0.000	0.000
202	A	251	SER	0	0.002	-0.011	18.359	0.012	0.012	0.000	0.000	0.000	0.000
203	A	252	GLU	-1	-0.898	-0.936	21.674	-0.287	-0.287	0.000	0.000	0.000	0.000
204	A	253	VAL	0	-0.005	-0.018	18.667	0.019	0.019	0.000	0.000	0.000	0.000
205	A	254	GLN	0	-0.031	-0.008	21.713	0.003	0.003	0.000	0.000	0.000	0.000
206	A	255	GLY	0	0.006	0.004	22.448	-0.015	-0.015	0.000	0.000	0.000	0.000
207	A	256	MET	0	-0.001	0.012	15.339	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	257	VAL	0	-0.004	0.000	18.430	-0.030	-0.030	0.000	0.000	0.000	0.000
209	A	258	GLU	-1	-0.766	-0.895	15.017	-0.454	-0.454	0.000	0.000	0.000	0.000
210	A	259	LEU	0	0.024	0.010	13.253	-0.057	-0.057	0.000	0.000	0.000	0.000
211	A	260	ASN	0	-0.089	-0.012	15.647	-0.026	-0.026	0.000	0.000	0.000	0.000
212	A	261	GLY	0	0.005	0.009	18.238	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	262	ASN	0	-0.043	-0.021	12.091	-0.038	-0.038	0.000	0.000	0.000	0.000
214	A	263	GLN	0	0.000	-0.006	10.617	0.016	0.016	0.000	0.000	0.000	0.000
215	A	264	PRO	0	0.019	0.008	11.857	-0.098	-0.098	0.000	0.000	0.000	0.000
216	A	265	MET	0	0.012	0.015	8.700	-0.186	-0.186	0.000	0.000	0.000	0.000
217	A	266	GLU	-1	-0.898	-0.934	4.425	-3.561	-3.430	-0.001	-0.019	-0.110	0.000
218	A	267	ILE	0	-0.012	0.014	7.817	-0.088	-0.088	0.000	0.000	0.000	0.000
219	A	268	LYS	1	0.848	0.893	5.684	2.791	2.791	0.000	0.000	0.000	0.000
220	A	269	VAL	0	-0.054	0.004	10.868	0.064	0.064	0.000	0.000	0.000	0.000
221	A	270	LEU	0	-0.044	-0.009	13.927	0.045	0.045	0.000	0.000	0.000	0.000
222	A	271	GLY	0	-0.017	-0.016	16.802	0.065	0.065	0.000	0.000	0.000	0.000
223	A	272	PRO	0	-0.041	-0.027	19.589	-0.028	-0.028	0.000	0.000	0.000	0.000
224	A	273	TYR	0	-0.018	-0.033	22.131	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	274	THR	0	0.006	0.010	18.003	-0.009	-0.009	0.000	0.000	0.000	0.000
226	A	275	PHE	0	0.064	0.027	13.909	0.021	0.021	0.000	0.000	0.000	0.000
227	A	276	SER	0	-0.059	-0.044	10.734	-0.020	-0.020	0.000	0.000	0.000	0.000
228	A	277	ILE	0	-0.018	0.002	10.423	-0.123	-0.123	0.000	0.000	0.000	0.000
229	A	278	CYS	0	0.022	-0.001	6.254	-0.058	-0.058	0.000	0.000	0.000	0.000
230	A	279	ASP	-1	-0.935	-0.964	5.515	-1.698	-1.698	0.000	0.000	0.000	0.000
231	A	280	THR	0	0.029	-0.006	7.674	0.072	0.072	0.000	0.000	0.000	0.000
232	A	281	SER	0	-0.007	-0.007	10.709	0.118	0.118	0.000	0.000	0.000	0.000
233	A	282	ASN	0	-0.067	-0.035	11.673	0.109	0.109	0.000	0.000	0.000	0.000
234	A	283	PHE	0	0.001	0.018	10.654	0.025	0.025	0.000	0.000	0.000	0.000
235	A	284	SER	0	-0.026	-0.030	15.146	0.061	0.061	0.000	0.000	0.000	0.000
236	A	285	ASP	-1	-0.890	-0.953	18.171	-0.345	-0.345	0.000	0.000	0.000	0.000
237	A	286	TYR	0	-0.007	0.002	19.282	0.011	0.011	0.000	0.000	0.000	0.000
238	A	287	ILE	0	-0.040	-0.037	21.102	0.036	0.036	0.000	0.000	0.000	0.000
239	A	288	ARG	1	0.949	0.962	23.763	0.214	0.214	0.000	0.000	0.000	0.000
240	A	289	GLY	0	0.008	0.046	24.684	-0.012	-0.012	0.000	0.000	0.000	0.000
241	A	290	GLY	0	0.082	0.032	22.479	-0.023	-0.023	0.000	0.000	0.000	0.000
242	A	291	ILE	0	-0.008	0.009	22.895	0.007	0.007	0.000	0.000	0.000	0.000
243	A	292	VAL	0	-0.004	-0.002	17.528	-0.035	-0.035	0.000	0.000	0.000	0.000
244	A	293	SER	0	0.005	-0.006	18.797	0.067	0.067	0.000	0.000	0.000	0.000
245	A	294	GLN	0	0.001	-0.009	16.259	-0.061	-0.061	0.000	0.000	0.000	0.000
246	A	295	VAL	0	-0.041	-0.022	14.914	0.054	0.054	0.000	0.000	0.000	0.000
247	A	296	LYS	1	0.863	0.913	13.573	0.428	0.428	0.000	0.000	0.000	0.000
248	A	297	VAL	0	0.082	0.075	14.411	-0.080	-0.080	0.000	0.000	0.000	0.000
249	A	298	PRO	0	-0.003	-0.006	12.554	0.066	0.066	0.000	0.000	0.000	0.000
250	A	299	LYS	1	0.901	0.936	14.616	0.180	0.180	0.000	0.000	0.000	0.000
251	A	300	LYS	1	0.842	0.922	17.352	0.004	0.004	0.000	0.000	0.000	0.000
252	A	301	ILE	0	-0.042	-0.020	18.809	-0.011	-0.011	0.000	0.000	0.000	0.000
253	A	302	SER	0	-0.002	-0.014	21.100	0.024	0.024	0.000	0.000	0.000	0.000
254	A	303	PHE	0	-0.049	-0.011	20.752	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	304	LYS	1	0.871	0.930	25.273	-0.017	-0.017	0.000	0.000	0.000	0.000
256	A	305	SER	0	0.071	0.044	28.291	0.006	0.006	0.000	0.000	0.000	0.000
257	A	306	LEU	0	0.025	-0.001	29.961	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	307	VAL	0	0.003	-0.011	31.778	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	308	ALA	0	0.018	0.019	32.518	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	309	SER	0	0.000	-0.016	30.160	-0.009	-0.009	0.000	0.000	0.000	0.000
261	A	310	LEU	0	-0.068	-0.017	32.903	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	311	ALA	0	-0.005	0.006	35.788	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	312	GLU	-1	-0.972	-0.984	35.148	0.013	0.013	0.000	0.000	0.000	0.000
264	A	313	PRO	0	-0.038	-0.003	33.039	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	314	ASP	-1	-0.825	-0.905	29.137	0.005	0.005	0.000	0.000	0.000	0.000
266	A	315	PHE	0	-0.023	-0.036	30.731	0.007	0.007	0.000	0.000	0.000	0.000
267	A	316	VAL	0	0.045	0.013	26.468	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	317	VAL	0	0.001	-0.009	25.974	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	318	THR	0	-0.062	-0.008	25.451	-0.011	-0.011	0.000	0.000	0.000	0.000
270	A	319	ASP	-1	-0.820	-0.903	27.428	-0.037	-0.037	0.000	0.000	0.000	0.000
271	A	320	PHE	0	-0.009	-0.012	28.203	0.007	0.007	0.000	0.000	0.000	0.000
272	A	321	ALA	0	-0.079	-0.045	28.765	0.009	0.009	0.000	0.000	0.000	0.000
273	A	322	LYS	1	0.963	0.981	30.734	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	323	PHE	0	-0.042	-0.011	33.159	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	324	SER	0	0.042	0.017	36.327	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	325	ARG	1	0.847	0.922	38.877	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	326	PRO	0	0.068	0.035	35.087	0.004	0.004	0.000	0.000	0.000	0.000
278	A	327	ALA	0	0.023	0.025	37.356	0.004	0.004	0.000	0.000	0.000	0.000
279	A	328	GLN	0	0.067	0.040	39.192	0.004	0.004	0.000	0.000	0.000	0.000
280	A	329	LEU	0	0.046	0.042	37.891	0.002	0.002	0.000	0.000	0.000	0.000
281	A	330	HIS	0	-0.005	0.018	35.361	0.005	0.005	0.000	0.000	0.000	0.000
282	A	331	ILE	0	-0.016	-0.012	38.691	0.004	0.004	0.000	0.000	0.000	0.000
283	A	332	GLY	0	0.034	-0.008	42.303	0.002	0.002	0.000	0.000	0.000	0.000
284	A	333	PHE	0	-0.023	-0.032	37.168	0.002	0.002	0.000	0.000	0.000	0.000
285	A	334	GLN	0	-0.025	0.000	40.755	0.004	0.004	0.000	0.000	0.000	0.000
286	A	335	ALA	0	0.003	0.001	41.842	0.002	0.002	0.000	0.000	0.000	0.000
287	A	336	LEU	0	0.014	0.007	42.600	0.001	0.001	0.000	0.000	0.000	0.000
288	A	337	HIS	0	0.065	0.027	37.950	0.001	0.001	0.000	0.000	0.000	0.000
289	A	338	GLN	0	-0.005	0.004	43.331	0.000	0.000	0.000	0.000	0.000	0.000
290	A	339	PHE	0	0.003	-0.003	46.461	0.000	0.000	0.000	0.000	0.000	0.000
291	A	340	CYS	0	-0.068	-0.038	44.793	0.000	0.000	0.000	0.000	0.000	0.000
292	A	341	ALA	0	-0.014	0.003	45.511	0.001	0.001	0.000	0.000	0.000	0.000
293	A	342	GLN	0	-0.067	-0.014	47.259	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	343	HIS	0	-0.028	-0.045	50.531	0.001	0.001	0.000	0.000	0.000	0.000
295	A	344	GLY	0	-0.013	0.006	48.888	0.000	0.000	0.000	0.000	0.000	0.000
296	A	345	ARG	1	0.744	0.878	48.282	-0.039	-0.039	0.000	0.000	0.000	0.000
297	A	346	PRO	0	0.054	0.007	45.287	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	347	PRO	0	-0.036	-0.017	47.259	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	348	ARG	1	0.804	0.884	49.406	-0.035	-0.035	0.000	0.000	0.000	0.000
300	A	349	PRO	0	0.057	0.025	49.622	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	350	ARG	1	0.869	0.923	52.230	-0.027	-0.027	0.000	0.000	0.000	0.000
302	A	351	ASN	0	0.020	0.000	54.868	0.000	0.000	0.000	0.000	0.000	0.000
303	A	352	ASP	-1	-0.909	-0.952	55.289	0.024	0.024	0.000	0.000	0.000	0.000
304	A	353	GLU	-1	-0.877	-0.921	57.044	0.023	0.023	0.000	0.000	0.000	0.000
305	A	354	ASP	-1	-0.722	-0.831	52.475	0.037	0.037	0.000	0.000	0.000	0.000
306	A	355	ALA	0	0.003	-0.009	51.834	0.001	0.001	0.000	0.000	0.000	0.000
307	A	356	ALA	0	0.011	0.018	52.754	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	357	GLU	-1	-0.869	-0.923	53.260	0.035	0.035	0.000	0.000	0.000	0.000
309	A	358	LEU	0	0.005	0.001	46.339	0.000	0.000	0.000	0.000	0.000	0.000
310	A	359	VAL	0	0.017	0.014	49.781	0.000	0.000	0.000	0.000	0.000	0.000
311	A	360	ALA	0	-0.012	0.005	51.612	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	361	LEU	0	-0.027	-0.021	48.812	0.000	0.000	0.000	0.000	0.000	0.000
313	A	362	ALA	0	0.017	-0.002	47.214	0.000	0.000	0.000	0.000	0.000	0.000
314	A	363	GLN	0	-0.005	-0.008	48.034	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	364	ALA	0	0.015	0.019	50.456	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	365	VAL	0	-0.056	-0.029	43.942	0.000	0.000	0.000	0.000	0.000	0.000
317	A	366	ASN	0	0.003	-0.008	45.998	0.000	0.000	0.000	0.000	0.000	0.000
318	A	367	ALA	0	-0.021	-0.008	47.109	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	368	ARG	1	0.833	0.909	47.168	-0.034	-0.034	0.000	0.000	0.000	0.000
320	A	369	ALA	0	-0.025	0.009	43.073	0.001	0.001	0.000	0.000	0.000	0.000
321	A	370	LEU	0	0.061	0.026	40.196	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	371	PRO	0	0.011	-0.017	43.234	0.000	0.000	0.000	0.000	0.000	0.000
323	A	372	ALA	0	-0.021	0.013	38.642	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	373	VAL	0	0.008	0.004	38.471	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	374	GLN	0	-0.064	-0.024	40.839	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	375	GLN	0	0.005	-0.002	42.767	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	376	ASN	0	-0.002	-0.001	46.260	0.002	0.002	0.000	0.000	0.000	0.000
328	A	377	ASN	0	0.006	-0.001	49.039	0.000	0.000	0.000	0.000	0.000	0.000
329	A	378	LEU	0	-0.034	-0.004	47.255	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	379	ASP	-1	-0.856	-0.946	46.431	0.010	0.010	0.000	0.000	0.000	0.000
331	A	380	GLU	-1	-0.839	-0.936	48.204	0.017	0.017	0.000	0.000	0.000	0.000
332	A	381	ASP	-1	-0.861	-0.907	50.469	0.014	0.014	0.000	0.000	0.000	0.000
333	A	382	LEU	0	-0.021	-0.009	42.446	0.002	0.002	0.000	0.000	0.000	0.000
334	A	383	ILE	0	-0.012	-0.008	45.273	0.003	0.003	0.000	0.000	0.000	0.000
335	A	384	ARG	1	0.859	0.909	47.432	-0.013	-0.013	0.000	0.000	0.000	0.000
336	A	385	LYS	1	0.792	0.904	42.960	-0.020	-0.020	0.000	0.000	0.000	0.000
337	A	386	LEU	0	-0.017	-0.012	42.004	0.002	0.002	0.000	0.000	0.000	0.000
338	A	387	ALA	0	0.019	0.010	45.484	0.003	0.003	0.000	0.000	0.000	0.000
339	A	388	TYR	0	-0.038	-0.027	48.288	0.002	0.002	0.000	0.000	0.000	0.000
340	A	389	VAL	0	-0.037	-0.027	43.742	0.001	0.001	0.000	0.000	0.000	0.000
341	A	390	ALA	0	0.054	0.036	43.981	0.003	0.003	0.000	0.000	0.000	0.000
342	A	391	ALA	0	-0.052	-0.026	44.098	0.004	0.004	0.000	0.000	0.000	0.000
343	A	392	GLY	0	-0.045	-0.009	44.084	0.002	0.002	0.000	0.000	0.000	0.000
344	A	393	ASP	-1	-0.778	-0.889	39.301	0.083	0.083	0.000	0.000	0.000	0.000
345	A	394	LEU	0	-0.021	-0.013	39.654	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	395	ALA	0	0.076	0.029	36.937	0.001	0.001	0.000	0.000	0.000	0.000
347	A	396	PRO	0	0.002	-0.001	35.388	0.005	0.005	0.000	0.000	0.000	0.000
348	A	397	ILE	0	0.012	0.014	34.405	0.001	0.001	0.000	0.000	0.000	0.000
349	A	398	ASN	0	0.014	-0.013	33.431	0.003	0.003	0.000	0.000	0.000	0.000
350	A	399	ALA	0	0.013	0.021	31.202	0.008	0.008	0.000	0.000	0.000	0.000
351	A	400	PHE	0	-0.014	-0.004	29.682	0.007	0.007	0.000	0.000	0.000	0.000
352	A	401	ILE	0	0.017	0.003	28.851	0.003	0.003	0.000	0.000	0.000	0.000
353	A	402	GLY	0	0.024	0.000	28.104	0.008	0.008	0.000	0.000	0.000	0.000
354	A	403	GLY	0	-0.012	-0.003	25.660	0.019	0.019	0.000	0.000	0.000	0.000
355	A	404	LEU	0	-0.010	-0.005	24.031	0.012	0.012	0.000	0.000	0.000	0.000
356	A	405	ALA	0	0.040	0.011	23.569	0.008	0.008	0.000	0.000	0.000	0.000
357	A	406	ALA	0	-0.009	0.006	22.361	0.020	0.020	0.000	0.000	0.000	0.000
358	A	407	GLN	0	0.006	-0.001	19.298	0.029	0.029	0.000	0.000	0.000	0.000
359	A	408	GLU	-1	-0.725	-0.837	18.697	0.113	0.113	0.000	0.000	0.000	0.000
360	A	409	VAL	0	0.009	-0.002	19.245	0.025	0.025	0.000	0.000	0.000	0.000
361	A	410	MET	0	-0.018	0.010	15.770	0.064	0.064	0.000	0.000	0.000	0.000
362	A	411	LYS	1	0.797	0.889	14.798	-0.004	-0.004	0.000	0.000	0.000	0.000
363	A	412	ALA	0	-0.042	-0.017	14.840	0.029	0.029	0.000	0.000	0.000	0.000
364	A	413	CYS	0	-0.063	-0.021	14.752	0.034	0.034	0.000	0.000	0.000	0.000
365	A	414	SER	0	-0.031	-0.013	9.831	0.203	0.203	0.000	0.000	0.000	0.000
366	A	415	GLY	0	0.055	0.020	8.808	-0.100	-0.100	0.000	0.000	0.000	0.000
367	A	416	LYS	1	0.922	0.971	9.884	-0.442	-0.442	0.000	0.000	0.000	0.000
368	A	417	PHE	0	0.064	0.034	9.289	-0.096	-0.096	0.000	0.000	0.000	0.000
369	A	418	MET	0	0.012	0.004	14.140	0.044	0.044	0.000	0.000	0.000	0.000
370	A	419	PRO	0	0.003	0.016	17.833	0.008	0.008	0.000	0.000	0.000	0.000
371	A	420	ILE	0	0.014	-0.002	20.094	-0.026	-0.026	0.000	0.000	0.000	0.000
372	A	421	MET	0	0.015	0.007	23.770	0.010	0.010	0.000	0.000	0.000	0.000
373	A	422	GLN	0	-0.029	-0.027	25.534	-0.012	-0.012	0.000	0.000	0.000	0.000
374	A	423	TRP	0	0.008	0.018	27.516	0.013	0.013	0.000	0.000	0.000	0.000
375	A	424	LEU	0	-0.013	-0.009	27.329	-0.011	-0.011	0.000	0.000	0.000	0.000
376	A	425	TYR	0	-0.026	-0.026	30.487	0.009	0.009	0.000	0.000	0.000	0.000
377	A	426	PHE	0	0.017	0.006	32.820	-0.006	-0.006	0.000	0.000	0.000	0.000
378	A	427	ASP	-1	-0.793	-0.910	34.842	0.026	0.026	0.000	0.000	0.000	0.000
379	A	428	ALA	0	-0.009	0.004	37.263	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	429	LEU	0	-0.050	-0.030	38.311	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	430	GLU	-1	-0.951	-0.966	38.508	0.007	0.007	0.000	0.000	0.000	0.000

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