FMO DATABASE

FMODB ID: 4L9LN

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	381
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5868900.519581
FMO2-HF: Nuclear repulsion	5721770.504177
FMO2-HF: Total energy	-147130.015405
FMO2-MP2: Total energy	-147557.216467

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.
-8.215	-8.823	10.721	-2.798	-7.315	-0.028

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 : -0.056 / q_NPA : -0.031

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	-0.948	-0.973	1.923	-3.622	-4.186	9.001	-3.182	-5.255	-0.022
4	A	53	GLY	0	-0.082	-0.034	1.964	2.430	1.680	1.718	0.569	-1.537	-0.005
5	A	54	LEU	0	0.049	0.031	3.944	-1.110	-1.034	0.001	-0.021	-0.056	0.000
6	A	55	TYR	0	0.086	0.031	7.268	0.385	0.385	0.000	0.000	0.000	0.000
7	A	56	SER	0	0.007	-0.013	9.193	0.192	0.192	0.000	0.000	0.000	0.000
8	A	57	ARG	1	0.893	0.936	7.544	0.293	0.293	0.000	0.000	0.000	0.000
9	A	58	GLN	0	-0.056	-0.032	3.789	1.125	1.476	0.003	-0.130	-0.225	-0.001
10	A	59	LEU	0	-0.019	0.004	7.683	0.281	0.281	0.000	0.000	0.000	0.000
11	A	60	TYR	0	-0.015	-0.004	11.206	0.118	0.118	0.000	0.000	0.000	0.000
12	A	61	VAL	0	-0.046	-0.019	6.888	0.175	0.175	0.000	0.000	0.000	0.000
13	A	62	LEU	0	-0.039	0.018	10.013	0.101	0.101	0.000	0.000	0.000	0.000
14	A	63	GLY	0	-0.031	-0.003	11.443	0.009	0.009	0.000	0.000	0.000	0.000
15	A	64	HIS	0	-0.045	-0.010	13.870	-0.061	-0.061	0.000	0.000	0.000	0.000
16	A	65	GLU	-1	-0.891	-0.935	11.375	0.245	0.245	0.000	0.000	0.000	0.000
17	A	66	ALA	0	-0.086	-0.051	9.046	0.151	0.151	0.000	0.000	0.000	0.000
18	A	67	MET	0	0.107	0.050	10.281	0.204	0.204	0.000	0.000	0.000	0.000
19	A	68	LYS	1	0.902	0.962	9.665	-0.621	-0.621	0.000	0.000	0.000	0.000
20	A	69	ARG	1	0.929	0.963	3.967	-2.923	-2.737	-0.001	-0.025	-0.160	0.000
21	A	70	LEU	0	0.016	0.005	7.262	-0.233	-0.233	0.000	0.000	0.000	0.000
22	A	71	GLN	0	0.015	0.030	8.986	0.097	0.097	0.000	0.000	0.000	0.000
23	A	72	THR	0	-0.021	-0.032	10.848	-0.050	-0.050	0.000	0.000	0.000	0.000
24	A	73	SER	0	-0.044	-0.020	13.453	-0.103	-0.103	0.000	0.000	0.000	0.000
25	A	74	SER	0	-0.039	-0.023	16.434	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	75	VAL	0	0.019	0.000	19.900	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	76	LEU	0	-0.018	0.004	22.421	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	77	VAL	0	0.027	0.014	25.646	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	78	SER	0	0.003	0.005	27.965	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	79	GLY	0	-0.003	-0.006	31.547	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	80	LEU	0	0.023	-0.001	31.211	0.004	0.004	0.000	0.000	0.000	0.000
32	A	81	ARG	1	0.886	0.945	34.690	-0.079	-0.079	0.000	0.000	0.000	0.000
33	A	82	GLY	0	0.049	0.017	34.991	0.006	0.006	0.000	0.000	0.000	0.000
34	A	83	LEU	0	0.018	0.015	31.068	0.006	0.006	0.000	0.000	0.000	0.000
35	A	84	GLY	0	0.074	0.034	30.574	0.006	0.006	0.000	0.000	0.000	0.000
36	A	85	VAL	0	-0.024	-0.006	29.760	0.016	0.016	0.000	0.000	0.000	0.000
37	A	86	GLU	-1	-0.893	-0.957	29.752	0.116	0.116	0.000	0.000	0.000	0.000
38	A	87	ILE	0	-0.039	-0.009	25.337	0.010	0.010	0.000	0.000	0.000	0.000
39	A	88	ALA	0	0.008	-0.011	25.356	0.021	0.021	0.000	0.000	0.000	0.000
40	A	89	LYS	1	0.956	0.982	25.090	-0.109	-0.109	0.000	0.000	0.000	0.000
41	A	90	ASN	0	-0.036	-0.027	23.581	0.013	0.013	0.000	0.000	0.000	0.000
42	A	91	ILE	0	-0.004	-0.007	20.735	0.019	0.019	0.000	0.000	0.000	0.000
43	A	92	ILE	0	-0.008	0.005	20.194	0.045	0.045	0.000	0.000	0.000	0.000
44	A	93	LEU	0	-0.040	-0.019	20.456	0.030	0.030	0.000	0.000	0.000	0.000
45	A	94	GLY	0	0.006	-0.029	18.071	0.013	0.013	0.000	0.000	0.000	0.000
46	A	95	GLY	0	-0.050	-0.035	16.075	0.060	0.060	0.000	0.000	0.000	0.000
47	A	96	VAL	0	0.049	0.025	15.176	0.094	0.094	0.000	0.000	0.000	0.000
48	A	97	LYS	1	0.911	0.955	15.413	-0.575	-0.575	0.000	0.000	0.000	0.000
49	A	98	ALA	0	-0.016	-0.020	16.692	-0.024	-0.024	0.000	0.000	0.000	0.000
50	A	99	VAL	0	0.025	0.020	20.483	0.000	0.000	0.000	0.000	0.000	0.000
51	A	100	THR	0	-0.028	-0.004	23.592	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	101	LEU	0	-0.014	0.003	27.058	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	102	HIS	1	0.852	0.908	30.056	-0.143	-0.143	0.000	0.000	0.000	0.000
54	A	103	ASP	-1	-0.765	-0.892	32.745	0.105	0.105	0.000	0.000	0.000	0.000
55	A	104	GLN	0	0.016	0.010	36.289	0.003	0.003	0.000	0.000	0.000	0.000
56	A	105	GLY	0	-0.034	0.005	39.625	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	106	THR	0	-0.013	-0.008	40.767	0.005	0.005	0.000	0.000	0.000	0.000
58	A	107	ALA	0	-0.015	-0.005	41.530	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	108	GLN	0	0.031	0.022	43.023	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	109	TRP	0	0.093	0.019	45.005	0.002	0.002	0.000	0.000	0.000	0.000
61	A	110	ALA	0	-0.053	-0.025	45.850	0.000	0.000	0.000	0.000	0.000	0.000
62	A	111	ASP	-1	-0.788	-0.889	40.998	0.078	0.078	0.000	0.000	0.000	0.000
63	A	112	LEU	0	-0.020	-0.014	41.114	0.003	0.003	0.000	0.000	0.000	0.000
64	A	113	SER	0	-0.060	-0.003	41.844	0.001	0.001	0.000	0.000	0.000	0.000
65	A	114	SER	0	0.038	0.011	37.331	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	115	GLN	0	0.001	0.015	35.033	0.003	0.003	0.000	0.000	0.000	0.000
67	A	116	PHE	0	0.043	0.019	30.558	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	117	TYR	0	-0.019	-0.024	30.608	0.003	0.003	0.000	0.000	0.000	0.000
69	A	118	LEU	0	-0.043	-0.006	36.437	0.002	0.002	0.000	0.000	0.000	0.000
70	A	119	ARG	1	0.888	0.941	39.035	-0.093	-0.093	0.000	0.000	0.000	0.000
71	A	120	GLU	-1	-0.893	-0.962	43.116	0.057	0.057	0.000	0.000	0.000	0.000
72	A	121	GLU	-1	-1.012	-0.999	42.979	0.087	0.087	0.000	0.000	0.000	0.000
73	A	122	ASP	-1	-0.808	-0.935	41.183	0.097	0.097	0.000	0.000	0.000	0.000
74	A	123	ILE	0	-0.031	-0.005	43.984	0.002	0.002	0.000	0.000	0.000	0.000
75	A	124	GLY	0	-0.027	-0.013	45.861	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	125	LYS	1	0.917	0.971	42.321	-0.090	-0.090	0.000	0.000	0.000	0.000
77	A	126	ASN	0	0.007	-0.013	37.988	0.005	0.005	0.000	0.000	0.000	0.000
78	A	127	ARG	1	0.867	0.910	37.415	-0.091	-0.091	0.000	0.000	0.000	0.000
79	A	128	ALA	0	0.015	0.006	33.593	0.004	0.004	0.000	0.000	0.000	0.000
80	A	129	GLU	-1	-0.955	-0.983	34.063	0.140	0.140	0.000	0.000	0.000	0.000
81	A	130	VAL	0	-0.019	-0.003	36.045	0.003	0.003	0.000	0.000	0.000	0.000
82	A	131	SER	0	-0.016	-0.019	32.990	0.000	0.000	0.000	0.000	0.000	0.000
83	A	132	GLN	0	0.016	0.003	30.035	0.015	0.015	0.000	0.000	0.000	0.000
84	A	133	PRO	0	-0.030	-0.005	30.554	0.011	0.011	0.000	0.000	0.000	0.000
85	A	134	ARG	1	0.967	0.982	31.231	-0.109	-0.109	0.000	0.000	0.000	0.000
86	A	135	LEU	0	-0.013	-0.007	27.850	0.003	0.003	0.000	0.000	0.000	0.000
87	A	136	ALA	0	-0.020	-0.008	26.735	0.017	0.017	0.000	0.000	0.000	0.000
88	A	137	GLU	-1	-0.987	-0.989	26.246	0.167	0.167	0.000	0.000	0.000	0.000
89	A	138	LEU	0	-0.078	-0.013	24.900	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	139	ASN	0	-0.029	-0.034	20.247	0.004	0.004	0.000	0.000	0.000	0.000
91	A	140	SER	0	0.023	0.010	21.664	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	141	TYR	0	-0.045	-0.016	16.661	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	142	VAL	0	-0.006	0.021	18.140	0.034	0.034	0.000	0.000	0.000	0.000
94	A	143	PRO	0	-0.006	0.007	19.769	-0.039	-0.039	0.000	0.000	0.000	0.000
95	A	144	VAL	0	0.028	0.012	23.078	0.007	0.007	0.000	0.000	0.000	0.000
96	A	145	THR	0	-0.007	-0.002	25.897	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	146	ALA	0	0.010	0.013	28.617	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	147	TYR	0	-0.010	-0.003	31.803	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	148	THR	0	0.015	0.001	33.486	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	149	GLY	0	0.018	0.019	36.107	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	150	PRO	0	0.003	0.006	36.861	0.000	0.000	0.000	0.000	0.000	0.000
102	A	151	LEU	0	0.008	-0.004	32.134	0.008	0.008	0.000	0.000	0.000	0.000
103	A	152	VAL	0	0.008	-0.006	34.462	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	153	GLU	-1	-0.856	-0.943	32.787	0.130	0.130	0.000	0.000	0.000	0.000
105	A	154	ASP	-1	-0.851	-0.944	31.164	0.168	0.168	0.000	0.000	0.000	0.000
106	A	155	PHE	0	-0.099	-0.036	30.433	0.013	0.013	0.000	0.000	0.000	0.000
107	A	156	LEU	0	-0.015	-0.022	28.736	0.017	0.017	0.000	0.000	0.000	0.000
108	A	157	SER	0	0.040	-0.010	26.796	0.019	0.019	0.000	0.000	0.000	0.000
109	A	158	GLY	0	-0.067	0.002	24.934	0.018	0.018	0.000	0.000	0.000	0.000
110	A	159	PHE	0	-0.041	-0.029	22.674	0.021	0.021	0.000	0.000	0.000	0.000
111	A	160	GLN	0	0.050	0.044	17.555	0.007	0.007	0.000	0.000	0.000	0.000
112	A	161	VAL	0	0.006	-0.004	19.089	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	162	VAL	0	-0.001	0.005	21.994	0.003	0.003	0.000	0.000	0.000	0.000
114	A	163	VAL	0	0.005	0.000	24.773	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	164	LEU	0	-0.019	-0.010	27.083	0.000	0.000	0.000	0.000	0.000	0.000
116	A	165	THR	0	0.037	0.037	30.748	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	166	ASN	0	-0.038	-0.026	33.049	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	167	THR	0	-0.020	-0.011	34.993	0.003	0.003	0.000	0.000	0.000	0.000
119	A	168	PRO	0	0.057	0.048	37.027	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	169	LEU	0	0.051	0.024	37.363	0.004	0.004	0.000	0.000	0.000	0.000
121	A	170	GLU	-1	-0.883	-0.946	38.060	0.067	0.067	0.000	0.000	0.000	0.000
122	A	171	ASP	-1	-0.849	-0.918	37.344	0.087	0.087	0.000	0.000	0.000	0.000
123	A	172	GLN	0	-0.053	-0.050	34.089	0.007	0.007	0.000	0.000	0.000	0.000
124	A	173	LEU	0	-0.021	-0.008	33.789	0.004	0.004	0.000	0.000	0.000	0.000
125	A	174	ARG	1	0.912	0.948	34.968	-0.094	-0.094	0.000	0.000	0.000	0.000
126	A	175	VAL	0	-0.023	-0.015	30.820	0.005	0.005	0.000	0.000	0.000	0.000
127	A	176	GLY	0	0.023	-0.002	30.287	0.010	0.010	0.000	0.000	0.000	0.000
128	A	177	GLU	-1	-0.981	-0.987	30.235	0.082	0.082	0.000	0.000	0.000	0.000
129	A	178	PHE	0	0.015	0.008	29.416	0.005	0.005	0.000	0.000	0.000	0.000
130	A	179	CYS	0	-0.068	-0.030	26.642	0.011	0.011	0.000	0.000	0.000	0.000
131	A	180	HIS	1	0.821	0.903	26.170	-0.074	-0.074	0.000	0.000	0.000	0.000
132	A	181	ASN	0	-0.013	0.000	26.594	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	182	ARG	1	0.823	0.926	26.579	-0.166	-0.166	0.000	0.000	0.000	0.000
134	A	183	GLY	0	0.005	0.011	22.781	0.022	0.022	0.000	0.000	0.000	0.000
135	A	184	ILE	0	-0.067	-0.018	21.689	0.024	0.024	0.000	0.000	0.000	0.000
136	A	185	LYS	1	0.866	0.957	15.722	-0.317	-0.317	0.000	0.000	0.000	0.000
137	A	186	LEU	0	0.037	0.011	22.323	0.013	0.013	0.000	0.000	0.000	0.000
138	A	187	VAL	0	-0.014	-0.008	22.829	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	188	VAL	0	-0.012	0.003	25.793	0.007	0.007	0.000	0.000	0.000	0.000
140	A	189	ALA	0	0.002	0.000	28.790	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	190	ASP	-1	-0.829	-0.927	30.745	0.068	0.068	0.000	0.000	0.000	0.000
142	A	191	THR	0	-0.009	-0.003	34.300	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	192	ARG	1	0.843	0.919	36.571	-0.053	-0.053	0.000	0.000	0.000	0.000
144	A	193	GLY	0	0.055	0.029	40.220	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	194	LEU	0	-0.053	-0.034	39.779	0.002	0.002	0.000	0.000	0.000	0.000
146	A	195	PHE	0	0.010	0.011	38.226	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	196	GLY	0	0.011	0.012	34.408	0.006	0.006	0.000	0.000	0.000	0.000
148	A	197	GLN	0	-0.054	-0.030	32.874	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	198	LEU	0	0.002	-0.010	26.425	0.010	0.010	0.000	0.000	0.000	0.000
150	A	199	PHE	0	0.057	-0.007	28.521	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	200	CYS	0	-0.094	-0.030	22.833	0.019	0.019	0.000	0.000	0.000	0.000
152	A	201	ASP	-1	-0.735	-0.859	25.070	0.083	0.083	0.000	0.000	0.000	0.000
153	A	202	PHE	0	-0.076	-0.061	18.179	0.027	0.027	0.000	0.000	0.000	0.000
154	A	203	GLY	0	0.098	0.044	20.524	0.013	0.013	0.000	0.000	0.000	0.000
155	A	204	GLU	-1	-0.944	-0.972	22.061	0.034	0.034	0.000	0.000	0.000	0.000
156	A	205	GLU	-1	-0.907	-0.939	18.763	0.028	0.028	0.000	0.000	0.000	0.000
157	A	206	MET	0	-0.010	0.010	14.789	0.053	0.053	0.000	0.000	0.000	0.000
158	A	207	ILE	0	-0.058	-0.016	12.538	-0.015	-0.015	0.000	0.000	0.000	0.000
159	A	208	LEU	0	0.010	-0.016	13.878	0.010	0.010	0.000	0.000	0.000	0.000
160	A	209	THR	0	0.026	0.021	11.103	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	210	ASP	-1	-0.960	-0.991	14.368	-0.225	-0.225	0.000	0.000	0.000	0.000
162	A	211	SER	0	0.079	0.033	17.474	-0.032	-0.032	0.000	0.000	0.000	0.000
163	A	212	ASN	0	-0.069	-0.049	19.777	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	213	GLY	0	0.029	0.030	22.055	0.023	0.023	0.000	0.000	0.000	0.000
165	A	214	GLU	-1	-0.920	-0.966	22.960	-0.202	-0.202	0.000	0.000	0.000	0.000
166	A	215	GLN	0	0.044	0.076	22.584	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	216	PRO	0	-0.039	-0.093	21.239	-0.054	-0.054	0.000	0.000	0.000	0.000
168	A	217	LEU	0	-0.118	-0.001	20.740	0.031	0.031	0.000	0.000	0.000	0.000
169	A	218	SER	0	-0.043	-0.030	21.261	-0.041	-0.041	0.000	0.000	0.000	0.000
170	A	219	ALA	0	-0.023	-0.005	21.640	0.021	0.021	0.000	0.000	0.000	0.000
171	A	220	MET	0	0.016	-0.004	23.443	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	221	VAL	0	-0.022	-0.003	19.687	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	222	SER	0	-0.035	-0.003	22.376	0.036	0.036	0.000	0.000	0.000	0.000
174	A	223	MET	0	-0.100	-0.045	19.442	0.020	0.020	0.000	0.000	0.000	0.000
175	A	224	VAL	0	0.026	0.016	15.173	-0.034	-0.034	0.000	0.000	0.000	0.000
176	A	225	THR	0	0.007	0.010	15.308	0.010	0.010	0.000	0.000	0.000	0.000
177	A	226	LYS	1	0.848	0.934	14.886	0.331	0.331	0.000	0.000	0.000	0.000
178	A	227	ASP	-1	-0.890	-0.946	13.322	-0.462	-0.462	0.000	0.000	0.000	0.000
179	A	228	ASN	0	-0.032	0.003	6.579	-0.079	-0.079	0.000	0.000	0.000	0.000
180	A	229	PRO	0	0.023	0.003	7.810	0.104	0.104	0.000	0.000	0.000	0.000
181	A	230	GLY	0	0.057	0.034	9.287	0.181	0.181	0.000	0.000	0.000	0.000
182	A	231	VAL	0	-0.027	-0.038	12.092	-0.084	-0.084	0.000	0.000	0.000	0.000
183	A	232	VAL	0	0.014	0.008	14.660	0.079	0.079	0.000	0.000	0.000	0.000
184	A	233	THR	0	-0.055	-0.036	17.165	0.040	0.040	0.000	0.000	0.000	0.000
185	A	234	CYS	0	-0.043	-0.030	20.790	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	235	LEU	0	0.014	0.012	23.873	0.017	0.017	0.000	0.000	0.000	0.000
187	A	236	ASP	-1	-0.941	-0.966	26.227	-0.228	-0.228	0.000	0.000	0.000	0.000
188	A	237	GLU	-1	-0.887	-0.987	26.465	-0.287	-0.287	0.000	0.000	0.000	0.000
189	A	238	ALA	0	0.021	0.023	25.177	0.013	0.013	0.000	0.000	0.000	0.000
190	A	239	ARG	1	0.890	0.959	21.354	0.249	0.249	0.000	0.000	0.000	0.000
191	A	240	HIS	0	0.013	0.009	20.031	-0.024	-0.024	0.000	0.000	0.000	0.000
192	A	241	GLY	0	-0.019	-0.013	20.001	0.011	0.011	0.000	0.000	0.000	0.000
193	A	242	PHE	0	0.025	0.005	15.458	-0.011	-0.011	0.000	0.000	0.000	0.000
194	A	243	GLU	-1	-0.947	-0.963	14.735	-0.398	-0.398	0.000	0.000	0.000	0.000
195	A	244	SER	0	-0.042	-0.038	10.097	-0.074	-0.074	0.000	0.000	0.000	0.000
196	A	245	GLY	0	0.009	0.012	8.581	0.134	0.134	0.000	0.000	0.000	0.000
197	A	246	ASP	-1	-0.780	-0.889	9.647	-0.614	-0.614	0.000	0.000	0.000	0.000
198	A	247	PHE	0	-0.047	-0.032	6.518	-0.209	-0.209	0.000	0.000	0.000	0.000
199	A	248	VAL	0	0.015	0.014	11.618	0.195	0.195	0.000	0.000	0.000	0.000
200	A	249	SER	0	-0.003	-0.009	13.591	-0.094	-0.094	0.000	0.000	0.000	0.000
201	A	250	PHE	0	0.032	0.003	13.148	0.047	0.047	0.000	0.000	0.000	0.000
202	A	251	SER	0	-0.007	-0.004	17.952	0.032	0.032	0.000	0.000	0.000	0.000
203	A	252	GLU	-1	-0.922	-0.963	21.243	-0.268	-0.268	0.000	0.000	0.000	0.000
204	A	253	VAL	0	-0.017	-0.019	18.564	0.017	0.017	0.000	0.000	0.000	0.000
205	A	254	GLN	0	-0.045	-0.019	21.458	0.010	0.010	0.000	0.000	0.000	0.000
206	A	255	GLY	0	0.011	0.009	22.336	-0.014	-0.014	0.000	0.000	0.000	0.000
207	A	256	MET	0	0.010	0.017	15.150	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	257	VAL	0	0.017	-0.005	18.195	-0.033	-0.033	0.000	0.000	0.000	0.000
209	A	258	GLU	-1	-0.797	-0.907	14.636	-0.431	-0.431	0.000	0.000	0.000	0.000
210	A	259	LEU	0	0.024	0.000	12.847	-0.051	-0.051	0.000	0.000	0.000	0.000
211	A	260	ASN	0	-0.111	-0.027	15.279	-0.020	-0.020	0.000	0.000	0.000	0.000
212	A	261	GLY	0	0.008	0.012	17.686	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	262	ASN	0	-0.017	0.000	10.903	-0.092	-0.092	0.000	0.000	0.000	0.000
214	A	263	GLN	0	0.015	0.005	10.420	0.000	0.000	0.000	0.000	0.000	0.000
215	A	264	PRO	0	0.006	0.003	11.643	-0.091	-0.091	0.000	0.000	0.000	0.000
216	A	265	MET	0	0.011	0.013	8.472	-0.197	-0.197	0.000	0.000	0.000	0.000
217	A	266	GLU	-1	-0.902	-0.941	4.760	-3.494	-3.401	-0.001	-0.009	-0.082	0.000
218	A	267	ILE	0	0.009	0.021	7.888	-0.025	-0.025	0.000	0.000	0.000	0.000
219	A	268	LYS	1	0.918	0.954	7.480	1.274	1.274	0.000	0.000	0.000	0.000
220	A	269	VAL	0	-0.032	0.009	10.908	0.066	0.066	0.000	0.000	0.000	0.000
221	A	270	LEU	0	-0.046	-0.014	14.187	0.042	0.042	0.000	0.000	0.000	0.000
222	A	271	GLY	0	-0.021	-0.015	16.817	0.065	0.065	0.000	0.000	0.000	0.000
223	A	272	PRO	0	-0.038	-0.022	19.633	-0.029	-0.029	0.000	0.000	0.000	0.000
224	A	273	TYR	0	0.031	0.004	22.191	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	274	THR	0	0.006	0.010	17.924	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	275	PHE	0	0.052	0.019	13.680	0.020	0.020	0.000	0.000	0.000	0.000
227	A	276	SER	0	-0.052	-0.053	10.603	-0.022	-0.022	0.000	0.000	0.000	0.000
228	A	277	ILE	0	-0.026	-0.004	10.426	-0.121	-0.121	0.000	0.000	0.000	0.000
229	A	278	CYS	0	0.032	0.002	6.204	-0.060	-0.060	0.000	0.000	0.000	0.000
230	A	279	ASP	-1	-0.921	-0.966	5.710	-1.451	-1.451	0.000	0.000	0.000	0.000
231	A	280	THR	0	0.037	0.004	7.915	0.063	0.063	0.000	0.000	0.000	0.000
232	A	281	SER	0	0.019	0.002	10.908	0.114	0.114	0.000	0.000	0.000	0.000
233	A	282	ASN	0	-0.069	-0.036	11.848	0.101	0.101	0.000	0.000	0.000	0.000
234	A	283	PHE	0	0.004	0.021	10.813	0.021	0.021	0.000	0.000	0.000	0.000
235	A	284	SER	0	-0.048	-0.026	15.120	0.062	0.062	0.000	0.000	0.000	0.000
236	A	285	ASP	-1	-0.969	-0.995	18.181	-0.312	-0.312	0.000	0.000	0.000	0.000
237	A	286	TYR	0	0.017	-0.006	19.366	0.011	0.011	0.000	0.000	0.000	0.000
238	A	287	ILE	0	-0.022	-0.028	21.145	0.034	0.034	0.000	0.000	0.000	0.000
239	A	288	ARG	1	0.945	0.961	23.709	0.207	0.207	0.000	0.000	0.000	0.000
240	A	289	GLY	0	0.008	0.054	24.627	-0.012	-0.012	0.000	0.000	0.000	0.000
241	A	290	GLY	0	0.102	0.041	22.284	-0.021	-0.021	0.000	0.000	0.000	0.000
242	A	291	ILE	0	0.022	0.025	22.621	0.005	0.005	0.000	0.000	0.000	0.000
243	A	292	VAL	0	-0.033	-0.014	17.231	-0.035	-0.035	0.000	0.000	0.000	0.000
244	A	293	SER	0	0.012	-0.007	18.703	0.053	0.053	0.000	0.000	0.000	0.000
245	A	294	GLN	0	0.022	-0.005	16.718	-0.045	-0.045	0.000	0.000	0.000	0.000
246	A	295	VAL	0	-0.070	-0.033	14.794	0.057	0.057	0.000	0.000	0.000	0.000
247	A	296	LYS	1	0.856	0.906	13.587	0.467	0.467	0.000	0.000	0.000	0.000
248	A	297	VAL	0	0.082	0.073	14.376	-0.092	-0.092	0.000	0.000	0.000	0.000
249	A	298	PRO	0	0.016	0.008	12.572	0.068	0.068	0.000	0.000	0.000	0.000
250	A	299	LYS	1	0.955	0.977	14.699	0.202	0.202	0.000	0.000	0.000	0.000
251	A	300	LYS	1	0.935	0.975	17.414	0.086	0.086	0.000	0.000	0.000	0.000
252	A	301	ILE	0	-0.036	-0.011	18.855	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	302	SER	0	0.015	-0.030	21.139	0.020	0.020	0.000	0.000	0.000	0.000
254	A	303	PHE	0	-0.069	-0.011	20.876	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	304	LYS	1	0.934	0.971	25.308	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	305	SER	0	0.072	0.037	28.285	0.006	0.006	0.000	0.000	0.000	0.000
257	A	306	LEU	0	0.040	0.005	29.978	-0.008	-0.008	0.000	0.000	0.000	0.000
258	A	307	VAL	0	0.004	-0.004	31.783	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	308	ALA	0	0.024	0.021	32.525	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	309	SER	0	0.015	-0.006	30.174	-0.010	-0.010	0.000	0.000	0.000	0.000
261	A	310	LEU	0	-0.076	-0.020	32.888	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	311	ALA	0	0.004	0.008	35.783	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	312	GLU	-1	-0.968	-0.984	34.806	0.000	0.000	0.000	0.000	0.000	0.000
264	A	313	PRO	0	-0.056	-0.005	33.022	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	314	ASP	-1	-0.875	-0.946	29.370	-0.020	-0.020	0.000	0.000	0.000	0.000
266	A	315	PHE	0	-0.049	-0.059	30.712	0.007	0.007	0.000	0.000	0.000	0.000
267	A	316	VAL	0	-0.093	-0.131	26.385	-0.011	-0.011	0.000	0.000	0.000	0.000
268	A	317	VAL	0	0.147	0.145	26.910	0.007	0.007	0.000	0.000	0.000	0.000
269	A	318	THR	0	-0.078	-0.017	25.450	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	319	ASP	-1	-0.798	-0.890	27.768	-0.060	-0.060	0.000	0.000	0.000	0.000
271	A	320	PHE	0	-0.017	-0.018	27.933	0.010	0.010	0.000	0.000	0.000	0.000
272	A	321	ALA	0	-0.061	-0.035	27.980	0.010	0.010	0.000	0.000	0.000	0.000
273	A	322	LYS	1	0.927	0.952	30.091	0.015	0.015	0.000	0.000	0.000	0.000
274	A	323	PHE	0	-0.001	0.017	33.159	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	324	SER	0	0.037	0.015	36.320	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	325	ARG	1	0.914	0.968	38.397	0.007	0.007	0.000	0.000	0.000	0.000
277	A	326	PRO	0	0.074	0.037	35.177	0.004	0.004	0.000	0.000	0.000	0.000
278	A	327	ALA	0	0.017	0.008	37.350	0.004	0.004	0.000	0.000	0.000	0.000
279	A	328	GLN	0	0.066	0.033	39.179	0.004	0.004	0.000	0.000	0.000	0.000
280	A	329	LEU	0	0.052	0.051	37.737	0.003	0.003	0.000	0.000	0.000	0.000
281	A	330	HIS	0	-0.020	0.022	35.515	0.004	0.004	0.000	0.000	0.000	0.000
282	A	331	ILE	0	-0.009	-0.007	38.694	0.004	0.004	0.000	0.000	0.000	0.000
283	A	332	GLY	0	0.032	-0.009	42.305	0.002	0.002	0.000	0.000	0.000	0.000
284	A	333	PHE	0	-0.029	-0.033	37.567	0.002	0.002	0.000	0.000	0.000	0.000
285	A	334	GLN	0	-0.002	0.013	40.776	0.003	0.003	0.000	0.000	0.000	0.000
286	A	335	ALA	0	-0.002	-0.005	41.858	0.002	0.002	0.000	0.000	0.000	0.000
287	A	336	LEU	0	0.000	0.005	42.508	0.001	0.001	0.000	0.000	0.000	0.000
288	A	337	HIS	0	0.069	0.021	37.878	0.002	0.002	0.000	0.000	0.000	0.000
289	A	338	GLN	0	-0.018	0.002	43.364	0.001	0.001	0.000	0.000	0.000	0.000
290	A	339	PHE	0	-0.006	-0.009	46.489	0.000	0.000	0.000	0.000	0.000	0.000
291	A	340	CYS	0	-0.076	-0.036	44.844	0.001	0.001	0.000	0.000	0.000	0.000
292	A	341	ALA	0	-0.021	0.000	45.553	0.002	0.002	0.000	0.000	0.000	0.000
293	A	342	GLN	0	-0.035	0.003	47.302	0.000	0.000	0.000	0.000	0.000	0.000
294	A	343	HIS	0	-0.081	-0.071	50.601	0.001	0.001	0.000	0.000	0.000	0.000
295	A	344	GLY	0	-0.015	0.006	48.945	0.000	0.000	0.000	0.000	0.000	0.000
296	A	345	ARG	1	0.781	0.880	48.346	-0.033	-0.033	0.000	0.000	0.000	0.000
297	A	346	PRO	0	0.056	0.003	45.333	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	347	PRO	0	-0.021	-0.004	47.194	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	348	ARG	1	0.818	0.924	49.456	-0.029	-0.029	0.000	0.000	0.000	0.000
300	A	349	PRO	0	0.062	0.027	49.666	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	350	ARG	1	0.865	0.923	52.279	-0.021	-0.021	0.000	0.000	0.000	0.000
302	A	351	ASN	0	0.013	-0.005	54.842	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	352	ASP	-1	-0.909	-0.946	55.328	0.018	0.018	0.000	0.000	0.000	0.000
304	A	353	GLU	-1	-0.848	-0.916	57.074	0.018	0.018	0.000	0.000	0.000	0.000
305	A	354	ASP	-1	-0.752	-0.863	52.521	0.030	0.030	0.000	0.000	0.000	0.000
306	A	355	ALA	0	0.000	-0.016	51.867	0.001	0.001	0.000	0.000	0.000	0.000
307	A	356	ALA	0	0.015	0.019	52.777	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	357	GLU	-1	-0.890	-0.930	52.998	0.028	0.028	0.000	0.000	0.000	0.000
309	A	358	LEU	0	-0.003	-0.010	46.345	0.000	0.000	0.000	0.000	0.000	0.000
310	A	359	VAL	0	0.014	0.013	49.798	0.000	0.000	0.000	0.000	0.000	0.000
311	A	360	ALA	0	-0.004	0.009	51.620	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	361	LEU	0	-0.037	-0.026	48.814	0.000	0.000	0.000	0.000	0.000	0.000
313	A	362	ALA	0	0.013	-0.003	47.217	0.000	0.000	0.000	0.000	0.000	0.000
314	A	363	GLN	0	-0.002	0.002	48.033	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	364	ALA	0	-0.019	-0.001	50.449	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	365	VAL	0	-0.061	-0.031	43.903	0.000	0.000	0.000	0.000	0.000	0.000
317	A	366	ASN	0	0.005	-0.012	45.989	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	367	ALA	0	-0.022	-0.012	47.098	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	368	ARG	1	0.891	0.942	46.748	-0.024	-0.024	0.000	0.000	0.000	0.000
320	A	369	ALA	0	-0.018	0.013	42.969	0.001	0.001	0.000	0.000	0.000	0.000
321	A	370	LEU	0	0.055	0.023	39.940	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	371	PRO	0	0.009	-0.016	43.203	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	372	ALA	0	-0.018	0.014	38.596	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	373	VAL	0	0.005	0.003	38.587	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	374	GLN	0	-0.060	-0.025	40.812	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	375	GLN	0	-0.060	-0.027	42.545	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	376	ASN	0	-0.012	-0.012	46.234	0.002	0.002	0.000	0.000	0.000	0.000
328	A	377	ASN	0	0.027	0.010	48.993	0.001	0.001	0.000	0.000	0.000	0.000
329	A	378	LEU	0	-0.043	-0.001	47.234	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	379	ASP	-1	-0.844	-0.933	46.506	0.002	0.002	0.000	0.000	0.000	0.000
331	A	380	GLU	-1	-0.876	-0.969	48.207	0.010	0.010	0.000	0.000	0.000	0.000
332	A	381	ASP	-1	-0.881	-0.932	50.089	0.006	0.006	0.000	0.000	0.000	0.000
333	A	382	LEU	0	-0.033	-0.018	42.428	0.002	0.002	0.000	0.000	0.000	0.000
334	A	383	ILE	0	-0.001	-0.001	45.421	0.003	0.003	0.000	0.000	0.000	0.000
335	A	384	ARG	1	0.900	0.946	47.447	-0.007	-0.007	0.000	0.000	0.000	0.000
336	A	385	LYS	1	0.851	0.945	43.972	-0.010	-0.010	0.000	0.000	0.000	0.000
337	A	386	LEU	0	-0.003	-0.002	42.276	0.002	0.002	0.000	0.000	0.000	0.000
338	A	387	ALA	0	0.020	0.008	45.513	0.003	0.003	0.000	0.000	0.000	0.000
339	A	388	TYR	0	-0.033	-0.020	48.322	0.003	0.003	0.000	0.000	0.000	0.000
340	A	389	VAL	0	-0.035	-0.027	43.808	0.001	0.001	0.000	0.000	0.000	0.000
341	A	390	ALA	0	0.058	0.035	44.025	0.002	0.002	0.000	0.000	0.000	0.000
342	A	391	ALA	0	-0.066	-0.028	44.151	0.003	0.003	0.000	0.000	0.000	0.000
343	A	392	GLY	0	-0.043	-0.011	44.142	0.002	0.002	0.000	0.000	0.000	0.000
344	A	393	ASP	-1	-0.836	-0.935	39.530	0.071	0.071	0.000	0.000	0.000	0.000
345	A	394	LEU	0	-0.020	-0.018	39.688	0.000	0.000	0.000	0.000	0.000	0.000
346	A	395	ALA	0	0.078	0.034	37.190	0.000	0.000	0.000	0.000	0.000	0.000
347	A	396	PRO	0	0.002	-0.003	35.533	0.004	0.004	0.000	0.000	0.000	0.000
348	A	397	ILE	0	0.023	0.019	34.469	0.000	0.000	0.000	0.000	0.000	0.000
349	A	398	ASN	0	-0.024	-0.026	33.490	0.000	0.000	0.000	0.000	0.000	0.000
350	A	399	ALA	0	0.020	0.022	31.363	0.007	0.007	0.000	0.000	0.000	0.000
351	A	400	PHE	0	-0.022	-0.008	29.747	0.006	0.006	0.000	0.000	0.000	0.000
352	A	401	ILE	0	0.022	0.009	28.907	0.002	0.002	0.000	0.000	0.000	0.000
353	A	402	GLY	0	0.021	-0.002	28.159	0.007	0.007	0.000	0.000	0.000	0.000
354	A	403	GLY	0	-0.013	-0.002	25.732	0.017	0.017	0.000	0.000	0.000	0.000
355	A	404	LEU	0	0.005	0.000	24.093	0.010	0.010	0.000	0.000	0.000	0.000
356	A	405	ALA	0	0.033	0.013	23.614	0.006	0.006	0.000	0.000	0.000	0.000
357	A	406	ALA	0	-0.001	0.007	22.402	0.018	0.018	0.000	0.000	0.000	0.000
358	A	407	GLN	0	0.000	-0.007	19.368	0.028	0.028	0.000	0.000	0.000	0.000
359	A	408	GLU	-1	-0.783	-0.891	18.743	0.078	0.078	0.000	0.000	0.000	0.000
360	A	409	VAL	0	0.005	-0.003	19.289	0.021	0.021	0.000	0.000	0.000	0.000
361	A	410	MET	0	-0.031	-0.003	15.871	0.059	0.059	0.000	0.000	0.000	0.000
362	A	411	LYS	1	0.827	0.920	14.842	0.023	0.023	0.000	0.000	0.000	0.000
363	A	412	ALA	0	-0.044	-0.020	14.872	0.022	0.022	0.000	0.000	0.000	0.000
364	A	413	CYS	0	-0.056	-0.021	14.997	0.038	0.038	0.000	0.000	0.000	0.000
365	A	414	SER	0	-0.044	-0.023	10.015	0.205	0.205	0.000	0.000	0.000	0.000
366	A	415	GLY	0	0.060	0.017	8.829	-0.098	-0.098	0.000	0.000	0.000	0.000
367	A	416	LYS	1	0.869	0.945	9.905	-0.332	-0.332	0.000	0.000	0.000	0.000
368	A	417	PHE	0	0.084	0.039	9.584	-0.102	-0.102	0.000	0.000	0.000	0.000
369	A	418	MET	0	-0.002	-0.012	14.122	0.048	0.048	0.000	0.000	0.000	0.000
370	A	419	PRO	0	-0.010	0.004	17.696	0.008	0.008	0.000	0.000	0.000	0.000
371	A	420	ILE	0	0.036	0.017	20.089	-0.023	-0.023	0.000	0.000	0.000	0.000
372	A	421	MET	0	0.022	0.012	23.766	0.010	0.010	0.000	0.000	0.000	0.000
373	A	422	GLN	0	-0.081	-0.017	25.526	-0.010	-0.010	0.000	0.000	0.000	0.000
374	A	423	TRP	0	0.021	0.022	27.510	0.013	0.013	0.000	0.000	0.000	0.000
375	A	424	LEU	0	-0.001	-0.001	27.541	-0.010	-0.010	0.000	0.000	0.000	0.000
376	A	425	TYR	0	-0.034	-0.047	30.493	0.009	0.009	0.000	0.000	0.000	0.000
377	A	426	PHE	0	0.022	0.009	32.834	-0.006	-0.006	0.000	0.000	0.000	0.000
378	A	427	ASP	-1	-0.850	-0.947	34.862	0.015	0.015	0.000	0.000	0.000	0.000
379	A	428	ALA	0	0.000	-0.003	37.287	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	429	LEU	0	-0.048	-0.024	38.345	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	430	GLU	-1	-0.963	-0.969	38.318	-0.002	-0.002	0.000	0.000	0.000	0.000

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