FMO DATABASE

FMODB ID: Z2MJN

Calculation Name: 2O3I-A-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2O3I

Chain ID: A

ChEMBL ID:

UniProt ID: Q7NTB2

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	383
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5916028.045631
FMO2-HF: Nuclear repulsion	5775520.519395
FMO2-HF: Total energy	-140507.526236
FMO2-MP2: Total energy	-140915.539809

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:1:ACE )

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

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.
3.316	-4.06	16.989	-5.876	-3.736	-0.01

Interaction energy analysis for fragmet #1(A:1:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.086

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	3	PHE	0	-0.042	-0.013	3.628	1.702	2.261	-0.009	-0.024	-0.525	-0.001
4	A	4	GLU	-1	-0.917	-0.974	4.283	1.157	1.316	0.000	-0.025	-0.134	0.000
5	A	5	LEU	0	-0.026	-0.001	6.775	-0.183	-0.183	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.002	-0.001	10.074	0.096	0.096	0.000	0.000	0.000	0.000
7	A	7	PRO	0	0.073	0.018	13.242	-0.032	-0.032	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.071	-0.026	16.455	-0.025	-0.025	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.787	-0.900	12.872	0.031	0.031	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.004	-0.020	14.143	-0.022	-0.022	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.752	-0.866	16.748	0.007	0.007	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.038	-0.013	17.084	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.018	0.016	13.138	-0.016	-0.016	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.009	0.008	16.867	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	15	GLN	0	0.005	-0.003	19.605	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.021	0.007	19.750	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.024	-0.014	17.883	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	18	CYS	0	-0.067	-0.022	19.773	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	PHE	0	0.012	0.009	23.392	0.000	0.000	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.032	-0.022	19.630	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.097	0.048	22.752	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.015	0.007	24.043	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.027	0.026	27.476	0.004	0.004	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.001	0.005	27.494	0.006	0.006	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.054	0.026	23.653	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.059	-0.030	23.047	0.007	0.007	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.016	-0.004	25.211	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	MET	0	0.028	0.001	24.240	0.004	0.004	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.021	0.001	25.248	0.006	0.006	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.011	0.014	25.554	0.007	0.007	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.010	0.002	21.132	0.010	0.010	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.819	0.880	21.733	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	33	HIS	0	-0.060	-0.019	23.863	0.004	0.004	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.010	0.001	20.754	0.009	0.009	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.012	-0.011	19.423	0.015	0.015	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.023	-0.002	20.354	0.009	0.009	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.066	-0.029	22.579	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.041	-0.010	13.121	0.011	0.011	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.992	0.983	18.461	-0.138	-0.138	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.879	0.953	16.672	-0.270	-0.270	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.066	-0.054	18.762	-0.028	-0.028	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.949	-0.961	21.113	0.161	0.161	0.000	0.000	0.000	0.000
43	A	43	TYR	0	-0.011	-0.013	19.747	0.019	0.019	0.000	0.000	0.000	0.000
44	A	44	TYR	0	0.059	0.016	16.332	0.014	0.014	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.032	0.032	15.293	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.055	-0.051	11.422	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.827	-0.927	14.124	0.204	0.204	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.883	0.953	9.274	-0.418	-0.418	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.002	0.006	7.987	0.103	0.103	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.981	0.998	2.677	-3.956	-3.725	0.699	-0.437	-0.494	0.000
51	A	51	VAL	0	0.033	0.015	3.891	-0.156	0.012	0.002	-0.079	-0.091	0.000
52	A	52	VAL	0	-0.049	0.028	2.007	5.687	-3.346	16.276	-5.123	-2.119	-0.009
53	A	53	ASP	-1	-0.810	-0.923	3.898	-1.349	-1.155	0.019	-0.035	-0.178	0.000
54	A	54	VAL	0	0.022	-0.008	7.094	0.120	0.120	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.932	-0.966	9.626	-0.424	-0.424	0.000	0.000	0.000	0.000
56	A	56	GLH	0	-0.057	-0.028	4.115	0.012	0.315	0.002	-0.144	-0.161	0.000
57	A	57	ALA	0	-0.050	-0.012	6.005	0.339	0.339	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.038	-0.032	7.460	0.044	0.044	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.944	-0.962	7.108	0.326	0.326	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.040	-0.037	9.747	0.064	0.064	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.767	-0.878	11.801	0.061	0.061	0.000	0.000	0.000	0.000
62	A	62	CYS	0	-0.061	-0.022	12.041	0.082	0.082	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.007	-0.001	13.590	-0.031	-0.031	0.000	0.000	0.000	0.000
64	A	64	MET	0	0.000	0.035	15.035	0.022	0.022	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.009	-0.013	15.364	0.008	0.008	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.006	-0.021	17.798	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	67	TYR	0	0.021	0.016	20.225	0.010	0.010	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.023	-0.006	23.491	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.036	0.002	26.677	0.004	0.004	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.011	-0.007	30.258	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	71	PRO	0	0.055	0.009	29.930	0.004	0.004	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.910	-0.943	30.991	0.025	0.025	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.010	0.002	31.990	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.029	0.010	25.966	0.005	0.005	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.024	-0.025	27.839	0.006	0.006	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.048	-0.026	29.816	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.035	0.007	24.911	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	GLN	0	0.002	0.009	26.111	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	79	TRP	0	0.015	-0.015	22.150	0.011	0.011	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.016	0.017	18.889	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	81	ASN	0	0.009	0.007	21.386	0.023	0.023	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.057	0.049	23.485	0.005	0.005	0.000	0.000	0.000	0.000
83	A	83	PRO	0	-0.014	-0.028	19.596	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.024	0.001	18.185	0.017	0.017	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.920	-0.962	19.839	0.140	0.140	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.013	-0.008	21.655	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.011	-0.010	16.854	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.003	-0.005	18.846	0.017	0.017	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.001	0.022	20.488	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.012	-0.002	19.245	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.905	0.957	13.945	-0.359	-0.359	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.017	-0.004	19.117	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.845	0.906	22.522	-0.084	-0.084	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.049	0.028	16.918	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.802	-0.868	18.874	0.207	0.207	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.135	-0.074	21.439	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	97	GLN	0	-0.055	-0.035	22.857	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.023	0.001	22.417	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.796	0.880	16.242	-0.083	-0.083	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.847	0.896	14.032	-0.227	-0.227	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.019	0.015	13.537	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.016	-0.020	9.145	0.037	0.037	0.000	0.000	0.000	0.000
103	A	103	TYR	0	-0.013	0.003	5.434	0.089	0.089	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.014	0.016	10.097	-0.084	-0.084	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.027	-0.002	10.745	0.010	0.010	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.047	0.033	13.008	0.006	0.006	0.000	0.000	0.000	0.000
107	A	107	PRO	0	0.007	-0.009	15.606	-0.022	-0.022	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.791	-0.912	18.843	-0.024	-0.024	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.071	-0.037	17.994	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.059	0.010	19.029	0.002	0.002	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.058	-0.016	19.401	0.005	0.005	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.014	0.005	19.796	0.012	0.012	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.021	0.022	18.314	0.018	0.018	0.000	0.000	0.000	0.000
114	A	114	PHE	0	0.053	0.012	13.202	0.024	0.024	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.015	0.030	14.008	0.042	0.042	0.000	0.000	0.000	0.000
116	A	116	VAL	0	0.040	0.012	15.634	0.037	0.037	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.028	0.014	12.709	0.032	0.032	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.028	-0.028	11.163	0.073	0.073	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.030	-0.008	12.212	0.069	0.069	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.019	0.006	14.664	0.025	0.025	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.002	0.003	9.356	0.016	0.016	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.000	0.003	11.450	0.077	0.077	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.866	0.948	12.264	-0.216	-0.216	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.054	-0.022	14.122	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.013	-0.002	11.240	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.102	-0.042	9.546	0.079	0.079	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.031	-0.017	4.773	0.196	0.239	0.000	-0.009	-0.034	0.000
128	A	128	VAL	0	0.009	0.009	6.563	-0.258	-0.258	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.021	-0.005	6.470	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.779	-0.857	7.722	-0.457	-0.457	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.031	-0.034	9.293	-0.066	-0.066	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.727	-0.829	12.804	-0.047	-0.047	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.029	0.023	15.916	-0.018	-0.018	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.009	0.003	19.347	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	GLY	0	-0.052	-0.015	19.031	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.808	0.882	20.038	0.046	0.046	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.044	0.038	22.182	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.073	-0.052	24.277	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	139	PRO	0	0.017	0.025	26.837	0.005	0.005	0.000	0.000	0.000	0.000
140	A	140	SER	0	0.006	-0.008	29.010	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.009	-0.017	24.806	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	142	PRO	0	-0.021	-0.010	26.203	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	MET	0	-0.068	-0.005	27.392	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.011	0.009	21.521	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.006	-0.050	19.612	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	TYR	0	-0.053	-0.018	16.562	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.008	0.010	21.754	0.004	0.004	0.000	0.000	0.000	0.000
148	A	148	ALA	0	-0.019	0.004	25.081	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	ALA	0	-0.049	-0.023	22.326	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	GLY	0	-0.019	-0.001	24.201	0.002	0.002	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.045	-0.007	20.390	0.005	0.005	0.000	0.000	0.000	0.000
152	A	152	PRO	0	-0.002	-0.016	23.542	0.003	0.003	0.000	0.000	0.000	0.000
153	A	153	PRO	0	0.026	0.010	24.201	0.006	0.006	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.056	-0.003	25.498	0.006	0.006	0.000	0.000	0.000	0.000
155	A	155	PRO	0	-0.002	-0.040	25.275	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.012	0.020	24.803	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	PHE	0	-0.035	-0.032	22.842	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.033	0.010	24.841	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	ALA	0	-0.005	0.000	25.110	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.035	0.005	27.172	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.776	-0.911	26.328	0.100	0.100	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.043	-0.021	28.592	0.005	0.005	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.084	0.030	28.939	0.004	0.004	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.080	-0.006	30.001	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	CYS	0	0.036	0.014	26.983	0.003	0.003	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.014	-0.006	29.198	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.807	-0.882	28.127	0.066	0.066	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.025	-0.010	29.194	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.067	0.018	29.548	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.009	-0.004	31.322	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.884	0.939	32.361	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	172	MET	0	0.008	0.017	34.774	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	PRO	0	0.021	0.022	36.727	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	PRO	0	-0.011	-0.030	39.312	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	PRO	0	-0.009	-0.014	38.371	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.805	-0.893	41.064	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	177	GLY	0	-0.040	-0.021	43.317	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	GLN	0	-0.084	-0.028	44.582	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.864	0.895	38.942	0.007	0.007	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.893	0.956	34.123	0.008	0.008	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.806	-0.862	36.135	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.746	-0.902	30.747	-0.012	-0.012	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.054	-0.039	29.803	0.003	0.003	0.000	0.000	0.000	0.000
184	A	184	SER	0	0.028	0.014	28.183	0.005	0.005	0.000	0.000	0.000	0.000
185	A	185	THR	0	0.055	0.024	29.773	0.003	0.003	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.009	-0.007	32.591	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	VAL	0	0.014	0.002	28.326	0.003	0.003	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.797	-0.917	29.348	0.008	0.008	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.031	-0.022	31.054	0.004	0.004	0.000	0.000	0.000	0.000
190	A	190	MET	0	-0.055	-0.022	33.703	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.019	-0.010	27.702	0.003	0.003	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.966	0.972	28.626	-0.012	-0.012	0.000	0.000	0.000	0.000
193	A	193	PRO	0	0.023	0.012	32.975	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	ILE	0	0.003	0.044	33.136	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.012	0.000	29.080	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.115	-0.074	33.394	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	ASN	0	0.005	0.006	36.408	0.002	0.002	0.000	0.000	0.000	0.000
198	A	198	PRO	0	0.015	-0.021	36.759	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	GLN	0	-0.042	-0.012	35.678	0.004	0.004	0.000	0.000	0.000	0.000
200	A	200	PHE	0	-0.044	-0.003	29.293	0.004	0.004	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.016	0.021	32.918	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	GLN	0	-0.011	-0.022	34.192	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	PHE	0	-0.030	-0.014	27.421	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.083	0.038	27.759	0.002	0.002	0.000	0.000	0.000	0.000
205	A	205	GLY	0	-0.047	-0.010	23.721	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.002	-0.009	22.643	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.000	0.006	20.180	0.010	0.010	0.000	0.000	0.000	0.000
208	A	208	MET	0	-0.009	0.001	20.521	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	209	TRP	0	0.009	-0.003	19.901	0.006	0.006	0.000	0.000	0.000	0.000
210	A	210	MET	0	-0.023	0.001	18.458	0.006	0.006	0.000	0.000	0.000	0.000
211	A	211	MET	0	-0.034	0.013	15.829	-0.017	-0.017	0.000	0.000	0.000	0.000
212	A	212	SER	0	0.011	0.014	15.790	0.018	0.018	0.000	0.000	0.000	0.000
213	A	213	PRO	0	0.036	-0.010	12.345	-0.020	-0.020	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.039	-0.007	13.991	-0.037	-0.037	0.000	0.000	0.000	0.000
215	A	215	GLN	0	-0.003	-0.010	17.235	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	216	LEU	0	0.054	0.022	11.080	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.034	0.016	15.229	-0.019	-0.019	0.000	0.000	0.000	0.000
218	A	218	GLY	0	0.005	-0.005	16.019	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.031	0.014	17.588	0.007	0.007	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.009	0.005	13.092	0.014	0.014	0.000	0.000	0.000	0.000
221	A	221	PRO	0	-0.007	-0.001	16.034	-0.045	-0.045	0.000	0.000	0.000	0.000
222	A	222	VAL	0	-0.012	0.000	17.842	-0.023	-0.023	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.863	0.921	12.842	0.337	0.337	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.050	0.035	11.768	0.015	0.015	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.073	-0.060	12.810	0.024	0.024	0.000	0.000	0.000	0.000
226	A	226	LEU	0	0.017	0.025	9.602	0.041	0.041	0.000	0.000	0.000	0.000
227	A	227	SER	0	-0.028	-0.065	10.427	0.068	0.068	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.897	0.963	12.250	0.188	0.188	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.014	0.002	15.454	0.031	0.031	0.000	0.000	0.000	0.000
230	A	230	LEU	0	0.017	0.007	12.030	0.023	0.023	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.824	0.919	15.568	0.219	0.219	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.002	-0.002	17.271	0.016	0.016	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.055	0.019	19.214	0.013	0.013	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.891	0.943	13.370	0.102	0.102	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.004	0.023	20.254	0.008	0.008	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.040	-0.023	23.109	0.008	0.008	0.000	0.000	0.000	0.000
237	A	237	GLN	0	-0.016	-0.009	21.240	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.941	-0.968	22.777	-0.038	-0.038	0.000	0.000	0.000	0.000
239	A	239	GLY	0	-0.082	-0.033	25.747	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.936	0.953	23.261	0.074	0.074	0.000	0.000	0.000	0.000
241	A	241	VAL	0	-0.007	0.012	26.508	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.852	0.904	29.376	0.028	0.028	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.048	0.009	32.500	0.002	0.002	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.070	0.018	32.511	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.947	-0.972	32.676	-0.049	-0.049	0.000	0.000	0.000	0.000
246	A	246	ALA	0	0.023	0.017	31.088	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	247	MET	0	-0.019	-0.013	25.844	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	248	LEU	0	-0.004	-0.003	28.074	-0.009	-0.009	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.902	-0.956	29.324	-0.072	-0.072	0.000	0.000	0.000	0.000
250	A	250	PHE	0	-0.026	-0.017	21.258	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	251	LEU	0	0.013	0.001	23.974	-0.013	-0.013	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.897	0.980	24.733	0.069	0.069	0.000	0.000	0.000	0.000
253	A	253	ARG	1	0.887	0.927	26.095	0.071	0.071	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.891	-0.947	21.759	-0.156	-0.156	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.091	-0.047	18.641	-0.024	-0.024	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.930	-0.939	21.422	-0.164	-0.164	0.000	0.000	0.000	0.000
257	A	257	ILE	0	-0.016	-0.014	21.367	0.003	0.003	0.000	0.000	0.000	0.000
258	A	258	LYS	1	0.935	0.947	25.358	0.101	0.101	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.036	0.031	29.130	0.003	0.003	0.000	0.000	0.000	0.000
260	A	260	LYS	1	0.962	0.976	30.089	0.048	0.048	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.007	-0.005	33.745	0.001	0.001	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.054	-0.021	34.895	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	PHE	0	0.023	-0.015	37.692	0.002	0.002	0.000	0.000	0.000	0.000
264	A	264	GLY	0	0.017	0.035	38.486	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	265	PRO	0	0.015	-0.005	38.371	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.013	-0.041	39.899	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	THR	0	-0.001	0.003	41.158	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.001	0.007	36.928	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	ALA	0	0.003	0.001	41.560	0.002	0.002	0.000	0.000	0.000	0.000
270	A	270	SER	0	-0.001	-0.003	42.863	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	PRO	0	-0.034	-0.014	41.609	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	272	NME	0	0.006	0.009	43.703	0.001	0.001	0.000	0.000	0.000	0.000
273	A	281	ACE	0	-0.012	-0.020	42.380	0.000	0.000	0.000	0.000	0.000	0.000
274	A	282	GLY	0	0.057	0.029	38.960	0.002	0.002	0.000	0.000	0.000	0.000
275	A	283	LYS	1	0.930	0.965	39.167	0.006	0.006	0.000	0.000	0.000	0.000
276	A	284	VAL	0	0.027	0.035	36.836	0.002	0.002	0.000	0.000	0.000	0.000
277	A	285	VAL	0	-0.015	-0.017	39.892	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	286	LEU	0	-0.004	0.008	38.077	0.001	0.001	0.000	0.000	0.000	0.000
279	A	287	GLU	-1	-0.943	-0.978	42.665	-0.012	-0.012	0.000	0.000	0.000	0.000
280	A	288	ASP	-1	-0.969	-1.009	44.711	-0.022	-0.022	0.000	0.000	0.000	0.000
281	A	289	GLY	0	0.001	0.013	46.632	0.000	0.000	0.000	0.000	0.000	0.000
282	A	290	GLU	-1	-0.950	-0.964	50.409	-0.014	-0.014	0.000	0.000	0.000	0.000
283	A	291	ARG	1	0.963	0.967	45.894	0.022	0.022	0.000	0.000	0.000	0.000
284	A	292	ARG	1	0.931	0.986	45.792	0.015	0.015	0.000	0.000	0.000	0.000
285	A	293	CYS	0	0.000	0.012	39.829	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	294	THR	0	-0.063	-0.040	41.727	0.003	0.003	0.000	0.000	0.000	0.000
287	A	295	VAL	0	0.049	0.034	34.983	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	296	LEU	0	-0.030	-0.022	38.089	0.003	0.003	0.000	0.000	0.000	0.000
289	A	297	TYR	0	-0.001	-0.010	33.775	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	298	GLN	0	-0.036	0.007	33.426	0.003	0.003	0.000	0.000	0.000	0.000
291	A	299	ASN	0	-0.004	-0.009	30.021	0.004	0.004	0.000	0.000	0.000	0.000
292	A	300	GLU	-1	-0.809	-0.918	27.541	-0.009	-0.009	0.000	0.000	0.000	0.000
293	A	301	SER	0	-0.031	-0.026	30.342	0.003	0.003	0.000	0.000	0.000	0.000
294	A	302	LEU	0	-0.023	-0.013	31.595	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	303	LEU	0	0.016	0.008	33.944	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	304	ALA	0	0.030	0.022	36.809	0.002	0.002	0.000	0.000	0.000	0.000
297	A	305	TRP	0	0.005	-0.002	38.590	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	306	ASP	-1	-0.810	-0.895	42.379	-0.022	-0.022	0.000	0.000	0.000	0.000
299	A	307	SER	0	-0.060	-0.058	44.785	0.001	0.001	0.000	0.000	0.000	0.000
300	A	308	ALA	0	-0.033	-0.011	48.217	0.001	0.001	0.000	0.000	0.000	0.000
301	A	309	LEU	0	-0.054	-0.021	45.106	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	310	SER	0	0.012	-0.004	47.556	0.001	0.001	0.000	0.000	0.000	0.000
303	A	311	HIS	0	-0.018	0.006	42.772	0.002	0.002	0.000	0.000	0.000	0.000
304	A	312	PRO	0	-0.006	0.007	39.913	0.000	0.000	0.000	0.000	0.000	0.000
305	A	313	LEU	0	-0.051	-0.035	39.122	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	314	ALA	0	0.016	-0.002	34.569	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	315	THR	0	-0.051	-0.030	35.045	0.005	0.005	0.000	0.000	0.000	0.000
308	A	316	ALA	0	0.022	0.033	30.892	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	317	PRO	0	0.030	0.005	28.282	0.002	0.002	0.000	0.000	0.000	0.000
310	A	318	ASP	-1	-0.780	-0.849	28.323	-0.067	-0.067	0.000	0.000	0.000	0.000
311	A	319	ALA	0	-0.016	-0.010	26.437	0.006	0.006	0.000	0.000	0.000	0.000
312	A	320	ILE	0	-0.006	-0.004	28.583	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	321	SER	0	-0.023	-0.040	26.939	0.004	0.004	0.000	0.000	0.000	0.000
314	A	322	TYR	0	-0.046	-0.035	30.188	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	323	PHE	0	-0.035	-0.012	29.022	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	324	VAL	0	-0.025	-0.002	32.224	0.001	0.001	0.000	0.000	0.000	0.000
317	A	325	GLU	-1	-0.828	-0.906	33.644	-0.032	-0.032	0.000	0.000	0.000	0.000
318	A	326	GLY	0	0.018	0.012	35.641	0.003	0.003	0.000	0.000	0.000	0.000
319	A	327	GLU	-1	-0.870	-0.930	34.313	-0.021	-0.021	0.000	0.000	0.000	0.000
320	A	328	GLY	0	0.021	0.008	32.166	0.003	0.003	0.000	0.000	0.000	0.000
321	A	329	GLN	0	-0.043	-0.031	26.571	0.000	0.000	0.000	0.000	0.000	0.000
322	A	330	HIS	1	0.883	0.956	28.725	0.027	0.027	0.000	0.000	0.000	0.000
323	A	331	VAL	0	0.000	0.021	25.061	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	332	PHE	0	0.062	0.012	28.448	0.005	0.005	0.000	0.000	0.000	0.000
325	A	333	SER	0	0.029	0.004	27.301	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	334	ASN	0	0.027	-0.022	29.181	0.001	0.001	0.000	0.000	0.000	0.000
327	A	335	GLY	0	-0.022	-0.003	31.112	0.002	0.002	0.000	0.000	0.000	0.000
328	A	336	ASP	-1	-0.798	-0.893	28.123	0.009	0.009	0.000	0.000	0.000	0.000
329	A	337	LEU	0	-0.019	0.003	31.563	0.000	0.000	0.000	0.000	0.000	0.000
330	A	338	SER	0	-0.019	0.014	34.692	0.000	0.000	0.000	0.000	0.000	0.000
331	A	339	GLY	0	0.035	-0.009	36.152	0.001	0.001	0.000	0.000	0.000	0.000
332	A	340	ASN	0	-0.070	-0.045	38.637	0.001	0.001	0.000	0.000	0.000	0.000
333	A	341	ASP	-1	-0.831	-0.894	41.586	0.000	0.000	0.000	0.000	0.000	0.000
334	A	342	HIS	0	-0.065	-0.031	43.610	0.000	0.000	0.000	0.000	0.000	0.000
335	A	343	GLY	0	0.051	0.026	42.260	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	344	LEU	0	-0.029	-0.009	38.386	0.000	0.000	0.000	0.000	0.000	0.000
337	A	345	ASP	-1	-0.821	-0.916	34.651	0.006	0.006	0.000	0.000	0.000	0.000
338	A	346	PRO	0	-0.016	-0.039	37.592	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	347	SER	0	-0.052	-0.005	35.502	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	348	VAL	0	-0.021	-0.018	35.205	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	349	ARG	1	0.859	0.943	37.760	0.002	0.002	0.000	0.000	0.000	0.000
342	A	350	GLY	0	0.029	0.018	41.513	0.001	0.001	0.000	0.000	0.000	0.000
343	A	351	ARG	1	0.750	0.880	33.679	0.011	0.011	0.000	0.000	0.000	0.000
344	A	352	LYS	1	0.914	0.977	40.131	0.021	0.021	0.000	0.000	0.000	0.000
345	A	353	ALA	0	0.011	0.003	36.456	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	354	ALA	0	-0.002	0.005	35.089	0.000	0.000	0.000	0.000	0.000	0.000
347	A	355	VAL	0	0.000	0.004	34.383	0.001	0.001	0.000	0.000	0.000	0.000
348	A	356	ILE	0	-0.017	-0.023	30.057	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	357	ALA	0	0.029	0.020	31.369	0.002	0.002	0.000	0.000	0.000	0.000
350	A	358	LEU	0	-0.051	-0.032	24.855	-0.005	-0.005	0.000	0.000	0.000	0.000
351	A	359	PRO	0	0.008	0.012	27.256	0.004	0.004	0.000	0.000	0.000	0.000
352	A	360	ALA	0	0.016	0.004	26.366	-0.008	-0.008	0.000	0.000	0.000	0.000
353	A	361	ALA	0	0.015	0.011	22.123	-0.007	-0.007	0.000	0.000	0.000	0.000
354	A	362	ALA	0	0.074	0.018	24.104	0.008	0.008	0.000	0.000	0.000	0.000
355	A	363	PRO	0	-0.027	-0.013	21.353	0.009	0.009	0.000	0.000	0.000	0.000
356	A	364	LEU	0	0.004	-0.004	23.563	0.009	0.009	0.000	0.000	0.000	0.000
357	A	365	SER	0	-0.073	-0.028	26.669	0.008	0.008	0.000	0.000	0.000	0.000
358	A	366	GLU	-1	-0.913	-0.965	29.292	-0.074	-0.074	0.000	0.000	0.000	0.000
359	A	367	GLY	0	0.007	0.008	29.741	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	368	LEU	0	0.005	-0.020	29.525	0.003	0.003	0.000	0.000	0.000	0.000
361	A	369	ILE	0	0.020	0.031	25.464	0.004	0.004	0.000	0.000	0.000	0.000
362	A	370	LEU	0	0.015	0.020	29.184	0.004	0.004	0.000	0.000	0.000	0.000
363	A	371	GLN	0	-0.051	-0.029	31.899	0.002	0.002	0.000	0.000	0.000	0.000
364	A	372	SER	0	0.022	0.003	30.420	0.004	0.004	0.000	0.000	0.000	0.000
365	A	373	PHE	0	0.056	-0.006	27.245	0.003	0.003	0.000	0.000	0.000	0.000
366	A	374	ALA	0	-0.040	-0.010	32.870	0.002	0.002	0.000	0.000	0.000	0.000
367	A	375	ASP	-1	-0.865	-0.927	35.870	-0.019	-0.019	0.000	0.000	0.000	0.000
368	A	376	GLU	-1	-0.864	-0.929	33.292	-0.010	-0.010	0.000	0.000	0.000	0.000
369	A	377	LEU	0	-0.043	-0.038	34.812	0.002	0.002	0.000	0.000	0.000	0.000
370	A	378	ALA	0	-0.003	0.009	37.640	0.001	0.001	0.000	0.000	0.000	0.000
371	A	379	GLN	0	-0.060	-0.025	37.303	0.002	0.002	0.000	0.000	0.000	0.000
372	A	380	LEU	0	-0.081	-0.031	37.261	0.002	0.002	0.000	0.000	0.000	0.000
373	A	381	GLY	0	-0.040	-0.017	40.931	0.000	0.000	0.000	0.000	0.000	0.000
374	A	382	TYR	0	-0.070	-0.044	39.439	0.000	0.000	0.000	0.000	0.000	0.000
375	A	383	LEU	0	0.008	-0.006	41.184	0.000	0.000	0.000	0.000	0.000	0.000
376	A	384	GLY	0	-0.022	0.004	42.407	0.000	0.000	0.000	0.000	0.000	0.000
377	A	385	PRO	0	-0.012	-0.006	40.158	0.000	0.000	0.000	0.000	0.000	0.000
378	A	386	TYR	0	0.010	-0.002	31.135	0.000	0.000	0.000	0.000	0.000	0.000
379	A	387	ALA	0	-0.021	-0.018	36.973	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	388	PRO	0	-0.022	-0.007	32.921	0.000	0.000	0.000	0.000	0.000	0.000
381	A	389	VAL	0	-0.039	-0.026	32.080	0.001	0.001	0.000	0.000	0.000	0.000
382	A	390	ASP	-1	-1.008	-0.990	31.166	-0.084	-0.084	0.000	0.000	0.000	0.000
383	A	391	NME	0	-0.002	0.004	33.307	0.003	0.003	0.000	0.000	0.000	0.000

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