FMO DATABASE

FMODB ID: 4JJGN

Calculation Name: 5AOO-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5AOO

Chain ID: B

ChEMBL ID:

UniProt ID: O91464

Base Structure: X-ray

Registration Date: 2023-09-21

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	314
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4011079.140614
FMO2-HF: Nuclear repulsion	3894223.95289
FMO2-HF: Total energy	-116855.187724
FMO2-MP2: Total energy	-117199.201447

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(B:13:ASN)

Summations of interaction energy for fragment #1(B:13:ASN)

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	-1.677	-0.014	-0.861	-0.764	0.001

Interaction energy analysis for fragmet #1(B:13:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.010

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	B	15	THR	0	-0.032	-0.017	3.877	-1.271	0.368	-0.014	-0.861	-0.764	0.001
4	B	16	THR	0	-0.004	0.001	6.180	0.930	0.930	0.000	0.000	0.000	0.000
5	B	17	ASP	-1	-0.880	-0.946	6.623	-3.030	-3.030	0.000	0.000	0.000	0.000
6	B	18	VAL	0	-0.052	-0.026	5.985	0.363	0.363	0.000	0.000	0.000	0.000
7	B	19	GLY	0	0.033	0.032	8.530	0.387	0.387	0.000	0.000	0.000	0.000
8	B	20	ALA	0	-0.011	-0.018	9.466	-0.232	-0.232	0.000	0.000	0.000	0.000
9	B	21	ASN	0	-0.067	-0.038	10.553	0.133	0.133	0.000	0.000	0.000	0.000
10	B	22	GLY	0	0.040	0.020	13.961	0.129	0.129	0.000	0.000	0.000	0.000
11	B	23	TRP	0	-0.013	0.009	16.198	-0.100	-0.100	0.000	0.000	0.000	0.000
12	B	24	ALA	0	0.024	0.001	16.585	0.040	0.040	0.000	0.000	0.000	0.000
13	B	25	PRO	0	-0.022	-0.028	18.591	-0.019	-0.019	0.000	0.000	0.000	0.000
14	B	26	THR	0	-0.022	-0.013	16.075	0.024	0.024	0.000	0.000	0.000	0.000
15	B	27	VAL	0	-0.031	0.011	15.368	-0.047	-0.047	0.000	0.000	0.000	0.000
16	B	28	SER	0	0.029	-0.013	17.623	-0.025	-0.025	0.000	0.000	0.000	0.000
17	B	29	THR	0	-0.038	-0.027	21.153	0.056	0.056	0.000	0.000	0.000	0.000
18	B	30	GLY	0	-0.012	0.000	23.597	-0.011	-0.011	0.000	0.000	0.000	0.000
19	B	31	LEU	0	-0.063	-0.034	23.870	0.025	0.025	0.000	0.000	0.000	0.000
20	B	32	GLY	0	-0.039	-0.020	20.634	-0.008	-0.008	0.000	0.000	0.000	0.000
21	B	33	ASP	-1	-0.842	-0.902	19.850	-0.586	-0.586	0.000	0.000	0.000	0.000
22	B	34	GLY	0	0.042	0.029	16.254	-0.061	-0.061	0.000	0.000	0.000	0.000
23	B	35	PRO	0	-0.036	-0.014	12.874	0.099	0.099	0.000	0.000	0.000	0.000
24	B	36	VAL	0	0.003	0.005	15.567	-0.033	-0.033	0.000	0.000	0.000	0.000
25	B	37	SER	0	-0.024	-0.016	15.578	-0.065	-0.065	0.000	0.000	0.000	0.000
26	B	38	ALA	0	-0.009	0.002	17.634	0.067	0.067	0.000	0.000	0.000	0.000
27	B	39	SER	0	0.023	-0.005	18.447	-0.064	-0.064	0.000	0.000	0.000	0.000
28	B	40	ALA	0	-0.009	0.002	20.459	0.021	0.021	0.000	0.000	0.000	0.000
29	B	41	ASP	-1	-0.845	-0.919	22.333	-0.233	-0.233	0.000	0.000	0.000	0.000
30	B	42	SER	0	-0.070	-0.046	26.115	0.012	0.012	0.000	0.000	0.000	0.000
31	B	43	LEU	0	-0.017	0.004	28.446	0.018	0.018	0.000	0.000	0.000	0.000
32	B	44	PRO	0	-0.025	-0.007	31.606	0.009	0.009	0.000	0.000	0.000	0.000
33	B	45	GLY	0	0.018	-0.007	34.480	-0.004	-0.004	0.000	0.000	0.000	0.000
34	B	46	ARG	1	0.796	0.899	36.066	0.068	0.068	0.000	0.000	0.000	0.000
35	B	47	SER	0	0.016	0.014	34.382	-0.003	-0.003	0.000	0.000	0.000	0.000
36	B	48	GLY	0	0.069	0.032	33.910	0.009	0.009	0.000	0.000	0.000	0.000
37	B	49	GLY	0	0.025	0.020	31.781	-0.004	-0.004	0.000	0.000	0.000	0.000
38	B	50	ALA	0	0.003	0.012	30.158	0.003	0.003	0.000	0.000	0.000	0.000
39	B	51	SER	0	-0.005	-0.002	31.975	0.003	0.003	0.000	0.000	0.000	0.000
40	B	52	SER	0	-0.037	-0.048	33.566	0.003	0.003	0.000	0.000	0.000	0.000
41	B	53	GLU	-1	-0.868	-0.896	30.962	0.023	0.023	0.000	0.000	0.000	0.000
42	B	54	LYS	1	0.675	0.844	34.179	0.041	0.041	0.000	0.000	0.000	0.000
43	B	55	THR	0	-0.043	-0.036	35.828	0.009	0.009	0.000	0.000	0.000	0.000
44	B	64	LYS	1	0.997	0.999	45.252	0.071	0.071	0.000	0.000	0.000	0.000
45	B	65	VAL	0	0.021	0.004	41.808	-0.003	-0.003	0.000	0.000	0.000	0.000
46	B	66	GLY	0	0.019	-0.003	42.498	0.005	0.005	0.000	0.000	0.000	0.000
47	B	67	SER	0	-0.013	0.008	41.510	-0.004	-0.004	0.000	0.000	0.000	0.000
48	B	68	ARG	1	0.954	0.973	37.099	0.130	0.130	0.000	0.000	0.000	0.000
49	B	69	PHE	0	0.044	0.018	39.255	-0.006	-0.006	0.000	0.000	0.000	0.000
50	B	70	SER	0	0.064	0.045	41.496	0.005	0.005	0.000	0.000	0.000	0.000
51	B	71	LYS	1	0.788	0.872	44.480	0.106	0.106	0.000	0.000	0.000	0.000
52	B	72	TRP	0	0.035	0.013	46.571	0.002	0.002	0.000	0.000	0.000	0.000
53	B	73	TRP	0	-0.025	-0.012	48.349	0.002	0.002	0.000	0.000	0.000	0.000
54	B	74	GLU	-1	-0.816	-0.893	48.276	-0.096	-0.096	0.000	0.000	0.000	0.000
55	B	75	PRO	0	-0.066	-0.024	49.954	-0.002	-0.002	0.000	0.000	0.000	0.000
56	B	112	ALA	0	-0.014	-0.020	29.433	-0.001	-0.001	0.000	0.000	0.000	0.000
57	B	113	PRO	0	0.021	0.003	29.805	-0.004	-0.004	0.000	0.000	0.000	0.000
58	B	114	SER	0	0.012	0.022	30.825	-0.010	-0.010	0.000	0.000	0.000	0.000
59	B	115	SER	0	0.037	-0.002	30.711	0.019	0.019	0.000	0.000	0.000	0.000
60	B	116	THR	0	0.016	0.003	32.191	-0.011	-0.011	0.000	0.000	0.000	0.000
61	B	117	ALA	0	-0.022	-0.002	33.686	-0.008	-0.008	0.000	0.000	0.000	0.000
62	B	118	ASN	0	-0.056	-0.024	34.512	-0.015	-0.015	0.000	0.000	0.000	0.000
63	B	119	PRO	0	-0.004	-0.001	37.322	-0.005	-0.005	0.000	0.000	0.000	0.000
64	B	120	GLN	0	0.042	0.027	37.336	-0.013	-0.013	0.000	0.000	0.000	0.000
65	B	121	PRO	0	-0.007	-0.003	41.029	0.000	0.000	0.000	0.000	0.000	0.000
66	B	122	SER	0	0.031	0.040	44.261	-0.002	-0.002	0.000	0.000	0.000	0.000
67	B	123	LEU	0	-0.012	-0.015	46.264	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	124	ILE	0	-0.071	-0.034	48.578	-0.003	-0.003	0.000	0.000	0.000	0.000
69	B	125	ALA	0	-0.033	-0.005	48.529	-0.002	-0.002	0.000	0.000	0.000	0.000
70	B	126	LEU	0	-0.027	-0.013	49.139	0.000	0.000	0.000	0.000	0.000	0.000
71	B	127	ASN	0	-0.048	-0.040	42.362	0.005	0.005	0.000	0.000	0.000	0.000
72	B	128	PRO	0	-0.008	0.007	45.992	-0.002	-0.002	0.000	0.000	0.000	0.000
73	B	129	SER	0	-0.015	-0.005	43.529	0.003	0.003	0.000	0.000	0.000	0.000
74	B	130	ALA	0	0.000	-0.011	44.754	-0.005	-0.005	0.000	0.000	0.000	0.000
75	B	131	THR	0	-0.039	-0.035	41.902	0.004	0.004	0.000	0.000	0.000	0.000
76	B	132	GLN	0	0.012	0.011	44.341	-0.004	-0.004	0.000	0.000	0.000	0.000
77	B	133	SER	0	0.009	-0.008	44.352	0.002	0.002	0.000	0.000	0.000	0.000
78	B	134	GLY	0	0.025	0.013	46.074	-0.002	-0.002	0.000	0.000	0.000	0.000
79	B	135	ASN	0	-0.039	-0.008	48.683	0.001	0.001	0.000	0.000	0.000	0.000
80	B	136	ALA	0	-0.006	0.016	49.486	0.001	0.001	0.000	0.000	0.000	0.000
81	B	137	SER	0	-0.022	-0.040	48.769	0.002	0.002	0.000	0.000	0.000	0.000
82	B	138	ILE	0	-0.013	0.010	46.720	-0.002	-0.002	0.000	0.000	0.000	0.000
83	B	139	LEU	0	0.000	-0.005	47.795	0.004	0.004	0.000	0.000	0.000	0.000
84	B	140	THR	0	-0.003	-0.025	45.688	-0.001	-0.001	0.000	0.000	0.000	0.000
85	B	141	GLY	0	0.009	0.003	49.035	0.002	0.002	0.000	0.000	0.000	0.000
86	B	142	SER	0	-0.023	-0.005	47.514	0.002	0.002	0.000	0.000	0.000	0.000
87	B	143	THR	0	0.050	0.010	41.288	-0.002	-0.002	0.000	0.000	0.000	0.000
88	B	144	ALA	0	0.022	0.039	42.003	-0.004	-0.004	0.000	0.000	0.000	0.000
89	B	145	PRO	0	-0.014	0.004	36.726	0.005	0.005	0.000	0.000	0.000	0.000
90	B	146	SER	0	0.000	-0.008	37.355	-0.012	-0.012	0.000	0.000	0.000	0.000
91	B	147	LEU	0	-0.019	-0.003	30.292	0.009	0.009	0.000	0.000	0.000	0.000
92	B	148	LEU	0	0.004	0.010	30.809	-0.010	-0.010	0.000	0.000	0.000	0.000
93	B	149	ALA	0	-0.024	-0.011	29.930	0.011	0.011	0.000	0.000	0.000	0.000
94	B	150	TYR	0	0.004	-0.008	25.396	-0.003	-0.003	0.000	0.000	0.000	0.000
95	B	151	PRO	0	-0.001	0.002	24.605	-0.003	-0.003	0.000	0.000	0.000	0.000
96	B	152	THR	0	-0.017	-0.031	27.539	-0.014	-0.014	0.000	0.000	0.000	0.000
97	B	153	ALA	0	0.000	-0.002	25.922	0.007	0.007	0.000	0.000	0.000	0.000
98	B	154	THR	0	0.013	-0.003	25.560	0.002	0.002	0.000	0.000	0.000	0.000
99	B	155	PRO	0	-0.024	-0.010	27.802	-0.017	-0.017	0.000	0.000	0.000	0.000
100	B	156	VAL	0	0.009	0.009	27.617	-0.009	-0.009	0.000	0.000	0.000	0.000
101	B	157	PRO	0	-0.023	-0.002	29.547	0.013	0.013	0.000	0.000	0.000	0.000
102	B	158	LEU	0	-0.012	-0.005	32.530	-0.011	-0.011	0.000	0.000	0.000	0.000
103	B	159	PRO	0	-0.015	-0.007	34.029	0.001	0.001	0.000	0.000	0.000	0.000
104	B	160	ASN	0	-0.058	-0.043	36.189	-0.005	-0.005	0.000	0.000	0.000	0.000
105	B	161	PRO	0	0.022	0.002	39.805	0.003	0.003	0.000	0.000	0.000	0.000
106	B	162	ASP	-1	-0.812	-0.882	42.072	-0.073	-0.073	0.000	0.000	0.000	0.000
107	B	163	GLU	-1	-0.814	-0.914	43.384	-0.050	-0.050	0.000	0.000	0.000	0.000
108	B	164	PRO	0	-0.041	-0.001	42.182	0.000	0.000	0.000	0.000	0.000	0.000
109	B	165	SER	0	0.001	-0.002	44.538	0.006	0.006	0.000	0.000	0.000	0.000
110	B	166	GLN	0	0.010	-0.020	42.558	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	167	PRO	0	0.003	0.018	45.563	0.002	0.002	0.000	0.000	0.000	0.000
112	B	168	GLY	0	0.060	0.043	47.026	0.003	0.003	0.000	0.000	0.000	0.000
113	B	169	PRO	0	0.026	-0.009	47.959	0.000	0.000	0.000	0.000	0.000	0.000
114	B	170	SER	0	-0.043	-0.011	49.415	0.001	0.001	0.000	0.000	0.000	0.000
115	B	171	GLY	0	0.015	0.000	48.148	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	172	ASP	-1	-0.763	-0.835	43.105	-0.018	-0.018	0.000	0.000	0.000	0.000
117	B	173	ARG	1	0.788	0.901	45.372	0.006	0.006	0.000	0.000	0.000	0.000
118	B	174	THR	0	-0.009	-0.015	45.396	-0.001	-0.001	0.000	0.000	0.000	0.000
119	B	175	TRP	0	-0.033	-0.008	47.008	0.000	0.000	0.000	0.000	0.000	0.000
120	B	176	LEU	0	0.014	0.009	48.062	0.001	0.001	0.000	0.000	0.000	0.000
121	B	177	LEU	0	0.028	0.031	44.592	-0.003	-0.003	0.000	0.000	0.000	0.000
122	B	178	ASP	-1	-0.684	-0.810	48.614	-0.012	-0.012	0.000	0.000	0.000	0.000
123	B	179	THR	0	-0.067	-0.036	50.443	0.005	0.005	0.000	0.000	0.000	0.000
124	B	180	VAL	0	0.000	0.017	48.295	-0.002	-0.002	0.000	0.000	0.000	0.000
125	B	181	THR	0	-0.003	0.003	51.460	0.003	0.003	0.000	0.000	0.000	0.000
126	B	182	TRP	0	0.020	0.009	46.269	-0.002	-0.002	0.000	0.000	0.000	0.000
127	B	183	SER	0	-0.004	-0.049	50.471	0.004	0.004	0.000	0.000	0.000	0.000
128	B	184	GLN	0	0.028	0.007	50.396	0.001	0.001	0.000	0.000	0.000	0.000
129	B	185	GLU	-1	-0.936	-0.928	50.714	0.009	0.009	0.000	0.000	0.000	0.000
130	B	186	PHE	0	-0.022	-0.007	47.021	-0.002	-0.002	0.000	0.000	0.000	0.000
131	B	187	THR	0	0.049	0.008	45.061	0.004	0.004	0.000	0.000	0.000	0.000
132	B	188	ARG	1	0.837	0.904	34.770	-0.032	-0.032	0.000	0.000	0.000	0.000
133	B	189	GLY	0	0.024	0.022	39.498	-0.004	-0.004	0.000	0.000	0.000	0.000
134	B	190	TRP	0	-0.039	-0.007	40.339	-0.008	-0.008	0.000	0.000	0.000	0.000
135	B	191	ASN	0	-0.025	-0.031	39.670	0.007	0.007	0.000	0.000	0.000	0.000
136	B	192	ILE	0	-0.036	-0.019	43.039	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	193	ALA	0	0.003	-0.006	45.074	0.000	0.000	0.000	0.000	0.000	0.000
138	B	194	GLY	0	-0.001	0.002	47.228	0.001	0.001	0.000	0.000	0.000	0.000
139	B	195	SER	0	-0.070	-0.042	50.676	-0.003	-0.003	0.000	0.000	0.000	0.000
140	B	196	ASN	0	-0.013	-0.014	49.753	-0.004	-0.004	0.000	0.000	0.000	0.000
141	B	197	GLY	0	-0.008	-0.004	46.782	-0.002	-0.002	0.000	0.000	0.000	0.000
142	B	198	MET	0	-0.019	-0.006	43.421	-0.002	-0.002	0.000	0.000	0.000	0.000
143	B	199	GLN	0	-0.045	-0.039	45.493	0.005	0.005	0.000	0.000	0.000	0.000
144	B	200	TRP	0	-0.061	-0.030	38.090	-0.005	-0.005	0.000	0.000	0.000	0.000
145	B	201	THR	0	-0.001	-0.037	40.597	0.002	0.002	0.000	0.000	0.000	0.000
146	B	202	GLY	0	0.028	0.013	38.660	-0.003	-0.003	0.000	0.000	0.000	0.000
147	B	203	LEU	0	-0.044	-0.014	39.692	-0.008	-0.008	0.000	0.000	0.000	0.000
148	B	204	GLU	-1	-0.743	-0.821	42.554	-0.055	-0.055	0.000	0.000	0.000	0.000
149	B	205	SER	0	0.005	-0.003	44.485	-0.006	-0.006	0.000	0.000	0.000	0.000
150	B	206	LEU	0	-0.033	-0.021	42.687	0.003	0.003	0.000	0.000	0.000	0.000
151	B	207	ILE	0	-0.010	0.009	46.585	-0.005	-0.005	0.000	0.000	0.000	0.000
152	B	208	PHE	0	0.025	0.031	45.115	0.002	0.002	0.000	0.000	0.000	0.000
153	B	209	PRO	0	0.019	0.002	48.457	0.000	0.000	0.000	0.000	0.000	0.000
154	B	210	VAL	0	0.064	0.028	44.695	0.003	0.003	0.000	0.000	0.000	0.000
155	B	211	SER	0	0.002	0.007	47.648	0.004	0.004	0.000	0.000	0.000	0.000
156	B	212	THR	0	-0.026	-0.011	50.714	0.004	0.004	0.000	0.000	0.000	0.000
157	B	213	ASP	-1	-0.779	-0.888	51.837	-0.037	-0.037	0.000	0.000	0.000	0.000
158	B	214	THR	0	-0.014	0.001	51.760	0.002	0.002	0.000	0.000	0.000	0.000
159	B	215	ASN	0	-0.074	-0.043	47.926	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	216	TRP	0	-0.075	-0.062	46.212	0.001	0.001	0.000	0.000	0.000	0.000
161	B	217	THR	0	-0.058	-0.023	50.996	0.004	0.004	0.000	0.000	0.000	0.000
162	B	218	SER	0	0.024	0.003	50.984	-0.003	-0.003	0.000	0.000	0.000	0.000
163	B	219	THR	0	-0.057	-0.035	52.814	0.002	0.002	0.000	0.000	0.000	0.000
164	B	220	SER	0	-0.008	-0.003	50.061	0.003	0.003	0.000	0.000	0.000	0.000
165	B	221	SER	0	0.028	0.024	48.964	0.000	0.000	0.000	0.000	0.000	0.000
166	B	222	PRO	0	0.014	0.023	47.950	-0.003	-0.003	0.000	0.000	0.000	0.000
167	B	223	THR	0	-0.042	-0.044	43.310	0.002	0.002	0.000	0.000	0.000	0.000
168	B	224	ALA	0	0.034	0.025	41.103	0.001	0.001	0.000	0.000	0.000	0.000
169	B	225	TYR	0	0.007	-0.024	41.513	0.002	0.002	0.000	0.000	0.000	0.000
170	B	226	PRO	0	0.031	0.014	40.073	0.000	0.000	0.000	0.000	0.000	0.000
171	B	227	LEU	0	-0.041	0.021	38.923	0.005	0.005	0.000	0.000	0.000	0.000
172	B	228	PRO	0	0.069	0.024	39.235	-0.005	-0.005	0.000	0.000	0.000	0.000
173	B	229	PHE	0	-0.054	-0.022	41.644	0.005	0.005	0.000	0.000	0.000	0.000
174	B	230	SER	0	0.047	0.002	43.792	0.003	0.003	0.000	0.000	0.000	0.000
175	B	231	PHE	0	0.003	0.001	45.010	0.003	0.003	0.000	0.000	0.000	0.000
176	B	232	VAL	0	-0.004	-0.014	46.150	0.002	0.002	0.000	0.000	0.000	0.000
177	B	233	ARG	1	0.812	0.899	48.498	0.034	0.034	0.000	0.000	0.000	0.000
178	B	234	ALA	0	0.001	0.011	49.876	0.001	0.001	0.000	0.000	0.000	0.000
179	B	235	TYR	0	-0.041	-0.038	50.042	0.004	0.004	0.000	0.000	0.000	0.000
180	B	236	PRO	0	0.008	0.013	51.822	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	237	ASP	-1	-0.932	-0.972	53.189	-0.020	-0.020	0.000	0.000	0.000	0.000
182	B	238	SER	0	-0.015	-0.008	50.679	0.001	0.001	0.000	0.000	0.000	0.000
183	B	239	SER	0	-0.015	-0.038	51.192	-0.003	-0.003	0.000	0.000	0.000	0.000
184	B	240	TRP	0	0.019	-0.006	41.922	-0.004	-0.004	0.000	0.000	0.000	0.000
185	B	241	ALA	0	0.036	0.030	48.053	-0.005	-0.005	0.000	0.000	0.000	0.000
186	B	242	ALA	0	0.009	0.010	49.709	-0.004	-0.004	0.000	0.000	0.000	0.000
187	B	243	MET	0	-0.059	-0.011	48.011	-0.003	-0.003	0.000	0.000	0.000	0.000
188	B	244	TYR	0	0.040	0.014	43.141	-0.006	-0.006	0.000	0.000	0.000	0.000
189	B	245	ASN	0	0.033	0.006	47.163	-0.007	-0.007	0.000	0.000	0.000	0.000
190	B	246	THR	0	-0.022	-0.024	49.813	-0.002	-0.002	0.000	0.000	0.000	0.000
191	B	247	HIS	0	-0.008	-0.001	45.863	0.000	0.000	0.000	0.000	0.000	0.000
192	B	248	SER	0	-0.095	-0.043	44.157	-0.003	-0.003	0.000	0.000	0.000	0.000
193	B	249	MET	0	-0.005	0.004	39.949	-0.006	-0.006	0.000	0.000	0.000	0.000
194	B	250	TRP	0	0.035	0.005	37.425	0.007	0.007	0.000	0.000	0.000	0.000
195	B	251	ASN	0	-0.030	-0.011	34.244	0.002	0.002	0.000	0.000	0.000	0.000
196	B	252	CYS	0	-0.014	-0.001	37.402	0.004	0.004	0.000	0.000	0.000	0.000
197	B	253	GLY	0	0.054	0.036	35.314	-0.007	-0.007	0.000	0.000	0.000	0.000
198	B	254	TRP	0	-0.003	-0.017	35.871	0.002	0.002	0.000	0.000	0.000	0.000
199	B	255	ARG	1	0.858	0.910	36.524	-0.020	-0.020	0.000	0.000	0.000	0.000
200	B	256	VAL	0	-0.019	-0.014	38.938	-0.005	-0.005	0.000	0.000	0.000	0.000
201	B	257	GLN	0	0.046	0.041	40.099	0.004	0.004	0.000	0.000	0.000	0.000
202	B	258	VAL	0	-0.006	0.002	42.753	-0.006	-0.006	0.000	0.000	0.000	0.000
203	B	259	THR	0	-0.001	0.013	45.013	0.005	0.005	0.000	0.000	0.000	0.000
204	B	260	VAL	0	0.020	-0.006	46.545	-0.004	-0.004	0.000	0.000	0.000	0.000
205	B	261	ASN	0	0.000	0.001	49.129	0.007	0.007	0.000	0.000	0.000	0.000
206	B	262	GLY	0	0.036	0.017	51.540	-0.003	-0.003	0.000	0.000	0.000	0.000
207	B	263	SER	0	-0.025	-0.032	52.642	0.003	0.003	0.000	0.000	0.000	0.000
208	B	264	GLN	0	0.028	-0.004	52.237	0.000	0.000	0.000	0.000	0.000	0.000
209	B	265	PHE	0	-0.018	-0.008	52.916	0.003	0.003	0.000	0.000	0.000	0.000
210	B	266	HIS	0	0.017	0.043	51.514	0.000	0.000	0.000	0.000	0.000	0.000
211	B	267	ALA	0	0.008	0.014	47.661	0.004	0.004	0.000	0.000	0.000	0.000
212	B	268	GLY	0	0.059	0.024	45.675	-0.005	-0.005	0.000	0.000	0.000	0.000
213	B	269	ALA	0	-0.041	-0.028	40.863	0.004	0.004	0.000	0.000	0.000	0.000
214	B	270	LEU	0	0.011	0.016	41.710	-0.005	-0.005	0.000	0.000	0.000	0.000
215	B	271	ILE	0	-0.006	0.003	35.004	0.007	0.007	0.000	0.000	0.000	0.000
216	B	272	LEU	0	-0.007	-0.013	37.558	-0.009	-0.009	0.000	0.000	0.000	0.000
217	B	273	TYR	0	0.019	0.000	31.629	0.007	0.007	0.000	0.000	0.000	0.000
218	B	274	MET	0	-0.042	-0.011	33.456	-0.005	-0.005	0.000	0.000	0.000	0.000
219	B	275	VAL	0	0.008	0.007	31.922	0.000	0.000	0.000	0.000	0.000	0.000
220	B	276	PRO	0	0.021	0.017	28.478	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	277	GLU	-1	-0.827	-0.916	30.034	-0.127	-0.127	0.000	0.000	0.000	0.000
222	B	278	ALA	0	-0.031	0.004	32.575	-0.007	-0.007	0.000	0.000	0.000	0.000
223	B	279	THR	0	0.052	0.019	32.742	-0.003	-0.003	0.000	0.000	0.000	0.000
224	B	280	THR	0	-0.001	-0.026	34.541	0.001	0.001	0.000	0.000	0.000	0.000
225	B	281	HIS	0	0.029	0.021	28.069	0.009	0.009	0.000	0.000	0.000	0.000
226	B	282	ALA	0	0.019	0.034	30.841	0.009	0.009	0.000	0.000	0.000	0.000
227	B	283	ILE	0	-0.013	0.000	31.861	0.014	0.014	0.000	0.000	0.000	0.000
228	B	284	GLN	0	-0.039	-0.019	34.749	0.007	0.007	0.000	0.000	0.000	0.000
229	B	285	THR	0	-0.017	-0.044	29.445	0.011	0.011	0.000	0.000	0.000	0.000
230	B	286	ALA	0	0.013	0.010	31.890	0.012	0.012	0.000	0.000	0.000	0.000
231	B	287	ARG	1	0.847	0.951	33.262	0.032	0.032	0.000	0.000	0.000	0.000
232	B	288	ASP	-1	-0.821	-0.896	31.586	0.010	0.010	0.000	0.000	0.000	0.000
233	B	289	ASN	0	-0.071	-0.052	31.283	0.012	0.012	0.000	0.000	0.000	0.000
234	B	290	ALA	0	0.011	0.010	27.319	0.013	0.013	0.000	0.000	0.000	0.000
235	B	291	GLY	0	0.036	0.027	27.941	-0.002	-0.002	0.000	0.000	0.000	0.000
236	B	292	PHE	0	-0.048	-0.027	28.713	-0.004	-0.004	0.000	0.000	0.000	0.000
237	B	293	VAL	0	-0.013	0.006	23.533	0.015	0.015	0.000	0.000	0.000	0.000
238	B	294	PHE	0	-0.027	-0.012	26.039	-0.009	-0.009	0.000	0.000	0.000	0.000
239	B	295	PRO	0	0.001	0.000	28.049	0.018	0.018	0.000	0.000	0.000	0.000
240	B	296	TYR	0	0.001	-0.005	28.968	-0.008	-0.008	0.000	0.000	0.000	0.000
241	B	297	VAL	0	0.000	0.014	32.683	0.012	0.012	0.000	0.000	0.000	0.000
242	B	298	ILE	0	-0.010	-0.015	34.526	-0.008	-0.008	0.000	0.000	0.000	0.000
243	B	299	LEU	0	-0.002	0.021	37.891	0.006	0.006	0.000	0.000	0.000	0.000
244	B	300	ASN	0	0.004	-0.024	40.853	-0.010	-0.010	0.000	0.000	0.000	0.000
245	B	301	LEU	0	0.026	0.012	42.796	0.002	0.002	0.000	0.000	0.000	0.000
246	B	302	TYR	0	-0.012	0.006	42.650	-0.001	-0.001	0.000	0.000	0.000	0.000
247	B	303	GLU	-1	-0.910	-0.964	40.427	0.102	0.102	0.000	0.000	0.000	0.000
248	B	304	SER	0	-0.028	-0.024	42.605	0.000	0.000	0.000	0.000	0.000	0.000
249	B	305	ASN	0	0.037	0.034	45.027	-0.003	-0.003	0.000	0.000	0.000	0.000
250	B	306	THR	0	-0.034	-0.034	44.446	-0.006	-0.006	0.000	0.000	0.000	0.000
251	B	307	ALA	0	0.035	0.018	39.720	0.006	0.006	0.000	0.000	0.000	0.000
252	B	308	THR	0	-0.010	-0.018	39.144	-0.009	-0.009	0.000	0.000	0.000	0.000
253	B	309	ILE	0	0.011	0.016	32.800	0.008	0.008	0.000	0.000	0.000	0.000
254	B	310	GLU	-1	-0.804	-0.894	34.778	0.016	0.016	0.000	0.000	0.000	0.000
255	B	311	VAL	0	-0.001	0.006	30.942	0.009	0.009	0.000	0.000	0.000	0.000
256	B	312	PRO	0	0.039	0.031	29.081	-0.004	-0.004	0.000	0.000	0.000	0.000
257	B	313	TYR	0	-0.024	-0.019	31.857	-0.003	-0.003	0.000	0.000	0.000	0.000
258	B	314	ILE	0	-0.025	-0.009	28.424	-0.005	-0.005	0.000	0.000	0.000	0.000
259	B	315	SER	0	0.022	-0.004	29.844	0.001	0.001	0.000	0.000	0.000	0.000
260	B	316	PRO	0	-0.032	-0.004	29.044	-0.009	-0.009	0.000	0.000	0.000	0.000
261	B	317	THR	0	-0.006	-0.004	29.925	-0.016	-0.016	0.000	0.000	0.000	0.000
262	B	318	PRO	0	0.018	0.016	31.485	0.011	0.011	0.000	0.000	0.000	0.000
263	B	319	ASN	0	0.021	0.005	32.938	0.019	0.019	0.000	0.000	0.000	0.000
264	B	320	THR	0	0.034	0.023	35.573	-0.013	-0.013	0.000	0.000	0.000	0.000
265	B	321	SER	0	0.025	0.003	37.627	0.007	0.007	0.000	0.000	0.000	0.000
266	B	322	SER	0	-0.018	-0.014	40.666	0.001	0.001	0.000	0.000	0.000	0.000
267	B	323	GLY	0	-0.021	-0.013	43.636	-0.002	-0.002	0.000	0.000	0.000	0.000
268	B	324	LEU	0	-0.057	-0.034	41.492	0.000	0.000	0.000	0.000	0.000	0.000
269	B	325	HIS	0	-0.074	-0.056	33.733	-0.002	-0.002	0.000	0.000	0.000	0.000
270	B	326	ALA	0	-0.011	-0.006	37.679	0.007	0.007	0.000	0.000	0.000	0.000
271	B	327	PRO	0	0.013	0.025	33.166	0.001	0.001	0.000	0.000	0.000	0.000
272	B	328	TRP	0	-0.005	-0.005	29.409	-0.001	-0.001	0.000	0.000	0.000	0.000
273	B	329	THR	0	-0.024	-0.023	35.318	0.001	0.001	0.000	0.000	0.000	0.000
274	B	330	PHE	0	0.037	0.010	36.502	0.004	0.004	0.000	0.000	0.000	0.000
275	B	331	TYR	0	-0.048	-0.046	36.733	-0.005	-0.005	0.000	0.000	0.000	0.000
276	B	332	LEU	0	0.013	0.032	38.621	0.006	0.006	0.000	0.000	0.000	0.000
277	B	333	GLN	0	0.016	-0.018	36.405	-0.002	-0.002	0.000	0.000	0.000	0.000
278	B	334	VAL	0	-0.021	0.010	40.956	0.007	0.007	0.000	0.000	0.000	0.000
279	B	335	LEU	0	0.014	0.015	36.715	-0.003	-0.003	0.000	0.000	0.000	0.000
280	B	336	SER	0	-0.057	-0.052	39.943	0.005	0.005	0.000	0.000	0.000	0.000
281	B	337	PRO	0	0.028	0.009	43.055	0.000	0.000	0.000	0.000	0.000	0.000
282	B	338	LEU	0	-0.025	0.016	46.622	0.004	0.004	0.000	0.000	0.000	0.000
283	B	339	ASN	0	-0.006	-0.016	49.331	-0.003	-0.003	0.000	0.000	0.000	0.000
284	B	340	PRO	0	0.012	0.010	51.166	0.004	0.004	0.000	0.000	0.000	0.000
285	B	341	PRO	0	0.006	0.014	54.297	0.000	0.000	0.000	0.000	0.000	0.000
286	B	342	PRO	0	0.048	-0.005	56.936	-0.003	-0.003	0.000	0.000	0.000	0.000
287	B	343	SER	0	-0.085	-0.043	60.100	0.001	0.001	0.000	0.000	0.000	0.000
288	B	344	LEU	0	0.012	0.020	58.529	-0.001	-0.001	0.000	0.000	0.000	0.000
289	B	345	PRO	0	-0.018	-0.016	58.163	-0.001	-0.001	0.000	0.000	0.000	0.000
290	B	346	THR	0	0.033	0.020	56.487	0.002	0.002	0.000	0.000	0.000	0.000
291	B	347	SER	0	-0.022	-0.016	53.785	-0.001	-0.001	0.000	0.000	0.000	0.000
292	B	348	LEU	0	-0.033	-0.004	50.652	0.001	0.001	0.000	0.000	0.000	0.000
293	B	349	SER	0	-0.011	-0.009	52.873	-0.003	-0.003	0.000	0.000	0.000	0.000
294	B	350	CYS	0	-0.015	-0.001	47.905	0.005	0.005	0.000	0.000	0.000	0.000
295	B	351	SER	0	0.003	0.007	49.904	-0.004	-0.004	0.000	0.000	0.000	0.000
296	B	352	ILE	0	-0.007	-0.005	44.559	0.004	0.004	0.000	0.000	0.000	0.000
297	B	353	TYR	0	-0.018	-0.021	45.510	-0.003	-0.003	0.000	0.000	0.000	0.000
298	B	354	VAL	0	0.033	0.019	42.055	0.001	0.001	0.000	0.000	0.000	0.000
299	B	355	THR	0	-0.011	-0.018	42.181	0.004	0.004	0.000	0.000	0.000	0.000
300	B	356	PRO	0	0.012	0.040	40.823	0.001	0.001	0.000	0.000	0.000	0.000
301	B	357	VAL	0	-0.022	-0.022	37.702	0.004	0.004	0.000	0.000	0.000	0.000
302	B	358	ASP	-1	-0.756	-0.878	37.903	-0.031	-0.031	0.000	0.000	0.000	0.000
303	B	359	SER	0	-0.006	-0.038	39.277	-0.009	-0.009	0.000	0.000	0.000	0.000
304	B	360	SER	0	-0.011	0.006	40.061	0.003	0.003	0.000	0.000	0.000	0.000
305	B	361	PHE	0	-0.048	-0.025	41.613	-0.005	-0.005	0.000	0.000	0.000	0.000
306	B	362	HIS	0	0.027	-0.005	40.232	0.002	0.002	0.000	0.000	0.000	0.000
307	B	363	GLY	0	0.020	0.010	43.744	-0.002	-0.002	0.000	0.000	0.000	0.000
308	B	364	LEU	0	-0.018	0.000	45.729	0.000	0.000	0.000	0.000	0.000	0.000
309	B	365	ARG	1	0.798	0.900	47.444	0.064	0.064	0.000	0.000	0.000	0.000
310	B	366	TYR	0	0.033	0.019	51.482	0.003	0.003	0.000	0.000	0.000	0.000
311	B	367	LEU	0	0.004	0.007	52.577	-0.002	-0.002	0.000	0.000	0.000	0.000
312	B	368	ALA	0	-0.024	-0.025	50.782	-0.001	-0.001	0.000	0.000	0.000	0.000
313	B	369	PRO	0	0.042	0.024	50.200	-0.002	-0.002	0.000	0.000	0.000	0.000
314	B	370	GLN	0	-0.003	0.027	46.492	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:13:ASN)