FMO DATABASE

FMODB ID: QVV5Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4002272.491875
FMO2-HF: Nuclear repulsion	3885418.863841
FMO2-HF: Total energy	-116853.628034
FMO2-MP2: Total energy	-117197.603201

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.
-3.67	-1.676	-0.029	-1.011	-0.954	0.002

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 : -0.032 / q_NPA : -0.019

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	-0.010	-0.005	3.822	-1.329	0.665	-0.029	-1.011	-0.954	0.002
4	B	16	THR	0	0.002	0.005	6.622	0.381	0.381	0.000	0.000	0.000	0.000
5	B	17	ASP	-1	-0.864	-0.928	6.475	-3.398	-3.398	0.000	0.000	0.000	0.000
6	B	18	VAL	0	-0.067	-0.040	5.975	0.341	0.341	0.000	0.000	0.000	0.000
7	B	19	GLY	0	0.045	0.036	8.611	0.455	0.455	0.000	0.000	0.000	0.000
8	B	20	ALA	0	-0.023	-0.022	9.781	-0.137	-0.137	0.000	0.000	0.000	0.000
9	B	21	ASN	0	-0.034	-0.025	10.634	0.113	0.113	0.000	0.000	0.000	0.000
10	B	22	GLY	0	0.035	0.014	13.772	0.145	0.145	0.000	0.000	0.000	0.000
11	B	23	TRP	0	-0.037	-0.001	16.454	-0.106	-0.106	0.000	0.000	0.000	0.000
12	B	24	ALA	0	0.038	0.014	16.293	0.049	0.049	0.000	0.000	0.000	0.000
13	B	25	PRO	0	-0.018	-0.035	18.274	-0.012	-0.012	0.000	0.000	0.000	0.000
14	B	26	THR	0	-0.023	-0.013	16.022	0.023	0.023	0.000	0.000	0.000	0.000
15	B	27	VAL	0	-0.020	0.018	15.217	-0.049	-0.049	0.000	0.000	0.000	0.000
16	B	28	SER	0	0.049	0.021	17.654	-0.018	-0.018	0.000	0.000	0.000	0.000
17	B	29	THR	0	-0.022	-0.011	20.981	0.061	0.061	0.000	0.000	0.000	0.000
18	B	30	GLY	0	0.011	0.006	23.375	-0.007	-0.007	0.000	0.000	0.000	0.000
19	B	31	LEU	0	-0.064	-0.040	23.629	0.018	0.018	0.000	0.000	0.000	0.000
20	B	32	GLY	0	-0.014	-0.010	20.293	-0.015	-0.015	0.000	0.000	0.000	0.000
21	B	33	ASP	-1	-0.892	-0.930	19.760	-0.595	-0.595	0.000	0.000	0.000	0.000
22	B	34	GLY	0	0.002	0.006	15.751	-0.082	-0.082	0.000	0.000	0.000	0.000
23	B	35	PRO	0	-0.063	-0.032	13.076	0.127	0.127	0.000	0.000	0.000	0.000
24	B	36	VAL	0	0.020	0.009	15.845	-0.024	-0.024	0.000	0.000	0.000	0.000
25	B	37	SER	0	0.014	0.002	15.570	-0.040	-0.040	0.000	0.000	0.000	0.000
26	B	38	ALA	0	-0.032	-0.011	17.708	0.054	0.054	0.000	0.000	0.000	0.000
27	B	39	SER	0	0.003	-0.011	18.806	-0.032	-0.032	0.000	0.000	0.000	0.000
28	B	40	ALA	0	-0.008	-0.004	20.784	0.018	0.018	0.000	0.000	0.000	0.000
29	B	41	ASP	-1	-0.900	-0.956	22.464	-0.181	-0.181	0.000	0.000	0.000	0.000
30	B	42	SER	0	-0.064	-0.014	26.244	0.029	0.029	0.000	0.000	0.000	0.000
31	B	43	LEU	0	0.029	-0.001	28.159	0.002	0.002	0.000	0.000	0.000	0.000
32	B	44	PRO	0	-0.055	-0.009	31.428	0.013	0.013	0.000	0.000	0.000	0.000
33	B	45	GLY	0	0.049	0.006	34.507	-0.005	-0.005	0.000	0.000	0.000	0.000
34	B	46	ARG	1	0.897	0.958	36.309	0.017	0.017	0.000	0.000	0.000	0.000
35	B	47	SER	0	0.022	0.012	34.269	-0.004	-0.004	0.000	0.000	0.000	0.000
36	B	48	GLY	0	0.039	0.000	33.838	0.006	0.006	0.000	0.000	0.000	0.000
37	B	49	GLY	0	0.016	0.018	31.960	0.000	0.000	0.000	0.000	0.000	0.000
38	B	50	ALA	0	0.008	0.018	29.907	0.002	0.002	0.000	0.000	0.000	0.000
39	B	51	SER	0	0.033	0.007	31.853	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	52	SER	0	-0.064	-0.050	33.750	0.012	0.012	0.000	0.000	0.000	0.000
41	B	53	GLU	-1	-0.889	-0.937	31.110	0.138	0.138	0.000	0.000	0.000	0.000
42	B	54	LYS	1	0.700	0.874	34.288	-0.038	-0.038	0.000	0.000	0.000	0.000
43	B	55	THR	0	-0.005	-0.002	35.794	-0.001	-0.001	0.000	0.000	0.000	0.000
44	B	64	LYS	1	0.977	0.970	45.190	0.046	0.046	0.000	0.000	0.000	0.000
45	B	65	VAL	0	0.052	0.037	42.025	-0.002	-0.002	0.000	0.000	0.000	0.000
46	B	66	GLY	0	0.011	0.004	42.763	0.001	0.001	0.000	0.000	0.000	0.000
47	B	67	SER	0	-0.027	0.005	41.207	-0.004	-0.004	0.000	0.000	0.000	0.000
48	B	68	ARG	1	0.962	0.962	37.183	0.108	0.108	0.000	0.000	0.000	0.000
49	B	69	PHE	0	0.065	0.025	39.103	-0.007	-0.007	0.000	0.000	0.000	0.000
50	B	70	SER	0	0.006	0.004	41.392	0.004	0.004	0.000	0.000	0.000	0.000
51	B	71	LYS	1	0.897	0.963	44.348	0.096	0.096	0.000	0.000	0.000	0.000
52	B	72	TRP	0	0.047	0.015	47.098	0.000	0.000	0.000	0.000	0.000	0.000
53	B	73	TRP	0	0.001	-0.006	48.569	0.000	0.000	0.000	0.000	0.000	0.000
54	B	74	GLU	-1	-0.985	-0.984	49.197	-0.077	-0.077	0.000	0.000	0.000	0.000
55	B	75	PRO	0	-0.005	0.004	49.924	-0.004	-0.004	0.000	0.000	0.000	0.000
56	B	112	ALA	0	-0.015	-0.023	28.705	0.001	0.001	0.000	0.000	0.000	0.000
57	B	113	PRO	0	0.023	0.016	29.137	-0.015	-0.015	0.000	0.000	0.000	0.000
58	B	114	SER	0	0.004	0.011	29.876	-0.022	-0.022	0.000	0.000	0.000	0.000
59	B	115	SER	0	0.027	-0.009	29.979	0.033	0.033	0.000	0.000	0.000	0.000
60	B	116	THR	0	0.008	0.003	31.975	-0.016	-0.016	0.000	0.000	0.000	0.000
61	B	117	ALA	0	-0.006	0.001	33.293	-0.015	-0.015	0.000	0.000	0.000	0.000
62	B	118	ASN	0	-0.050	-0.022	34.497	-0.021	-0.021	0.000	0.000	0.000	0.000
63	B	119	PRO	0	0.003	0.007	36.790	0.000	0.000	0.000	0.000	0.000	0.000
64	B	120	GLN	0	0.005	0.006	36.742	-0.021	-0.021	0.000	0.000	0.000	0.000
65	B	121	PRO	0	0.004	0.000	40.491	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	122	SER	0	0.016	0.025	43.750	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	123	LEU	0	0.008	-0.001	45.764	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	124	ILE	0	-0.100	-0.037	48.308	-0.004	-0.004	0.000	0.000	0.000	0.000
69	B	125	ALA	0	-0.028	0.001	47.781	-0.004	-0.004	0.000	0.000	0.000	0.000
70	B	126	LEU	0	0.007	0.007	49.191	-0.001	-0.001	0.000	0.000	0.000	0.000
71	B	127	ASN	0	-0.036	-0.036	42.223	0.006	0.006	0.000	0.000	0.000	0.000
72	B	128	PRO	0	-0.015	0.003	45.824	0.000	0.000	0.000	0.000	0.000	0.000
73	B	129	SER	0	-0.009	0.004	43.285	0.006	0.006	0.000	0.000	0.000	0.000
74	B	130	ALA	0	0.002	-0.012	44.679	-0.007	-0.007	0.000	0.000	0.000	0.000
75	B	131	THR	0	-0.040	-0.020	42.178	0.005	0.005	0.000	0.000	0.000	0.000
76	B	132	GLN	0	0.005	-0.014	44.694	-0.008	-0.008	0.000	0.000	0.000	0.000
77	B	133	SER	0	0.010	0.000	44.384	0.004	0.004	0.000	0.000	0.000	0.000
78	B	134	GLY	0	0.097	0.053	46.237	-0.005	-0.005	0.000	0.000	0.000	0.000
79	B	135	ASN	0	-0.072	-0.041	49.117	0.003	0.003	0.000	0.000	0.000	0.000
80	B	136	ALA	0	-0.001	0.007	49.206	-0.001	-0.001	0.000	0.000	0.000	0.000
81	B	137	SER	0	-0.004	-0.017	49.066	0.006	0.006	0.000	0.000	0.000	0.000
82	B	138	ILE	0	0.011	0.026	46.633	-0.005	-0.005	0.000	0.000	0.000	0.000
83	B	139	LEU	0	-0.017	-0.019	47.823	0.006	0.006	0.000	0.000	0.000	0.000
84	B	140	THR	0	0.026	-0.007	45.401	-0.002	-0.002	0.000	0.000	0.000	0.000
85	B	141	GLY	0	-0.006	-0.012	48.834	0.001	0.001	0.000	0.000	0.000	0.000
86	B	142	SER	0	-0.015	0.003	47.057	-0.001	-0.001	0.000	0.000	0.000	0.000
87	B	143	THR	0	0.034	0.007	40.854	0.000	0.000	0.000	0.000	0.000	0.000
88	B	144	ALA	0	-0.005	0.020	41.981	-0.006	-0.006	0.000	0.000	0.000	0.000
89	B	145	PRO	0	0.004	0.021	36.852	0.008	0.008	0.000	0.000	0.000	0.000
90	B	146	SER	0	-0.007	-0.009	37.210	-0.015	-0.015	0.000	0.000	0.000	0.000
91	B	147	LEU	0	-0.008	-0.001	30.047	0.011	0.011	0.000	0.000	0.000	0.000
92	B	148	LEU	0	-0.003	0.030	30.904	-0.014	-0.014	0.000	0.000	0.000	0.000
93	B	149	ALA	0	-0.032	-0.039	29.921	0.019	0.019	0.000	0.000	0.000	0.000
94	B	150	TYR	0	0.014	-0.009	26.364	0.023	0.023	0.000	0.000	0.000	0.000
95	B	151	PRO	0	0.005	0.006	24.815	-0.015	-0.015	0.000	0.000	0.000	0.000
96	B	152	THR	0	0.002	-0.005	27.563	-0.007	-0.007	0.000	0.000	0.000	0.000
97	B	153	ALA	0	-0.001	0.006	26.302	0.015	0.015	0.000	0.000	0.000	0.000
98	B	154	THR	0	0.026	0.006	25.892	0.002	0.002	0.000	0.000	0.000	0.000
99	B	155	PRO	0	-0.026	-0.015	28.071	-0.018	-0.018	0.000	0.000	0.000	0.000
100	B	156	VAL	0	0.011	0.004	27.628	-0.005	-0.005	0.000	0.000	0.000	0.000
101	B	157	PRO	0	-0.033	-0.004	29.514	0.007	0.007	0.000	0.000	0.000	0.000
102	B	158	LEU	0	-0.028	-0.017	32.490	-0.010	-0.010	0.000	0.000	0.000	0.000
103	B	159	PRO	0	-0.002	0.005	33.933	-0.002	-0.002	0.000	0.000	0.000	0.000
104	B	160	ASN	0	-0.058	-0.031	36.251	-0.007	-0.007	0.000	0.000	0.000	0.000
105	B	161	PRO	0	0.016	-0.013	39.808	0.005	0.005	0.000	0.000	0.000	0.000
106	B	162	ASP	-1	-0.812	-0.894	42.173	-0.025	-0.025	0.000	0.000	0.000	0.000
107	B	163	GLU	-1	-0.959	-0.990	43.130	0.003	0.003	0.000	0.000	0.000	0.000
108	B	164	PRO	0	-0.041	-0.008	41.894	-0.002	-0.002	0.000	0.000	0.000	0.000
109	B	165	SER	0	0.014	0.023	44.408	0.003	0.003	0.000	0.000	0.000	0.000
110	B	166	GLN	0	0.009	-0.027	44.103	-0.004	-0.004	0.000	0.000	0.000	0.000
111	B	167	PRO	0	0.018	0.023	45.656	0.000	0.000	0.000	0.000	0.000	0.000
112	B	168	GLY	0	0.030	0.019	47.220	0.001	0.001	0.000	0.000	0.000	0.000
113	B	169	PRO	0	0.044	0.004	48.024	0.001	0.001	0.000	0.000	0.000	0.000
114	B	170	SER	0	-0.052	-0.015	49.893	0.001	0.001	0.000	0.000	0.000	0.000
115	B	171	GLY	0	0.008	0.005	48.297	-0.002	-0.002	0.000	0.000	0.000	0.000
116	B	172	ASP	-1	-0.822	-0.890	43.898	0.049	0.049	0.000	0.000	0.000	0.000
117	B	173	ARG	1	0.852	0.935	45.981	-0.046	-0.046	0.000	0.000	0.000	0.000
118	B	174	THR	0	0.001	0.002	45.563	0.000	0.000	0.000	0.000	0.000	0.000
119	B	175	TRP	0	-0.060	-0.033	47.242	-0.003	-0.003	0.000	0.000	0.000	0.000
120	B	176	LEU	0	0.035	0.018	48.302	0.004	0.004	0.000	0.000	0.000	0.000
121	B	177	LEU	0	0.015	0.012	44.757	-0.004	-0.004	0.000	0.000	0.000	0.000
122	B	178	ASP	-1	-0.739	-0.877	48.883	0.033	0.033	0.000	0.000	0.000	0.000
123	B	179	THR	0	-0.057	-0.016	50.200	0.006	0.006	0.000	0.000	0.000	0.000
124	B	180	VAL	0	-0.008	0.007	48.153	-0.004	-0.004	0.000	0.000	0.000	0.000
125	B	181	THR	0	0.002	-0.003	51.588	0.004	0.004	0.000	0.000	0.000	0.000
126	B	182	TRP	0	0.039	0.015	46.024	-0.001	-0.001	0.000	0.000	0.000	0.000
127	B	183	SER	0	0.044	0.004	50.434	0.003	0.003	0.000	0.000	0.000	0.000
128	B	184	GLN	0	0.041	0.012	50.312	0.005	0.005	0.000	0.000	0.000	0.000
129	B	185	GLU	-1	-1.024	-0.998	50.624	0.044	0.044	0.000	0.000	0.000	0.000
130	B	186	PHE	0	-0.038	-0.007	46.915	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	187	THR	0	0.011	-0.005	45.038	0.005	0.005	0.000	0.000	0.000	0.000
132	B	188	ARG	1	0.927	0.955	34.562	-0.107	-0.107	0.000	0.000	0.000	0.000
133	B	189	GLY	0	0.016	0.013	39.408	-0.006	-0.006	0.000	0.000	0.000	0.000
134	B	190	TRP	0	-0.029	-0.007	40.149	-0.008	-0.008	0.000	0.000	0.000	0.000
135	B	191	ASN	0	-0.018	-0.029	39.401	0.011	0.011	0.000	0.000	0.000	0.000
136	B	192	ILE	0	-0.001	-0.003	42.906	-0.005	-0.005	0.000	0.000	0.000	0.000
137	B	193	ALA	0	0.010	0.002	45.196	0.002	0.002	0.000	0.000	0.000	0.000
138	B	194	GLY	0	-0.004	0.003	47.431	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	195	SER	0	-0.049	-0.025	50.852	-0.003	-0.003	0.000	0.000	0.000	0.000
140	B	196	ASN	0	-0.016	-0.018	50.112	-0.007	-0.007	0.000	0.000	0.000	0.000
141	B	197	GLY	0	-0.019	-0.004	47.168	-0.001	-0.001	0.000	0.000	0.000	0.000
142	B	198	MET	0	0.011	-0.003	43.834	-0.004	-0.004	0.000	0.000	0.000	0.000
143	B	199	GLN	0	-0.015	0.001	45.326	0.006	0.006	0.000	0.000	0.000	0.000
144	B	200	TRP	0	-0.050	-0.022	38.216	-0.006	-0.006	0.000	0.000	0.000	0.000
145	B	201	THR	0	-0.031	-0.042	40.430	0.005	0.005	0.000	0.000	0.000	0.000
146	B	202	GLY	0	0.037	0.008	38.768	-0.001	-0.001	0.000	0.000	0.000	0.000
147	B	203	LEU	0	-0.061	-0.030	39.760	-0.009	-0.009	0.000	0.000	0.000	0.000
148	B	204	GLU	-1	-0.767	-0.855	42.422	-0.008	-0.008	0.000	0.000	0.000	0.000
149	B	205	SER	0	-0.026	-0.014	44.342	-0.005	-0.005	0.000	0.000	0.000	0.000
150	B	206	LEU	0	0.006	0.000	42.744	0.003	0.003	0.000	0.000	0.000	0.000
151	B	207	ILE	0	-0.004	0.009	46.556	-0.005	-0.005	0.000	0.000	0.000	0.000
152	B	208	PHE	0	0.007	0.022	45.239	0.004	0.004	0.000	0.000	0.000	0.000
153	B	209	PRO	0	0.000	-0.011	48.277	-0.001	-0.001	0.000	0.000	0.000	0.000
154	B	210	VAL	0	0.107	0.039	45.272	0.002	0.002	0.000	0.000	0.000	0.000
155	B	211	SER	0	-0.021	-0.003	47.990	0.005	0.005	0.000	0.000	0.000	0.000
156	B	212	THR	0	-0.030	-0.008	51.180	0.003	0.003	0.000	0.000	0.000	0.000
157	B	213	ASP	-1	-0.809	-0.921	52.268	-0.002	-0.002	0.000	0.000	0.000	0.000
158	B	214	THR	0	-0.021	-0.003	52.418	0.002	0.002	0.000	0.000	0.000	0.000
159	B	215	ASN	0	-0.065	-0.020	48.294	-0.002	-0.002	0.000	0.000	0.000	0.000
160	B	216	TRP	0	-0.070	-0.055	46.593	0.004	0.004	0.000	0.000	0.000	0.000
161	B	217	THR	0	-0.067	-0.020	51.032	0.003	0.003	0.000	0.000	0.000	0.000
162	B	218	SER	0	0.012	-0.003	50.656	-0.003	-0.003	0.000	0.000	0.000	0.000
163	B	219	THR	0	-0.037	-0.028	52.901	0.001	0.001	0.000	0.000	0.000	0.000
164	B	220	SER	0	-0.033	-0.007	49.606	0.003	0.003	0.000	0.000	0.000	0.000
165	B	221	SER	0	0.032	0.011	49.637	0.000	0.000	0.000	0.000	0.000	0.000
166	B	222	PRO	0	-0.029	0.005	48.057	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	223	THR	0	-0.032	-0.041	43.016	0.003	0.003	0.000	0.000	0.000	0.000
168	B	224	ALA	0	-0.002	0.006	40.977	0.006	0.006	0.000	0.000	0.000	0.000
169	B	225	TYR	0	0.041	0.022	41.725	-0.002	-0.002	0.000	0.000	0.000	0.000
170	B	226	PRO	0	0.016	-0.003	40.545	0.004	0.004	0.000	0.000	0.000	0.000
171	B	227	LEU	0	-0.035	0.038	38.695	-0.001	-0.001	0.000	0.000	0.000	0.000
172	B	228	PRO	0	0.040	0.004	39.725	-0.003	-0.003	0.000	0.000	0.000	0.000
173	B	229	PHE	0	-0.023	-0.007	41.480	0.002	0.002	0.000	0.000	0.000	0.000
174	B	230	SER	0	0.033	-0.010	43.979	0.001	0.001	0.000	0.000	0.000	0.000
175	B	231	PHE	0	-0.014	-0.009	45.206	0.002	0.002	0.000	0.000	0.000	0.000
176	B	232	VAL	0	0.005	-0.010	46.456	0.001	0.001	0.000	0.000	0.000	0.000
177	B	233	ARG	1	0.832	0.923	48.877	-0.005	-0.005	0.000	0.000	0.000	0.000
178	B	234	ALA	0	0.010	0.017	50.094	0.000	0.000	0.000	0.000	0.000	0.000
179	B	235	TYR	0	-0.046	-0.034	50.504	0.002	0.002	0.000	0.000	0.000	0.000
180	B	236	PRO	0	0.011	0.010	52.046	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	237	ASP	-1	-0.942	-0.971	53.789	0.017	0.017	0.000	0.000	0.000	0.000
182	B	238	SER	0	-0.019	-0.002	51.206	0.001	0.001	0.000	0.000	0.000	0.000
183	B	239	SER	0	0.013	-0.025	51.542	-0.003	-0.003	0.000	0.000	0.000	0.000
184	B	240	TRP	0	0.015	-0.011	42.171	-0.005	-0.005	0.000	0.000	0.000	0.000
185	B	241	ALA	0	0.037	0.012	48.129	-0.004	-0.004	0.000	0.000	0.000	0.000
186	B	242	ALA	0	-0.006	0.010	49.885	-0.004	-0.004	0.000	0.000	0.000	0.000
187	B	243	MET	0	-0.055	-0.007	47.955	-0.004	-0.004	0.000	0.000	0.000	0.000
188	B	244	TYR	0	0.042	0.035	43.359	-0.006	-0.006	0.000	0.000	0.000	0.000
189	B	245	ASN	0	0.033	0.014	47.376	-0.006	-0.006	0.000	0.000	0.000	0.000
190	B	246	THR	0	-0.034	-0.032	49.823	-0.004	-0.004	0.000	0.000	0.000	0.000
191	B	247	HIS	0	-0.038	-0.014	45.442	-0.003	-0.003	0.000	0.000	0.000	0.000
192	B	248	SER	0	-0.066	-0.028	44.107	0.002	0.002	0.000	0.000	0.000	0.000
193	B	249	MET	0	0.000	0.006	39.653	-0.004	-0.004	0.000	0.000	0.000	0.000
194	B	250	TRP	0	0.020	0.003	38.137	0.006	0.006	0.000	0.000	0.000	0.000
195	B	251	ASN	0	-0.046	-0.032	34.196	0.006	0.006	0.000	0.000	0.000	0.000
196	B	252	CYS	0	-0.018	-0.003	37.460	0.001	0.001	0.000	0.000	0.000	0.000
197	B	253	GLY	0	0.042	0.037	35.869	-0.003	-0.003	0.000	0.000	0.000	0.000
198	B	254	TRP	0	0.020	-0.002	36.291	-0.006	-0.006	0.000	0.000	0.000	0.000
199	B	255	ARG	1	0.868	0.936	36.957	-0.101	-0.101	0.000	0.000	0.000	0.000
200	B	256	VAL	0	-0.018	-0.008	39.036	-0.009	-0.009	0.000	0.000	0.000	0.000
201	B	257	GLN	0	0.049	0.032	40.207	0.007	0.007	0.000	0.000	0.000	0.000
202	B	258	VAL	0	0.022	0.020	42.847	-0.009	-0.009	0.000	0.000	0.000	0.000
203	B	259	THR	0	-0.001	0.010	44.937	0.007	0.007	0.000	0.000	0.000	0.000
204	B	260	VAL	0	0.000	-0.019	46.527	-0.007	-0.007	0.000	0.000	0.000	0.000
205	B	261	ASN	0	0.018	-0.003	48.943	0.009	0.009	0.000	0.000	0.000	0.000
206	B	262	GLY	0	0.028	0.021	51.178	-0.005	-0.005	0.000	0.000	0.000	0.000
207	B	263	SER	0	-0.033	-0.026	52.289	0.003	0.003	0.000	0.000	0.000	0.000
208	B	264	GLN	0	0.052	0.005	51.861	0.002	0.002	0.000	0.000	0.000	0.000
209	B	265	PHE	0	-0.032	-0.021	52.276	0.003	0.003	0.000	0.000	0.000	0.000
210	B	266	HIS	0	0.028	0.039	51.231	0.000	0.000	0.000	0.000	0.000	0.000
211	B	267	ALA	0	0.031	0.027	47.882	0.006	0.006	0.000	0.000	0.000	0.000
212	B	268	GLY	0	0.039	0.020	45.589	-0.007	-0.007	0.000	0.000	0.000	0.000
213	B	269	ALA	0	-0.033	-0.014	40.665	0.005	0.005	0.000	0.000	0.000	0.000
214	B	270	LEU	0	0.026	0.021	41.658	-0.005	-0.005	0.000	0.000	0.000	0.000
215	B	271	ILE	0	-0.005	0.003	34.998	0.011	0.011	0.000	0.000	0.000	0.000
216	B	272	LEU	0	-0.030	-0.018	37.719	-0.013	-0.013	0.000	0.000	0.000	0.000
217	B	273	TYR	0	0.000	-0.012	31.852	0.006	0.006	0.000	0.000	0.000	0.000
218	B	274	MET	0	-0.029	0.005	33.247	-0.013	-0.013	0.000	0.000	0.000	0.000
219	B	275	VAL	0	-0.003	-0.024	32.202	0.008	0.008	0.000	0.000	0.000	0.000
220	B	276	PRO	0	-0.015	0.007	28.652	-0.008	-0.008	0.000	0.000	0.000	0.000
221	B	277	GLU	-1	-0.842	-0.909	30.666	-0.039	-0.039	0.000	0.000	0.000	0.000
222	B	278	ALA	0	-0.029	0.001	32.670	-0.005	-0.005	0.000	0.000	0.000	0.000
223	B	279	THR	0	0.063	0.015	32.676	-0.009	-0.009	0.000	0.000	0.000	0.000
224	B	280	THR	0	0.009	-0.004	34.941	0.006	0.006	0.000	0.000	0.000	0.000
225	B	281	HIS	0	0.030	0.013	28.420	0.003	0.003	0.000	0.000	0.000	0.000
226	B	282	ALA	0	0.018	0.019	31.015	0.012	0.012	0.000	0.000	0.000	0.000
227	B	283	ILE	0	-0.006	0.004	31.978	0.016	0.016	0.000	0.000	0.000	0.000
228	B	284	GLN	0	-0.030	-0.028	34.845	0.007	0.007	0.000	0.000	0.000	0.000
229	B	285	THR	0	-0.025	-0.017	29.459	0.011	0.011	0.000	0.000	0.000	0.000
230	B	286	ALA	0	0.003	0.005	31.700	0.017	0.017	0.000	0.000	0.000	0.000
231	B	287	ARG	1	0.850	0.941	33.102	-0.030	-0.030	0.000	0.000	0.000	0.000
232	B	288	ASP	-1	-0.844	-0.900	31.956	0.083	0.083	0.000	0.000	0.000	0.000
233	B	289	ASN	0	-0.063	-0.063	30.844	0.003	0.003	0.000	0.000	0.000	0.000
234	B	290	ALA	0	-0.005	-0.005	26.743	0.020	0.020	0.000	0.000	0.000	0.000
235	B	291	GLY	0	0.050	0.028	27.840	0.008	0.008	0.000	0.000	0.000	0.000
236	B	292	PHE	0	-0.070	-0.035	28.739	-0.005	-0.005	0.000	0.000	0.000	0.000
237	B	293	VAL	0	-0.011	0.021	23.675	0.024	0.024	0.000	0.000	0.000	0.000
238	B	294	PHE	0	-0.012	-0.006	26.119	0.004	0.004	0.000	0.000	0.000	0.000
239	B	295	PRO	0	-0.018	-0.006	28.342	0.018	0.018	0.000	0.000	0.000	0.000
240	B	296	TYR	0	0.003	-0.009	29.273	-0.013	-0.013	0.000	0.000	0.000	0.000
241	B	297	VAL	0	0.019	0.021	32.836	0.017	0.017	0.000	0.000	0.000	0.000
242	B	298	ILE	0	-0.026	-0.019	34.576	-0.012	-0.012	0.000	0.000	0.000	0.000
243	B	299	LEU	0	0.006	0.007	37.850	0.005	0.005	0.000	0.000	0.000	0.000
244	B	300	ASN	0	0.017	-0.013	40.706	-0.015	-0.015	0.000	0.000	0.000	0.000
245	B	301	LEU	0	0.030	0.012	42.638	0.001	0.001	0.000	0.000	0.000	0.000
246	B	302	TYR	0	-0.019	0.004	42.846	0.000	0.000	0.000	0.000	0.000	0.000
247	B	303	GLU	-1	-0.940	-1.008	39.986	0.183	0.183	0.000	0.000	0.000	0.000
248	B	304	SER	0	-0.015	-0.005	42.473	0.001	0.001	0.000	0.000	0.000	0.000
249	B	305	ASN	0	0.024	0.036	44.860	-0.003	-0.003	0.000	0.000	0.000	0.000
250	B	306	THR	0	-0.047	-0.043	44.399	-0.008	-0.008	0.000	0.000	0.000	0.000
251	B	307	ALA	0	0.043	0.020	39.584	0.008	0.008	0.000	0.000	0.000	0.000
252	B	308	THR	0	-0.045	-0.033	39.623	-0.014	-0.014	0.000	0.000	0.000	0.000
253	B	309	ILE	0	0.024	0.019	33.081	0.013	0.013	0.000	0.000	0.000	0.000
254	B	310	GLU	-1	-0.835	-0.921	35.134	0.108	0.108	0.000	0.000	0.000	0.000
255	B	311	VAL	0	-0.011	0.001	31.222	0.018	0.018	0.000	0.000	0.000	0.000
256	B	312	PRO	0	0.035	0.021	29.726	-0.014	-0.014	0.000	0.000	0.000	0.000
257	B	313	TYR	0	0.015	0.019	31.999	-0.006	-0.006	0.000	0.000	0.000	0.000
258	B	314	ILE	0	-0.031	-0.009	28.677	0.004	0.004	0.000	0.000	0.000	0.000
259	B	315	SER	0	0.035	-0.002	29.708	-0.008	-0.008	0.000	0.000	0.000	0.000
260	B	316	PRO	0	-0.025	0.007	28.586	-0.003	-0.003	0.000	0.000	0.000	0.000
261	B	317	THR	0	-0.001	0.003	29.450	-0.015	-0.015	0.000	0.000	0.000	0.000
262	B	318	PRO	0	0.025	0.002	31.245	0.012	0.012	0.000	0.000	0.000	0.000
263	B	319	ASN	0	-0.003	-0.011	32.739	0.020	0.020	0.000	0.000	0.000	0.000
264	B	320	THR	0	0.046	0.023	35.563	-0.010	-0.010	0.000	0.000	0.000	0.000
265	B	321	SER	0	0.011	0.008	37.319	0.002	0.002	0.000	0.000	0.000	0.000
266	B	322	SER	0	-0.031	-0.028	40.251	0.003	0.003	0.000	0.000	0.000	0.000
267	B	323	GLY	0	-0.009	-0.011	43.375	-0.004	-0.004	0.000	0.000	0.000	0.000
268	B	324	LEU	0	-0.065	-0.048	41.308	-0.001	-0.001	0.000	0.000	0.000	0.000
269	B	325	HIS	0	-0.045	-0.033	33.576	-0.007	-0.007	0.000	0.000	0.000	0.000
270	B	326	ALA	0	-0.008	0.005	38.050	0.005	0.005	0.000	0.000	0.000	0.000
271	B	327	PRO	0	0.007	0.025	33.876	0.001	0.001	0.000	0.000	0.000	0.000
272	B	328	TRP	0	0.018	0.005	29.761	0.006	0.006	0.000	0.000	0.000	0.000
273	B	329	THR	0	-0.006	-0.012	35.643	-0.005	-0.005	0.000	0.000	0.000	0.000
274	B	330	PHE	0	0.009	0.009	36.736	0.008	0.008	0.000	0.000	0.000	0.000
275	B	331	TYR	0	-0.017	-0.031	37.105	-0.009	-0.009	0.000	0.000	0.000	0.000
276	B	332	LEU	0	0.031	0.038	38.850	0.010	0.010	0.000	0.000	0.000	0.000
277	B	333	GLN	0	0.048	0.012	36.666	0.001	0.001	0.000	0.000	0.000	0.000
278	B	334	VAL	0	-0.011	0.011	40.815	0.009	0.009	0.000	0.000	0.000	0.000
279	B	335	LEU	0	-0.006	0.016	36.452	-0.002	-0.002	0.000	0.000	0.000	0.000
280	B	336	SER	0	-0.059	-0.042	39.917	0.002	0.002	0.000	0.000	0.000	0.000
281	B	337	PRO	0	0.016	-0.006	42.866	0.000	0.000	0.000	0.000	0.000	0.000
282	B	338	LEU	0	-0.012	0.007	46.221	0.004	0.004	0.000	0.000	0.000	0.000
283	B	339	ASN	0	-0.011	-0.015	48.919	-0.008	-0.008	0.000	0.000	0.000	0.000
284	B	340	PRO	0	-0.014	-0.006	50.761	0.004	0.004	0.000	0.000	0.000	0.000
285	B	341	PRO	0	0.026	0.018	53.949	-0.001	-0.001	0.000	0.000	0.000	0.000
286	B	342	PRO	0	0.048	0.008	56.668	-0.004	-0.004	0.000	0.000	0.000	0.000
287	B	343	SER	0	-0.086	-0.043	59.807	0.000	0.000	0.000	0.000	0.000	0.000
288	B	344	LEU	0	0.026	0.019	57.980	-0.001	-0.001	0.000	0.000	0.000	0.000
289	B	345	PRO	0	-0.023	-0.015	57.979	-0.001	-0.001	0.000	0.000	0.000	0.000
290	B	346	THR	0	0.000	0.004	56.263	0.003	0.003	0.000	0.000	0.000	0.000
291	B	347	SER	0	-0.008	-0.006	53.800	0.000	0.000	0.000	0.000	0.000	0.000
292	B	348	LEU	0	-0.007	0.011	51.112	0.000	0.000	0.000	0.000	0.000	0.000
293	B	349	SER	0	-0.015	-0.007	52.301	-0.001	-0.001	0.000	0.000	0.000	0.000
294	B	350	CYS	0	-0.034	-0.011	48.130	0.006	0.006	0.000	0.000	0.000	0.000
295	B	351	SER	0	0.011	0.012	49.499	-0.005	-0.005	0.000	0.000	0.000	0.000
296	B	352	ILE	0	-0.012	-0.004	44.448	0.006	0.006	0.000	0.000	0.000	0.000
297	B	353	TYR	0	-0.011	-0.021	45.621	-0.007	-0.007	0.000	0.000	0.000	0.000
298	B	354	VAL	0	0.028	0.010	42.489	0.004	0.004	0.000	0.000	0.000	0.000
299	B	355	THR	0	-0.042	-0.021	42.200	-0.002	-0.002	0.000	0.000	0.000	0.000
300	B	356	PRO	0	-0.010	0.030	41.258	0.006	0.006	0.000	0.000	0.000	0.000
301	B	357	VAL	0	-0.014	-0.024	37.987	0.001	0.001	0.000	0.000	0.000	0.000
302	B	358	ASP	-1	-0.802	-0.898	38.320	0.055	0.055	0.000	0.000	0.000	0.000
303	B	359	SER	0	-0.003	-0.029	39.495	-0.006	-0.006	0.000	0.000	0.000	0.000
304	B	360	SER	0	0.008	0.012	39.909	0.002	0.002	0.000	0.000	0.000	0.000
305	B	361	PHE	0	-0.047	-0.021	41.620	-0.003	-0.003	0.000	0.000	0.000	0.000
306	B	362	HIS	0	0.026	0.008	40.261	0.004	0.004	0.000	0.000	0.000	0.000
307	B	363	GLY	0	0.004	-0.011	43.611	-0.002	-0.002	0.000	0.000	0.000	0.000
308	B	364	LEU	0	0.002	0.008	45.714	0.000	0.000	0.000	0.000	0.000	0.000
309	B	365	ARG	1	0.892	0.949	47.205	0.025	0.025	0.000	0.000	0.000	0.000
310	B	366	TYR	0	-0.004	-0.008	51.613	0.003	0.003	0.000	0.000	0.000	0.000
311	B	367	LEU	0	0.016	0.000	52.317	0.000	0.000	0.000	0.000	0.000	0.000
312	B	368	ALA	0	-0.036	-0.014	50.140	-0.002	-0.002	0.000	0.000	0.000	0.000
313	B	369	PRO	0	-0.017	-0.008	50.117	0.001	0.001	0.000	0.000	0.000	0.000
314	B	370	GLN	0	0.059	0.032	47.102	-0.004	-0.004	0.000	0.000	0.000	0.000

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