FMO DATABASE

FMODB ID: 89Z2Y

Calculation Name: 5SY5-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5SY5

Chain ID: B

ChEMBL ID:

UniProt ID: P53762

Base Structure: X-ray

Registration Date: 2023-09-24

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	285
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3630376.592353
FMO2-HF: Nuclear repulsion	3520515.062239
FMO2-HF: Total energy	-109861.530114
FMO2-MP2: Total energy	-110187.287637

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:52:ASN)

Summations of interaction energy for fragment #1(B:52: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.
-43.387	-44.353	16.637	-7.949	-7.722	0.06

Interaction energy analysis for fragmet #1(B:52:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.052 / q_NPA : 0.021

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	54	ALA	0	0.040	0.014	2.942	-3.593	-0.419	0.356	-1.689	-1.841	0.011
4	B	55	ARG	1	0.915	0.948	1.733	-28.951	-33.293	16.282	-6.240	-5.700	0.049
5	B	56	TRP	0	0.060	0.032	4.753	-1.570	-1.368	-0.001	-0.020	-0.181	0.000
6	B	57	ARG	1	0.962	0.979	6.880	-2.048	-2.048	0.000	0.000	0.000	0.000
7	B	58	ARG	1	1.023	1.001	5.257	-4.772	-4.772	0.000	0.000	0.000	0.000
8	B	59	GLY	0	-0.008	0.014	8.821	-0.374	-0.374	0.000	0.000	0.000	0.000
9	B	60	LYS	1	0.945	0.966	10.591	-1.896	-1.896	0.000	0.000	0.000	0.000
10	B	61	GLU	-1	-0.905	-0.945	12.209	1.518	1.518	0.000	0.000	0.000	0.000
11	B	62	ASN	0	-0.029	-0.028	12.378	-0.260	-0.260	0.000	0.000	0.000	0.000
12	B	63	LEU	0	-0.022	-0.017	13.999	-0.127	-0.127	0.000	0.000	0.000	0.000
13	B	64	GLU	-1	-0.881	-0.932	16.769	0.720	0.720	0.000	0.000	0.000	0.000
14	B	65	PHE	0	-0.028	-0.024	16.518	-0.087	-0.087	0.000	0.000	0.000	0.000
15	B	66	PHE	0	-0.008	-0.008	19.255	-0.090	-0.090	0.000	0.000	0.000	0.000
16	B	67	GLU	-1	-0.841	-0.924	21.066	0.597	0.597	0.000	0.000	0.000	0.000
17	B	68	LEU	0	-0.040	-0.027	22.639	-0.064	-0.064	0.000	0.000	0.000	0.000
18	B	69	ALA	0	-0.001	-0.013	23.832	-0.052	-0.052	0.000	0.000	0.000	0.000
19	B	70	LYS	1	0.876	0.942	24.303	-0.676	-0.676	0.000	0.000	0.000	0.000
20	B	71	LEU	0	-0.027	-0.004	26.689	-0.041	-0.041	0.000	0.000	0.000	0.000
21	B	72	LEU	0	-0.059	-0.008	27.989	-0.034	-0.034	0.000	0.000	0.000	0.000
22	B	73	PRO	0	-0.036	0.000	30.805	-0.005	-0.005	0.000	0.000	0.000	0.000
23	B	74	LEU	0	-0.002	-0.021	31.351	-0.013	-0.013	0.000	0.000	0.000	0.000
24	B	75	PRO	0	0.034	0.016	33.912	0.005	0.005	0.000	0.000	0.000	0.000
25	B	76	GLY	0	0.067	0.034	31.202	0.019	0.019	0.000	0.000	0.000	0.000
26	B	77	ALA	0	-0.012	0.001	30.335	0.031	0.031	0.000	0.000	0.000	0.000
27	B	78	ILE	0	0.029	0.020	31.100	0.012	0.012	0.000	0.000	0.000	0.000
28	B	79	SER	0	0.011	-0.004	28.689	0.026	0.026	0.000	0.000	0.000	0.000
29	B	80	SER	0	-0.013	-0.032	26.196	0.049	0.049	0.000	0.000	0.000	0.000
30	B	81	GLN	0	-0.082	-0.024	25.261	0.032	0.032	0.000	0.000	0.000	0.000
31	B	82	LEU	0	-0.029	0.002	25.857	-0.013	-0.013	0.000	0.000	0.000	0.000
32	B	83	ASP	-1	-0.811	-0.915	22.114	0.689	0.689	0.000	0.000	0.000	0.000
33	B	84	LYS	1	0.925	0.958	15.045	-1.411	-1.411	0.000	0.000	0.000	0.000
34	B	85	ALA	0	0.017	0.019	20.995	-0.035	-0.035	0.000	0.000	0.000	0.000
35	B	86	SER	0	0.018	-0.007	23.037	-0.061	-0.061	0.000	0.000	0.000	0.000
36	B	87	ILE	0	0.006	0.025	22.086	-0.036	-0.036	0.000	0.000	0.000	0.000
37	B	88	VAL	0	0.005	0.000	21.882	-0.036	-0.036	0.000	0.000	0.000	0.000
38	B	89	ARG	1	0.876	0.950	25.032	-0.444	-0.444	0.000	0.000	0.000	0.000
39	B	90	LEU	0	0.033	0.012	28.174	-0.035	-0.035	0.000	0.000	0.000	0.000
40	B	91	SER	0	0.060	0.031	27.000	-0.028	-0.028	0.000	0.000	0.000	0.000
41	B	92	VAL	0	-0.027	-0.015	27.511	-0.036	-0.036	0.000	0.000	0.000	0.000
42	B	93	THR	0	-0.055	-0.024	30.118	-0.030	-0.030	0.000	0.000	0.000	0.000
43	B	94	TYR	0	0.105	0.064	32.561	-0.030	-0.030	0.000	0.000	0.000	0.000
44	B	95	LEU	0	-0.011	-0.010	29.743	-0.024	-0.024	0.000	0.000	0.000	0.000
45	B	96	ARG	1	0.901	0.942	31.852	-0.293	-0.293	0.000	0.000	0.000	0.000
46	B	97	LEU	0	0.018	0.019	36.034	-0.018	-0.018	0.000	0.000	0.000	0.000
47	B	98	ARG	1	0.970	0.983	36.372	-0.260	-0.260	0.000	0.000	0.000	0.000
48	B	99	ARG	1	0.906	0.948	37.168	-0.221	-0.221	0.000	0.000	0.000	0.000
49	B	100	PHE	0	0.006	0.003	39.793	-0.012	-0.012	0.000	0.000	0.000	0.000
50	B	101	ALA	0	0.028	0.006	42.135	-0.010	-0.010	0.000	0.000	0.000	0.000
51	B	102	ALA	0	-0.055	-0.009	42.259	-0.007	-0.007	0.000	0.000	0.000	0.000
52	B	103	LEU	0	-0.034	-0.021	43.035	-0.009	-0.009	0.000	0.000	0.000	0.000
53	B	104	GLY	0	-0.008	-0.003	46.296	0.002	0.002	0.000	0.000	0.000	0.000
54	B	105	ALA	0	-0.024	0.030	49.370	0.002	0.002	0.000	0.000	0.000	0.000
55	B	106	PRO	0	0.000	-0.023	51.985	-0.003	-0.003	0.000	0.000	0.000	0.000
56	B	107	PRO	0	0.074	0.016	47.065	0.003	0.003	0.000	0.000	0.000	0.000
57	B	108	TRP	0	-0.063	-0.031	44.204	0.001	0.001	0.000	0.000	0.000	0.000
58	B	109	GLY	0	0.004	0.017	46.481	0.005	0.005	0.000	0.000	0.000	0.000
59	B	135	GLU	-1	-0.885	-0.942	54.001	0.141	0.141	0.000	0.000	0.000	0.000
60	B	136	GLN	0	-0.014	-0.027	48.494	-0.004	-0.004	0.000	0.000	0.000	0.000
61	B	137	HIS	0	-0.037	-0.020	48.945	0.011	0.011	0.000	0.000	0.000	0.000
62	B	138	LEU	0	0.044	0.032	50.618	0.001	0.001	0.000	0.000	0.000	0.000
63	B	139	GLY	0	0.018	-0.004	47.433	-0.001	-0.001	0.000	0.000	0.000	0.000
64	B	140	GLY	0	0.027	0.011	47.598	0.002	0.002	0.000	0.000	0.000	0.000
65	B	141	HIS	0	0.077	0.036	48.426	0.001	0.001	0.000	0.000	0.000	0.000
66	B	142	ILE	0	0.038	0.087	50.175	-0.004	-0.004	0.000	0.000	0.000	0.000
67	B	143	LEU	0	-0.035	-0.022	44.955	-0.002	-0.002	0.000	0.000	0.000	0.000
68	B	144	GLN	0	-0.070	-0.039	49.193	-0.003	-0.003	0.000	0.000	0.000	0.000
69	B	145	SER	0	-0.093	-0.105	50.931	-0.004	-0.004	0.000	0.000	0.000	0.000
70	B	146	LEU	0	-0.087	-0.028	50.952	-0.006	-0.006	0.000	0.000	0.000	0.000
71	B	147	ASP	-1	-0.877	-0.931	52.976	0.136	0.136	0.000	0.000	0.000	0.000
72	B	148	GLY	0	-0.039	-0.033	51.165	-0.001	-0.001	0.000	0.000	0.000	0.000
73	B	149	PHE	0	-0.080	-0.016	46.076	0.004	0.004	0.000	0.000	0.000	0.000
74	B	150	VAL	0	0.043	0.009	46.715	-0.008	-0.008	0.000	0.000	0.000	0.000
75	B	151	PHE	0	-0.011	-0.021	43.744	0.012	0.012	0.000	0.000	0.000	0.000
76	B	152	ALA	0	0.005	0.005	43.107	-0.010	-0.010	0.000	0.000	0.000	0.000
77	B	153	LEU	0	-0.022	0.016	42.028	0.013	0.013	0.000	0.000	0.000	0.000
78	B	154	ASN	0	0.029	0.012	37.876	-0.009	-0.009	0.000	0.000	0.000	0.000
79	B	155	GLN	0	0.042	0.003	39.820	-0.004	-0.004	0.000	0.000	0.000	0.000
80	B	156	GLU	-1	-0.976	-0.990	36.864	0.215	0.215	0.000	0.000	0.000	0.000
81	B	157	GLY	0	0.087	0.039	41.107	-0.005	-0.005	0.000	0.000	0.000	0.000
82	B	158	LYS	1	0.859	0.933	33.619	-0.257	-0.257	0.000	0.000	0.000	0.000
83	B	159	PHE	0	0.042	0.009	38.085	-0.009	-0.009	0.000	0.000	0.000	0.000
84	B	160	LEU	0	-0.073	-0.047	37.156	0.018	0.018	0.000	0.000	0.000	0.000
85	B	161	TYR	0	0.008	-0.004	38.503	0.007	0.007	0.000	0.000	0.000	0.000
86	B	162	ILE	0	0.002	0.007	39.428	-0.010	-0.010	0.000	0.000	0.000	0.000
87	B	163	SER	0	0.071	0.045	40.700	0.011	0.011	0.000	0.000	0.000	0.000
88	B	164	GLU	-1	-0.858	-0.935	39.753	0.237	0.237	0.000	0.000	0.000	0.000
89	B	165	THR	0	0.028	0.028	41.730	0.004	0.004	0.000	0.000	0.000	0.000
90	B	166	VAL	0	-0.005	0.003	41.489	-0.008	-0.008	0.000	0.000	0.000	0.000
91	B	167	SER	0	-0.052	-0.035	41.250	-0.007	-0.007	0.000	0.000	0.000	0.000
92	B	168	ILE	0	0.003	0.002	43.239	-0.002	-0.002	0.000	0.000	0.000	0.000
93	B	169	TYR	0	0.030	0.029	46.826	-0.006	-0.006	0.000	0.000	0.000	0.000
94	B	170	LEU	0	-0.029	-0.031	44.445	-0.007	-0.007	0.000	0.000	0.000	0.000
95	B	171	GLY	0	0.025	0.016	43.219	0.001	0.001	0.000	0.000	0.000	0.000
96	B	172	LEU	0	-0.012	0.002	39.620	0.011	0.011	0.000	0.000	0.000	0.000
97	B	173	SER	0	0.039	0.021	34.967	-0.003	-0.003	0.000	0.000	0.000	0.000
98	B	174	GLN	0	0.052	0.009	36.952	0.010	0.010	0.000	0.000	0.000	0.000
99	B	175	VAL	0	-0.037	-0.024	31.471	0.004	0.004	0.000	0.000	0.000	0.000
100	B	176	GLU	-1	-0.931	-0.971	33.013	0.305	0.305	0.000	0.000	0.000	0.000
101	B	177	LEU	0	0.017	0.019	34.238	0.000	0.000	0.000	0.000	0.000	0.000
102	B	178	THR	0	0.009	0.012	34.001	-0.011	-0.011	0.000	0.000	0.000	0.000
103	B	179	GLY	0	-0.026	-0.036	33.190	0.023	0.023	0.000	0.000	0.000	0.000
104	B	180	SER	0	-0.029	-0.017	33.962	0.006	0.006	0.000	0.000	0.000	0.000
105	B	181	SER	0	-0.036	0.001	35.389	-0.016	-0.016	0.000	0.000	0.000	0.000
106	B	182	VAL	0	0.088	0.035	38.163	0.003	0.003	0.000	0.000	0.000	0.000
107	B	183	PHE	0	-0.014	-0.010	41.219	-0.003	-0.003	0.000	0.000	0.000	0.000
108	B	184	ASP	-1	-0.918	-0.942	36.126	0.231	0.231	0.000	0.000	0.000	0.000
109	B	185	TYR	0	-0.060	-0.046	35.908	0.005	0.005	0.000	0.000	0.000	0.000
110	B	186	ILE	0	-0.059	-0.019	41.836	-0.006	-0.006	0.000	0.000	0.000	0.000
111	B	187	HIS	0	0.000	-0.023	44.785	0.000	0.000	0.000	0.000	0.000	0.000
112	B	188	PRO	0	0.000	0.000	44.900	-0.003	-0.003	0.000	0.000	0.000	0.000
113	B	189	GLY	0	-0.009	-0.008	46.911	-0.004	-0.004	0.000	0.000	0.000	0.000
114	B	190	ASP	-1	-0.762	-0.881	49.686	0.121	0.121	0.000	0.000	0.000	0.000
115	B	191	HIS	0	-0.056	-0.044	43.375	-0.005	-0.005	0.000	0.000	0.000	0.000
116	B	192	SER	0	0.019	0.011	48.034	0.003	0.003	0.000	0.000	0.000	0.000
117	B	193	GLU	-1	-0.836	-0.915	50.622	0.113	0.113	0.000	0.000	0.000	0.000
118	B	194	VAL	0	0.018	0.005	46.997	0.000	0.000	0.000	0.000	0.000	0.000
119	B	195	LEU	0	-0.047	-0.041	45.130	0.002	0.002	0.000	0.000	0.000	0.000
120	B	196	GLU	-1	-0.980	-0.978	48.703	0.103	0.103	0.000	0.000	0.000	0.000
121	B	197	GLN	0	0.028	0.013	51.335	-0.001	-0.001	0.000	0.000	0.000	0.000
122	B	198	LEU	0	-0.008	-0.022	45.506	0.000	0.000	0.000	0.000	0.000	0.000
123	B	199	GLY	0	-0.028	0.000	49.250	0.000	0.000	0.000	0.000	0.000	0.000
124	B	200	LEU	0	-0.042	-0.014	44.384	0.000	0.000	0.000	0.000	0.000	0.000
125	B	244	GLN	0	-0.025	-0.030	55.383	0.000	0.000	0.000	0.000	0.000	0.000
126	B	245	GLU	-1	-0.809	-0.910	55.397	0.109	0.109	0.000	0.000	0.000	0.000
127	B	246	ARG	1	0.831	0.934	52.807	-0.114	-0.114	0.000	0.000	0.000	0.000
128	B	247	SER	0	0.047	-0.008	55.708	0.002	0.002	0.000	0.000	0.000	0.000
129	B	248	PHE	0	-0.006	0.031	50.138	-0.003	-0.003	0.000	0.000	0.000	0.000
130	B	249	PHE	0	0.029	0.008	54.899	0.004	0.004	0.000	0.000	0.000	0.000
131	B	250	VAL	0	0.045	0.024	49.157	-0.001	-0.001	0.000	0.000	0.000	0.000
132	B	251	ARG	1	0.912	0.979	50.270	-0.117	-0.117	0.000	0.000	0.000	0.000
133	B	252	MET	0	-0.003	0.006	44.419	0.004	0.004	0.000	0.000	0.000	0.000
134	B	253	LYS	1	0.950	0.971	40.550	-0.198	-0.198	0.000	0.000	0.000	0.000
135	B	254	SER	0	-0.023	-0.004	44.409	0.002	0.002	0.000	0.000	0.000	0.000
136	B	255	THR	0	-0.021	-0.018	41.115	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	256	LEU	0	-0.012	0.018	44.368	0.001	0.001	0.000	0.000	0.000	0.000
138	B	267	GLY	0	0.015	0.000	47.602	-0.002	-0.002	0.000	0.000	0.000	0.000
139	B	268	TYR	0	-0.025	-0.027	45.361	0.012	0.012	0.000	0.000	0.000	0.000
140	B	269	LYS	1	0.917	0.952	48.991	-0.166	-0.166	0.000	0.000	0.000	0.000
141	B	270	VAL	0	-0.011	0.010	50.710	0.003	0.003	0.000	0.000	0.000	0.000
142	B	271	ILE	0	-0.041	-0.021	48.965	0.001	0.001	0.000	0.000	0.000	0.000
143	B	272	HIS	0	0.019	0.008	52.288	-0.002	-0.002	0.000	0.000	0.000	0.000
144	B	273	VAL	0	-0.009	-0.002	50.113	0.005	0.005	0.000	0.000	0.000	0.000
145	B	274	THR	0	-0.024	-0.003	52.856	-0.008	-0.008	0.000	0.000	0.000	0.000
146	B	275	GLY	0	0.048	0.005	52.380	0.006	0.006	0.000	0.000	0.000	0.000
147	B	276	ARG	1	0.834	0.907	51.963	-0.122	-0.122	0.000	0.000	0.000	0.000
148	B	277	LEU	0	0.005	0.015	49.300	0.005	0.005	0.000	0.000	0.000	0.000
149	B	278	ARG	1	0.895	0.965	45.603	-0.153	-0.153	0.000	0.000	0.000	0.000
150	B	279	ALA	0	0.068	0.045	51.014	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	280	ARG	1	0.932	0.959	49.277	-0.111	-0.111	0.000	0.000	0.000	0.000
152	B	281	ALA	0	-0.040	-0.014	45.939	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	282	LEU	0	-0.056	-0.007	45.224	0.006	0.006	0.000	0.000	0.000	0.000
154	B	283	GLY	0	0.005	-0.013	45.262	0.006	0.006	0.000	0.000	0.000	0.000
155	B	284	LEU	0	-0.022	-0.007	45.940	-0.006	-0.006	0.000	0.000	0.000	0.000
156	B	285	VAL	0	-0.032	-0.022	46.456	0.009	0.009	0.000	0.000	0.000	0.000
157	B	286	ALA	0	-0.008	-0.018	48.320	-0.009	-0.009	0.000	0.000	0.000	0.000
158	B	287	LEU	0	0.007	0.022	49.126	0.007	0.007	0.000	0.000	0.000	0.000
159	B	288	GLY	0	-0.007	0.003	49.784	-0.005	-0.005	0.000	0.000	0.000	0.000
160	B	289	HIS	0	0.066	0.028	50.754	0.003	0.003	0.000	0.000	0.000	0.000
161	B	290	THR	0	-0.011	-0.012	50.861	0.000	0.000	0.000	0.000	0.000	0.000
162	B	291	LEU	0	-0.027	0.012	53.460	-0.004	-0.004	0.000	0.000	0.000	0.000
163	B	292	PRO	0	0.096	0.060	56.701	0.002	0.002	0.000	0.000	0.000	0.000
164	B	293	PRO	0	-0.013	-0.018	56.943	0.000	0.000	0.000	0.000	0.000	0.000
165	B	294	ALA	0	-0.017	-0.004	59.948	-0.004	-0.004	0.000	0.000	0.000	0.000
166	B	295	PRO	0	-0.019	-0.052	58.692	-0.004	-0.004	0.000	0.000	0.000	0.000
167	B	296	LEU	0	0.021	0.033	59.257	0.002	0.002	0.000	0.000	0.000	0.000
168	B	297	ALA	0	-0.009	-0.004	59.962	-0.003	-0.003	0.000	0.000	0.000	0.000
169	B	298	GLU	-1	-0.931	-0.963	56.966	0.125	0.125	0.000	0.000	0.000	0.000
170	B	299	LEU	0	-0.025	-0.022	61.864	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	300	PRO	0	-0.020	0.011	62.253	-0.003	-0.003	0.000	0.000	0.000	0.000
172	B	301	LEU	0	0.005	0.004	65.381	0.000	0.000	0.000	0.000	0.000	0.000
173	B	302	HIS	0	0.086	0.026	67.703	-0.001	-0.001	0.000	0.000	0.000	0.000
174	B	303	GLY	0	0.028	0.015	70.307	-0.002	-0.002	0.000	0.000	0.000	0.000
175	B	304	HIS	0	-0.040	-0.043	72.189	-0.002	-0.002	0.000	0.000	0.000	0.000
176	B	305	MET	0	-0.022	-0.002	66.440	0.002	0.002	0.000	0.000	0.000	0.000
177	B	306	ILE	0	-0.010	0.031	71.919	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	307	VAL	0	0.028	0.022	69.625	0.002	0.002	0.000	0.000	0.000	0.000
179	B	308	PHE	0	-0.021	-0.018	71.710	-0.003	-0.003	0.000	0.000	0.000	0.000
180	B	309	ARG	1	0.940	0.976	71.168	-0.070	-0.070	0.000	0.000	0.000	0.000
181	B	310	LEU	0	0.015	0.018	70.897	-0.003	-0.003	0.000	0.000	0.000	0.000
182	B	311	SER	0	0.015	-0.029	71.475	0.002	0.002	0.000	0.000	0.000	0.000
183	B	312	LEU	0	0.048	0.017	66.566	0.001	0.001	0.000	0.000	0.000	0.000
184	B	313	GLY	0	0.001	0.005	69.857	0.001	0.001	0.000	0.000	0.000	0.000
185	B	314	LEU	0	0.008	0.003	69.637	-0.001	-0.001	0.000	0.000	0.000	0.000
186	B	315	THR	0	0.020	0.046	73.193	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	316	ILE	0	0.008	-0.001	75.608	0.002	0.002	0.000	0.000	0.000	0.000
188	B	317	LEU	0	-0.040	-0.019	73.870	-0.002	-0.002	0.000	0.000	0.000	0.000
189	B	318	ALA	0	-0.029	-0.028	75.952	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	319	CYS	0	-0.011	0.009	76.097	0.002	0.002	0.000	0.000	0.000	0.000
191	B	320	GLU	-1	-0.838	-0.930	73.558	0.076	0.076	0.000	0.000	0.000	0.000
192	B	321	SER	0	0.028	-0.023	77.702	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	322	ARG	1	0.966	0.994	72.769	-0.079	-0.079	0.000	0.000	0.000	0.000
194	B	323	VAL	0	-0.047	-0.011	78.622	0.000	0.000	0.000	0.000	0.000	0.000
195	B	324	SER	0	0.026	0.000	79.519	0.000	0.000	0.000	0.000	0.000	0.000
196	B	325	ASP	-1	-0.939	-0.949	79.657	0.065	0.065	0.000	0.000	0.000	0.000
197	B	326	HIS	1	0.759	0.870	76.477	-0.071	-0.071	0.000	0.000	0.000	0.000
198	B	327	MET	0	-0.029	-0.009	76.894	0.000	0.000	0.000	0.000	0.000	0.000
199	B	328	ASP	-1	-0.835	-0.920	82.351	0.056	0.056	0.000	0.000	0.000	0.000
200	B	329	MET	0	-0.046	0.002	82.774	-0.001	-0.001	0.000	0.000	0.000	0.000
201	B	330	GLY	0	0.065	0.037	83.798	0.001	0.001	0.000	0.000	0.000	0.000
202	B	331	PRO	0	-0.040	-0.031	80.948	-0.001	-0.001	0.000	0.000	0.000	0.000
203	B	332	SER	0	0.021	0.010	82.786	0.000	0.000	0.000	0.000	0.000	0.000
204	B	333	GLU	-1	-0.930	-0.970	85.865	0.053	0.053	0.000	0.000	0.000	0.000
205	B	334	LEU	0	-0.011	-0.008	79.667	0.000	0.000	0.000	0.000	0.000	0.000
206	B	335	VAL	0	-0.019	-0.012	80.103	0.001	0.001	0.000	0.000	0.000	0.000
207	B	336	GLY	0	-0.028	-0.006	80.835	-0.002	-0.002	0.000	0.000	0.000	0.000
208	B	337	ARG	1	0.883	0.968	81.705	-0.055	-0.055	0.000	0.000	0.000	0.000
209	B	338	SER	0	0.041	0.001	77.039	0.002	0.002	0.000	0.000	0.000	0.000
210	B	339	CYS	0	0.035	0.019	74.413	-0.001	-0.001	0.000	0.000	0.000	0.000
211	B	340	TYR	0	-0.043	-0.058	70.939	0.000	0.000	0.000	0.000	0.000	0.000
212	B	341	GLN	0	-0.033	-0.014	76.941	-0.001	-0.001	0.000	0.000	0.000	0.000
213	B	342	PHE	0	0.042	0.017	78.433	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	343	VAL	0	-0.041	-0.002	74.055	0.001	0.001	0.000	0.000	0.000	0.000
215	B	344	HIS	0	0.085	0.049	77.050	-0.001	-0.001	0.000	0.000	0.000	0.000
216	B	345	GLY	0	0.062	0.025	77.028	0.001	0.001	0.000	0.000	0.000	0.000
217	B	346	GLN	0	-0.063	-0.042	75.771	-0.001	-0.001	0.000	0.000	0.000	0.000
218	B	347	ASP	-1	-0.779	-0.892	72.611	0.071	0.071	0.000	0.000	0.000	0.000
219	B	348	ALA	0	0.047	0.040	72.350	0.002	0.002	0.000	0.000	0.000	0.000
220	B	349	THR	0	0.003	-0.008	70.883	0.002	0.002	0.000	0.000	0.000	0.000
221	B	350	ARG	1	0.848	0.901	67.819	-0.076	-0.076	0.000	0.000	0.000	0.000
222	B	351	ILE	0	0.025	0.012	67.746	0.003	0.003	0.000	0.000	0.000	0.000
223	B	352	ARG	1	0.982	0.995	68.673	-0.068	-0.068	0.000	0.000	0.000	0.000
224	B	353	GLN	0	-0.003	0.001	62.310	-0.002	-0.002	0.000	0.000	0.000	0.000
225	B	354	SER	0	0.033	0.004	64.107	0.002	0.002	0.000	0.000	0.000	0.000
226	B	355	HIS	0	0.008	0.029	64.440	0.001	0.001	0.000	0.000	0.000	0.000
227	B	356	LEU	0	-0.039	-0.024	63.663	0.000	0.000	0.000	0.000	0.000	0.000
228	B	357	ASP	-1	-0.853	-0.937	60.132	0.100	0.100	0.000	0.000	0.000	0.000
229	B	358	LEU	0	-0.084	-0.029	60.484	0.003	0.003	0.000	0.000	0.000	0.000
230	B	359	LEU	0	-0.076	-0.048	62.193	0.001	0.001	0.000	0.000	0.000	0.000
231	B	360	ASP	-1	-0.957	-0.955	57.786	0.104	0.104	0.000	0.000	0.000	0.000
232	B	361	LYS	1	0.873	0.939	54.795	-0.105	-0.105	0.000	0.000	0.000	0.000
233	B	362	GLY	0	-0.011	0.009	57.041	0.004	0.004	0.000	0.000	0.000	0.000
234	B	363	GLN	0	-0.048	-0.073	56.352	-0.003	-0.003	0.000	0.000	0.000	0.000
235	B	364	VAL	0	-0.041	0.000	59.544	0.001	0.001	0.000	0.000	0.000	0.000
236	B	365	VAL	0	0.006	0.006	60.423	-0.001	-0.001	0.000	0.000	0.000	0.000
237	B	366	THR	0	-0.016	-0.017	62.703	0.000	0.000	0.000	0.000	0.000	0.000
238	B	367	GLY	0	0.028	0.009	64.824	0.003	0.003	0.000	0.000	0.000	0.000
239	B	368	TYR	0	0.034	0.025	64.797	-0.002	-0.002	0.000	0.000	0.000	0.000
240	B	369	TYR	0	-0.039	0.004	69.348	-0.002	-0.002	0.000	0.000	0.000	0.000
241	B	370	ARG	1	0.875	0.946	72.337	-0.066	-0.066	0.000	0.000	0.000	0.000
242	B	371	TRP	0	0.003	0.001	74.701	0.000	0.000	0.000	0.000	0.000	0.000
243	B	372	LEU	0	-0.036	-0.013	77.918	0.000	0.000	0.000	0.000	0.000	0.000
244	B	373	GLN	0	-0.013	-0.004	81.003	0.000	0.000	0.000	0.000	0.000	0.000
245	B	374	ARG	1	0.981	0.996	84.099	-0.050	-0.050	0.000	0.000	0.000	0.000
246	B	375	ALA	0	-0.044	-0.010	87.379	-0.001	-0.001	0.000	0.000	0.000	0.000
247	B	376	GLY	0	0.106	0.018	87.595	-0.001	-0.001	0.000	0.000	0.000	0.000
248	B	377	GLY	0	-0.020	0.017	84.172	0.001	0.001	0.000	0.000	0.000	0.000
249	B	378	PHE	0	-0.036	-0.051	79.039	0.000	0.000	0.000	0.000	0.000	0.000
250	B	379	VAL	0	0.033	0.020	77.238	0.000	0.000	0.000	0.000	0.000	0.000
251	B	380	TRP	0	-0.028	-0.009	72.538	0.001	0.001	0.000	0.000	0.000	0.000
252	B	381	LEU	0	0.002	0.000	72.181	0.001	0.001	0.000	0.000	0.000	0.000
253	B	382	GLN	0	-0.032	-0.019	63.638	0.001	0.001	0.000	0.000	0.000	0.000
254	B	383	SER	0	0.012	0.010	67.458	-0.001	-0.001	0.000	0.000	0.000	0.000
255	B	384	VAL	0	0.017	0.016	61.701	0.002	0.002	0.000	0.000	0.000	0.000
256	B	385	ALA	0	-0.005	-0.006	63.604	-0.003	-0.003	0.000	0.000	0.000	0.000
257	B	386	THR	0	0.006	-0.001	61.175	0.002	0.002	0.000	0.000	0.000	0.000
258	B	387	VAL	0	-0.011	0.000	62.127	-0.004	-0.004	0.000	0.000	0.000	0.000
259	B	388	ALA	0	-0.058	-0.113	62.524	0.002	0.002	0.000	0.000	0.000	0.000
260	B	397	HIS	0	0.028	0.075	65.190	0.003	0.003	0.000	0.000	0.000	0.000
261	B	398	HIS	0	-0.021	-0.013	67.043	-0.005	-0.005	0.000	0.000	0.000	0.000
262	B	399	VAL	0	0.036	0.041	66.886	0.003	0.003	0.000	0.000	0.000	0.000
263	B	400	LEU	0	0.004	0.013	65.655	-0.003	-0.003	0.000	0.000	0.000	0.000
264	B	401	TRP	0	0.005	0.003	66.750	0.004	0.004	0.000	0.000	0.000	0.000
265	B	402	VAL	0	0.048	0.014	66.306	-0.003	-0.003	0.000	0.000	0.000	0.000
266	B	403	SER	0	-0.016	-0.016	68.107	0.001	0.001	0.000	0.000	0.000	0.000
267	B	404	HIS	0	0.051	0.026	65.168	-0.003	-0.003	0.000	0.000	0.000	0.000
268	B	405	VAL	0	-0.017	-0.023	70.120	-0.001	-0.001	0.000	0.000	0.000	0.000
269	B	406	LEU	0	-0.048	-0.021	68.826	0.001	0.001	0.000	0.000	0.000	0.000
270	B	407	SER	0	-0.020	-0.018	72.836	0.001	0.001	0.000	0.000	0.000	0.000
271	B	408	ASN	0	0.002	0.010	76.374	0.001	0.001	0.000	0.000	0.000	0.000
272	B	409	ALA	0	0.035	0.019	79.906	0.000	0.000	0.000	0.000	0.000	0.000
273	B	410	GLU	-1	-0.883	-0.945	78.346	0.065	0.065	0.000	0.000	0.000	0.000
274	B	411	GLY	0	0.004	-0.009	82.690	-0.001	-0.001	0.000	0.000	0.000	0.000
275	B	412	SER	0	0.000	-0.017	85.582	0.000	0.000	0.000	0.000	0.000	0.000
276	B	413	GLN	0	-0.043	-0.005	87.423	-0.002	-0.002	0.000	0.000	0.000	0.000
277	B	414	THR	0	-0.006	-0.002	87.643	-0.001	-0.001	0.000	0.000	0.000	0.000
278	B	415	PRO	0	0.038	0.022	88.084	0.001	0.001	0.000	0.000	0.000	0.000
279	B	416	LEU	0	-0.086	-0.056	83.409	0.000	0.000	0.000	0.000	0.000	0.000
280	B	417	ASP	-1	-0.849	-0.932	84.210	0.052	0.052	0.000	0.000	0.000	0.000
281	B	418	ALA	0	0.007	0.002	86.789	-0.001	-0.001	0.000	0.000	0.000	0.000
282	B	419	PHE	0	-0.063	-0.040	83.537	-0.001	-0.001	0.000	0.000	0.000	0.000
283	B	420	GLN	0	-0.038	0.001	85.281	-0.001	-0.001	0.000	0.000	0.000	0.000
284	B	421	LEU	0	0.009	-0.001	89.606	-0.001	-0.001	0.000	0.000	0.000	0.000
285	B	422	PRO	0	-0.033	-0.002	93.281	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:52:ASN)