FMO DATABASE

FMODB ID: LJ529

Calculation Name: 3BH0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BH0

Chain ID: A

ChEMBL ID:

UniProt ID: Q38152

Base Structure: X-ray

Registration Date: 2023-06-21

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	284
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4000728.720885
FMO2-HF: Nuclear repulsion	3888152.415412
FMO2-HF: Total energy	-112576.305474
FMO2-MP2: Total energy	-112905.419252

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:153:ASP)

Summations of interaction energy for fragment #1(A:153:ASP)

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.
15.491	17.824	0.52	-1.103	-1.749	0.005

Interaction energy analysis for fragmet #1(A:153:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -1.038 / q_NPA : -1.028

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	155	GLY	0	-0.013	-0.014	3.063	9.924	12.232	0.521	-1.100	-1.728	0.005
4	A	156	SER	0	-0.014	-0.002	5.475	-7.144	-7.119	-0.001	-0.003	-0.021	0.000
5	A	157	ILE	0	0.012	-0.008	7.198	2.543	2.543	0.000	0.000	0.000	0.000
6	A	158	ASP	-1	-0.915	-0.949	9.901	22.810	22.810	0.000	0.000	0.000	0.000
7	A	159	GLU	-1	-0.932	-0.985	9.327	28.767	28.767	0.000	0.000	0.000	0.000
8	A	160	ALA	0	-0.015	-0.004	9.908	-1.016	-1.016	0.000	0.000	0.000	0.000
9	A	161	LEU	0	-0.050	-0.025	11.808	-1.994	-1.994	0.000	0.000	0.000	0.000
10	A	162	VAL	0	-0.008	-0.007	14.449	-1.544	-1.544	0.000	0.000	0.000	0.000
11	A	163	THR	0	0.073	0.034	13.866	-0.427	-0.427	0.000	0.000	0.000	0.000
12	A	164	VAL	0	-0.046	-0.012	15.057	-0.998	-0.998	0.000	0.000	0.000	0.000
13	A	165	TYR	0	-0.054	-0.031	17.555	-0.930	-0.930	0.000	0.000	0.000	0.000
14	A	166	GLU	-1	-0.896	-0.946	19.074	16.384	16.384	0.000	0.000	0.000	0.000
15	A	167	GLU	-1	-0.999	-0.998	17.298	17.626	17.626	0.000	0.000	0.000	0.000
16	A	168	ILE	0	-0.068	-0.032	21.541	-0.683	-0.683	0.000	0.000	0.000	0.000
17	A	169	GLU	-1	-0.913	-0.964	23.925	12.114	12.114	0.000	0.000	0.000	0.000
18	A	170	SER	0	-0.114	-0.054	23.837	-0.527	-0.527	0.000	0.000	0.000	0.000
19	A	171	ALA	0	-0.052	-0.008	25.689	-0.279	-0.279	0.000	0.000	0.000	0.000
20	A	172	ASP	-1	-0.859	-0.927	27.233	10.449	10.449	0.000	0.000	0.000	0.000
21	A	173	GLY	0	-0.012	-0.002	29.875	-0.426	-0.426	0.000	0.000	0.000	0.000
22	A	174	ASN	0	-0.096	-0.056	29.964	-0.455	-0.455	0.000	0.000	0.000	0.000
23	A	175	ILE	0	-0.056	-0.034	28.387	0.317	0.317	0.000	0.000	0.000	0.000
24	A	176	THR	0	0.053	0.042	22.040	0.133	0.133	0.000	0.000	0.000	0.000
25	A	177	GLY	0	-0.086	-0.056	22.904	0.335	0.335	0.000	0.000	0.000	0.000
26	A	178	VAL	0	-0.041	-0.037	22.950	-0.409	-0.409	0.000	0.000	0.000	0.000
27	A	179	PRO	0	0.017	0.043	25.581	0.069	0.069	0.000	0.000	0.000	0.000
28	A	180	SER	0	-0.011	-0.047	29.187	-0.163	-0.163	0.000	0.000	0.000	0.000
29	A	181	GLY	0	-0.008	-0.012	31.140	-0.266	-0.266	0.000	0.000	0.000	0.000
30	A	182	PHE	0	-0.070	-0.045	33.911	-0.429	-0.429	0.000	0.000	0.000	0.000
31	A	183	THR	0	0.087	0.034	34.585	0.250	0.250	0.000	0.000	0.000	0.000
32	A	184	GLU	-1	-0.859	-0.947	34.721	8.804	8.804	0.000	0.000	0.000	0.000
33	A	185	LEU	0	-0.038	-0.009	31.051	0.049	0.049	0.000	0.000	0.000	0.000
34	A	186	ASP	-1	-0.772	-0.865	30.235	10.805	10.805	0.000	0.000	0.000	0.000
35	A	187	ARG	1	0.961	0.995	30.283	-8.454	-8.454	0.000	0.000	0.000	0.000
36	A	188	MET	0	-0.091	-0.027	31.328	0.114	0.114	0.000	0.000	0.000	0.000
37	A	189	THR	0	0.002	-0.005	26.567	0.374	0.374	0.000	0.000	0.000	0.000
38	A	190	TYR	0	0.041	0.029	25.925	0.585	0.585	0.000	0.000	0.000	0.000
39	A	191	GLY	0	0.022	0.016	26.000	0.354	0.354	0.000	0.000	0.000	0.000
40	A	192	TYR	0	-0.042	-0.044	23.499	0.495	0.495	0.000	0.000	0.000	0.000
41	A	193	LYS	1	0.932	0.952	18.801	-13.680	-13.680	0.000	0.000	0.000	0.000
42	A	194	ARG	1	0.973	0.991	16.104	-18.316	-18.316	0.000	0.000	0.000	0.000
43	A	195	ARG	1	1.028	1.025	14.851	-18.145	-18.145	0.000	0.000	0.000	0.000
44	A	196	ASN	0	-0.043	-0.020	16.444	-0.465	-0.465	0.000	0.000	0.000	0.000
45	A	197	PHE	0	0.025	0.008	20.016	-0.053	-0.053	0.000	0.000	0.000	0.000
46	A	198	VAL	0	0.008	-0.009	21.843	-0.131	-0.131	0.000	0.000	0.000	0.000
47	A	199	LEU	0	0.006	-0.002	25.478	-0.119	-0.119	0.000	0.000	0.000	0.000
48	A	200	ILE	0	0.034	0.039	28.546	-0.220	-0.220	0.000	0.000	0.000	0.000
49	A	201	ALA	0	-0.004	-0.009	32.039	-0.099	-0.099	0.000	0.000	0.000	0.000
50	A	202	ALA	0	0.025	-0.002	34.480	-0.146	-0.146	0.000	0.000	0.000	0.000
51	A	203	ARG	1	0.853	0.934	38.282	-7.478	-7.478	0.000	0.000	0.000	0.000
52	A	204	PRO	0	-0.019	-0.025	41.494	0.075	0.075	0.000	0.000	0.000	0.000
53	A	205	SER	0	0.010	0.006	43.360	-0.075	-0.075	0.000	0.000	0.000	0.000
54	A	206	MET	0	-0.001	0.037	41.160	-0.160	-0.160	0.000	0.000	0.000	0.000
55	A	207	GLY	0	0.053	0.031	41.690	0.023	0.023	0.000	0.000	0.000	0.000
56	A	208	LYS	1	0.907	0.961	35.656	-8.564	-8.564	0.000	0.000	0.000	0.000
57	A	209	THR	0	0.048	0.023	36.709	0.136	0.136	0.000	0.000	0.000	0.000
58	A	210	ALA	0	-0.044	-0.020	37.516	0.117	0.117	0.000	0.000	0.000	0.000
59	A	211	PHE	0	0.039	0.027	33.526	0.031	0.031	0.000	0.000	0.000	0.000
60	A	212	ALA	0	0.019	0.006	33.116	0.185	0.185	0.000	0.000	0.000	0.000
61	A	213	LEU	0	-0.015	-0.028	33.698	0.163	0.163	0.000	0.000	0.000	0.000
62	A	214	LYS	1	0.864	0.941	35.791	-8.111	-8.111	0.000	0.000	0.000	0.000
63	A	215	GLN	0	0.039	0.012	30.728	0.354	0.354	0.000	0.000	0.000	0.000
64	A	216	ALA	0	-0.013	-0.010	31.166	0.196	0.196	0.000	0.000	0.000	0.000
65	A	217	LYS	1	0.850	0.928	32.045	-8.202	-8.202	0.000	0.000	0.000	0.000
66	A	218	ASN	0	0.021	0.005	33.584	-0.196	-0.196	0.000	0.000	0.000	0.000
67	A	219	MET	0	-0.035	0.002	28.178	0.222	0.222	0.000	0.000	0.000	0.000
68	A	220	SER	0	0.011	-0.002	29.705	0.159	0.159	0.000	0.000	0.000	0.000
69	A	221	ASP	-1	-0.873	-0.929	31.473	8.948	8.948	0.000	0.000	0.000	0.000
70	A	222	ASN	0	-0.100	-0.045	28.717	0.193	0.193	0.000	0.000	0.000	0.000
71	A	223	ASP	-1	-0.882	-0.936	29.175	10.983	10.983	0.000	0.000	0.000	0.000
72	A	224	ASP	-1	-0.813	-0.894	25.079	13.114	13.114	0.000	0.000	0.000	0.000
73	A	225	VAL	0	-0.048	-0.040	24.674	-0.414	-0.414	0.000	0.000	0.000	0.000
74	A	226	VAL	0	0.032	0.014	25.518	0.454	0.454	0.000	0.000	0.000	0.000
75	A	227	ASN	0	-0.051	-0.043	24.617	-0.574	-0.574	0.000	0.000	0.000	0.000
76	A	228	LEU	0	0.004	0.005	27.587	0.173	0.173	0.000	0.000	0.000	0.000
77	A	229	HIS	0	-0.056	-0.038	26.497	0.074	0.074	0.000	0.000	0.000	0.000
78	A	230	SER	0	-0.011	-0.025	30.387	-0.065	-0.065	0.000	0.000	0.000	0.000
79	A	231	LEU	0	-0.025	0.014	30.742	-0.115	-0.115	0.000	0.000	0.000	0.000
80	A	232	GLU	-1	-0.899	-0.937	35.050	7.958	7.958	0.000	0.000	0.000	0.000
81	A	233	MET	0	-0.028	-0.005	37.829	-0.228	-0.228	0.000	0.000	0.000	0.000
82	A	234	GLY	0	0.079	0.037	38.006	0.198	0.198	0.000	0.000	0.000	0.000
83	A	235	LYS	1	0.968	0.970	36.113	-8.760	-8.760	0.000	0.000	0.000	0.000
84	A	236	LYS	1	0.923	0.960	38.738	-7.260	-7.260	0.000	0.000	0.000	0.000
85	A	237	GLU	-1	-0.913	-0.957	41.701	7.288	7.288	0.000	0.000	0.000	0.000
86	A	238	ASN	0	0.018	-0.002	37.151	0.009	0.009	0.000	0.000	0.000	0.000
87	A	239	ILE	0	0.035	0.012	38.777	-0.030	-0.030	0.000	0.000	0.000	0.000
88	A	240	LYS	1	0.951	0.972	40.820	-6.963	-6.963	0.000	0.000	0.000	0.000
89	A	241	ARG	1	0.964	0.994	40.863	-7.804	-7.804	0.000	0.000	0.000	0.000
90	A	242	LEU	0	0.034	0.034	36.609	-0.077	-0.077	0.000	0.000	0.000	0.000
91	A	243	ILE	0	0.006	0.003	40.823	-0.066	-0.066	0.000	0.000	0.000	0.000
92	A	244	VAL	0	-0.087	-0.046	44.055	-0.098	-0.098	0.000	0.000	0.000	0.000
93	A	245	THR	0	0.005	-0.009	41.380	-0.100	-0.100	0.000	0.000	0.000	0.000
94	A	246	ALA	0	-0.025	0.000	41.632	-0.048	-0.048	0.000	0.000	0.000	0.000
95	A	247	GLY	0	0.020	0.006	43.362	-0.073	-0.073	0.000	0.000	0.000	0.000
96	A	248	SER	0	-0.022	-0.003	46.728	-0.148	-0.148	0.000	0.000	0.000	0.000
97	A	249	ILE	0	-0.029	-0.002	48.603	-0.203	-0.203	0.000	0.000	0.000	0.000
98	A	250	ASN	0	0.084	0.027	49.743	0.031	0.031	0.000	0.000	0.000	0.000
99	A	251	ALA	0	0.064	0.012	49.094	-0.041	-0.041	0.000	0.000	0.000	0.000
100	A	252	GLN	0	0.005	-0.010	50.782	-0.056	-0.056	0.000	0.000	0.000	0.000
101	A	253	LYS	1	0.975	0.995	54.199	-5.598	-5.598	0.000	0.000	0.000	0.000
102	A	254	ILE	0	-0.014	-0.012	48.745	-0.045	-0.045	0.000	0.000	0.000	0.000
103	A	255	LYS	1	0.877	0.970	51.368	-6.158	-6.158	0.000	0.000	0.000	0.000
104	A	256	ALA	0	-0.002	-0.025	52.426	0.043	0.043	0.000	0.000	0.000	0.000
105	A	257	ALA	0	0.025	0.024	55.320	0.033	0.033	0.000	0.000	0.000	0.000
106	A	258	ARG	1	0.928	0.980	51.657	-6.098	-6.098	0.000	0.000	0.000	0.000
107	A	259	ARG	1	0.885	0.924	56.489	-5.479	-5.479	0.000	0.000	0.000	0.000
108	A	260	ASP	-1	-0.813	-0.912	59.136	5.205	5.205	0.000	0.000	0.000	0.000
109	A	261	PHE	0	-0.052	-0.021	58.686	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	262	ALA	0	-0.084	-0.029	56.804	0.058	0.058	0.000	0.000	0.000	0.000
111	A	263	SER	0	0.044	0.036	58.504	-0.076	-0.076	0.000	0.000	0.000	0.000
112	A	264	GLU	-1	-0.890	-0.947	58.622	5.341	5.341	0.000	0.000	0.000	0.000
113	A	265	ASP	-1	-0.910	-0.957	53.953	5.884	5.884	0.000	0.000	0.000	0.000
114	A	266	TRP	0	-0.046	-0.048	53.037	0.230	0.230	0.000	0.000	0.000	0.000
115	A	267	GLY	0	0.029	0.022	52.542	0.084	0.084	0.000	0.000	0.000	0.000
116	A	268	LYS	1	0.980	0.991	50.055	-6.068	-6.068	0.000	0.000	0.000	0.000
117	A	269	LEU	0	-0.028	-0.004	48.485	0.145	0.145	0.000	0.000	0.000	0.000
118	A	270	SER	0	-0.011	-0.004	47.666	0.197	0.197	0.000	0.000	0.000	0.000
119	A	271	MET	0	0.027	0.031	46.239	0.148	0.148	0.000	0.000	0.000	0.000
120	A	272	ALA	0	0.022	-0.008	44.339	0.173	0.173	0.000	0.000	0.000	0.000
121	A	273	ILE	0	-0.060	-0.049	43.040	0.185	0.185	0.000	0.000	0.000	0.000
122	A	274	GLY	0	0.001	0.012	42.629	0.145	0.145	0.000	0.000	0.000	0.000
123	A	275	GLU	-1	-0.877	-0.953	40.198	8.082	8.082	0.000	0.000	0.000	0.000
124	A	276	ILE	0	-0.065	-0.033	38.205	0.237	0.237	0.000	0.000	0.000	0.000
125	A	277	SER	0	-0.040	-0.008	37.560	0.201	0.201	0.000	0.000	0.000	0.000
126	A	278	ASN	0	-0.076	-0.027	37.001	0.061	0.061	0.000	0.000	0.000	0.000
127	A	279	SER	0	0.031	0.023	34.571	0.160	0.160	0.000	0.000	0.000	0.000
128	A	280	ASN	0	-0.043	-0.023	29.228	0.099	0.099	0.000	0.000	0.000	0.000
129	A	281	ILE	0	0.024	0.028	29.882	0.387	0.387	0.000	0.000	0.000	0.000
130	A	282	ASN	0	-0.058	-0.024	28.246	-0.505	-0.505	0.000	0.000	0.000	0.000
131	A	283	ILE	0	0.006	-0.014	31.176	0.016	0.016	0.000	0.000	0.000	0.000
132	A	284	PHE	0	-0.067	-0.052	27.868	-0.056	-0.056	0.000	0.000	0.000	0.000
133	A	285	ASP	-1	-0.837	-0.936	32.006	8.710	8.710	0.000	0.000	0.000	0.000
134	A	286	LYS	1	0.894	0.973	32.253	-9.922	-9.922	0.000	0.000	0.000	0.000
135	A	287	ALA	0	0.084	0.036	34.075	0.208	0.208	0.000	0.000	0.000	0.000
136	A	288	GLY	0	0.050	0.044	33.989	0.066	0.066	0.000	0.000	0.000	0.000
137	A	289	GLN	0	-0.023	-0.037	28.959	0.571	0.571	0.000	0.000	0.000	0.000
138	A	290	SER	0	0.102	0.081	26.492	0.161	0.161	0.000	0.000	0.000	0.000
139	A	291	VAL	0	0.098	0.024	21.238	0.011	0.011	0.000	0.000	0.000	0.000
140	A	292	ASN	0	-0.015	-0.001	21.545	0.374	0.374	0.000	0.000	0.000	0.000
141	A	293	TYR	0	-0.012	-0.014	22.812	0.248	0.248	0.000	0.000	0.000	0.000
142	A	294	ILE	0	0.051	0.017	23.028	0.059	0.059	0.000	0.000	0.000	0.000
143	A	295	TRP	0	0.054	0.037	14.222	-0.497	-0.497	0.000	0.000	0.000	0.000
144	A	296	SER	0	-0.067	-0.032	20.193	0.424	0.424	0.000	0.000	0.000	0.000
145	A	297	LYS	1	0.885	0.949	22.045	-11.195	-11.195	0.000	0.000	0.000	0.000
146	A	298	THR	0	0.077	0.029	19.411	-0.287	-0.287	0.000	0.000	0.000	0.000
147	A	299	ARG	1	0.965	1.001	15.735	-18.481	-18.481	0.000	0.000	0.000	0.000
148	A	300	GLN	0	-0.076	-0.041	19.267	-0.538	-0.538	0.000	0.000	0.000	0.000
149	A	301	THR	0	0.013	0.018	22.579	-0.500	-0.500	0.000	0.000	0.000	0.000
150	A	302	LYS	1	0.949	0.965	14.370	-21.093	-21.093	0.000	0.000	0.000	0.000
151	A	303	ARG	1	0.926	0.964	19.889	-13.907	-13.907	0.000	0.000	0.000	0.000
152	A	304	LYS	1	0.856	0.931	20.895	-11.908	-11.908	0.000	0.000	0.000	0.000
153	A	305	ASN	0	-0.023	-0.010	22.733	-0.925	-0.925	0.000	0.000	0.000	0.000
154	A	306	PRO	0	0.042	0.016	21.441	0.530	0.530	0.000	0.000	0.000	0.000
155	A	307	GLY	0	0.026	0.029	20.039	0.696	0.696	0.000	0.000	0.000	0.000
156	A	308	LYS	1	0.847	0.949	21.113	-11.647	-11.647	0.000	0.000	0.000	0.000
157	A	309	ARG	1	0.858	0.925	20.179	-12.622	-12.622	0.000	0.000	0.000	0.000
158	A	310	VAL	0	-0.024	-0.009	20.468	-0.664	-0.664	0.000	0.000	0.000	0.000
159	A	311	ILE	0	0.013	0.002	21.481	0.522	0.522	0.000	0.000	0.000	0.000
160	A	312	VAL	0	-0.036	-0.028	21.843	-0.536	-0.536	0.000	0.000	0.000	0.000
161	A	313	MET	0	0.018	0.024	24.569	-0.064	-0.064	0.000	0.000	0.000	0.000
162	A	314	ILE	0	-0.008	-0.019	24.895	-0.131	-0.131	0.000	0.000	0.000	0.000
163	A	315	ASP	-1	-0.942	-0.971	29.242	8.865	8.865	0.000	0.000	0.000	0.000
164	A	316	TYR	0	-0.032	-0.037	32.378	-0.107	-0.107	0.000	0.000	0.000	0.000
165	A	317	LEU	0	0.040	0.025	27.131	0.006	0.006	0.000	0.000	0.000	0.000
166	A	318	GLN	0	-0.032	-0.036	30.572	0.076	0.076	0.000	0.000	0.000	0.000
167	A	319	LEU	0	0.042	0.027	33.119	-0.239	-0.239	0.000	0.000	0.000	0.000
168	A	320	LEU	0	-0.075	-0.016	26.934	0.021	0.021	0.000	0.000	0.000	0.000
169	A	321	GLU	-1	-0.965	-0.996	30.031	9.847	9.847	0.000	0.000	0.000	0.000
170	A	322	PRO	0	-0.006	-0.002	28.652	0.475	0.475	0.000	0.000	0.000	0.000
171	A	323	ALA	0	-0.046	-0.025	25.263	-0.110	-0.110	0.000	0.000	0.000	0.000
172	A	324	LYS	1	0.944	0.969	26.021	-12.136	-12.136	0.000	0.000	0.000	0.000
173	A	325	ALA	0	0.058	0.016	29.901	-0.142	-0.142	0.000	0.000	0.000	0.000
174	A	326	ASN	0	0.014	-0.011	33.462	-0.306	-0.306	0.000	0.000	0.000	0.000
175	A	327	ASP	-1	-0.902	-0.936	29.687	10.617	10.617	0.000	0.000	0.000	0.000
176	A	328	SER	0	-0.007	0.007	33.158	-0.192	-0.192	0.000	0.000	0.000	0.000
177	A	329	ARG	1	0.955	0.954	33.171	-9.081	-9.081	0.000	0.000	0.000	0.000
178	A	330	THR	0	0.015	0.007	31.729	0.116	0.116	0.000	0.000	0.000	0.000
179	A	331	ASN	0	0.003	-0.002	29.488	0.405	0.405	0.000	0.000	0.000	0.000
180	A	332	GLN	0	-0.012	0.004	28.285	0.416	0.416	0.000	0.000	0.000	0.000
181	A	333	ILE	0	0.005	0.012	28.261	0.381	0.381	0.000	0.000	0.000	0.000
182	A	334	SER	0	-0.001	-0.008	26.451	0.444	0.444	0.000	0.000	0.000	0.000
183	A	335	GLN	0	-0.054	-0.032	23.658	0.028	0.028	0.000	0.000	0.000	0.000
184	A	336	ILE	0	-0.040	-0.017	23.317	0.661	0.661	0.000	0.000	0.000	0.000
185	A	337	SER	0	-0.023	-0.040	23.709	0.352	0.352	0.000	0.000	0.000	0.000
186	A	338	ARG	1	0.961	0.983	19.983	-13.451	-13.451	0.000	0.000	0.000	0.000
187	A	339	ASP	-1	-0.882	-0.941	19.052	16.340	16.340	0.000	0.000	0.000	0.000
188	A	340	LEU	0	-0.034	-0.013	19.002	0.736	0.736	0.000	0.000	0.000	0.000
189	A	341	LYS	1	0.836	0.925	16.559	-17.684	-17.684	0.000	0.000	0.000	0.000
190	A	342	LYS	1	0.958	0.967	13.933	-19.426	-19.426	0.000	0.000	0.000	0.000
191	A	343	MET	0	0.002	0.015	14.477	1.298	1.298	0.000	0.000	0.000	0.000
192	A	344	ALA	0	-0.003	0.006	15.939	0.617	0.617	0.000	0.000	0.000	0.000
193	A	345	ARG	1	0.925	0.958	9.920	-28.158	-28.158	0.000	0.000	0.000	0.000
194	A	346	GLU	-1	-0.937	-0.968	10.273	28.508	28.508	0.000	0.000	0.000	0.000
195	A	347	LEU	0	-0.092	-0.055	11.442	0.759	0.759	0.000	0.000	0.000	0.000
196	A	348	ASP	-1	-0.871	-0.921	12.512	22.317	22.317	0.000	0.000	0.000	0.000
197	A	349	VAL	0	-0.082	-0.039	14.322	-1.258	-1.258	0.000	0.000	0.000	0.000
198	A	350	VAL	0	0.055	0.039	18.109	0.253	0.253	0.000	0.000	0.000	0.000
199	A	351	VAL	0	-0.049	-0.015	20.067	-0.460	-0.460	0.000	0.000	0.000	0.000
200	A	352	ILE	0	0.043	0.023	22.617	-0.025	-0.025	0.000	0.000	0.000	0.000
201	A	353	ALA	0	-0.024	-0.003	26.268	-0.280	-0.280	0.000	0.000	0.000	0.000
202	A	354	LEU	0	0.023	0.015	28.116	-0.165	-0.165	0.000	0.000	0.000	0.000
203	A	355	SER	0	0.034	0.023	31.352	0.165	0.165	0.000	0.000	0.000	0.000
204	A	356	GLN	0	-0.074	-0.025	33.250	-0.117	-0.117	0.000	0.000	0.000	0.000
205	A	357	LEU	0	0.047	0.029	35.688	0.179	0.179	0.000	0.000	0.000	0.000
206	A	358	SER	0	0.106	0.063	38.237	-0.311	-0.311	0.000	0.000	0.000	0.000
207	A	359	ARG	1	0.925	0.940	40.717	-6.906	-6.906	0.000	0.000	0.000	0.000
208	A	360	GLN	0	0.023	0.002	43.602	-0.034	-0.034	0.000	0.000	0.000	0.000
209	A	361	VAL	0	-0.025	0.005	41.152	-0.084	-0.084	0.000	0.000	0.000	0.000
210	A	362	GLU	-1	-0.829	-0.917	44.122	6.884	6.884	0.000	0.000	0.000	0.000
211	A	363	GLN	0	-0.076	-0.018	47.547	-0.144	-0.144	0.000	0.000	0.000	0.000
212	A	364	ARG	1	0.893	0.942	41.926	-7.594	-7.594	0.000	0.000	0.000	0.000
213	A	365	GLN	0	0.001	-0.008	48.784	-0.024	-0.024	0.000	0.000	0.000	0.000
214	A	366	ASP	-1	-0.808	-0.900	46.105	7.118	7.118	0.000	0.000	0.000	0.000
215	A	367	LYS	1	0.806	0.913	45.763	-6.393	-6.393	0.000	0.000	0.000	0.000
216	A	368	ARG	1	0.954	0.982	42.149	-7.081	-7.081	0.000	0.000	0.000	0.000
217	A	369	PRO	0	-0.078	-0.023	38.154	-0.013	-0.013	0.000	0.000	0.000	0.000
218	A	370	MET	0	0.020	0.005	37.667	0.049	0.049	0.000	0.000	0.000	0.000
219	A	371	LEU	0	0.040	0.008	31.371	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	372	SER	0	0.051	0.022	34.414	0.119	0.119	0.000	0.000	0.000	0.000
221	A	373	ASP	-1	-0.831	-0.904	36.683	8.039	8.039	0.000	0.000	0.000	0.000
222	A	374	LEU	0	-0.055	-0.027	31.103	-0.087	-0.087	0.000	0.000	0.000	0.000
223	A	375	ARG	1	1.013	1.000	33.910	-8.234	-8.234	0.000	0.000	0.000	0.000
224	A	376	GLU	-1	-0.974	-1.003	35.010	8.681	8.681	0.000	0.000	0.000	0.000
225	A	377	SER	0	-0.030	-0.019	30.695	0.126	0.126	0.000	0.000	0.000	0.000
226	A	378	GLY	0	0.022	0.013	30.366	0.281	0.281	0.000	0.000	0.000	0.000
227	A	379	GLN	0	-0.015	-0.001	23.192	-0.125	-0.125	0.000	0.000	0.000	0.000
228	A	380	LEU	0	0.005	-0.001	25.972	0.386	0.386	0.000	0.000	0.000	0.000
229	A	381	GLU	-1	-0.886	-0.946	26.630	10.850	10.850	0.000	0.000	0.000	0.000
230	A	382	GLN	0	-0.019	0.000	24.001	0.602	0.602	0.000	0.000	0.000	0.000
231	A	383	ASP	-1	-0.809	-0.909	21.542	15.275	15.275	0.000	0.000	0.000	0.000
232	A	384	ALA	0	-0.001	0.018	21.463	0.725	0.725	0.000	0.000	0.000	0.000
233	A	385	ASP	-1	-0.811	-0.873	20.153	16.478	16.478	0.000	0.000	0.000	0.000
234	A	386	ILE	0	0.048	0.034	23.147	-0.262	-0.262	0.000	0.000	0.000	0.000
235	A	387	ILE	0	-0.018	0.000	26.450	0.084	0.084	0.000	0.000	0.000	0.000
236	A	388	GLU	-1	-0.811	-0.924	29.611	10.340	10.340	0.000	0.000	0.000	0.000
237	A	389	PHE	0	-0.009	-0.022	32.545	-0.013	-0.013	0.000	0.000	0.000	0.000
238	A	390	LEU	0	-0.009	0.006	35.880	-0.068	-0.068	0.000	0.000	0.000	0.000
239	A	391	TYR	0	-0.047	-0.031	38.806	-0.045	-0.045	0.000	0.000	0.000	0.000
240	A	392	ARG	1	0.888	0.934	42.359	-6.780	-6.780	0.000	0.000	0.000	0.000
241	A	393	ASP	-1	-0.799	-0.922	45.462	6.492	6.492	0.000	0.000	0.000	0.000
242	A	394	ASP	-1	-0.779	-0.878	48.334	6.444	6.444	0.000	0.000	0.000	0.000
243	A	395	TYR	0	-0.118	-0.062	48.202	-0.145	-0.145	0.000	0.000	0.000	0.000
244	A	396	TYR	0	-0.098	-0.093	45.621	-0.016	-0.016	0.000	0.000	0.000	0.000
245	A	397	ASP	-1	-0.842	-0.911	51.124	5.819	5.819	0.000	0.000	0.000	0.000
246	A	398	LYS	1	0.854	0.916	53.264	-6.002	-6.002	0.000	0.000	0.000	0.000
247	A	399	GLU	-1	-0.981	-0.983	56.100	5.419	5.419	0.000	0.000	0.000	0.000
248	A	400	SER	0	0.033	0.049	51.422	-0.019	-0.019	0.000	0.000	0.000	0.000
249	A	401	GLU	-1	-0.960	-0.987	53.730	5.859	5.859	0.000	0.000	0.000	0.000
250	A	402	SER	0	-0.044	-0.024	48.801	0.091	0.091	0.000	0.000	0.000	0.000
251	A	403	LYS	1	0.963	0.973	49.803	-5.695	-5.695	0.000	0.000	0.000	0.000
252	A	404	ASN	0	-0.042	-0.031	49.309	0.030	0.030	0.000	0.000	0.000	0.000
253	A	405	ILE	0	0.017	0.028	45.049	0.130	0.130	0.000	0.000	0.000	0.000
254	A	406	VAL	0	-0.067	-0.037	40.594	-0.016	-0.016	0.000	0.000	0.000	0.000
255	A	407	GLU	-1	-0.867	-0.946	41.243	7.669	7.669	0.000	0.000	0.000	0.000
256	A	408	VAL	0	0.006	-0.022	34.720	0.067	0.067	0.000	0.000	0.000	0.000
257	A	409	ILE	0	0.005	0.005	36.551	0.037	0.037	0.000	0.000	0.000	0.000
258	A	410	ILE	0	-0.002	0.017	30.623	0.205	0.205	0.000	0.000	0.000	0.000
259	A	411	ALA	0	0.004	-0.004	32.803	-0.081	-0.081	0.000	0.000	0.000	0.000
260	A	412	LYS	1	0.800	0.875	23.968	-13.059	-13.059	0.000	0.000	0.000	0.000
261	A	413	HIS	0	-0.007	-0.020	25.581	0.537	0.537	0.000	0.000	0.000	0.000
262	A	414	ARG	1	0.734	0.857	19.641	-15.217	-15.217	0.000	0.000	0.000	0.000
263	A	415	ASP	-1	-0.938	-0.968	21.601	15.330	15.330	0.000	0.000	0.000	0.000
264	A	416	GLY	0	0.083	0.054	23.530	-0.075	-0.075	0.000	0.000	0.000	0.000
265	A	417	PRO	0	-0.021	0.014	27.241	-0.112	-0.112	0.000	0.000	0.000	0.000
266	A	418	VAL	0	0.004	-0.005	30.877	0.151	0.151	0.000	0.000	0.000	0.000
267	A	419	GLY	0	0.012	-0.005	32.808	-0.198	-0.198	0.000	0.000	0.000	0.000
268	A	420	THR	0	-0.012	-0.012	35.802	0.260	0.260	0.000	0.000	0.000	0.000
269	A	421	VAL	0	0.052	0.028	35.758	-0.094	-0.094	0.000	0.000	0.000	0.000
270	A	422	SER	0	-0.005	0.005	38.741	0.008	0.008	0.000	0.000	0.000	0.000
271	A	423	LEU	0	-0.007	-0.004	38.030	0.058	0.058	0.000	0.000	0.000	0.000
272	A	424	ALA	0	0.070	0.047	42.520	-0.125	-0.125	0.000	0.000	0.000	0.000
273	A	425	PHE	0	-0.041	-0.010	43.585	0.111	0.111	0.000	0.000	0.000	0.000
274	A	426	ILE	0	0.005	-0.010	45.492	-0.192	-0.192	0.000	0.000	0.000	0.000
275	A	427	LYN	0	0.038	-0.003	46.871	0.104	0.104	0.000	0.000	0.000	0.000
276	A	428	GLU	-1	-0.987	-0.991	47.639	6.251	6.251	0.000	0.000	0.000	0.000
277	A	429	TYR	0	-0.045	-0.035	46.806	-0.032	-0.032	0.000	0.000	0.000	0.000
278	A	430	GLY	0	-0.023	0.000	43.805	0.137	0.137	0.000	0.000	0.000	0.000
279	A	431	ASN	0	0.050	0.039	42.152	0.395	0.395	0.000	0.000	0.000	0.000
280	A	432	PHE	0	0.003	-0.003	40.127	-0.089	-0.089	0.000	0.000	0.000	0.000
281	A	433	VAL	0	-0.021	-0.009	41.801	0.100	0.100	0.000	0.000	0.000	0.000
282	A	434	ASN	0	0.003	-0.005	38.282	0.111	0.111	0.000	0.000	0.000	0.000
283	A	435	LEU	0	0.016	0.007	41.702	-0.197	-0.197	0.000	0.000	0.000	0.000
284	A	436	GLU	-1	-0.975	-0.969	41.469	7.010	7.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:153:ASP)