FMO DATABASE

FMODB ID: 43YJN

Calculation Name: 3CUQ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CUQ

Chain ID: B

ChEMBL ID:

UniProt ID: Q96H20

Base Structure: X-ray

Registration Date: 2023-03-14

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	204
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2027201.92001
FMO2-HF: Nuclear repulsion	1944691.719349
FMO2-HF: Total energy	-82510.20066
FMO2-MP2: Total energy	-82742.059706

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:172:LYS)

Summations of interaction energy for fragment #1(B:172:LYS)

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.
-31.373	-26.826	0.934	-2.581	-2.899	-0.002

Interaction energy analysis for fragmet #1(B:172:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.954 / q_NPA : 0.948

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	174	ILE	0	0.066	0.036	2.638	-1.221	3.078	0.934	-2.526	-2.707	-0.002
4	B	175	SER	0	-0.005	-0.015	3.863	1.063	1.311	0.000	-0.055	-0.192	0.000
5	B	176	GLU	-1	-0.873	-0.911	5.669	-25.085	-25.085	0.000	0.000	0.000	0.000
6	B	177	ALA	0	0.019	0.013	7.742	2.084	2.084	0.000	0.000	0.000	0.000
7	B	178	PHE	0	-0.037	-0.038	7.322	1.469	1.469	0.000	0.000	0.000	0.000
8	B	179	GLU	-1	-0.856	-0.907	9.868	-16.185	-16.185	0.000	0.000	0.000	0.000
9	B	180	ASP	-1	-0.808	-0.910	11.631	-16.487	-16.487	0.000	0.000	0.000	0.000
10	B	181	LEU	0	-0.022	-0.003	13.007	1.193	1.193	0.000	0.000	0.000	0.000
11	B	182	SER	0	0.004	0.002	14.607	1.266	1.266	0.000	0.000	0.000	0.000
12	B	183	LYS	1	0.805	0.885	14.278	17.734	17.734	0.000	0.000	0.000	0.000
13	B	184	LEU	0	-0.013	-0.003	17.408	0.781	0.781	0.000	0.000	0.000	0.000
14	B	185	MET	0	-0.004	-0.007	18.597	0.811	0.811	0.000	0.000	0.000	0.000
15	B	186	ILE	0	-0.023	-0.008	20.921	0.598	0.598	0.000	0.000	0.000	0.000
16	B	187	LYS	1	0.840	0.908	21.713	11.586	11.586	0.000	0.000	0.000	0.000
17	B	188	ALA	0	0.036	0.025	23.493	0.399	0.399	0.000	0.000	0.000	0.000
18	B	189	LYS	1	0.848	0.916	25.184	10.090	10.090	0.000	0.000	0.000	0.000
19	B	190	GLU	-1	-0.805	-0.900	26.594	-9.956	-9.956	0.000	0.000	0.000	0.000
20	B	191	MET	0	0.000	0.013	26.943	0.415	0.415	0.000	0.000	0.000	0.000
21	B	192	VAL	0	0.034	0.042	28.748	0.315	0.315	0.000	0.000	0.000	0.000
22	B	193	GLU	-1	-0.882	-0.933	30.763	-8.796	-8.796	0.000	0.000	0.000	0.000
23	B	194	LEU	0	-0.018	-0.015	33.131	0.270	0.270	0.000	0.000	0.000	0.000
24	B	195	SER	0	-0.046	-0.041	33.570	0.175	0.175	0.000	0.000	0.000	0.000
25	B	196	LYS	1	0.926	0.951	33.650	8.519	8.519	0.000	0.000	0.000	0.000
26	B	197	SER	0	0.017	0.003	37.474	0.151	0.151	0.000	0.000	0.000	0.000
27	B	198	ILE	0	-0.035	-0.004	38.899	0.168	0.168	0.000	0.000	0.000	0.000
28	B	199	ALA	0	-0.019	0.000	41.401	0.130	0.130	0.000	0.000	0.000	0.000
29	B	200	ASN	0	-0.061	-0.024	43.219	0.032	0.032	0.000	0.000	0.000	0.000
30	B	201	LYS	1	0.874	0.932	46.207	6.158	6.158	0.000	0.000	0.000	0.000
31	B	212	ASP	-1	-0.782	-0.872	45.326	-6.492	-6.492	0.000	0.000	0.000	0.000
32	B	213	GLU	-1	-0.805	-0.902	46.992	-6.165	-6.165	0.000	0.000	0.000	0.000
33	B	214	THR	0	0.024	0.020	43.867	-0.134	-0.134	0.000	0.000	0.000	0.000
34	B	215	ILE	0	-0.014	-0.004	43.051	-0.141	-0.141	0.000	0.000	0.000	0.000
35	B	216	ARG	1	0.859	0.884	40.556	6.559	6.559	0.000	0.000	0.000	0.000
36	B	217	PHE	0	0.041	0.018	37.488	-0.191	-0.191	0.000	0.000	0.000	0.000
37	B	218	LYS	1	0.858	0.953	38.210	6.589	6.589	0.000	0.000	0.000	0.000
38	B	219	SER	0	0.029	0.011	36.335	-0.138	-0.138	0.000	0.000	0.000	0.000
39	B	220	TYR	0	-0.057	-0.018	32.860	-0.223	-0.223	0.000	0.000	0.000	0.000
40	B	221	LEU	0	0.005	-0.002	33.354	-0.227	-0.227	0.000	0.000	0.000	0.000
41	B	222	LEU	0	-0.035	-0.014	33.179	-0.172	-0.172	0.000	0.000	0.000	0.000
42	B	223	SER	0	-0.038	-0.035	30.986	-0.216	-0.216	0.000	0.000	0.000	0.000
43	B	224	MET	0	-0.040	-0.014	27.645	-0.366	-0.366	0.000	0.000	0.000	0.000
44	B	225	GLY	0	0.027	0.027	28.814	-0.226	-0.226	0.000	0.000	0.000	0.000
45	B	226	ILE	0	-0.041	-0.012	30.608	0.072	0.072	0.000	0.000	0.000	0.000
46	B	227	ALA	0	0.002	-0.003	32.680	0.298	0.298	0.000	0.000	0.000	0.000
47	B	228	ASN	0	0.042	0.017	35.350	0.133	0.133	0.000	0.000	0.000	0.000
48	B	229	PRO	0	0.039	0.006	38.355	0.152	0.152	0.000	0.000	0.000	0.000
49	B	230	VAL	0	0.043	0.024	41.444	0.120	0.120	0.000	0.000	0.000	0.000
50	B	231	THR	0	-0.016	-0.007	41.069	0.102	0.102	0.000	0.000	0.000	0.000
51	B	232	ARG	1	0.821	0.894	38.080	7.359	7.359	0.000	0.000	0.000	0.000
52	B	233	GLU	-1	-0.810	-0.876	42.459	-6.769	-6.769	0.000	0.000	0.000	0.000
53	B	234	THR	0	-0.027	-0.016	45.394	0.120	0.120	0.000	0.000	0.000	0.000
54	B	235	TYR	0	0.030	0.020	46.565	0.159	0.159	0.000	0.000	0.000	0.000
55	B	236	GLY	0	0.032	0.007	46.099	-0.111	-0.111	0.000	0.000	0.000	0.000
56	B	237	SER	0	-0.032	0.013	46.021	-0.064	-0.064	0.000	0.000	0.000	0.000
57	B	238	GLY	0	0.024	-0.009	42.573	-0.100	-0.100	0.000	0.000	0.000	0.000
58	B	239	THR	0	0.006	-0.016	38.572	-0.041	-0.041	0.000	0.000	0.000	0.000
59	B	240	GLN	0	0.047	0.009	41.818	-0.088	-0.088	0.000	0.000	0.000	0.000
60	B	241	TYR	0	-0.041	-0.029	35.191	0.150	0.150	0.000	0.000	0.000	0.000
61	B	242	HIS	0	0.026	0.007	37.256	0.182	0.182	0.000	0.000	0.000	0.000
62	B	243	MET	0	0.061	0.037	41.535	0.149	0.149	0.000	0.000	0.000	0.000
63	B	244	GLN	0	-0.018	-0.014	41.729	0.234	0.234	0.000	0.000	0.000	0.000
64	B	245	LEU	0	0.013	0.018	38.489	0.047	0.047	0.000	0.000	0.000	0.000
65	B	246	ALA	0	0.024	0.012	41.890	0.041	0.041	0.000	0.000	0.000	0.000
66	B	247	LYS	1	0.874	0.917	45.176	6.343	6.343	0.000	0.000	0.000	0.000
67	B	248	GLN	0	-0.023	-0.003	39.517	0.051	0.051	0.000	0.000	0.000	0.000
68	B	249	LEU	0	-0.004	-0.006	41.175	0.040	0.040	0.000	0.000	0.000	0.000
69	B	250	ALA	0	0.009	-0.002	44.832	0.061	0.061	0.000	0.000	0.000	0.000
70	B	251	GLY	0	-0.005	0.010	47.584	0.112	0.112	0.000	0.000	0.000	0.000
71	B	252	ILE	0	-0.049	-0.033	42.426	0.033	0.033	0.000	0.000	0.000	0.000
72	B	253	LEU	0	0.014	-0.009	43.916	-0.022	-0.022	0.000	0.000	0.000	0.000
73	B	254	GLN	0	-0.028	-0.012	47.485	0.018	0.018	0.000	0.000	0.000	0.000
74	B	255	VAL	0	0.049	0.027	50.392	0.053	0.053	0.000	0.000	0.000	0.000
75	B	256	PRO	0	-0.006	-0.001	46.456	0.044	0.044	0.000	0.000	0.000	0.000
76	B	257	LEU	0	0.040	0.022	49.147	0.007	0.007	0.000	0.000	0.000	0.000
77	B	258	GLU	-1	-0.873	-0.921	51.483	-5.415	-5.415	0.000	0.000	0.000	0.000
78	B	259	GLU	-1	-0.885	-0.944	49.419	-6.105	-6.105	0.000	0.000	0.000	0.000
79	B	260	ARG	1	0.743	0.857	47.831	6.210	6.210	0.000	0.000	0.000	0.000
80	B	261	GLY	0	0.042	0.034	53.068	0.010	0.010	0.000	0.000	0.000	0.000
81	B	262	GLY	0	-0.025	-0.029	54.748	0.090	0.090	0.000	0.000	0.000	0.000
82	B	263	ILE	0	-0.048	-0.035	52.465	0.000	0.000	0.000	0.000	0.000	0.000
83	B	264	MET	0	0.007	0.023	45.558	-0.026	-0.026	0.000	0.000	0.000	0.000
84	B	265	SER	0	0.004	-0.027	45.654	-0.062	-0.062	0.000	0.000	0.000	0.000
85	B	266	LEU	0	0.024	-0.017	42.512	-0.086	-0.086	0.000	0.000	0.000	0.000
86	B	267	THR	0	-0.036	-0.010	40.861	-0.167	-0.167	0.000	0.000	0.000	0.000
87	B	268	GLU	-1	-0.749	-0.833	41.037	-6.527	-6.527	0.000	0.000	0.000	0.000
88	B	269	VAL	0	0.021	0.015	42.355	-0.060	-0.060	0.000	0.000	0.000	0.000
89	B	270	TYR	0	-0.044	-0.032	33.308	-0.123	-0.123	0.000	0.000	0.000	0.000
90	B	271	CYS	0	-0.042	-0.027	37.901	-0.226	-0.226	0.000	0.000	0.000	0.000
91	B	272	LEU	0	-0.039	-0.001	38.981	-0.053	-0.053	0.000	0.000	0.000	0.000
92	B	273	VAL	0	0.013	-0.012	37.830	-0.092	-0.092	0.000	0.000	0.000	0.000
93	B	274	ASN	0	0.008	-0.014	33.838	-0.029	-0.029	0.000	0.000	0.000	0.000
94	B	275	ARG	1	0.897	0.960	34.282	7.293	7.293	0.000	0.000	0.000	0.000
95	B	276	ALA	0	-0.019	0.005	36.194	-0.010	-0.010	0.000	0.000	0.000	0.000
96	B	277	ARG	1	0.851	0.927	33.638	8.326	8.326	0.000	0.000	0.000	0.000
97	B	278	GLY	0	0.020	0.022	31.604	-0.061	-0.061	0.000	0.000	0.000	0.000
98	B	279	MET	0	0.003	-0.010	23.795	-0.415	-0.415	0.000	0.000	0.000	0.000
99	B	280	GLU	-1	-0.892	-0.953	28.954	-9.115	-9.115	0.000	0.000	0.000	0.000
100	B	281	LEU	0	-0.034	0.002	29.142	0.346	0.346	0.000	0.000	0.000	0.000
101	B	282	LEU	0	-0.020	-0.005	31.797	-0.031	-0.031	0.000	0.000	0.000	0.000
102	B	283	SER	0	0.084	0.056	32.295	-0.014	-0.014	0.000	0.000	0.000	0.000
103	B	284	PRO	0	0.037	0.001	33.377	0.245	0.245	0.000	0.000	0.000	0.000
104	B	285	GLU	-1	-0.841	-0.930	33.309	-8.325	-8.325	0.000	0.000	0.000	0.000
105	B	286	ASP	-1	-0.790	-0.867	34.904	-8.035	-8.035	0.000	0.000	0.000	0.000
106	B	287	LEU	0	0.007	0.006	37.703	0.206	0.206	0.000	0.000	0.000	0.000
107	B	288	VAL	0	0.039	0.022	39.958	0.223	0.223	0.000	0.000	0.000	0.000
108	B	289	ASN	0	-0.038	-0.047	39.127	0.347	0.347	0.000	0.000	0.000	0.000
109	B	290	ALA	0	0.007	0.006	41.783	0.138	0.138	0.000	0.000	0.000	0.000
110	B	291	CYS	0	-0.036	-0.026	43.508	0.182	0.182	0.000	0.000	0.000	0.000
111	B	292	LYS	1	0.818	0.894	43.249	6.882	6.882	0.000	0.000	0.000	0.000
112	B	293	MET	0	-0.059	-0.014	44.173	0.100	0.100	0.000	0.000	0.000	0.000
113	B	294	LEU	0	-0.021	0.000	47.159	0.082	0.082	0.000	0.000	0.000	0.000
114	B	295	GLU	-1	-0.796	-0.884	49.558	-5.408	-5.408	0.000	0.000	0.000	0.000
115	B	296	ALA	0	-0.004	0.000	51.375	0.102	0.102	0.000	0.000	0.000	0.000
116	B	297	LEU	0	-0.071	-0.036	47.715	0.044	0.044	0.000	0.000	0.000	0.000
117	B	298	LYS	1	0.892	0.938	52.339	5.324	5.324	0.000	0.000	0.000	0.000
118	B	299	LEU	0	-0.022	0.010	49.106	0.069	0.069	0.000	0.000	0.000	0.000
119	B	300	PRO	0	0.017	0.000	52.873	0.035	0.035	0.000	0.000	0.000	0.000
120	B	301	LEU	0	-0.020	0.015	48.832	0.025	0.025	0.000	0.000	0.000	0.000
121	B	302	ARG	1	0.882	0.930	52.285	5.401	5.401	0.000	0.000	0.000	0.000
122	B	303	LEU	0	-0.010	-0.002	46.838	-0.067	-0.067	0.000	0.000	0.000	0.000
123	B	304	ARG	1	0.794	0.866	50.376	5.633	5.633	0.000	0.000	0.000	0.000
124	B	305	VAL	0	-0.021	-0.015	48.790	-0.153	-0.153	0.000	0.000	0.000	0.000
125	B	306	PHE	0	0.040	0.027	51.131	0.136	0.136	0.000	0.000	0.000	0.000
126	B	307	ASP	-1	-0.805	-0.901	52.100	-5.438	-5.438	0.000	0.000	0.000	0.000
127	B	308	SER	0	-0.060	-0.045	51.073	-0.054	-0.054	0.000	0.000	0.000	0.000
128	B	309	GLY	0	0.005	0.009	48.168	-0.118	-0.118	0.000	0.000	0.000	0.000
129	B	310	VAL	0	-0.029	-0.016	47.272	-0.152	-0.152	0.000	0.000	0.000	0.000
130	B	311	MET	0	0.005	0.004	44.646	0.064	0.064	0.000	0.000	0.000	0.000
131	B	312	VAL	0	-0.041	-0.019	47.004	-0.097	-0.097	0.000	0.000	0.000	0.000
132	B	313	ILE	0	0.006	0.003	46.568	0.017	0.017	0.000	0.000	0.000	0.000
133	B	314	GLU	-1	-0.744	-0.853	49.706	-5.434	-5.434	0.000	0.000	0.000	0.000
134	B	315	LEU	0	0.006	0.009	53.194	-0.035	-0.035	0.000	0.000	0.000	0.000
135	B	316	GLN	0	-0.024	-0.023	55.163	0.054	0.054	0.000	0.000	0.000	0.000
136	B	317	SER	0	-0.040	-0.015	57.775	0.056	0.056	0.000	0.000	0.000	0.000
137	B	318	HIS	1	0.793	0.892	56.876	5.391	5.391	0.000	0.000	0.000	0.000
138	B	319	LYS	1	0.802	0.888	58.434	4.813	4.813	0.000	0.000	0.000	0.000
139	B	320	GLU	-1	-0.766	-0.872	57.274	-5.337	-5.337	0.000	0.000	0.000	0.000
140	B	321	GLU	-1	-0.792	-0.904	60.409	-4.933	-4.933	0.000	0.000	0.000	0.000
141	B	322	GLU	-1	-0.808	-0.895	63.962	-4.722	-4.722	0.000	0.000	0.000	0.000
142	B	323	MET	0	-0.053	-0.016	60.204	0.015	0.015	0.000	0.000	0.000	0.000
143	B	324	VAL	0	0.011	0.019	63.260	0.005	0.005	0.000	0.000	0.000	0.000
144	B	325	ALA	0	0.016	0.019	65.008	0.032	0.032	0.000	0.000	0.000	0.000
145	B	326	SER	0	-0.032	-0.027	64.328	0.009	0.009	0.000	0.000	0.000	0.000
146	B	327	ALA	0	0.005	0.009	63.183	-0.008	-0.008	0.000	0.000	0.000	0.000
147	B	328	LEU	0	0.035	0.014	64.941	-0.002	-0.002	0.000	0.000	0.000	0.000
148	B	329	GLU	-1	-0.901	-0.932	68.421	-4.280	-4.280	0.000	0.000	0.000	0.000
149	B	330	THR	0	-0.049	-0.047	63.590	0.004	0.004	0.000	0.000	0.000	0.000
150	B	331	VAL	0	-0.029	-0.017	65.274	-0.008	-0.008	0.000	0.000	0.000	0.000
151	B	332	SER	0	-0.017	-0.030	67.474	0.045	0.045	0.000	0.000	0.000	0.000
152	B	333	GLU	-1	-0.883	-0.926	68.924	-4.490	-4.490	0.000	0.000	0.000	0.000
153	B	334	LYS	1	0.769	0.877	66.093	4.621	4.621	0.000	0.000	0.000	0.000
154	B	335	GLY	0	-0.020	0.015	69.459	-0.004	-0.004	0.000	0.000	0.000	0.000
155	B	336	SER	0	-0.049	-0.035	67.601	0.000	0.000	0.000	0.000	0.000	0.000
156	B	337	LEU	0	-0.034	-0.011	62.260	-0.030	-0.030	0.000	0.000	0.000	0.000
157	B	338	THR	0	0.037	-0.007	59.072	-0.041	-0.041	0.000	0.000	0.000	0.000
158	B	339	SER	0	0.009	-0.029	56.250	-0.003	-0.003	0.000	0.000	0.000	0.000
159	B	340	GLU	-1	-0.891	-0.945	52.348	-5.901	-5.901	0.000	0.000	0.000	0.000
160	B	341	GLU	-1	-0.809	-0.862	56.413	-5.041	-5.041	0.000	0.000	0.000	0.000
161	B	342	PHE	0	0.017	0.011	58.592	0.026	0.026	0.000	0.000	0.000	0.000
162	B	343	ALA	0	0.013	-0.002	54.320	0.006	0.006	0.000	0.000	0.000	0.000
163	B	344	LYS	1	0.875	0.930	54.988	5.541	5.541	0.000	0.000	0.000	0.000
164	B	345	LEU	0	-0.022	-0.006	57.341	0.013	0.013	0.000	0.000	0.000	0.000
165	B	346	VAL	0	-0.009	0.001	58.845	0.045	0.045	0.000	0.000	0.000	0.000
166	B	347	GLY	0	-0.033	0.006	55.854	-0.009	-0.009	0.000	0.000	0.000	0.000
167	B	348	MET	0	-0.050	-0.019	53.554	-0.025	-0.025	0.000	0.000	0.000	0.000
168	B	349	SER	0	-0.008	-0.019	49.264	0.028	0.028	0.000	0.000	0.000	0.000
169	B	350	VAL	0	0.052	0.007	50.884	0.065	0.065	0.000	0.000	0.000	0.000
170	B	351	LEU	0	-0.032	-0.005	47.037	0.074	0.074	0.000	0.000	0.000	0.000
171	B	352	LEU	0	0.051	0.008	50.430	0.068	0.068	0.000	0.000	0.000	0.000
172	B	353	ALA	0	-0.001	0.014	53.450	0.110	0.110	0.000	0.000	0.000	0.000
173	B	354	LYS	1	0.909	0.951	52.785	5.834	5.834	0.000	0.000	0.000	0.000
174	B	355	GLU	-1	-0.838	-0.903	53.094	-5.639	-5.639	0.000	0.000	0.000	0.000
175	B	356	ARG	1	0.880	0.937	56.196	5.291	5.291	0.000	0.000	0.000	0.000
176	B	357	LEU	0	0.011	0.010	59.041	0.092	0.092	0.000	0.000	0.000	0.000
177	B	358	LEU	0	0.035	0.013	56.461	0.061	0.061	0.000	0.000	0.000	0.000
178	B	359	LEU	0	-0.048	-0.016	59.908	0.059	0.059	0.000	0.000	0.000	0.000
179	B	360	ALA	0	0.041	0.002	61.576	0.082	0.082	0.000	0.000	0.000	0.000
180	B	361	GLU	-1	-0.806	-0.863	62.694	-4.850	-4.850	0.000	0.000	0.000	0.000
181	B	362	LYS	1	0.812	0.893	59.102	5.225	5.225	0.000	0.000	0.000	0.000
182	B	363	MET	0	-0.092	-0.033	64.691	0.024	0.024	0.000	0.000	0.000	0.000
183	B	364	GLY	0	0.015	0.016	67.326	0.071	0.071	0.000	0.000	0.000	0.000
184	B	365	HIS	0	0.024	0.012	68.140	0.076	0.076	0.000	0.000	0.000	0.000
185	B	366	LEU	0	-0.032	-0.011	64.526	0.032	0.032	0.000	0.000	0.000	0.000
186	B	367	CYS	0	-0.031	-0.005	68.043	0.022	0.022	0.000	0.000	0.000	0.000
187	B	368	ARG	1	0.729	0.817	60.173	4.995	4.995	0.000	0.000	0.000	0.000
188	B	369	ASP	-1	-0.843	-0.916	65.511	-4.583	-4.583	0.000	0.000	0.000	0.000
189	B	370	ASP	-1	-0.837	-0.908	61.029	-5.162	-5.162	0.000	0.000	0.000	0.000
190	B	371	SER	0	-0.005	0.008	63.221	0.042	0.042	0.000	0.000	0.000	0.000
191	B	372	VAL	0	-0.016	-0.030	61.586	-0.083	-0.083	0.000	0.000	0.000	0.000
192	B	373	GLU	-1	-0.883	-0.918	61.102	-4.835	-4.835	0.000	0.000	0.000	0.000
193	B	374	GLY	0	-0.029	-0.009	59.561	-0.076	-0.076	0.000	0.000	0.000	0.000
194	B	375	LEU	0	-0.048	-0.017	58.478	0.070	0.070	0.000	0.000	0.000	0.000
195	B	376	ARG	1	0.807	0.893	60.999	4.809	4.809	0.000	0.000	0.000	0.000
196	B	377	PHE	0	-0.035	-0.029	59.936	0.008	0.008	0.000	0.000	0.000	0.000
197	B	378	TYR	0	0.003	-0.021	65.352	0.031	0.031	0.000	0.000	0.000	0.000
198	B	379	PRO	0	0.059	0.022	69.009	-0.026	-0.026	0.000	0.000	0.000	0.000
199	B	380	ASN	0	-0.016	-0.020	71.027	0.050	0.050	0.000	0.000	0.000	0.000
200	B	381	LEU	0	0.001	-0.017	72.553	0.055	0.055	0.000	0.000	0.000	0.000
201	B	382	PHE	0	-0.009	-0.001	72.413	0.066	0.066	0.000	0.000	0.000	0.000
202	B	383	MET	0	-0.072	-0.019	74.042	0.043	0.043	0.000	0.000	0.000	0.000
203	B	384	THR	0	-0.044	-0.030	77.063	0.011	0.011	0.000	0.000	0.000	0.000
204	B	385	GLN	0	-0.014	0.011	79.399	0.029	0.029	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:172:LYS)