FMO DATABASE

FMODB ID: 17J4Z

Calculation Name: 5INT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5INT

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0F7

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	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	196
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2191654.985703
FMO2-HF: Nuclear repulsion	2114568.944377
FMO2-HF: Total energy	-77086.041326
FMO2-MP2: Total energy	-77309.156663

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:182:SER)

Summations of interaction energy for fragment #1(A:182:SER)

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.
-9.819	-4.368	4.358	-4.507	-5.304	-0.027

Interaction energy analysis for fragmet #1(A:182:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.022

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	184	ALA	0	0.015	0.020	3.031	-2.104	1.208	0.003	-1.759	-1.556	-0.001
4	A	185	LEU	0	0.001	-0.001	4.989	0.152	0.269	-0.001	-0.007	-0.109	0.000
5	A	186	GLN	0	0.023	0.010	6.145	-0.882	-0.882	0.000	0.000	0.000	0.000
6	A	187	GLY	0	-0.034	-0.003	8.120	0.496	0.496	0.000	0.000	0.000	0.000
7	A	188	LYS	1	0.825	0.906	10.468	0.710	0.710	0.000	0.000	0.000	0.000
8	A	189	ARG	1	0.788	0.881	12.122	0.429	0.429	0.000	0.000	0.000	0.000
9	A	190	ILE	0	-0.005	-0.009	10.864	0.084	0.084	0.000	0.000	0.000	0.000
10	A	191	LEU	0	-0.002	0.011	14.894	-0.023	-0.023	0.000	0.000	0.000	0.000
11	A	192	ILE	0	-0.016	-0.009	14.006	0.022	0.022	0.000	0.000	0.000	0.000
12	A	193	THR	0	0.037	0.014	18.538	0.029	0.029	0.000	0.000	0.000	0.000
13	A	194	ALA	0	-0.034	0.005	20.420	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	195	GLY	0	0.024	0.009	22.560	0.014	0.014	0.000	0.000	0.000	0.000
15	A	196	PRO	0	-0.061	-0.009	25.571	0.001	0.001	0.000	0.000	0.000	0.000
16	A	197	THR	0	0.035	0.005	29.299	0.000	0.000	0.000	0.000	0.000	0.000
17	A	198	ARG	1	0.815	0.889	31.694	0.172	0.172	0.000	0.000	0.000	0.000
18	A	199	GLU	-1	-0.786	-0.891	34.729	-0.159	-0.159	0.000	0.000	0.000	0.000
19	A	200	LYS	1	0.883	0.914	36.751	0.148	0.148	0.000	0.000	0.000	0.000
20	A	201	ILE	0	-0.002	0.006	40.854	0.001	0.001	0.000	0.000	0.000	0.000
21	A	202	ASP	-1	-0.799	-0.878	44.475	-0.084	-0.084	0.000	0.000	0.000	0.000
22	A	203	PRO	0	-0.011	-0.011	44.291	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	204	VAL	0	-0.047	-0.020	44.030	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	205	ARG	1	0.852	0.917	43.122	0.083	0.083	0.000	0.000	0.000	0.000
25	A	206	PHE	0	0.024	0.001	37.250	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	207	MET	0	0.025	0.036	37.828	0.006	0.006	0.000	0.000	0.000	0.000
27	A	208	THR	0	-0.056	-0.067	33.175	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	209	ASN	0	-0.048	-0.010	32.897	0.012	0.012	0.000	0.000	0.000	0.000
29	A	210	PHE	0	0.048	0.009	29.222	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	211	SER	0	0.051	0.004	26.207	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	212	SER	0	-0.028	-0.010	25.095	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	213	GLY	0	0.054	0.033	22.708	0.000	0.000	0.000	0.000	0.000	0.000
33	A	214	LYS	1	0.938	0.957	20.345	0.225	0.225	0.000	0.000	0.000	0.000
34	A	215	MET	0	0.014	0.027	17.867	-0.048	-0.048	0.000	0.000	0.000	0.000
35	A	216	GLY	0	0.078	0.042	16.694	-0.058	-0.058	0.000	0.000	0.000	0.000
36	A	217	TYR	0	-0.011	-0.032	16.200	-0.080	-0.080	0.000	0.000	0.000	0.000
37	A	218	ALA	0	-0.008	-0.002	14.200	-0.079	-0.079	0.000	0.000	0.000	0.000
38	A	219	ILE	0	0.006	-0.001	12.331	-0.134	-0.134	0.000	0.000	0.000	0.000
39	A	220	ALA	0	0.033	0.011	11.453	-0.190	-0.190	0.000	0.000	0.000	0.000
40	A	221	GLU	-1	-0.808	-0.886	10.229	-1.059	-1.059	0.000	0.000	0.000	0.000
41	A	222	VAL	0	-0.028	-0.012	7.274	-0.300	-0.300	0.000	0.000	0.000	0.000
42	A	223	ALA	0	0.049	0.024	6.616	-0.672	-0.672	0.000	0.000	0.000	0.000
43	A	224	VAL	0	0.020	0.017	6.986	-0.636	-0.636	0.000	0.000	0.000	0.000
44	A	225	ASN	0	-0.120	-0.071	4.535	-0.546	-0.442	-0.001	-0.035	-0.069	0.000
45	A	226	LEU	0	-0.045	-0.024	2.043	-6.208	-4.340	4.358	-2.765	-3.461	-0.026
46	A	227	GLY	0	0.067	0.033	3.720	0.532	0.582	-0.001	0.059	-0.109	0.000
47	A	228	ALA	0	-0.014	0.008	5.818	1.151	1.151	0.000	0.000	0.000	0.000
48	A	229	GLU	-1	-0.938	-0.964	9.108	-0.773	-0.773	0.000	0.000	0.000	0.000
49	A	230	VAL	0	-0.028	-0.017	10.796	0.145	0.145	0.000	0.000	0.000	0.000
50	A	231	ILE	0	0.016	0.006	13.632	0.082	0.082	0.000	0.000	0.000	0.000
51	A	232	LEU	0	-0.028	-0.019	16.996	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	233	VAL	0	0.025	0.024	18.926	0.040	0.040	0.000	0.000	0.000	0.000
53	A	234	SER	0	0.003	0.006	22.060	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	235	GLY	0	0.059	0.044	23.907	0.020	0.020	0.000	0.000	0.000	0.000
55	A	236	PRO	0	-0.038	-0.039	26.458	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	237	THR	0	-0.038	-0.011	24.588	0.000	0.000	0.000	0.000	0.000	0.000
57	A	238	ALA	0	-0.008	-0.005	26.740	0.002	0.002	0.000	0.000	0.000	0.000
58	A	239	LEU	0	-0.054	-0.026	21.096	0.006	0.006	0.000	0.000	0.000	0.000
59	A	240	ASN	0	0.026	0.016	20.731	0.001	0.001	0.000	0.000	0.000	0.000
60	A	241	PRO	0	0.005	-0.003	17.942	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	242	PRO	0	-0.011	0.006	12.706	0.038	0.038	0.000	0.000	0.000	0.000
62	A	243	LEU	0	0.024	0.003	12.545	0.017	0.017	0.000	0.000	0.000	0.000
63	A	244	HIS	0	0.010	-0.009	9.793	-0.108	-0.108	0.000	0.000	0.000	0.000
64	A	245	VAL	0	-0.012	0.020	12.922	-0.042	-0.042	0.000	0.000	0.000	0.000
65	A	246	THR	0	0.035	0.019	14.746	0.131	0.131	0.000	0.000	0.000	0.000
66	A	247	THR	0	-0.041	-0.026	17.913	0.006	0.006	0.000	0.000	0.000	0.000
67	A	248	VAL	0	-0.014	-0.008	20.200	0.035	0.035	0.000	0.000	0.000	0.000
68	A	249	GLN	0	0.007	0.000	23.175	0.010	0.010	0.000	0.000	0.000	0.000
69	A	250	VAL	0	-0.017	0.002	26.009	0.015	0.015	0.000	0.000	0.000	0.000
70	A	251	GLU	-1	-0.842	-0.912	29.056	-0.157	-0.157	0.000	0.000	0.000	0.000
71	A	252	SER	0	-0.031	-0.029	31.898	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	253	ALA	0	0.021	-0.023	31.328	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	254	GLN	0	0.004	0.018	31.717	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	255	ASP	-1	-0.760	-0.860	31.272	-0.186	-0.186	0.000	0.000	0.000	0.000
75	A	256	MET	0	-0.026	-0.009	26.173	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	257	LEU	0	-0.004	-0.010	27.627	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	258	GLU	-1	-0.943	-0.963	29.020	-0.191	-0.191	0.000	0.000	0.000	0.000
78	A	259	ALA	0	0.027	0.013	25.904	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	260	VAL	0	-0.027	-0.011	23.613	-0.030	-0.030	0.000	0.000	0.000	0.000
80	A	261	ILE	0	0.012	-0.003	25.248	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	262	GLN	0	-0.075	-0.027	25.572	0.018	0.018	0.000	0.000	0.000	0.000
82	A	263	HIS	0	-0.017	-0.028	21.816	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	264	TYR	0	0.004	-0.012	22.837	-0.033	-0.033	0.000	0.000	0.000	0.000
84	A	265	GLN	0	0.034	0.016	23.140	-0.021	-0.021	0.000	0.000	0.000	0.000
85	A	266	ASN	0	-0.010	0.004	21.866	0.017	0.017	0.000	0.000	0.000	0.000
86	A	267	VAL	0	-0.030	0.002	18.083	-0.045	-0.045	0.000	0.000	0.000	0.000
87	A	268	ASP	-1	-0.754	-0.853	15.755	-0.518	-0.518	0.000	0.000	0.000	0.000
88	A	269	VAL	0	-0.005	0.006	14.067	0.036	0.036	0.000	0.000	0.000	0.000
89	A	270	VAL	0	-0.017	-0.002	17.254	-0.025	-0.025	0.000	0.000	0.000	0.000
90	A	271	ILE	0	0.010	0.005	14.452	0.030	0.030	0.000	0.000	0.000	0.000
91	A	272	LYS	1	0.917	0.972	19.118	0.230	0.230	0.000	0.000	0.000	0.000
92	A	273	THR	0	-0.080	-0.058	18.334	0.015	0.015	0.000	0.000	0.000	0.000
93	A	274	ALA	0	-0.012	-0.019	21.646	0.011	0.011	0.000	0.000	0.000	0.000
94	A	275	ALA	0	-0.003	0.001	25.447	0.006	0.006	0.000	0.000	0.000	0.000
95	A	276	VAL	0	0.008	0.009	27.430	0.013	0.013	0.000	0.000	0.000	0.000
96	A	277	ALA	0	0.005	0.009	30.258	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	278	ASP	-1	-0.831	-0.897	31.039	-0.192	-0.192	0.000	0.000	0.000	0.000
98	A	279	TYR	0	-0.001	-0.008	34.038	0.008	0.008	0.000	0.000	0.000	0.000
99	A	280	ARG	1	0.869	0.924	37.688	0.127	0.127	0.000	0.000	0.000	0.000
100	A	281	PRO	0	0.012	-0.002	39.914	0.005	0.005	0.000	0.000	0.000	0.000
101	A	282	LYS	1	0.869	0.931	43.419	0.087	0.087	0.000	0.000	0.000	0.000
102	A	283	TYR	0	-0.068	-0.029	45.929	0.002	0.002	0.000	0.000	0.000	0.000
103	A	284	VAL	0	0.038	0.011	43.523	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	285	HIS	0	-0.013	-0.001	46.127	0.004	0.004	0.000	0.000	0.000	0.000
105	A	297	VAL	0	-0.006	-0.014	51.399	0.000	0.000	0.000	0.000	0.000	0.000
106	A	298	ILE	0	0.018	0.015	45.294	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	299	GLU	-1	-0.879	-0.940	47.100	-0.081	-0.081	0.000	0.000	0.000	0.000
108	A	300	LEU	0	0.017	0.021	41.947	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	301	GLU	-1	-0.853	-0.916	41.863	-0.107	-0.107	0.000	0.000	0.000	0.000
110	A	302	ARG	1	0.814	0.893	35.547	0.135	0.135	0.000	0.000	0.000	0.000
111	A	303	THR	0	0.038	0.026	35.107	0.000	0.000	0.000	0.000	0.000	0.000
112	A	304	VAL	0	0.040	0.020	33.608	0.002	0.002	0.000	0.000	0.000	0.000
113	A	305	ASP	-1	-0.828	-0.899	31.260	-0.185	-0.185	0.000	0.000	0.000	0.000
114	A	306	ILE	0	0.049	0.022	27.077	0.000	0.000	0.000	0.000	0.000	0.000
115	A	307	LEU	0	0.039	0.019	24.218	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	308	LYS	1	0.779	0.868	27.945	0.146	0.146	0.000	0.000	0.000	0.000
117	A	309	THR	0	-0.007	-0.012	30.804	0.006	0.006	0.000	0.000	0.000	0.000
118	A	310	LEU	0	-0.001	-0.001	24.507	0.002	0.002	0.000	0.000	0.000	0.000
119	A	311	GLY	0	0.028	0.029	27.487	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	312	GLU	-1	-0.837	-0.900	28.534	-0.137	-0.137	0.000	0.000	0.000	0.000
121	A	313	MET	0	-0.075	-0.034	28.907	0.006	0.006	0.000	0.000	0.000	0.000
122	A	314	LYS	1	0.787	0.907	23.455	0.236	0.236	0.000	0.000	0.000	0.000
123	A	315	ASP	-1	-0.864	-0.932	25.630	-0.203	-0.203	0.000	0.000	0.000	0.000
124	A	316	LYS	1	0.822	0.898	21.225	0.318	0.318	0.000	0.000	0.000	0.000
125	A	317	GLN	0	-0.024	-0.003	20.450	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	318	LEU	0	0.018	0.010	15.677	0.025	0.025	0.000	0.000	0.000	0.000
127	A	319	LEU	0	-0.051	-0.020	19.648	-0.028	-0.028	0.000	0.000	0.000	0.000
128	A	320	ILE	0	0.024	0.014	16.923	0.024	0.024	0.000	0.000	0.000	0.000
129	A	321	GLY	0	0.023	0.010	20.393	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	322	PHE	0	0.025	0.014	18.789	0.000	0.000	0.000	0.000	0.000	0.000
131	A	323	ALA	0	-0.002	-0.011	24.148	0.018	0.018	0.000	0.000	0.000	0.000
132	A	324	ALA	0	0.003	-0.011	26.369	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	325	GLU	-1	-0.836	-0.883	28.889	-0.141	-0.141	0.000	0.000	0.000	0.000
134	A	326	THR	0	-0.007	-0.012	32.273	0.002	0.002	0.000	0.000	0.000	0.000
135	A	327	THR	0	-0.019	-0.026	34.886	0.009	0.009	0.000	0.000	0.000	0.000
136	A	328	ASN	0	-0.055	-0.023	35.083	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	329	VAL	0	0.051	0.029	29.209	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	330	GLU	-1	-0.802	-0.861	30.040	-0.108	-0.108	0.000	0.000	0.000	0.000
139	A	331	GLU	-1	-0.816	-0.901	31.081	-0.097	-0.097	0.000	0.000	0.000	0.000
140	A	332	TYR	0	-0.043	-0.035	29.706	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	333	ALA	0	0.002	0.001	27.070	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	334	THR	0	0.002	-0.015	28.499	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	335	LYS	1	0.798	0.883	30.122	0.120	0.120	0.000	0.000	0.000	0.000
144	A	336	LYS	1	0.801	0.890	28.249	0.188	0.188	0.000	0.000	0.000	0.000
145	A	337	LEU	0	-0.018	-0.008	24.559	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	338	ARG	1	0.853	0.926	27.594	0.124	0.124	0.000	0.000	0.000	0.000
147	A	339	GLU	-1	-0.839	-0.919	30.557	-0.128	-0.128	0.000	0.000	0.000	0.000
148	A	340	LYS	1	0.808	0.901	28.059	0.159	0.159	0.000	0.000	0.000	0.000
149	A	341	ASN	0	-0.016	-0.002	27.918	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	342	ALA	0	0.019	0.027	23.920	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	343	ASN	0	0.040	0.001	20.264	0.016	0.016	0.000	0.000	0.000	0.000
152	A	344	MET	0	0.015	0.011	16.415	0.019	0.019	0.000	0.000	0.000	0.000
153	A	345	ILE	0	-0.050	-0.013	21.479	-0.016	-0.016	0.000	0.000	0.000	0.000
154	A	346	VAL	0	0.011	0.008	18.901	0.011	0.011	0.000	0.000	0.000	0.000
155	A	347	ALA	0	0.015	0.008	22.002	0.002	0.002	0.000	0.000	0.000	0.000
156	A	348	ASN	0	-0.038	-0.019	22.784	-0.024	-0.024	0.000	0.000	0.000	0.000
157	A	349	ASP	-1	-0.815	-0.890	25.363	-0.164	-0.164	0.000	0.000	0.000	0.000
158	A	361	THR	0	-0.011	-0.007	21.671	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	362	ASN	0	-0.094	-0.056	21.391	-0.022	-0.022	0.000	0.000	0.000	0.000
160	A	363	ILE	0	0.034	0.031	22.272	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	364	VAL	0	-0.040	-0.024	19.541	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	365	THR	0	0.041	0.020	22.349	0.009	0.009	0.000	0.000	0.000	0.000
163	A	366	MET	0	-0.055	-0.019	16.115	-0.032	-0.032	0.000	0.000	0.000	0.000
164	A	367	TYR	0	-0.002	-0.031	21.481	0.016	0.016	0.000	0.000	0.000	0.000
165	A	368	ARG	1	0.816	0.867	18.572	0.109	0.109	0.000	0.000	0.000	0.000
166	A	369	LYS	1	0.913	0.960	22.587	0.184	0.184	0.000	0.000	0.000	0.000
167	A	370	ASP	-1	-0.814	-0.888	22.051	-0.121	-0.121	0.000	0.000	0.000	0.000
168	A	371	GLY	0	-0.020	-0.014	25.081	0.014	0.014	0.000	0.000	0.000	0.000
169	A	372	GLU	-1	-0.883	-0.911	21.354	-0.068	-0.068	0.000	0.000	0.000	0.000
170	A	373	VAL	0	-0.010	-0.018	23.667	-0.019	-0.019	0.000	0.000	0.000	0.000
171	A	374	ILE	0	-0.019	-0.006	18.133	0.011	0.011	0.000	0.000	0.000	0.000
172	A	375	GLU	-1	-0.937	-0.956	21.170	-0.116	-0.116	0.000	0.000	0.000	0.000
173	A	376	LEU	0	-0.026	-0.018	17.170	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	377	PRO	0	0.026	0.010	19.994	0.005	0.005	0.000	0.000	0.000	0.000
175	A	378	LEU	0	-0.026	-0.019	21.750	-0.020	-0.020	0.000	0.000	0.000	0.000
176	A	379	LEU	0	0.017	0.027	16.704	0.006	0.006	0.000	0.000	0.000	0.000
177	A	380	THR	0	-0.057	-0.083	16.574	-0.022	-0.022	0.000	0.000	0.000	0.000
178	A	381	LYS	1	0.855	0.883	17.233	0.232	0.232	0.000	0.000	0.000	0.000
179	A	382	LYS	1	0.844	0.902	10.625	0.739	0.739	0.000	0.000	0.000	0.000
180	A	383	GLU	-1	-0.802	-0.865	12.318	-0.376	-0.376	0.000	0.000	0.000	0.000
181	A	384	VAL	0	0.036	0.016	13.412	-0.029	-0.029	0.000	0.000	0.000	0.000
182	A	385	ALA	0	-0.003	-0.011	12.541	-0.014	-0.014	0.000	0.000	0.000	0.000
183	A	386	ARG	1	0.858	0.924	7.345	0.546	0.546	0.000	0.000	0.000	0.000
184	A	387	GLU	-1	-0.813	-0.901	10.173	-0.411	-0.411	0.000	0.000	0.000	0.000
185	A	388	ILE	0	0.003	-0.011	12.632	0.050	0.050	0.000	0.000	0.000	0.000
186	A	389	LEU	0	-0.039	-0.025	8.706	0.027	0.027	0.000	0.000	0.000	0.000
187	A	390	LYS	1	0.895	0.965	9.429	-0.015	-0.015	0.000	0.000	0.000	0.000
188	A	391	GLN	0	0.043	0.007	10.531	0.115	0.115	0.000	0.000	0.000	0.000
189	A	392	ILE	0	-0.018	-0.008	12.082	0.033	0.033	0.000	0.000	0.000	0.000
190	A	393	GLU	-1	-0.883	-0.944	7.118	0.097	0.097	0.000	0.000	0.000	0.000
191	A	394	MET	0	-0.043	-0.014	10.505	0.077	0.077	0.000	0.000	0.000	0.000
192	A	395	MET	0	0.060	0.029	13.523	0.006	0.006	0.000	0.000	0.000	0.000
193	A	396	LEU	0	-0.060	-0.037	11.580	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	397	GLU	-1	-0.877	-0.914	12.118	-0.221	-0.221	0.000	0.000	0.000	0.000
195	A	398	ASP	-1	-0.939	-0.952	15.316	-0.077	-0.077	0.000	0.000	0.000	0.000
196	A	399	ASP	-1	-1.079	-1.039	18.360	-0.197	-0.197	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:182:SER)