FMO DATABASE

FMODB ID: J31V9

Calculation Name: 1B78-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1B78

Chain ID: A

ChEMBL ID:

UniProt ID: Q57679

Base Structure: X-ray

Registration Date: 2023-06-20

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	184
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2044399.87055
FMO2-HF: Nuclear repulsion	1971631.740885
FMO2-HF: Total energy	-72768.129664
FMO2-MP2: Total energy	-72985.394603

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:10:LYS)

Summations of interaction energy for fragment #1(A:10: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.
-173.369	-171.956	37.051	-18.564	-19.902	-0.196

Interaction energy analysis for fragmet #1(A:10:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.826 / q_NPA : 0.903

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	12	TYR	0	0.002	-0.008	2.503	-13.557	-9.611	3.726	-2.595	-5.078	-0.015
4	A	13	PHE	0	0.027	-0.010	5.084	5.675	5.736	-0.001	-0.002	-0.057	0.000
5	A	14	ALA	0	0.020	0.025	8.294	-0.659	-0.659	0.000	0.000	0.000	0.000
6	A	15	THR	0	0.007	-0.004	11.236	2.875	2.875	0.000	0.000	0.000	0.000
7	A	16	GLY	0	0.042	0.037	12.798	-1.363	-1.363	0.000	0.000	0.000	0.000
8	A	17	ASN	0	0.008	0.002	15.453	-0.640	-0.640	0.000	0.000	0.000	0.000
9	A	18	PRO	0	0.056	0.012	12.251	-0.820	-0.820	0.000	0.000	0.000	0.000
10	A	19	ASN	0	0.006	-0.012	12.395	-1.849	-1.849	0.000	0.000	0.000	0.000
11	A	20	LYS	1	0.881	0.953	13.246	18.212	18.212	0.000	0.000	0.000	0.000
12	A	21	ILE	0	0.013	0.016	7.536	0.235	0.235	0.000	0.000	0.000	0.000
13	A	22	LYS	1	0.911	0.965	10.369	22.261	22.261	0.000	0.000	0.000	0.000
14	A	23	GLU	-1	-0.806	-0.882	12.555	-16.632	-16.632	0.000	0.000	0.000	0.000
15	A	24	ALA	0	0.028	0.013	10.049	0.508	0.508	0.000	0.000	0.000	0.000
16	A	25	ASN	0	0.030	-0.007	6.438	0.510	0.510	0.000	0.000	0.000	0.000
17	A	26	ILE	0	-0.037	-0.010	10.046	0.872	0.872	0.000	0.000	0.000	0.000
18	A	27	ILE	0	-0.043	-0.018	13.415	1.340	1.340	0.000	0.000	0.000	0.000
19	A	28	LEU	0	0.015	-0.006	8.391	0.741	0.741	0.000	0.000	0.000	0.000
20	A	29	LYS	1	0.802	0.904	10.115	16.983	16.983	0.000	0.000	0.000	0.000
21	A	30	ASP	-1	-0.815	-0.890	11.133	-16.288	-16.288	0.000	0.000	0.000	0.000
22	A	31	LEU	0	-0.021	0.002	9.042	0.892	0.892	0.000	0.000	0.000	0.000
23	A	32	LYS	1	0.876	0.926	8.437	17.187	17.187	0.000	0.000	0.000	0.000
24	A	33	ASP	-1	-0.931	-0.962	7.206	-21.055	-21.055	0.000	0.000	0.000	0.000
25	A	34	VAL	0	-0.037	-0.018	4.083	-1.747	-1.531	0.000	-0.030	-0.186	0.000
26	A	35	GLU	-1	-0.839	-0.903	2.426	-40.605	-39.158	0.937	-0.677	-1.707	-0.002
27	A	36	ILE	0	-0.038	-0.020	2.659	-9.257	-6.336	1.550	-2.071	-2.401	-0.023
28	A	37	GLU	-1	-0.803	-0.883	1.720	-148.984	-156.236	30.840	-13.178	-10.410	-0.156
29	A	38	GLN	0	-0.055	-0.049	4.575	2.801	2.875	-0.001	-0.011	-0.063	0.000
30	A	39	ILE	0	0.006	0.005	5.986	-2.352	-2.352	0.000	0.000	0.000	0.000
31	A	40	LYS	1	0.903	0.950	7.807	31.612	31.612	0.000	0.000	0.000	0.000
32	A	41	ILE	0	0.008	0.003	10.174	1.076	1.076	0.000	0.000	0.000	0.000
33	A	42	SER	0	-0.007	0.002	12.971	-0.255	-0.255	0.000	0.000	0.000	0.000
34	A	43	TYR	0	-0.036	-0.042	15.390	-0.742	-0.742	0.000	0.000	0.000	0.000
35	A	44	PRO	0	0.013	0.009	18.225	0.293	0.293	0.000	0.000	0.000	0.000
36	A	45	GLU	-1	-0.822	-0.881	20.240	-15.127	-15.127	0.000	0.000	0.000	0.000
37	A	46	ILE	0	-0.052	-0.017	22.839	0.540	0.540	0.000	0.000	0.000	0.000
38	A	47	GLN	0	0.012	0.000	25.665	0.130	0.130	0.000	0.000	0.000	0.000
39	A	48	GLY	0	0.042	0.027	27.847	0.071	0.071	0.000	0.000	0.000	0.000
40	A	49	THR	0	-0.059	-0.057	26.924	-0.112	-0.112	0.000	0.000	0.000	0.000
41	A	50	LEU	0	0.028	-0.003	22.688	-0.292	-0.292	0.000	0.000	0.000	0.000
42	A	51	GLU	-1	-0.756	-0.862	21.909	-12.505	-12.505	0.000	0.000	0.000	0.000
43	A	52	GLU	-1	-0.801	-0.851	21.927	-11.462	-11.462	0.000	0.000	0.000	0.000
44	A	53	VAL	0	0.006	0.011	20.351	-0.462	-0.462	0.000	0.000	0.000	0.000
45	A	54	ALA	0	-0.005	-0.001	17.997	-0.769	-0.769	0.000	0.000	0.000	0.000
46	A	55	GLU	-1	-0.844	-0.914	17.426	-14.544	-14.544	0.000	0.000	0.000	0.000
47	A	56	PHE	0	-0.019	-0.012	18.682	-0.588	-0.588	0.000	0.000	0.000	0.000
48	A	57	GLY	0	0.047	0.008	17.452	-0.398	-0.398	0.000	0.000	0.000	0.000
49	A	58	ALA	0	-0.010	-0.002	13.955	-1.040	-1.040	0.000	0.000	0.000	0.000
50	A	59	LYS	1	0.872	0.915	14.377	13.032	13.032	0.000	0.000	0.000	0.000
51	A	60	TRP	0	-0.014	-0.001	16.528	0.089	0.089	0.000	0.000	0.000	0.000
52	A	61	VAL	0	0.017	-0.008	11.033	-0.407	-0.407	0.000	0.000	0.000	0.000
53	A	62	TYR	0	-0.037	-0.025	9.864	-0.735	-0.735	0.000	0.000	0.000	0.000
54	A	63	ASN	0	0.008	0.002	13.289	-0.204	-0.204	0.000	0.000	0.000	0.000
55	A	64	ILE	0	-0.020	-0.005	13.059	0.370	0.370	0.000	0.000	0.000	0.000
56	A	65	LEU	0	-0.025	-0.014	6.749	-0.190	-0.190	0.000	0.000	0.000	0.000
57	A	66	LYS	1	0.835	0.918	10.028	18.242	18.242	0.000	0.000	0.000	0.000
58	A	67	LYS	1	0.904	0.956	5.678	36.733	36.733	0.000	0.000	0.000	0.000
59	A	68	PRO	0	0.019	0.009	5.054	0.847	0.847	0.000	0.000	0.000	0.000
60	A	69	VAL	0	-0.035	-0.003	6.369	-5.504	-5.504	0.000	0.000	0.000	0.000
61	A	70	ILE	0	-0.020	-0.004	8.240	2.941	2.941	0.000	0.000	0.000	0.000
62	A	71	VAL	0	0.009	0.010	10.512	-1.207	-1.207	0.000	0.000	0.000	0.000
63	A	72	GLU	-1	-0.759	-0.849	13.545	-16.754	-16.754	0.000	0.000	0.000	0.000
64	A	73	ASP	-1	-0.809	-0.882	15.968	-14.055	-14.055	0.000	0.000	0.000	0.000
65	A	74	SER	0	-0.034	-0.044	19.630	0.153	0.153	0.000	0.000	0.000	0.000
66	A	75	GLY	0	-0.005	0.009	22.319	0.083	0.083	0.000	0.000	0.000	0.000
67	A	76	PHE	0	0.008	0.001	26.130	-0.055	-0.055	0.000	0.000	0.000	0.000
68	A	77	PHE	0	-0.034	0.005	27.166	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	78	VAL	0	0.077	0.030	32.343	0.052	0.052	0.000	0.000	0.000	0.000
70	A	79	GLU	-1	-0.809	-0.885	36.076	-8.063	-8.063	0.000	0.000	0.000	0.000
71	A	80	ALA	0	0.026	0.019	38.450	0.097	0.097	0.000	0.000	0.000	0.000
72	A	81	LEU	0	-0.018	-0.008	38.254	0.171	0.171	0.000	0.000	0.000	0.000
73	A	82	ASN	0	-0.031	-0.019	38.436	-0.093	-0.093	0.000	0.000	0.000	0.000
74	A	83	GLY	0	-0.005	0.003	34.695	-0.126	-0.126	0.000	0.000	0.000	0.000
75	A	84	PHE	0	0.012	0.021	33.236	-0.386	-0.386	0.000	0.000	0.000	0.000
76	A	85	PRO	0	0.005	-0.007	31.295	0.127	0.127	0.000	0.000	0.000	0.000
77	A	86	GLY	0	0.074	0.020	29.662	-0.100	-0.100	0.000	0.000	0.000	0.000
78	A	87	THR	0	-0.028	-0.022	25.207	-0.132	-0.132	0.000	0.000	0.000	0.000
79	A	88	TYR	0	-0.005	0.006	26.882	-0.435	-0.435	0.000	0.000	0.000	0.000
80	A	89	SER	0	-0.006	-0.022	27.207	0.230	0.230	0.000	0.000	0.000	0.000
81	A	90	LYS	1	0.821	0.906	22.176	13.857	13.857	0.000	0.000	0.000	0.000
82	A	91	PHE	0	0.110	0.051	27.859	0.256	0.256	0.000	0.000	0.000	0.000
83	A	92	VAL	0	0.008	0.025	30.901	0.308	0.308	0.000	0.000	0.000	0.000
84	A	93	GLN	0	-0.033	-0.032	30.543	0.474	0.474	0.000	0.000	0.000	0.000
85	A	94	GLU	-1	-0.940	-0.984	28.241	-11.027	-11.027	0.000	0.000	0.000	0.000
86	A	95	THR	0	-0.079	-0.044	32.906	0.273	0.273	0.000	0.000	0.000	0.000
87	A	96	ILE	0	-0.038	-0.018	36.188	0.299	0.299	0.000	0.000	0.000	0.000
88	A	97	GLY	0	0.035	0.032	34.919	0.157	0.157	0.000	0.000	0.000	0.000
89	A	98	ASN	0	-0.017	-0.028	33.559	-0.024	-0.024	0.000	0.000	0.000	0.000
90	A	99	GLU	-1	-0.853	-0.922	36.741	-7.616	-7.616	0.000	0.000	0.000	0.000
91	A	100	GLY	0	-0.001	0.004	39.367	0.214	0.214	0.000	0.000	0.000	0.000
92	A	101	ILE	0	-0.055	-0.033	35.196	0.106	0.106	0.000	0.000	0.000	0.000
93	A	102	LEU	0	0.006	-0.001	38.758	0.120	0.120	0.000	0.000	0.000	0.000
94	A	103	LYS	1	0.800	0.885	41.530	6.794	6.794	0.000	0.000	0.000	0.000
95	A	104	LEU	0	-0.039	-0.032	39.945	0.167	0.167	0.000	0.000	0.000	0.000
96	A	105	LEU	0	-0.059	-0.025	39.680	0.054	0.054	0.000	0.000	0.000	0.000
97	A	106	GLU	-1	-0.782	-0.865	43.209	-6.451	-6.451	0.000	0.000	0.000	0.000
98	A	107	GLY	0	-0.033	-0.018	46.694	0.039	0.039	0.000	0.000	0.000	0.000
99	A	108	LYS	1	0.827	0.921	43.975	7.142	7.142	0.000	0.000	0.000	0.000
100	A	109	ASP	-1	-0.861	-0.923	45.663	-6.461	-6.461	0.000	0.000	0.000	0.000
101	A	110	ASN	0	-0.054	-0.034	41.030	-0.155	-0.155	0.000	0.000	0.000	0.000
102	A	111	ARG	1	0.854	0.914	41.129	7.181	7.181	0.000	0.000	0.000	0.000
103	A	112	ASN	0	-0.036	-0.009	37.773	-0.209	-0.209	0.000	0.000	0.000	0.000
104	A	113	ALA	0	-0.012	-0.016	33.986	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	114	TYR	0	-0.068	-0.040	29.070	-0.080	-0.080	0.000	0.000	0.000	0.000
106	A	115	PHE	0	0.027	0.038	26.184	-0.071	-0.071	0.000	0.000	0.000	0.000
107	A	116	LYS	1	0.822	0.885	24.431	11.581	11.581	0.000	0.000	0.000	0.000
108	A	117	THR	0	-0.010	-0.021	18.726	-0.017	-0.017	0.000	0.000	0.000	0.000
109	A	118	VAL	0	-0.053	-0.033	19.311	0.336	0.336	0.000	0.000	0.000	0.000
110	A	119	ILE	0	0.023	0.022	12.940	-0.390	-0.390	0.000	0.000	0.000	0.000
111	A	120	GLY	0	-0.002	0.000	15.333	0.933	0.933	0.000	0.000	0.000	0.000
112	A	121	TYR	0	-0.050	-0.072	7.811	-1.941	-1.941	0.000	0.000	0.000	0.000
113	A	122	CYS	0	-0.020	-0.014	11.631	2.240	2.240	0.000	0.000	0.000	0.000
114	A	123	ASP	-1	-0.734	-0.813	9.048	-24.354	-24.354	0.000	0.000	0.000	0.000
115	A	124	GLU	-1	-0.804	-0.888	8.462	-24.114	-24.114	0.000	0.000	0.000	0.000
116	A	125	ASN	0	-0.086	-0.044	11.734	2.109	2.109	0.000	0.000	0.000	0.000
117	A	126	GLY	0	-0.012	0.000	14.296	1.155	1.155	0.000	0.000	0.000	0.000
118	A	127	VAL	0	-0.004	-0.021	14.340	-1.024	-1.024	0.000	0.000	0.000	0.000
119	A	128	ARG	1	0.896	0.962	14.594	15.672	15.672	0.000	0.000	0.000	0.000
120	A	129	LEU	0	-0.002	0.010	15.990	-0.706	-0.706	0.000	0.000	0.000	0.000
121	A	130	PHE	0	-0.013	-0.008	13.134	0.580	0.580	0.000	0.000	0.000	0.000
122	A	131	LYS	1	0.888	0.921	17.717	12.017	12.017	0.000	0.000	0.000	0.000
123	A	132	GLY	0	0.025	0.011	20.589	0.005	0.005	0.000	0.000	0.000	0.000
124	A	133	ILE	0	-0.058	-0.043	22.370	-0.038	-0.038	0.000	0.000	0.000	0.000
125	A	134	VAL	0	0.031	0.038	25.951	-0.078	-0.078	0.000	0.000	0.000	0.000
126	A	135	LYS	1	0.908	0.934	28.318	8.815	8.815	0.000	0.000	0.000	0.000
127	A	136	GLY	0	0.076	0.026	32.052	-0.112	-0.112	0.000	0.000	0.000	0.000
128	A	137	ARG	1	0.821	0.916	34.725	7.988	7.988	0.000	0.000	0.000	0.000
129	A	138	VAL	0	-0.015	-0.011	36.281	-0.185	-0.185	0.000	0.000	0.000	0.000
130	A	139	SER	0	0.008	-0.017	38.028	0.145	0.145	0.000	0.000	0.000	0.000
131	A	140	GLU	-1	-0.847	-0.926	40.221	-7.007	-7.007	0.000	0.000	0.000	0.000
132	A	141	GLU	-1	-0.861	-0.921	42.326	-7.338	-7.338	0.000	0.000	0.000	0.000
133	A	142	ILE	0	-0.004	0.019	37.391	-0.235	-0.235	0.000	0.000	0.000	0.000
134	A	143	ARG	1	0.797	0.880	37.945	7.952	7.952	0.000	0.000	0.000	0.000
135	A	144	SER	0	0.016	-0.024	34.311	-0.357	-0.357	0.000	0.000	0.000	0.000
136	A	145	LYS	1	0.836	0.895	34.670	8.498	8.498	0.000	0.000	0.000	0.000
137	A	146	GLY	0	0.003	0.013	32.855	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	147	TYR	0	-0.032	-0.008	29.199	-0.271	-0.271	0.000	0.000	0.000	0.000
139	A	148	GLY	0	0.044	0.014	27.665	-0.320	-0.320	0.000	0.000	0.000	0.000
140	A	149	PHE	0	-0.058	-0.017	22.429	0.027	0.027	0.000	0.000	0.000	0.000
141	A	150	ALA	0	0.050	0.019	28.074	0.027	0.027	0.000	0.000	0.000	0.000
142	A	151	TYR	0	0.051	0.003	29.041	0.268	0.268	0.000	0.000	0.000	0.000
143	A	152	ASP	-1	-0.818	-0.918	27.802	-11.076	-11.076	0.000	0.000	0.000	0.000
144	A	153	SER	0	-0.053	-0.035	30.670	0.270	0.270	0.000	0.000	0.000	0.000
145	A	154	ILE	0	0.013	0.012	33.983	0.256	0.256	0.000	0.000	0.000	0.000
146	A	155	PHE	0	-0.033	0.004	30.243	0.166	0.166	0.000	0.000	0.000	0.000
147	A	156	ILE	0	0.009	0.023	33.455	-0.185	-0.185	0.000	0.000	0.000	0.000
148	A	157	PRO	0	-0.073	-0.018	31.058	0.005	0.005	0.000	0.000	0.000	0.000
149	A	158	GLU	-1	-0.970	-1.019	31.124	-9.432	-9.432	0.000	0.000	0.000	0.000
150	A	159	GLU	-1	-0.913	-0.949	34.554	-7.596	-7.596	0.000	0.000	0.000	0.000
151	A	160	GLU	-1	-0.819	-0.875	34.008	-8.423	-8.423	0.000	0.000	0.000	0.000
152	A	161	GLU	-1	-0.858	-0.934	36.841	-7.216	-7.216	0.000	0.000	0.000	0.000
153	A	162	ARG	1	0.694	0.829	33.551	9.030	9.030	0.000	0.000	0.000	0.000
154	A	163	THR	0	0.035	0.009	34.767	-0.167	-0.167	0.000	0.000	0.000	0.000
155	A	164	PHE	0	0.044	0.003	26.915	-0.162	-0.162	0.000	0.000	0.000	0.000
156	A	165	ALA	0	-0.027	0.007	30.476	-0.282	-0.282	0.000	0.000	0.000	0.000
157	A	166	GLU	-1	-0.821	-0.880	32.097	-8.121	-8.121	0.000	0.000	0.000	0.000
158	A	167	MET	0	-0.035	-0.001	30.492	0.124	0.124	0.000	0.000	0.000	0.000
159	A	168	THR	0	0.000	-0.033	28.357	-0.374	-0.374	0.000	0.000	0.000	0.000
160	A	169	THR	0	-0.002	-0.011	22.194	-0.142	-0.142	0.000	0.000	0.000	0.000
161	A	170	GLU	-1	-0.850	-0.939	24.290	-12.152	-12.152	0.000	0.000	0.000	0.000
162	A	171	GLU	-1	-0.782	-0.816	25.414	-9.588	-9.588	0.000	0.000	0.000	0.000
163	A	172	LYS	1	0.814	0.899	25.615	11.240	11.240	0.000	0.000	0.000	0.000
164	A	173	SER	0	-0.099	-0.056	21.748	-0.308	-0.308	0.000	0.000	0.000	0.000
165	A	174	GLN	0	-0.023	-0.036	21.472	-0.723	-0.723	0.000	0.000	0.000	0.000
166	A	175	ILE	0	0.044	0.032	23.969	0.013	0.013	0.000	0.000	0.000	0.000
167	A	176	SER	0	0.024	0.026	21.820	0.062	0.062	0.000	0.000	0.000	0.000
168	A	177	HIS	0	0.042	0.020	22.783	-0.212	-0.212	0.000	0.000	0.000	0.000
169	A	178	ARG	1	0.774	0.834	16.459	16.161	16.161	0.000	0.000	0.000	0.000
170	A	179	LYS	1	0.856	0.932	18.253	13.139	13.139	0.000	0.000	0.000	0.000
171	A	180	LYS	1	0.863	0.912	18.461	12.491	12.491	0.000	0.000	0.000	0.000
172	A	181	ALA	0	0.028	0.025	17.872	-0.045	-0.045	0.000	0.000	0.000	0.000
173	A	182	PHE	0	0.025	-0.010	11.981	-0.765	-0.765	0.000	0.000	0.000	0.000
174	A	183	GLU	-1	-0.783	-0.877	14.265	-15.819	-15.819	0.000	0.000	0.000	0.000
175	A	184	GLU	-1	-0.854	-0.887	16.674	-12.835	-12.835	0.000	0.000	0.000	0.000
176	A	185	PHE	0	-0.025	-0.013	8.185	-0.193	-0.193	0.000	0.000	0.000	0.000
177	A	186	LYS	1	0.883	0.933	11.939	15.596	15.596	0.000	0.000	0.000	0.000
178	A	187	LYS	1	0.854	0.918	12.998	12.927	12.927	0.000	0.000	0.000	0.000
179	A	188	PHE	0	0.011	-0.005	10.713	0.019	0.019	0.000	0.000	0.000	0.000
180	A	189	LEU	0	-0.054	-0.032	7.224	-0.402	-0.402	0.000	0.000	0.000	0.000
181	A	190	LEU	0	-0.008	-0.002	10.696	-0.161	-0.161	0.000	0.000	0.000	0.000
182	A	191	ASP	-1	-0.941	-0.961	13.242	-13.428	-13.428	0.000	0.000	0.000	0.000
183	A	192	ARG	1	0.798	0.900	7.479	22.087	22.087	0.000	0.000	0.000	0.000
184	A	193	ILE	0	-0.019	-0.001	12.499	0.237	0.237	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:LYS)