FMO DATABASE

FMODB ID: 6GQ3Z

Calculation Name: 4HW0-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HW0

Chain ID: A

ChEMBL ID:

UniProt ID: Q97V10

Base Structure: X-ray

Registration Date: 2025-07-10

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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	188
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-695304.614857
FMO2-HF: Nuclear repulsion	655287.457106
FMO2-HF: Total energy	-40017.157751
FMO2-MP2: Total energy	-40132.808091

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:7:LYS)

Summations of interaction energy for fragment #1(A:7: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.
-2.692	-1.004	-0.009	-0.911	-0.767	0.004

Interaction energy analysis for fragmet #1(A:7:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.154 / q_NPA : 0.046

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].
4	A	8	ARG	1	0.758	1.009	4.051	-3.597	-3.162	0.004	-0.195	-0.244	0.000
5	A	9	GLY	0	0.050	-0.077	3.813	-1.414	-0.161	-0.013	-0.716	-0.523	0.004
6	A	10	THR	0	0.073	-0.008	6.772	0.607	0.607	0.000	0.000	0.000	0.000
7	A	10	THR	0	-0.056	0.076	10.754	-0.033	-0.033	0.000	0.000	0.000	0.000
8	A	11	MET	0	0.110	-0.083	9.902	0.194	0.194	0.000	0.000	0.000	0.000
9	A	11	MET	0	-0.041	0.116	11.344	-0.025	-0.025	0.000	0.000	0.000	0.000
10	A	12	GLU	0	0.207	-0.074	8.334	0.074	0.074	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.924	-0.759	6.675	0.265	0.265	0.000	0.000	0.000	0.000
12	A	13	ILE	0	0.107	-0.088	8.769	0.282	0.282	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.107	0.088	6.181	0.025	0.025	0.000	0.000	0.000	0.000
14	A	14	MET	0	0.104	-0.102	9.449	0.075	0.075	0.000	0.000	0.000	0.000
15	A	14	MET	0	-0.126	0.083	12.932	-0.038	-0.038	0.000	0.000	0.000	0.000
16	A	15	PHE	0	0.096	-0.082	12.433	-0.023	-0.023	0.000	0.000	0.000	0.000
17	A	15	PHE	0	-0.074	0.104	12.136	-0.026	-0.026	0.000	0.000	0.000	0.000
18	A	16	ASP	0	0.045	-0.110	11.183	-0.103	-0.103	0.000	0.000	0.000	0.000
19	A	16	ASP	-1	-0.878	-0.772	9.386	1.718	1.718	0.000	0.000	0.000	0.000
20	A	17	ILE	0	0.095	-0.055	12.564	0.018	0.018	0.000	0.000	0.000	0.000
21	A	17	ILE	0	-0.078	0.070	12.811	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	18	LEU	0	0.040	-0.122	14.861	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	18	LEU	0	-0.055	0.115	16.918	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	19	ARG	0	0.048	-0.093	16.386	-0.067	-0.067	0.000	0.000	0.000	0.000
25	A	19	ARG	1	0.777	1.018	12.329	-1.003	-1.003	0.000	0.000	0.000	0.000
26	A	20	ASN	0	0.048	-0.087	17.408	-0.020	-0.020	0.000	0.000	0.000	0.000
27	A	20	ASN	0	-0.163	0.047	15.055	-0.035	-0.035	0.000	0.000	0.000	0.000
28	A	21	CYS	0	-0.016	-0.124	18.647	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	21	CYS	0	-0.216	0.209	19.584	0.006	0.006	0.000	0.000	0.000	0.000
30	A	22	GLU	0	0.229	-0.077	21.213	-0.034	-0.034	0.000	0.000	0.000	0.000
31	A	22	GLU	-1	-0.928	-0.768	22.814	0.212	0.212	0.000	0.000	0.000	0.000
32	A	23	PRO	0	0.012	-0.104	23.912	0.013	0.013	0.000	0.000	0.000	0.000
33	A	24	LYS	0	0.134	0.006	25.333	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	24	LYS	1	0.774	0.980	26.584	-0.172	-0.172	0.000	0.000	0.000	0.000
35	A	25	CYS	0	0.008	-0.117	21.444	0.017	0.017	0.000	0.000	0.000	0.000
36	A	26	GLY	0	0.071	-0.076	22.897	-0.028	-0.028	0.000	0.000	0.000	0.000
37	A	27	ILE	0	0.126	0.001	19.907	0.041	0.041	0.000	0.000	0.000	0.000
38	A	27	ILE	0	-0.054	0.126	18.235	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	28	THR	0	0.000	-0.080	18.782	0.061	0.061	0.000	0.000	0.000	0.000
40	A	28	THR	0	-0.001	0.066	21.178	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	29	ARG	0	0.141	-0.062	18.711	0.069	0.069	0.000	0.000	0.000	0.000
42	A	29	ARG	1	0.785	1.030	20.377	-0.377	-0.377	0.000	0.000	0.000	0.000
43	A	30	VAL	0	0.111	-0.081	16.736	0.072	0.072	0.000	0.000	0.000	0.000
44	A	30	VAL	0	-0.079	0.097	15.536	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	31	ILE	0	0.101	-0.073	14.482	0.112	0.112	0.000	0.000	0.000	0.000
46	A	31	ILE	0	-0.130	0.070	14.933	-0.023	-0.023	0.000	0.000	0.000	0.000
47	A	32	TYR	0	0.059	-0.118	13.711	0.177	0.177	0.000	0.000	0.000	0.000
48	A	32	TYR	0	-0.102	0.107	16.328	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	33	GLY	0	0.016	-0.098	14.622	0.096	0.096	0.000	0.000	0.000	0.000
50	A	34	ALA	0	0.073	-0.023	12.149	0.122	0.122	0.000	0.000	0.000	0.000
51	A	34	ALA	0	-0.067	0.119	11.553	-0.026	-0.026	0.000	0.000	0.000	0.000
52	A	35	GLY	0	0.058	-0.067	9.977	0.386	0.386	0.000	0.000	0.000	0.000
53	A	36	ILE	0	-0.005	-0.033	8.936	0.484	0.484	0.000	0.000	0.000	0.000
54	A	36	ILE	0	-0.090	0.102	8.330	-0.032	-0.032	0.000	0.000	0.000	0.000
55	A	37	ASN	0	0.172	-0.021	10.588	-0.138	-0.138	0.000	0.000	0.000	0.000
56	A	37	ASN	0	-0.056	0.075	10.956	-0.094	-0.094	0.000	0.000	0.000	0.000
57	A	38	TYR	0	0.193	-0.082	13.026	0.004	0.004	0.000	0.000	0.000	0.000
58	A	38	TYR	0	-0.045	0.107	17.534	0.000	0.000	0.000	0.000	0.000	0.000
59	A	39	VAL	0	0.036	-0.114	15.270	-0.027	-0.027	0.000	0.000	0.000	0.000
60	A	39	VAL	0	-0.048	0.124	14.488	0.000	0.000	0.000	0.000	0.000	0.000
61	A	40	VAL	0	0.070	-0.112	11.192	-0.119	-0.119	0.000	0.000	0.000	0.000
62	A	40	VAL	0	-0.087	0.098	9.357	0.003	0.003	0.000	0.000	0.000	0.000
63	A	41	ALA	0	0.135	-0.085	12.637	-0.041	-0.041	0.000	0.000	0.000	0.000
64	A	41	ALA	0	-0.056	0.104	14.580	0.002	0.002	0.000	0.000	0.000	0.000
65	A	42	GLN	0	0.073	-0.103	14.706	-0.032	-0.032	0.000	0.000	0.000	0.000
66	A	42	GLN	0	-0.088	0.109	18.289	-0.025	-0.025	0.000	0.000	0.000	0.000
67	A	43	LYS	0	0.138	-0.059	15.402	-0.032	-0.032	0.000	0.000	0.000	0.000
68	A	43	LYS	1	0.864	1.049	12.365	0.114	0.114	0.000	0.000	0.000	0.000
69	A	44	TYR	0	0.005	-0.114	13.917	-0.072	-0.072	0.000	0.000	0.000	0.000
70	A	44	TYR	0	-0.109	0.076	10.093	0.040	0.040	0.000	0.000	0.000	0.000
71	A	45	LEU	0	0.142	-0.076	15.213	-0.026	-0.026	0.000	0.000	0.000	0.000
72	A	45	LEU	0	-0.084	0.085	17.064	0.004	0.004	0.000	0.000	0.000	0.000
73	A	46	ASP	0	0.052	-0.101	18.243	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	46	ASP	-1	-0.907	-0.805	19.808	0.062	0.062	0.000	0.000	0.000	0.000
75	A	47	GLN	0	0.105	-0.066	17.793	-0.018	-0.018	0.000	0.000	0.000	0.000
76	A	47	GLN	0	-0.098	0.069	15.387	0.009	0.009	0.000	0.000	0.000	0.000
77	A	48	LEU	0	0.072	-0.097	18.530	-0.040	-0.040	0.000	0.000	0.000	0.000
78	A	48	LEU	0	-0.078	0.094	15.973	0.006	0.006	0.000	0.000	0.000	0.000
79	A	49	VAL	0	0.102	-0.080	19.706	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	49	VAL	0	-0.084	0.090	22.339	0.002	0.002	0.000	0.000	0.000	0.000
81	A	50	LYS	0	0.004	-0.117	22.424	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	50	LYS	1	0.793	1.009	22.262	-0.049	-0.049	0.000	0.000	0.000	0.000
83	A	51	VAL	0	0.024	-0.096	22.060	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	51	VAL	0	-0.113	0.083	20.194	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	52	GLY	0	0.070	-0.068	23.290	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	53	ALA	0	0.066	0.026	21.296	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	53	ALA	0	-0.071	0.086	20.785	0.002	0.002	0.000	0.000	0.000	0.000
88	A	54	LEU	0	0.034	-0.133	22.501	0.017	0.017	0.000	0.000	0.000	0.000
89	A	54	LEU	0	-0.051	0.093	19.297	0.007	0.007	0.000	0.000	0.000	0.000
90	A	55	ASN	0	0.134	-0.046	23.591	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	55	ASN	0	-0.087	0.076	28.028	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	56	ILE	0	0.082	-0.072	25.975	0.021	0.021	0.000	0.000	0.000	0.000
93	A	56	ILE	0	-0.091	0.082	24.626	0.001	0.001	0.000	0.000	0.000	0.000
94	A	57	LYS	0	0.037	-0.120	27.023	-0.017	-0.017	0.000	0.000	0.000	0.000
95	A	57	LYS	1	0.836	1.026	29.820	-0.130	-0.130	0.000	0.000	0.000	0.000
96	A	58	THR	0	-0.005	-0.074	28.598	0.016	0.016	0.000	0.000	0.000	0.000
97	A	58	THR	0	-0.019	0.073	30.402	0.001	0.001	0.000	0.000	0.000	0.000
98	A	59	GLU	0	0.066	-0.086	30.777	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	59	GLU	-1	-0.897	-0.817	31.448	0.159	0.159	0.000	0.000	0.000	0.000
100	A	60	ASN	0	0.053	-0.045	31.478	0.010	0.010	0.000	0.000	0.000	0.000
101	A	60	ASN	0	-0.141	0.028	32.610	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	61	ASP	0	0.125	-0.113	32.319	0.009	0.009	0.000	0.000	0.000	0.000
103	A	61	ASP	-1	-0.950	-0.817	32.602	0.127	0.127	0.000	0.000	0.000	0.000
104	A	62	ARG	0	0.098	-0.092	28.270	0.002	0.002	0.000	0.000	0.000	0.000
105	A	62	ARG	1	0.854	1.050	27.431	-0.185	-0.185	0.000	0.000	0.000	0.000
106	A	63	LYS	0	0.095	-0.101	25.457	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	63	LYS	1	0.856	1.055	23.472	-0.169	-0.169	0.000	0.000	0.000	0.000
108	A	64	ILE	0	-0.005	-0.138	25.495	0.028	0.028	0.000	0.000	0.000	0.000
109	A	64	ILE	0	-0.108	0.120	26.374	0.002	0.002	0.000	0.000	0.000	0.000
110	A	65	TYR	0	0.101	-0.085	23.013	-0.026	-0.026	0.000	0.000	0.000	0.000
111	A	65	TYR	0	-0.060	0.074	21.898	0.006	0.006	0.000	0.000	0.000	0.000
112	A	66	GLU	0	0.070	-0.131	24.484	0.026	0.026	0.000	0.000	0.000	0.000
113	A	66	GLU	-1	-0.844	-0.750	27.350	0.143	0.143	0.000	0.000	0.000	0.000
114	A	67	ILE	0	0.117	-0.060	23.626	-0.019	-0.019	0.000	0.000	0.000	0.000
115	A	67	ILE	0	-0.139	0.098	21.300	0.002	0.002	0.000	0.000	0.000	0.000
116	A	68	THR	0	-0.011	-0.097	24.408	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	68	THR	0	-0.068	0.028	25.802	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	69	GLU	0	0.178	-0.081	25.711	0.016	0.016	0.000	0.000	0.000	0.000
119	A	69	GLU	-1	-0.954	-0.817	29.192	0.099	0.099	0.000	0.000	0.000	0.000
120	A	70	LYS	0	0.042	-0.115	25.971	0.003	0.003	0.000	0.000	0.000	0.000
121	A	70	LYS	1	0.800	1.028	24.298	-0.025	-0.025	0.000	0.000	0.000	0.000
122	A	71	GLY	0	0.035	-0.096	22.032	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	72	LYS	0	0.101	-0.023	21.442	0.026	0.026	0.000	0.000	0.000	0.000
124	A	72	LYS	1	0.791	1.042	24.882	-0.175	-0.175	0.000	0.000	0.000	0.000
125	A	73	LEU	0	0.065	-0.088	22.680	0.020	0.020	0.000	0.000	0.000	0.000
126	A	73	LEU	0	-0.070	0.121	24.767	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	74	LEU	0	0.093	-0.080	20.314	-0.012	-0.012	0.000	0.000	0.000	0.000
128	A	74	LEU	0	-0.107	0.083	18.110	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	75	ARG	0	0.094	-0.082	17.837	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	75	ARG	1	0.728	0.945	18.014	-0.323	-0.323	0.000	0.000	0.000	0.000
131	A	76	THR	0	0.019	-0.108	18.120	0.031	0.031	0.000	0.000	0.000	0.000
132	A	76	THR	0	-0.052	0.078	22.262	0.003	0.003	0.000	0.000	0.000	0.000
133	A	77	HIS	0	0.085	-0.075	19.606	0.006	0.006	0.000	0.000	0.000	0.000
134	A	77	HIS	0	-0.107	0.081	19.993	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	78	ILE	0	0.125	-0.069	15.277	-0.055	-0.055	0.000	0.000	0.000	0.000
136	A	78	ILE	0	-0.117	0.072	13.225	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	79	GLU	0	0.098	-0.096	14.901	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	79	GLU	-1	-0.880	-0.774	16.289	0.335	0.335	0.000	0.000	0.000	0.000
139	A	80	GLU	0	0.098	-0.099	15.898	0.015	0.015	0.000	0.000	0.000	0.000
140	A	80	GLU	-1	-0.865	-0.766	19.540	0.053	0.053	0.000	0.000	0.000	0.000
141	A	81	PHE	0	0.061	-0.081	15.489	-0.014	-0.014	0.000	0.000	0.000	0.000
142	A	81	PHE	0	-0.118	0.049	11.247	-0.031	-0.031	0.000	0.000	0.000	0.000
143	A	82	ILE	0	0.069	-0.091	12.082	-0.122	-0.122	0.000	0.000	0.000	0.000
144	A	82	ILE	0	-0.079	0.086	10.560	0.019	0.019	0.000	0.000	0.000	0.000
145	A	83	LYS	0	0.203	-0.076	12.791	-0.022	-0.022	0.000	0.000	0.000	0.000
146	A	83	LYS	1	0.681	0.993	16.324	-0.067	-0.067	0.000	0.000	0.000	0.000
147	A	84	ILE	0	0.047	-0.111	15.238	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	84	ILE	0	-0.094	0.094	16.991	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	85	ARG	0	0.116	-0.087	12.300	-0.025	-0.025	0.000	0.000	0.000	0.000
150	A	85	ARG	1	0.642	0.939	7.382	0.133	0.133	0.000	0.000	0.000	0.000
151	A	86	GLU	0	0.022	-0.109	12.186	-0.124	-0.124	0.000	0.000	0.000	0.000
152	A	86	GLU	-1	-0.857	-0.800	9.709	0.025	0.025	0.000	0.000	0.000	0.000
153	A	87	ASN	0	0.113	-0.073	13.018	-0.020	-0.020	0.000	0.000	0.000	0.000
154	A	87	ASN	0	-0.129	0.052	17.674	0.020	0.020	0.000	0.000	0.000	0.000
155	A	88	LEU	0	0.120	-0.071	15.781	0.018	0.018	0.000	0.000	0.000	0.000
156	A	88	LEU	0	-0.120	0.087	14.811	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	89	TYR	0	0.012	-0.142	12.558	-0.031	-0.031	0.000	0.000	0.000	0.000
158	A	89	TYR	0	-0.035	0.107	7.575	-0.191	-0.191	0.000	0.000	0.000	0.000
159	A	90	SER	0	0.059	-0.069	13.913	-0.025	-0.025	0.000	0.000	0.000	0.000
160	A	90	SER	0	-0.032	0.080	15.447	0.027	0.027	0.000	0.000	0.000	0.000
161	A	91	ALA	0	0.113	-0.072	16.574	0.012	0.012	0.000	0.000	0.000	0.000
162	A	91	ALA	0	-0.089	0.099	18.987	0.001	0.001	0.000	0.000	0.000	0.000
163	A	92	LYS	0	0.080	-0.076	16.899	0.022	0.022	0.000	0.000	0.000	0.000
164	A	92	LYS	1	0.839	1.047	14.972	0.529	0.529	0.000	0.000	0.000	0.000
165	A	93	GLU	0	0.045	-0.155	17.027	-0.018	-0.018	0.000	0.000	0.000	0.000
166	A	93	GLU	-1	-0.987	-0.828	13.770	-0.215	-0.215	0.000	0.000	0.000	0.000
167	A	94	LYS	0	0.079	-0.118	18.041	0.009	0.009	0.000	0.000	0.000	0.000
168	A	94	LYS	1	0.736	0.992	20.715	0.086	0.086	0.000	0.000	0.000	0.000
169	A	95	VAL	0	0.099	-0.059	21.209	0.020	0.020	0.000	0.000	0.000	0.000
170	A	95	VAL	0	-0.109	0.085	21.460	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	96	SER	0	0.104	-0.052	20.054	0.013	0.013	0.000	0.000	0.000	0.000
172	A	96	SER	0	-0.045	0.058	19.434	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	97	GLU	0	-0.037	-0.183	21.473	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	97	GLU	-1	-0.840	-0.773	21.488	-0.092	-0.092	0.000	0.000	0.000	0.000
175	A	98	LEU	0	0.015	-0.076	23.359	0.013	0.013	0.000	0.000	0.000	0.000
176	A	98	LEU	0	-0.072	0.098	26.036	0.002	0.002	0.000	0.000	0.000	0.000
177	A	99	LEU	0	-0.036	-0.079	24.841	0.015	0.015	0.000	0.000	0.000	0.000
178	A	99	LEU	0	-0.138	0.051	23.226	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	100	ARG	0	0.162	-0.075	25.856	-0.019	-0.019	0.000	0.000	0.000	0.000
180	A	100	ARG	1	0.795	1.021	20.006	0.214	0.214	0.000	0.000	0.000	0.000
181	A	101	THR	0	0.026	-0.115	27.270	0.006	0.006	0.000	0.000	0.000	0.000
182	A	101	THR	0	-0.072	0.045	30.053	0.003	0.003	0.000	0.000	0.000	0.000
183	A	102	ASP	0	0.007	-0.092	30.327	-0.013	-0.013	0.000	0.000	0.000	0.000
184	A	102	ASP	-1	-0.965	-0.857	31.697	-0.087	-0.087	0.000	0.000	0.000	0.000
185	A	103	SER	0	0.059	-0.082	32.661	0.006	0.006	0.000	0.000	0.000	0.000
186	A	103	SER	0	-0.026	0.071	35.721	0.002	0.002	0.000	0.000	0.000	0.000
187	A	104	GLU	0	-0.161	-0.144	34.108	0.008	0.008	0.000	0.000	0.000	0.000
188	A	104	GLU	-1	-0.839	-0.902	32.938	-0.122	-0.122	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:LYS)