FMO DATABASE

FMODB ID: YZ7G2

Calculation Name: 3HKM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HKM

Chain ID: A

ChEMBL ID:

UniProt ID: Q84T68

Base Structure: X-ray

Registration Date: 2023-06-26

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	207
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2313732.471471
FMO2-HF: Nuclear repulsion	2233386.116364
FMO2-HF: Total energy	-80346.355107
FMO2-MP2: Total energy	-80576.079242

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:5:ARG)

Summations of interaction energy for fragment #1(A:5:ARG)

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.
-238.55	-239.999	69.162	-28.504	-39.21	-0.294

Interaction energy analysis for fragmet #1(A:5:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.780 / q_NPA : 0.851

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	7	ASP	-1	-0.862	-0.922	2.733	-62.895	-59.168	1.265	-2.091	-2.900	-0.007
4	A	8	GLY	0	0.002	0.003	3.531	4.567	5.182	0.004	-0.220	-0.399	0.000
5	A	9	ARG	1	0.767	0.898	2.510	70.475	74.140	2.504	-1.636	-4.533	0.005
6	A	10	ASN	0	0.035	0.013	1.953	-11.380	-12.407	9.573	-3.906	-4.640	-0.047
7	A	11	PRO	0	0.062	0.009	2.035	-25.010	-24.194	7.372	-2.905	-5.283	-0.035
8	A	12	ASN	0	0.024	0.017	3.012	-3.510	-3.901	0.119	0.898	-0.627	-0.003
9	A	13	GLN	0	-0.020	0.003	2.869	7.324	8.044	0.034	-0.213	-0.541	0.000
10	A	14	LEU	0	0.036	0.015	2.654	-14.468	-13.405	0.664	-0.610	-1.116	-0.007
11	A	15	ARG	1	0.741	0.853	5.051	41.687	41.802	-0.001	-0.002	-0.112	0.000
12	A	16	PRO	0	0.004	-0.015	6.585	2.832	2.832	0.000	0.000	0.000	0.000
13	A	17	PHE	0	-0.002	0.010	9.370	0.037	0.037	0.000	0.000	0.000	0.000
14	A	18	SER	0	-0.054	-0.024	12.133	1.648	1.648	0.000	0.000	0.000	0.000
15	A	19	CYS	0	-0.002	-0.010	15.933	-0.182	-0.182	0.000	0.000	0.000	0.000
16	A	20	THR	0	-0.030	0.009	18.921	0.580	0.580	0.000	0.000	0.000	0.000
17	A	21	ARG	1	0.859	0.909	22.537	12.505	12.505	0.000	0.000	0.000	0.000
18	A	22	ASN	0	0.018	0.005	25.231	0.198	0.198	0.000	0.000	0.000	0.000
19	A	23	PRO	0	-0.037	-0.015	24.004	0.327	0.327	0.000	0.000	0.000	0.000
20	A	24	LEU	0	-0.027	-0.016	27.211	0.097	0.097	0.000	0.000	0.000	0.000
21	A	25	ASP	-1	-0.848	-0.920	30.056	-9.403	-9.403	0.000	0.000	0.000	0.000
22	A	26	ARG	1	0.878	0.939	33.167	8.547	8.547	0.000	0.000	0.000	0.000
23	A	27	ALA	0	-0.034	-0.020	30.047	0.148	0.148	0.000	0.000	0.000	0.000
24	A	28	HIS	0	0.025	0.015	31.698	-0.239	-0.239	0.000	0.000	0.000	0.000
25	A	29	GLY	0	0.054	0.032	28.437	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	30	SER	0	-0.006	-0.011	25.394	-0.078	-0.078	0.000	0.000	0.000	0.000
27	A	31	ALA	0	0.011	0.004	20.564	0.056	0.056	0.000	0.000	0.000	0.000
28	A	32	ARG	1	0.938	0.989	19.572	13.679	13.679	0.000	0.000	0.000	0.000
29	A	33	TRP	0	0.045	-0.002	12.665	1.094	1.094	0.000	0.000	0.000	0.000
30	A	34	ALA	0	-0.011	-0.014	14.029	0.155	0.155	0.000	0.000	0.000	0.000
31	A	35	GLN	0	0.059	0.021	7.816	3.067	3.067	0.000	0.000	0.000	0.000
32	A	36	GLY	0	0.039	0.024	9.349	-2.267	-2.267	0.000	0.000	0.000	0.000
33	A	37	ASP	-1	-0.890	-0.954	10.720	-22.005	-22.005	0.000	0.000	0.000	0.000
34	A	38	THR	0	-0.068	-0.036	9.649	2.255	2.255	0.000	0.000	0.000	0.000
35	A	39	ILE	0	0.007	0.017	12.036	0.041	0.041	0.000	0.000	0.000	0.000
36	A	40	VAL	0	0.028	0.002	15.014	0.790	0.790	0.000	0.000	0.000	0.000
37	A	41	LEU	0	-0.040	-0.024	17.651	0.136	0.136	0.000	0.000	0.000	0.000
38	A	42	ALA	0	0.036	0.031	20.686	0.193	0.193	0.000	0.000	0.000	0.000
39	A	43	ALA	0	-0.020	-0.023	22.463	0.185	0.185	0.000	0.000	0.000	0.000
40	A	44	VAL	0	0.017	0.010	25.826	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	45	TYR	0	-0.043	-0.021	28.529	0.214	0.214	0.000	0.000	0.000	0.000
42	A	46	GLY	0	0.079	0.040	31.757	0.293	0.293	0.000	0.000	0.000	0.000
43	A	47	PRO	0	-0.003	0.018	33.471	-0.123	-0.123	0.000	0.000	0.000	0.000
44	A	48	LYS	1	0.969	0.993	35.727	8.332	8.332	0.000	0.000	0.000	0.000
45	A	49	PRO	0	-0.002	-0.006	37.940	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	50	GLY	0	-0.013	-0.002	41.190	0.063	0.063	0.000	0.000	0.000	0.000
47	A	51	THR	0	0.023	0.009	38.606	-0.274	-0.274	0.000	0.000	0.000	0.000
48	A	52	ARG	1	0.843	0.915	34.571	8.958	8.958	0.000	0.000	0.000	0.000
49	A	53	LYS	1	0.960	0.961	39.798	6.703	6.703	0.000	0.000	0.000	0.000
50	A	54	GLY	0	-0.001	0.005	40.784	0.171	0.171	0.000	0.000	0.000	0.000
51	A	55	GLU	-1	-0.892	-0.936	35.117	-8.900	-8.900	0.000	0.000	0.000	0.000
52	A	56	ASN	0	-0.014	-0.012	38.595	0.146	0.146	0.000	0.000	0.000	0.000
53	A	57	PRO	0	0.013	-0.003	39.880	-0.105	-0.105	0.000	0.000	0.000	0.000
54	A	58	GLU	-1	-0.903	-0.942	41.524	-7.064	-7.064	0.000	0.000	0.000	0.000
55	A	59	LYS	1	0.832	0.916	36.194	8.045	8.045	0.000	0.000	0.000	0.000
56	A	60	ALA	0	-0.009	0.011	34.370	0.069	0.069	0.000	0.000	0.000	0.000
57	A	61	SER	0	0.015	0.006	34.087	-0.148	-0.148	0.000	0.000	0.000	0.000
58	A	62	ILE	0	-0.014	-0.017	27.711	-0.032	-0.032	0.000	0.000	0.000	0.000
59	A	63	GLU	-1	-0.802	-0.887	29.763	-9.216	-9.216	0.000	0.000	0.000	0.000
60	A	64	VAL	0	-0.004	-0.018	23.470	-0.236	-0.236	0.000	0.000	0.000	0.000
61	A	65	VAL	0	-0.010	0.009	26.514	0.258	0.258	0.000	0.000	0.000	0.000
62	A	66	TRP	0	0.029	-0.005	17.102	-0.291	-0.291	0.000	0.000	0.000	0.000
63	A	67	LYS	1	0.887	0.931	23.334	11.841	11.841	0.000	0.000	0.000	0.000
64	A	68	PRO	0	0.050	0.016	21.356	-0.577	-0.577	0.000	0.000	0.000	0.000
65	A	69	MET	0	-0.011	0.009	17.481	0.194	0.194	0.000	0.000	0.000	0.000
66	A	70	THR	0	0.001	0.000	22.162	0.516	0.516	0.000	0.000	0.000	0.000
67	A	71	GLY	0	0.013	0.019	24.738	-0.240	-0.240	0.000	0.000	0.000	0.000
68	A	72	GLN	0	-0.016	-0.019	27.339	0.208	0.208	0.000	0.000	0.000	0.000
69	A	73	ILE	0	-0.012	-0.002	24.162	-0.201	-0.201	0.000	0.000	0.000	0.000
70	A	74	GLY	0	0.077	0.046	24.093	0.498	0.498	0.000	0.000	0.000	0.000
71	A	75	LYS	1	0.828	0.878	21.642	13.701	13.701	0.000	0.000	0.000	0.000
72	A	76	GLN	0	0.027	0.050	15.997	-0.606	-0.606	0.000	0.000	0.000	0.000
73	A	77	GLU	-1	-0.786	-0.895	19.895	-14.097	-14.097	0.000	0.000	0.000	0.000
74	A	78	LYS	1	0.908	0.947	20.971	11.690	11.690	0.000	0.000	0.000	0.000
75	A	79	GLU	-1	-0.810	-0.892	19.881	-14.227	-14.227	0.000	0.000	0.000	0.000
76	A	80	TYR	0	-0.009	-0.018	14.387	-0.571	-0.571	0.000	0.000	0.000	0.000
77	A	81	GLU	-1	-0.866	-0.934	19.363	-11.809	-11.809	0.000	0.000	0.000	0.000
78	A	82	MET	0	-0.016	0.004	22.607	0.146	0.146	0.000	0.000	0.000	0.000
79	A	83	THR	0	-0.022	-0.037	17.800	0.178	0.178	0.000	0.000	0.000	0.000
80	A	84	LEU	0	0.028	0.001	18.722	0.040	0.040	0.000	0.000	0.000	0.000
81	A	85	LYN	0	0.008	0.016	20.759	0.153	0.153	0.000	0.000	0.000	0.000
82	A	86	ARG	1	0.956	0.989	20.899	13.721	13.721	0.000	0.000	0.000	0.000
83	A	87	THR	0	-0.001	0.004	18.802	0.137	0.137	0.000	0.000	0.000	0.000
84	A	88	LEU	0	0.002	-0.012	21.073	0.162	0.162	0.000	0.000	0.000	0.000
85	A	89	GLN	0	-0.013	-0.013	24.021	0.235	0.235	0.000	0.000	0.000	0.000
86	A	90	SER	0	-0.019	0.006	24.090	0.427	0.427	0.000	0.000	0.000	0.000
87	A	91	ILE	0	0.027	0.007	21.878	0.240	0.240	0.000	0.000	0.000	0.000
88	A	92	CYS	0	-0.017	0.012	25.349	0.295	0.295	0.000	0.000	0.000	0.000
89	A	93	LEU	0	-0.025	-0.010	28.455	0.141	0.141	0.000	0.000	0.000	0.000
90	A	94	LEU	0	0.017	-0.007	31.259	0.309	0.309	0.000	0.000	0.000	0.000
91	A	95	THR	0	0.014	-0.003	33.783	0.249	0.249	0.000	0.000	0.000	0.000
92	A	96	VAL	0	-0.037	-0.006	35.233	0.213	0.213	0.000	0.000	0.000	0.000
93	A	97	HIS	0	0.012	0.005	35.033	0.299	0.299	0.000	0.000	0.000	0.000
94	A	98	PRO	0	0.037	0.009	38.161	-0.119	-0.119	0.000	0.000	0.000	0.000
95	A	99	ASN	0	-0.011	0.009	40.400	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	100	THR	0	0.019	0.031	35.925	0.051	0.051	0.000	0.000	0.000	0.000
97	A	101	THR	0	-0.036	-0.036	34.527	-0.131	-0.131	0.000	0.000	0.000	0.000
98	A	102	THR	0	-0.038	-0.033	29.701	0.079	0.079	0.000	0.000	0.000	0.000
99	A	103	SER	0	-0.049	-0.037	30.507	-0.195	-0.195	0.000	0.000	0.000	0.000
100	A	104	VAL	0	-0.012	-0.010	24.261	-0.020	-0.020	0.000	0.000	0.000	0.000
101	A	105	ILE	0	-0.045	-0.024	26.171	0.063	0.063	0.000	0.000	0.000	0.000
102	A	106	LEU	0	0.005	0.009	18.713	-0.267	-0.267	0.000	0.000	0.000	0.000
103	A	107	GLN	0	-0.054	-0.034	21.859	0.921	0.921	0.000	0.000	0.000	0.000
104	A	108	VAL	0	0.038	0.021	16.776	-0.502	-0.502	0.000	0.000	0.000	0.000
105	A	109	VAL	0	-0.075	-0.038	18.174	0.964	0.964	0.000	0.000	0.000	0.000
106	A	110	GLY	0	0.031	0.020	16.289	0.513	0.513	0.000	0.000	0.000	0.000
107	A	111	ASN	0	-0.020	-0.023	12.767	-1.663	-1.663	0.000	0.000	0.000	0.000
108	A	112	ASP	-1	-0.750	-0.872	8.115	-33.800	-33.800	0.000	0.000	0.000	0.000
109	A	113	GLY	0	0.104	0.071	8.034	-3.643	-3.643	0.000	0.000	0.000	0.000
110	A	114	SER	0	0.000	-0.016	6.016	0.016	0.016	0.000	0.000	0.000	0.000
111	A	115	LEU	0	-0.041	-0.013	8.576	1.831	1.831	0.000	0.000	0.000	0.000
112	A	116	LEU	0	-0.009	0.009	12.231	1.132	1.132	0.000	0.000	0.000	0.000
113	A	117	PRO	0	0.038	0.004	9.585	1.187	1.187	0.000	0.000	0.000	0.000
114	A	118	CYS	0	-0.020	0.012	10.940	1.497	1.497	0.000	0.000	0.000	0.000
115	A	119	ALA	0	0.019	0.002	12.526	1.369	1.369	0.000	0.000	0.000	0.000
116	A	120	ILE	0	0.016	0.005	15.040	1.262	1.262	0.000	0.000	0.000	0.000
117	A	121	ASN	0	-0.011	-0.005	11.692	2.116	2.116	0.000	0.000	0.000	0.000
118	A	122	ALA	0	0.028	0.010	15.802	0.977	0.977	0.000	0.000	0.000	0.000
119	A	123	CYS	0	-0.037	-0.019	17.977	1.158	1.158	0.000	0.000	0.000	0.000
120	A	124	CYS	0	-0.010	0.019	19.101	0.856	0.856	0.000	0.000	0.000	0.000
121	A	125	ALA	0	0.029	0.017	19.322	0.636	0.636	0.000	0.000	0.000	0.000
122	A	126	ALA	0	-0.031	-0.006	21.234	0.641	0.641	0.000	0.000	0.000	0.000
123	A	127	LEU	0	-0.010	-0.017	23.362	0.596	0.596	0.000	0.000	0.000	0.000
124	A	128	VAL	0	0.023	0.014	23.748	0.476	0.476	0.000	0.000	0.000	0.000
125	A	129	PHE	0	0.002	-0.005	25.932	0.356	0.356	0.000	0.000	0.000	0.000
126	A	130	ALA	0	-0.028	-0.006	27.767	0.378	0.378	0.000	0.000	0.000	0.000
127	A	131	GLY	0	-0.006	0.005	29.890	0.353	0.353	0.000	0.000	0.000	0.000
128	A	132	ILE	0	-0.060	-0.025	28.618	0.326	0.326	0.000	0.000	0.000	0.000
129	A	133	PRO	0	0.003	0.002	29.463	-0.274	-0.274	0.000	0.000	0.000	0.000
130	A	134	LEU	0	0.000	0.006	24.238	-0.111	-0.111	0.000	0.000	0.000	0.000
131	A	135	LYS	1	0.811	0.896	27.321	10.987	10.987	0.000	0.000	0.000	0.000
132	A	136	HIS	0	-0.050	-0.024	22.645	0.381	0.381	0.000	0.000	0.000	0.000
133	A	137	LEU	0	0.033	0.006	19.351	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	138	ALA	0	0.014	-0.001	18.486	0.141	0.141	0.000	0.000	0.000	0.000
135	A	139	VAL	0	-0.007	-0.002	13.254	-0.128	-0.128	0.000	0.000	0.000	0.000
136	A	140	ALA	0	-0.024	-0.011	12.905	0.109	0.109	0.000	0.000	0.000	0.000
137	A	141	ILE	0	-0.002	-0.006	6.977	-1.297	-1.297	0.000	0.000	0.000	0.000
138	A	142	GLY	0	0.040	0.032	7.412	2.545	2.545	0.000	0.000	0.000	0.000
139	A	143	CYS	0	-0.067	-0.025	5.751	-6.744	-6.744	0.000	0.000	0.000	0.000
140	A	144	GLY	0	0.058	0.015	5.991	3.913	3.913	0.000	0.000	0.000	0.000
141	A	145	VAL	0	-0.025	-0.012	7.362	-1.500	-1.500	0.000	0.000	0.000	0.000
142	A	146	LEU	0	-0.024	-0.008	4.477	-0.487	-0.367	-0.001	-0.008	-0.111	0.000
143	A	147	GLU	-1	-0.946	-0.986	8.520	-24.006	-24.006	0.000	0.000	0.000	0.000
144	A	148	ASP	-1	-0.946	-0.964	11.429	-16.118	-16.118	0.000	0.000	0.000	0.000
145	A	149	GLY	0	0.031	0.028	11.922	0.828	0.828	0.000	0.000	0.000	0.000
146	A	150	GLU	-1	-0.936	-0.983	7.872	-25.437	-25.437	0.000	0.000	0.000	0.000
147	A	151	VAL	0	-0.013	-0.006	7.635	-3.770	-3.770	0.000	0.000	0.000	0.000
148	A	152	ILE	0	-0.022	-0.016	2.389	-5.003	-3.492	2.453	-0.767	-3.197	0.002
149	A	153	LEU	0	-0.022	-0.011	2.907	6.014	7.248	0.110	-0.462	-0.882	0.002
150	A	154	ASP	-1	-0.821	-0.902	1.948	-77.859	-81.287	12.400	-4.215	-4.758	-0.066
151	A	155	THR	0	-0.005	-0.012	2.721	-11.325	-9.618	0.561	-0.978	-1.291	-0.009
152	A	156	ASN	0	-0.008	-0.022	3.265	7.623	7.988	0.003	-0.071	-0.297	0.000
153	A	157	LYS	1	0.866	0.940	5.171	23.597	23.634	-0.001	0.000	-0.036	0.000
154	A	158	ALA	0	-0.016	0.003	6.963	2.819	2.819	0.000	0.000	0.000	0.000
155	A	159	GLU	-1	-0.707	-0.830	1.692	-126.231	-138.529	32.103	-11.318	-8.487	-0.129
156	A	160	GLU	-1	-0.809	-0.884	6.000	-29.675	-29.675	0.000	0.000	0.000	0.000
157	A	161	GLN	0	-0.098	-0.035	8.524	3.808	3.808	0.000	0.000	0.000	0.000
158	A	162	GLN	0	-0.049	-0.025	6.445	0.687	0.687	0.000	0.000	0.000	0.000
159	A	163	LEU	0	0.000	0.013	5.989	1.252	1.252	0.000	0.000	0.000	0.000
160	A	164	LYS	1	0.933	0.966	10.030	20.089	20.089	0.000	0.000	0.000	0.000
161	A	165	SER	0	-0.001	-0.014	11.524	1.935	1.935	0.000	0.000	0.000	0.000
162	A	166	PHE	0	-0.004	-0.003	9.219	-2.922	-2.922	0.000	0.000	0.000	0.000
163	A	167	ALA	0	0.034	0.008	10.184	2.926	2.926	0.000	0.000	0.000	0.000
164	A	168	HIS	0	-0.002	0.014	9.932	-2.901	-2.901	0.000	0.000	0.000	0.000
165	A	169	LEU	0	0.018	0.005	11.524	2.425	2.425	0.000	0.000	0.000	0.000
166	A	170	VAL	0	-0.026	-0.017	12.911	-0.844	-0.844	0.000	0.000	0.000	0.000
167	A	171	PHE	0	0.072	0.033	11.958	1.312	1.312	0.000	0.000	0.000	0.000
168	A	172	PRO	0	0.011	0.016	17.164	0.000	0.000	0.000	0.000	0.000	0.000
169	A	173	ASN	0	0.044	0.031	17.467	0.998	0.998	0.000	0.000	0.000	0.000
170	A	194	LEU	0	0.011	0.006	16.639	-0.169	-0.169	0.000	0.000	0.000	0.000
171	A	195	ILE	0	-0.114	-0.049	19.344	0.770	0.770	0.000	0.000	0.000	0.000
172	A	196	THR	0	-0.002	-0.022	18.591	0.839	0.839	0.000	0.000	0.000	0.000
173	A	197	SER	0	-0.005	0.008	15.990	-0.825	-0.825	0.000	0.000	0.000	0.000
174	A	198	ILE	0	-0.023	-0.009	15.568	1.040	1.040	0.000	0.000	0.000	0.000
175	A	199	THR	0	0.034	0.023	14.747	-1.260	-1.260	0.000	0.000	0.000	0.000
176	A	200	HIS	0	-0.054	-0.026	13.767	1.458	1.458	0.000	0.000	0.000	0.000
177	A	201	GLY	0	0.040	0.025	14.339	-1.212	-1.212	0.000	0.000	0.000	0.000
178	A	202	VAL	0	-0.033	-0.013	16.383	0.796	0.796	0.000	0.000	0.000	0.000
179	A	203	MET	0	-0.018	-0.002	12.685	-1.643	-1.643	0.000	0.000	0.000	0.000
180	A	204	SER	0	-0.021	-0.012	17.381	1.062	1.062	0.000	0.000	0.000	0.000
181	A	205	GLU	-1	-0.934	-0.975	18.402	-13.749	-13.749	0.000	0.000	0.000	0.000
182	A	206	GLU	-1	-0.863	-0.947	18.319	-15.168	-15.168	0.000	0.000	0.000	0.000
183	A	207	ASP	-1	-0.788	-0.867	14.414	-20.452	-20.452	0.000	0.000	0.000	0.000
184	A	208	TYR	0	-0.014	-0.026	14.156	-1.496	-1.496	0.000	0.000	0.000	0.000
185	A	209	PHE	0	-0.010	-0.004	15.417	-0.551	-0.551	0.000	0.000	0.000	0.000
186	A	210	SER	0	0.007	-0.010	12.270	-0.989	-0.989	0.000	0.000	0.000	0.000
187	A	211	CYS	0	-0.075	-0.038	10.774	-2.346	-2.346	0.000	0.000	0.000	0.000
188	A	212	ILE	0	-0.030	-0.028	11.437	-1.071	-1.071	0.000	0.000	0.000	0.000
189	A	213	GLU	-1	-0.877	-0.926	12.636	-23.233	-23.233	0.000	0.000	0.000	0.000
190	A	214	ARG	1	0.899	0.954	7.031	31.588	31.588	0.000	0.000	0.000	0.000
191	A	215	GLY	0	0.014	-0.005	9.271	-1.491	-1.491	0.000	0.000	0.000	0.000
192	A	216	LEU	0	-0.020	-0.005	10.246	0.348	0.348	0.000	0.000	0.000	0.000
193	A	217	ALA	0	0.008	0.015	11.756	0.634	0.634	0.000	0.000	0.000	0.000
194	A	218	ALA	0	-0.027	-0.010	8.126	0.142	0.142	0.000	0.000	0.000	0.000
195	A	219	SER	0	-0.069	-0.051	10.065	0.792	0.792	0.000	0.000	0.000	0.000
196	A	220	SER	0	0.008	-0.010	12.463	0.299	0.299	0.000	0.000	0.000	0.000
197	A	221	ARG	1	0.964	0.979	9.679	24.891	24.891	0.000	0.000	0.000	0.000
198	A	222	ILE	0	0.010	0.015	9.777	0.397	0.397	0.000	0.000	0.000	0.000
199	A	223	SER	0	0.015	-0.018	13.694	0.985	0.985	0.000	0.000	0.000	0.000
200	A	224	ASP	-1	-0.841	-0.895	16.648	-15.609	-15.609	0.000	0.000	0.000	0.000
201	A	225	PHE	0	0.002	0.005	15.692	0.843	0.843	0.000	0.000	0.000	0.000
202	A	226	MET	0	-0.049	-0.032	16.053	0.924	0.924	0.000	0.000	0.000	0.000
203	A	227	ARG	1	0.896	0.934	19.402	14.359	14.359	0.000	0.000	0.000	0.000
204	A	228	THR	0	-0.020	0.002	21.236	0.899	0.899	0.000	0.000	0.000	0.000
205	A	229	THR	0	-0.018	-0.010	19.343	0.234	0.234	0.000	0.000	0.000	0.000
206	A	230	LEU	0	-0.051	-0.005	18.568	0.280	0.280	0.000	0.000	0.000	0.000
207	A	231	GLN	0	-0.046	-0.012	22.507	0.686	0.686	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ARG)