FMO DATABASE

FMODB ID: 52G6Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2313771.619436
FMO2-HF: Nuclear repulsion	2233426.077184
FMO2-HF: Total energy	-80345.542253
FMO2-MP2: Total energy	-80575.340801

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.
-237.788	-231.234	61.026	-28.787	-38.794	-0.278

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 : 0.796 / q_NPA : 0.859

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	-0.889	-0.943	2.955	-66.351	-62.401	0.592	-1.917	-2.625	-0.003
4	A	8	GLY	0	0.014	0.010	3.228	4.351	5.246	0.017	-0.358	-0.555	0.000
5	A	9	ARG	1	0.782	0.909	2.252	73.258	76.802	4.249	-2.192	-5.602	0.010
6	A	10	ASN	0	0.019	0.000	2.085	-10.401	-10.481	7.914	-3.203	-4.631	-0.044
7	A	11	PRO	0	0.066	0.016	2.331	-16.122	-12.770	1.655	-1.789	-3.218	-0.016
8	A	12	ASN	0	0.041	0.033	3.108	-3.524	-3.645	0.063	0.577	-0.519	-0.002
9	A	13	GLN	0	-0.044	-0.017	3.181	4.472	5.023	0.010	-0.146	-0.415	0.000
10	A	14	LEU	0	0.016	0.009	2.754	-13.408	-12.296	0.441	-0.536	-1.017	-0.006
11	A	15	ARG	1	0.745	0.871	5.161	42.893	42.893	0.000	0.000	0.000	0.000
12	A	16	PRO	0	0.020	-0.005	6.636	2.538	2.538	0.000	0.000	0.000	0.000
13	A	17	PHE	0	0.021	0.004	9.774	0.310	0.310	0.000	0.000	0.000	0.000
14	A	18	SER	0	-0.043	-0.019	12.322	1.633	1.633	0.000	0.000	0.000	0.000
15	A	19	CYS	0	0.017	-0.012	16.089	-0.086	-0.086	0.000	0.000	0.000	0.000
16	A	20	THR	0	-0.021	0.022	19.043	0.611	0.611	0.000	0.000	0.000	0.000
17	A	21	ARG	1	0.863	0.920	22.554	12.665	12.665	0.000	0.000	0.000	0.000
18	A	22	ASN	0	0.001	-0.012	24.982	0.099	0.099	0.000	0.000	0.000	0.000
19	A	23	PRO	0	-0.024	-0.004	24.164	0.251	0.251	0.000	0.000	0.000	0.000
20	A	24	LEU	0	-0.037	-0.014	27.117	0.306	0.306	0.000	0.000	0.000	0.000
21	A	25	ASP	-1	-0.841	-0.918	29.705	-9.432	-9.432	0.000	0.000	0.000	0.000
22	A	26	ARG	1	0.881	0.937	33.129	8.491	8.491	0.000	0.000	0.000	0.000
23	A	27	ALA	0	-0.044	-0.019	29.570	0.124	0.124	0.000	0.000	0.000	0.000
24	A	28	HIS	0	0.032	0.022	31.612	-0.077	-0.077	0.000	0.000	0.000	0.000
25	A	29	GLY	0	0.038	0.020	28.259	0.011	0.011	0.000	0.000	0.000	0.000
26	A	30	SER	0	-0.008	-0.012	25.365	-0.115	-0.115	0.000	0.000	0.000	0.000
27	A	31	ALA	0	0.000	0.003	20.636	0.059	0.059	0.000	0.000	0.000	0.000
28	A	32	ARG	1	0.948	0.994	19.351	14.002	14.002	0.000	0.000	0.000	0.000
29	A	33	TRP	0	0.005	-0.019	12.607	0.890	0.890	0.000	0.000	0.000	0.000
30	A	34	ALA	0	0.003	-0.008	13.907	-0.064	-0.064	0.000	0.000	0.000	0.000
31	A	35	GLN	0	0.057	0.030	8.005	2.675	2.675	0.000	0.000	0.000	0.000
32	A	36	GLY	0	-0.004	0.011	9.017	-1.692	-1.692	0.000	0.000	0.000	0.000
33	A	37	ASP	-1	-0.865	-0.936	9.934	-21.511	-21.511	0.000	0.000	0.000	0.000
34	A	38	THR	0	-0.090	-0.050	9.497	2.410	2.410	0.000	0.000	0.000	0.000
35	A	39	ILE	0	-0.025	-0.007	11.881	0.168	0.168	0.000	0.000	0.000	0.000
36	A	40	VAL	0	0.023	0.001	15.091	0.827	0.827	0.000	0.000	0.000	0.000
37	A	41	LEU	0	-0.044	-0.022	17.572	0.120	0.120	0.000	0.000	0.000	0.000
38	A	42	ALA	0	0.015	0.011	20.651	0.251	0.251	0.000	0.000	0.000	0.000
39	A	43	ALA	0	-0.019	-0.010	22.496	0.241	0.241	0.000	0.000	0.000	0.000
40	A	44	VAL	0	0.023	0.008	25.716	0.022	0.022	0.000	0.000	0.000	0.000
41	A	45	TYR	0	-0.053	-0.035	28.383	0.226	0.226	0.000	0.000	0.000	0.000
42	A	46	GLY	0	0.081	0.037	32.082	0.232	0.232	0.000	0.000	0.000	0.000
43	A	47	PRO	0	-0.019	0.017	33.685	-0.082	-0.082	0.000	0.000	0.000	0.000
44	A	48	LYS	1	0.960	0.985	35.580	8.295	8.295	0.000	0.000	0.000	0.000
45	A	49	PRO	0	0.015	0.009	38.130	-0.022	-0.022	0.000	0.000	0.000	0.000
46	A	50	GLY	0	-0.015	0.002	41.380	0.045	0.045	0.000	0.000	0.000	0.000
47	A	51	THR	0	0.018	-0.005	38.341	-0.256	-0.256	0.000	0.000	0.000	0.000
48	A	52	ARG	1	0.846	0.923	34.616	8.967	8.967	0.000	0.000	0.000	0.000
49	A	53	LYS	1	0.968	0.972	39.840	6.724	6.724	0.000	0.000	0.000	0.000
50	A	54	GLY	0	-0.017	-0.001	40.177	0.136	0.136	0.000	0.000	0.000	0.000
51	A	55	GLU	-1	-0.896	-0.939	35.526	-8.875	-8.875	0.000	0.000	0.000	0.000
52	A	56	ASN	0	0.039	-0.010	38.747	0.108	0.108	0.000	0.000	0.000	0.000
53	A	57	PRO	0	0.000	0.017	40.649	0.070	0.070	0.000	0.000	0.000	0.000
54	A	58	GLU	-1	-0.940	-0.966	41.538	-6.995	-6.995	0.000	0.000	0.000	0.000
55	A	59	LYS	1	0.841	0.919	36.410	8.067	8.067	0.000	0.000	0.000	0.000
56	A	60	ALA	0	-0.030	-0.005	34.467	0.052	0.052	0.000	0.000	0.000	0.000
57	A	61	SER	0	0.007	0.001	33.953	-0.164	-0.164	0.000	0.000	0.000	0.000
58	A	62	ILE	0	-0.009	-0.010	27.431	-0.053	-0.053	0.000	0.000	0.000	0.000
59	A	63	GLU	-1	-0.815	-0.906	29.921	-9.150	-9.150	0.000	0.000	0.000	0.000
60	A	64	VAL	0	-0.004	-0.025	23.647	-0.194	-0.194	0.000	0.000	0.000	0.000
61	A	65	VAL	0	-0.011	0.011	26.724	0.154	0.154	0.000	0.000	0.000	0.000
62	A	66	TRP	0	0.021	-0.014	16.912	-0.350	-0.350	0.000	0.000	0.000	0.000
63	A	67	LYS	1	0.888	0.936	23.216	11.918	11.918	0.000	0.000	0.000	0.000
64	A	68	PRO	0	0.053	0.028	21.579	-0.567	-0.567	0.000	0.000	0.000	0.000
65	A	69	MET	0	-0.038	-0.005	17.178	0.273	0.273	0.000	0.000	0.000	0.000
66	A	70	THR	0	-0.001	-0.011	22.137	0.521	0.521	0.000	0.000	0.000	0.000
67	A	71	GLY	0	0.017	0.026	24.825	-0.186	-0.186	0.000	0.000	0.000	0.000
68	A	72	GLN	0	-0.014	-0.023	27.292	0.118	0.118	0.000	0.000	0.000	0.000
69	A	73	ILE	0	-0.017	0.003	23.739	-0.202	-0.202	0.000	0.000	0.000	0.000
70	A	74	GLY	0	0.071	0.033	23.783	0.548	0.548	0.000	0.000	0.000	0.000
71	A	75	LYS	1	0.832	0.885	21.818	13.618	13.618	0.000	0.000	0.000	0.000
72	A	76	GLN	0	0.037	0.041	16.022	-0.613	-0.613	0.000	0.000	0.000	0.000
73	A	77	GLU	-1	-0.779	-0.900	19.419	-14.299	-14.299	0.000	0.000	0.000	0.000
74	A	78	LYS	1	0.898	0.942	20.584	11.857	11.857	0.000	0.000	0.000	0.000
75	A	79	GLU	-1	-0.817	-0.896	19.784	-14.167	-14.167	0.000	0.000	0.000	0.000
76	A	80	TYR	0	-0.032	-0.027	14.605	-0.356	-0.356	0.000	0.000	0.000	0.000
77	A	81	GLU	-1	-0.843	-0.921	19.482	-11.860	-11.860	0.000	0.000	0.000	0.000
78	A	82	MET	0	-0.018	0.005	22.603	0.278	0.278	0.000	0.000	0.000	0.000
79	A	83	THR	0	-0.019	-0.031	17.978	0.197	0.197	0.000	0.000	0.000	0.000
80	A	84	LEU	0	0.028	0.008	18.843	0.063	0.063	0.000	0.000	0.000	0.000
81	A	85	LYN	0	0.034	0.035	20.962	0.138	0.138	0.000	0.000	0.000	0.000
82	A	86	ARG	1	0.947	0.974	20.910	13.757	13.757	0.000	0.000	0.000	0.000
83	A	87	THR	0	-0.015	-0.011	18.928	0.201	0.201	0.000	0.000	0.000	0.000
84	A	88	LEU	0	0.002	-0.008	21.383	0.178	0.178	0.000	0.000	0.000	0.000
85	A	89	GLN	0	-0.017	-0.014	24.097	0.232	0.232	0.000	0.000	0.000	0.000
86	A	90	SER	0	-0.039	-0.001	24.191	0.422	0.422	0.000	0.000	0.000	0.000
87	A	91	ILE	0	0.022	0.005	21.822	0.220	0.220	0.000	0.000	0.000	0.000
88	A	92	CYS	0	-0.024	0.014	25.437	0.217	0.217	0.000	0.000	0.000	0.000
89	A	93	LEU	0	-0.038	-0.024	28.353	0.189	0.189	0.000	0.000	0.000	0.000
90	A	94	LEU	0	0.036	0.003	31.632	0.205	0.205	0.000	0.000	0.000	0.000
91	A	95	THR	0	0.008	-0.012	33.985	0.245	0.245	0.000	0.000	0.000	0.000
92	A	96	VAL	0	-0.032	0.003	34.914	0.199	0.199	0.000	0.000	0.000	0.000
93	A	97	HIS	0	0.013	0.005	35.229	0.320	0.320	0.000	0.000	0.000	0.000
94	A	98	PRO	0	0.048	0.017	38.008	-0.137	-0.137	0.000	0.000	0.000	0.000
95	A	99	ASN	0	-0.002	0.007	40.103	0.007	0.007	0.000	0.000	0.000	0.000
96	A	100	THR	0	0.024	0.023	36.096	0.055	0.055	0.000	0.000	0.000	0.000
97	A	101	THR	0	-0.036	-0.031	34.361	-0.167	-0.167	0.000	0.000	0.000	0.000
98	A	102	THR	0	-0.016	-0.008	29.677	0.082	0.082	0.000	0.000	0.000	0.000
99	A	103	SER	0	-0.041	-0.020	30.504	-0.103	-0.103	0.000	0.000	0.000	0.000
100	A	104	VAL	0	0.014	-0.009	23.965	-0.042	-0.042	0.000	0.000	0.000	0.000
101	A	105	ILE	0	-0.040	-0.019	25.892	0.055	0.055	0.000	0.000	0.000	0.000
102	A	106	LEU	0	0.011	0.017	18.413	-0.259	-0.259	0.000	0.000	0.000	0.000
103	A	107	GLN	0	-0.049	-0.024	22.127	0.749	0.749	0.000	0.000	0.000	0.000
104	A	108	VAL	0	0.039	0.014	16.834	-0.510	-0.510	0.000	0.000	0.000	0.000
105	A	109	VAL	0	-0.073	-0.034	18.088	0.894	0.894	0.000	0.000	0.000	0.000
106	A	110	GLY	0	0.051	0.031	15.965	0.489	0.489	0.000	0.000	0.000	0.000
107	A	111	ASN	0	-0.032	-0.033	12.429	-1.732	-1.732	0.000	0.000	0.000	0.000
108	A	112	ASP	-1	-0.798	-0.924	8.431	-32.907	-32.907	0.000	0.000	0.000	0.000
109	A	113	GLY	0	0.084	0.076	7.757	-4.133	-4.133	0.000	0.000	0.000	0.000
110	A	114	SER	0	-0.015	-0.014	5.934	1.337	1.337	0.000	0.000	0.000	0.000
111	A	115	LEU	0	-0.015	-0.004	8.581	1.684	1.684	0.000	0.000	0.000	0.000
112	A	116	LEU	0	-0.017	0.003	12.219	1.251	1.251	0.000	0.000	0.000	0.000
113	A	117	PRO	0	0.049	0.010	9.573	1.201	1.201	0.000	0.000	0.000	0.000
114	A	118	CYS	0	-0.008	0.023	10.886	1.464	1.464	0.000	0.000	0.000	0.000
115	A	119	ALA	0	0.011	-0.008	12.461	1.381	1.381	0.000	0.000	0.000	0.000
116	A	120	ILE	0	0.021	0.006	15.121	1.240	1.240	0.000	0.000	0.000	0.000
117	A	121	ASN	0	0.008	0.013	11.831	2.156	2.156	0.000	0.000	0.000	0.000
118	A	122	ALA	0	0.015	0.002	15.911	0.968	0.968	0.000	0.000	0.000	0.000
119	A	123	CYS	0	-0.050	-0.023	17.838	1.158	1.158	0.000	0.000	0.000	0.000
120	A	124	CYS	0	-0.014	0.016	19.106	0.866	0.866	0.000	0.000	0.000	0.000
121	A	125	ALA	0	0.026	0.020	19.502	0.635	0.635	0.000	0.000	0.000	0.000
122	A	126	ALA	0	-0.025	-0.013	21.396	0.643	0.643	0.000	0.000	0.000	0.000
123	A	127	LEU	0	0.005	-0.004	23.596	0.604	0.604	0.000	0.000	0.000	0.000
124	A	128	VAL	0	0.014	0.013	23.648	0.472	0.472	0.000	0.000	0.000	0.000
125	A	129	PHE	0	-0.006	-0.019	25.692	0.323	0.323	0.000	0.000	0.000	0.000
126	A	130	ALA	0	-0.012	0.004	27.450	0.352	0.352	0.000	0.000	0.000	0.000
127	A	131	GLY	0	-0.025	0.005	29.540	0.387	0.387	0.000	0.000	0.000	0.000
128	A	132	ILE	0	-0.056	-0.027	28.633	0.346	0.346	0.000	0.000	0.000	0.000
129	A	133	PRO	0	0.002	-0.004	29.234	-0.297	-0.297	0.000	0.000	0.000	0.000
130	A	134	LEU	0	0.006	0.010	23.970	-0.073	-0.073	0.000	0.000	0.000	0.000
131	A	135	LYS	1	0.846	0.929	26.977	10.625	10.625	0.000	0.000	0.000	0.000
132	A	136	HIS	0	-0.023	-0.014	22.776	0.363	0.363	0.000	0.000	0.000	0.000
133	A	137	LEU	0	0.017	0.000	19.676	-0.029	-0.029	0.000	0.000	0.000	0.000
134	A	138	ALA	0	0.000	-0.013	18.702	0.023	0.023	0.000	0.000	0.000	0.000
135	A	139	VAL	0	0.003	-0.001	13.059	-0.180	-0.180	0.000	0.000	0.000	0.000
136	A	140	ALA	0	-0.016	-0.016	13.088	0.004	0.004	0.000	0.000	0.000	0.000
137	A	141	ILE	0	-0.019	-0.022	7.057	-1.191	-1.191	0.000	0.000	0.000	0.000
138	A	142	GLY	0	0.033	0.026	7.461	2.192	2.192	0.000	0.000	0.000	0.000
139	A	143	CYS	0	-0.068	-0.022	5.722	-6.706	-6.706	0.000	0.000	0.000	0.000
140	A	144	GLY	0	0.062	0.016	6.057	3.726	3.726	0.000	0.000	0.000	0.000
141	A	145	VAL	0	-0.005	-0.022	7.321	-1.655	-1.655	0.000	0.000	0.000	0.000
142	A	146	LEU	0	-0.036	-0.023	4.343	-0.664	-0.539	-0.001	-0.009	-0.114	0.000
143	A	147	GLU	-1	-0.945	-0.969	8.614	-24.384	-24.384	0.000	0.000	0.000	0.000
144	A	148	ASP	-1	-0.952	-0.967	11.311	-16.158	-16.158	0.000	0.000	0.000	0.000
145	A	149	GLY	0	0.019	0.011	11.926	0.678	0.678	0.000	0.000	0.000	0.000
146	A	150	GLU	-1	-0.937	-0.975	7.613	-25.560	-25.560	0.000	0.000	0.000	0.000
147	A	151	VAL	0	0.011	0.014	7.402	-2.759	-2.759	0.000	0.000	0.000	0.000
148	A	152	ILE	0	-0.032	-0.030	2.350	-6.062	-4.713	3.127	-0.887	-3.590	0.002
149	A	153	LEU	0	-0.030	-0.011	2.998	5.485	6.503	0.102	-0.350	-0.771	0.001
150	A	154	ASP	-1	-0.838	-0.928	1.845	-77.403	-77.981	9.684	-4.643	-4.464	-0.066
151	A	155	THR	0	0.014	0.011	2.353	-16.953	-15.053	2.132	-1.852	-2.179	-0.020
152	A	156	ASN	0	0.009	-0.001	3.391	9.316	9.419	0.008	0.170	-0.281	0.000
153	A	157	LYS	1	0.962	0.980	5.321	23.487	23.525	-0.001	0.000	-0.036	0.000
154	A	158	ALA	0	-0.032	-0.020	7.102	2.317	2.317	0.000	0.000	0.000	0.000
155	A	159	GLU	-1	-0.726	-0.840	1.694	-129.445	-140.049	31.034	-11.652	-8.777	-0.134
156	A	160	GLU	-1	-0.802	-0.888	5.966	-30.966	-30.966	0.000	0.000	0.000	0.000
157	A	161	GLN	0	-0.101	-0.036	8.399	3.699	3.699	0.000	0.000	0.000	0.000
158	A	162	GLN	0	-0.055	-0.021	6.568	-0.739	-0.739	0.000	0.000	0.000	0.000
159	A	163	LEU	0	0.000	0.015	6.185	1.739	1.739	0.000	0.000	0.000	0.000
160	A	164	LYS	1	0.969	0.981	10.259	19.504	19.504	0.000	0.000	0.000	0.000
161	A	165	SER	0	-0.023	-0.016	11.898	1.680	1.680	0.000	0.000	0.000	0.000
162	A	166	PHE	0	0.031	0.008	9.480	-2.623	-2.623	0.000	0.000	0.000	0.000
163	A	167	ALA	0	0.007	0.003	10.291	2.872	2.872	0.000	0.000	0.000	0.000
164	A	168	HIS	0	-0.013	0.000	10.308	-2.931	-2.931	0.000	0.000	0.000	0.000
165	A	169	LEU	0	0.016	0.011	11.518	2.351	2.351	0.000	0.000	0.000	0.000
166	A	170	VAL	0	-0.013	0.000	13.078	-0.848	-0.848	0.000	0.000	0.000	0.000
167	A	171	PHE	0	0.056	0.027	11.749	1.240	1.240	0.000	0.000	0.000	0.000
168	A	172	PRO	0	0.003	0.016	17.007	-0.020	-0.020	0.000	0.000	0.000	0.000
169	A	173	ASN	0	0.046	0.027	17.728	1.033	1.033	0.000	0.000	0.000	0.000
170	A	194	LEU	0	0.017	0.004	16.782	-0.126	-0.126	0.000	0.000	0.000	0.000
171	A	195	ILE	0	-0.087	-0.037	19.385	0.751	0.751	0.000	0.000	0.000	0.000
172	A	196	THR	0	-0.012	-0.019	18.423	0.715	0.715	0.000	0.000	0.000	0.000
173	A	197	SER	0	0.019	0.008	16.471	-0.727	-0.727	0.000	0.000	0.000	0.000
174	A	198	ILE	0	-0.038	-0.012	15.750	0.974	0.974	0.000	0.000	0.000	0.000
175	A	199	THR	0	0.048	0.027	14.768	-1.220	-1.220	0.000	0.000	0.000	0.000
176	A	200	HIS	0	-0.059	-0.027	14.016	1.556	1.556	0.000	0.000	0.000	0.000
177	A	201	GLY	0	0.040	0.028	14.599	-1.118	-1.118	0.000	0.000	0.000	0.000
178	A	202	VAL	0	-0.042	-0.024	16.627	0.482	0.482	0.000	0.000	0.000	0.000
179	A	203	MET	0	-0.013	0.010	12.907	-1.604	-1.604	0.000	0.000	0.000	0.000
180	A	204	SER	0	-0.019	-0.005	17.666	1.014	1.014	0.000	0.000	0.000	0.000
181	A	205	GLU	-1	-0.923	-0.977	18.596	-13.693	-13.693	0.000	0.000	0.000	0.000
182	A	206	GLU	-1	-0.882	-0.955	18.547	-14.927	-14.927	0.000	0.000	0.000	0.000
183	A	207	ASP	-1	-0.804	-0.879	14.710	-20.182	-20.182	0.000	0.000	0.000	0.000
184	A	208	TYR	0	-0.021	-0.031	14.333	-1.404	-1.404	0.000	0.000	0.000	0.000
185	A	209	PHE	0	0.013	0.000	15.345	-0.592	-0.592	0.000	0.000	0.000	0.000
186	A	210	SER	0	0.042	0.030	12.527	-0.989	-0.989	0.000	0.000	0.000	0.000
187	A	211	CYS	0	-0.064	-0.029	10.694	-2.155	-2.155	0.000	0.000	0.000	0.000
188	A	212	ILE	0	-0.039	-0.027	11.332	-1.148	-1.148	0.000	0.000	0.000	0.000
189	A	213	GLU	-1	-0.909	-0.948	12.696	-22.560	-22.560	0.000	0.000	0.000	0.000
190	A	214	ARG	1	0.896	0.941	6.866	31.876	31.876	0.000	0.000	0.000	0.000
191	A	215	GLY	0	0.005	-0.017	9.216	-0.974	-0.974	0.000	0.000	0.000	0.000
192	A	216	LEU	0	0.002	0.009	10.211	0.269	0.269	0.000	0.000	0.000	0.000
193	A	217	ALA	0	0.013	0.017	12.428	0.545	0.545	0.000	0.000	0.000	0.000
194	A	218	ALA	0	-0.005	0.004	8.180	-0.128	-0.128	0.000	0.000	0.000	0.000
195	A	219	SER	0	-0.056	-0.048	10.250	0.655	0.655	0.000	0.000	0.000	0.000
196	A	220	SER	0	0.038	0.016	12.207	0.233	0.233	0.000	0.000	0.000	0.000
197	A	221	ARG	1	0.977	0.991	9.809	24.955	24.955	0.000	0.000	0.000	0.000
198	A	222	ILE	0	0.003	0.004	9.575	0.736	0.736	0.000	0.000	0.000	0.000
199	A	223	SER	0	0.017	-0.004	13.535	0.899	0.899	0.000	0.000	0.000	0.000
200	A	224	ASP	-1	-0.905	-0.947	16.535	-15.240	-15.240	0.000	0.000	0.000	0.000
201	A	225	PHE	0	-0.036	-0.017	15.617	0.810	0.810	0.000	0.000	0.000	0.000
202	A	226	MET	0	-0.068	-0.044	16.174	1.003	1.003	0.000	0.000	0.000	0.000
203	A	227	ARG	1	0.882	0.936	19.619	14.172	14.172	0.000	0.000	0.000	0.000
204	A	228	THR	0	0.003	0.016	21.124	0.867	0.867	0.000	0.000	0.000	0.000
205	A	229	THR	0	0.017	0.004	19.486	0.412	0.412	0.000	0.000	0.000	0.000
206	A	230	LEU	0	-0.094	-0.023	18.555	0.456	0.456	0.000	0.000	0.000	0.000
207	A	231	GLN	0	-0.014	0.001	22.502	0.628	0.628	0.000	0.000	0.000	0.000

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