FMO DATABASE

FMODB ID: 49GZN

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	OptH
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	-2315592.735827
FMO2-HF: Nuclear repulsion	2235248.707593
FMO2-HF: Total energy	-80344.028234
FMO2-MP2: Total energy	-80573.996867

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.
-240.518	-220.181	47.215	-27.991	-39.555	-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 : 0.777 / q_NPA : 0.864

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	-0.920	-0.972	3.197	-64.350	-60.902	0.169	-1.519	-2.097	0.000
4	A	8	GLY	0	0.009	0.006	3.304	4.200	5.085	0.014	-0.357	-0.542	0.000
5	A	9	ARG	1	0.856	0.959	2.319	69.928	73.530	3.950	-2.308	-5.244	0.012
6	A	10	ASN	0	0.049	0.016	2.060	-12.349	-12.325	7.843	-3.344	-4.523	-0.044
7	A	11	PRO	0	0.051	0.011	2.335	-18.255	-14.624	2.212	-2.192	-3.651	-0.021
8	A	12	ASN	0	0.009	-0.007	3.136	-2.051	-1.953	0.299	0.430	-0.826	-0.004
9	A	13	GLN	0	-0.048	-0.017	3.118	5.262	5.857	0.015	-0.166	-0.444	0.000
10	A	14	LEU	0	0.011	0.010	2.731	-13.597	-12.432	0.310	-0.558	-0.917	-0.006
11	A	15	ARG	1	0.785	0.896	5.293	41.837	41.917	-0.001	-0.001	-0.078	0.000
12	A	16	PRO	0	0.008	-0.011	6.877	2.562	2.562	0.000	0.000	0.000	0.000
13	A	17	PHE	0	0.012	0.002	10.045	0.401	0.401	0.000	0.000	0.000	0.000
14	A	18	SER	0	-0.052	-0.019	12.469	1.623	1.623	0.000	0.000	0.000	0.000
15	A	19	CYS	0	-0.009	-0.021	16.151	0.052	0.052	0.000	0.000	0.000	0.000
16	A	20	THR	0	-0.005	0.028	19.085	0.644	0.644	0.000	0.000	0.000	0.000
17	A	21	ARG	1	0.893	0.937	22.618	12.572	12.572	0.000	0.000	0.000	0.000
18	A	22	ASN	0	-0.008	-0.015	25.011	0.084	0.084	0.000	0.000	0.000	0.000
19	A	23	PRO	0	-0.014	0.006	24.379	0.249	0.249	0.000	0.000	0.000	0.000
20	A	24	LEU	0	-0.052	-0.025	27.159	0.326	0.326	0.000	0.000	0.000	0.000
21	A	25	ASP	-1	-0.816	-0.906	29.806	-9.393	-9.393	0.000	0.000	0.000	0.000
22	A	26	ARG	1	0.864	0.930	33.238	8.476	8.476	0.000	0.000	0.000	0.000
23	A	27	ALA	0	-0.045	-0.024	29.653	0.122	0.122	0.000	0.000	0.000	0.000
24	A	28	HIS	0	0.020	0.021	31.675	-0.053	-0.053	0.000	0.000	0.000	0.000
25	A	29	GLY	0	0.059	-0.012	28.276	0.004	0.004	0.000	0.000	0.000	0.000
26	A	30	SER	0	0.016	-0.003	25.424	-0.156	-0.156	0.000	0.000	0.000	0.000
27	A	31	ALA	0	0.021	0.003	20.633	0.053	0.053	0.000	0.000	0.000	0.000
28	A	32	ARG	1	0.958	1.005	19.505	14.168	14.168	0.000	0.000	0.000	0.000
29	A	33	TRP	0	-0.020	-0.041	12.553	0.973	0.973	0.000	0.000	0.000	0.000
30	A	34	ALA	0	0.011	-0.004	14.055	-0.065	-0.065	0.000	0.000	0.000	0.000
31	A	35	GLN	0	0.082	0.052	8.451	2.517	2.517	0.000	0.000	0.000	0.000
32	A	36	GLY	0	0.012	0.015	9.234	-1.597	-1.597	0.000	0.000	0.000	0.000
33	A	37	ASP	-1	-0.860	-0.932	10.134	-21.363	-21.363	0.000	0.000	0.000	0.000
34	A	38	THR	0	-0.113	-0.073	9.856	2.213	2.213	0.000	0.000	0.000	0.000
35	A	39	ILE	0	0.014	0.000	12.106	0.110	0.110	0.000	0.000	0.000	0.000
36	A	40	VAL	0	0.016	0.004	15.275	0.811	0.811	0.000	0.000	0.000	0.000
37	A	41	LEU	0	-0.050	-0.026	17.718	0.103	0.103	0.000	0.000	0.000	0.000
38	A	42	ALA	0	0.017	0.012	20.758	0.247	0.247	0.000	0.000	0.000	0.000
39	A	43	ALA	0	-0.018	-0.011	22.570	0.236	0.236	0.000	0.000	0.000	0.000
40	A	44	VAL	0	0.029	0.009	25.929	0.017	0.017	0.000	0.000	0.000	0.000
41	A	45	TYR	0	-0.061	-0.038	28.412	0.217	0.217	0.000	0.000	0.000	0.000
42	A	46	GLY	0	0.081	0.037	32.085	0.228	0.228	0.000	0.000	0.000	0.000
43	A	47	PRO	0	-0.012	0.005	33.677	-0.067	-0.067	0.000	0.000	0.000	0.000
44	A	48	LYS	1	0.956	0.991	35.555	8.258	8.258	0.000	0.000	0.000	0.000
45	A	49	PRO	0	0.009	0.009	38.129	-0.024	-0.024	0.000	0.000	0.000	0.000
46	A	50	GLY	0	-0.020	-0.003	41.369	0.048	0.048	0.000	0.000	0.000	0.000
47	A	51	THR	0	0.028	0.002	38.533	-0.255	-0.255	0.000	0.000	0.000	0.000
48	A	52	ARG	1	0.949	0.983	35.898	8.831	8.831	0.000	0.000	0.000	0.000
49	A	53	LYS	1	0.966	0.966	39.859	6.765	6.765	0.000	0.000	0.000	0.000
50	A	54	GLY	0	-0.018	0.001	40.189	0.138	0.138	0.000	0.000	0.000	0.000
51	A	55	GLU	-1	-0.891	-0.932	35.808	-8.874	-8.874	0.000	0.000	0.000	0.000
52	A	56	ASN	0	0.068	-0.014	38.709	0.043	0.043	0.000	0.000	0.000	0.000
53	A	57	PRO	0	-0.034	0.002	40.600	0.089	0.089	0.000	0.000	0.000	0.000
54	A	58	GLU	-1	-0.953	-0.967	41.455	-6.984	-6.984	0.000	0.000	0.000	0.000
55	A	59	LYS	1	0.856	0.936	35.999	8.124	8.124	0.000	0.000	0.000	0.000
56	A	60	ALA	0	-0.043	-0.015	34.456	0.053	0.053	0.000	0.000	0.000	0.000
57	A	61	SER	0	0.006	0.004	33.929	-0.148	-0.148	0.000	0.000	0.000	0.000
58	A	62	ILE	0	0.005	-0.005	27.336	-0.055	-0.055	0.000	0.000	0.000	0.000
59	A	63	GLU	-1	-0.932	-0.983	29.875	-9.163	-9.163	0.000	0.000	0.000	0.000
60	A	64	VAL	0	-0.018	-0.025	23.715	-0.216	-0.216	0.000	0.000	0.000	0.000
61	A	65	VAL	0	0.009	0.022	26.786	0.165	0.165	0.000	0.000	0.000	0.000
62	A	66	TRP	0	-0.015	-0.012	17.188	-0.295	-0.295	0.000	0.000	0.000	0.000
63	A	67	LYS	1	0.914	0.951	23.372	11.352	11.352	0.000	0.000	0.000	0.000
64	A	68	PRO	0	0.047	0.031	21.786	-0.578	-0.578	0.000	0.000	0.000	0.000
65	A	69	MET	0	-0.044	-0.013	17.159	0.276	0.276	0.000	0.000	0.000	0.000
66	A	70	THR	0	-0.002	-0.010	22.303	0.551	0.551	0.000	0.000	0.000	0.000
67	A	71	GLY	0	0.013	0.023	24.897	-0.186	-0.186	0.000	0.000	0.000	0.000
68	A	72	GLN	0	0.002	-0.019	27.401	0.091	0.091	0.000	0.000	0.000	0.000
69	A	73	ILE	0	-0.033	-0.001	23.646	-0.173	-0.173	0.000	0.000	0.000	0.000
70	A	74	GLY	0	0.068	0.045	23.792	0.518	0.518	0.000	0.000	0.000	0.000
71	A	75	LYS	1	0.912	0.922	22.252	13.289	13.289	0.000	0.000	0.000	0.000
72	A	76	GLN	0	0.063	0.037	15.897	-0.675	-0.675	0.000	0.000	0.000	0.000
73	A	77	GLU	-1	-0.812	-0.922	19.495	-14.285	-14.285	0.000	0.000	0.000	0.000
74	A	78	LYS	1	0.955	0.969	20.735	11.629	11.629	0.000	0.000	0.000	0.000
75	A	79	GLU	-1	-0.915	-0.950	19.142	-14.745	-14.745	0.000	0.000	0.000	0.000
76	A	80	TYR	0	-0.017	-0.011	14.416	-0.243	-0.243	0.000	0.000	0.000	0.000
77	A	81	GLU	-1	-0.860	-0.938	19.556	-11.733	-11.733	0.000	0.000	0.000	0.000
78	A	82	MET	0	-0.010	0.018	22.675	0.292	0.292	0.000	0.000	0.000	0.000
79	A	83	THR	0	0.011	-0.031	18.044	0.218	0.218	0.000	0.000	0.000	0.000
80	A	84	LEU	0	0.018	0.013	18.838	0.042	0.042	0.000	0.000	0.000	0.000
81	A	85	LYN	0	0.051	0.035	20.960	0.099	0.099	0.000	0.000	0.000	0.000
82	A	86	ARG	1	0.940	0.980	20.753	13.920	13.920	0.000	0.000	0.000	0.000
83	A	87	THR	0	-0.044	-0.035	18.930	0.029	0.029	0.000	0.000	0.000	0.000
84	A	88	LEU	0	-0.005	-0.008	21.629	0.160	0.160	0.000	0.000	0.000	0.000
85	A	89	GLN	0	-0.028	-0.020	24.032	0.194	0.194	0.000	0.000	0.000	0.000
86	A	90	SER	0	-0.047	-0.003	24.030	0.386	0.386	0.000	0.000	0.000	0.000
87	A	91	ILE	0	0.022	0.010	21.971	0.209	0.209	0.000	0.000	0.000	0.000
88	A	92	CYS	0	-0.018	0.024	25.304	0.242	0.242	0.000	0.000	0.000	0.000
89	A	93	LEU	0	-0.033	-0.021	28.243	0.189	0.189	0.000	0.000	0.000	0.000
90	A	94	LEU	0	0.031	0.004	31.528	0.219	0.219	0.000	0.000	0.000	0.000
91	A	95	THR	0	-0.002	-0.027	33.878	0.251	0.251	0.000	0.000	0.000	0.000
92	A	96	VAL	0	-0.019	0.013	34.989	0.201	0.201	0.000	0.000	0.000	0.000
93	A	97	HIS	0	0.001	0.003	35.501	0.318	0.318	0.000	0.000	0.000	0.000
94	A	98	PRO	0	0.051	0.016	37.941	-0.139	-0.139	0.000	0.000	0.000	0.000
95	A	99	ASN	0	0.018	0.019	40.027	-0.022	-0.022	0.000	0.000	0.000	0.000
96	A	100	THR	0	0.008	0.018	35.971	0.058	0.058	0.000	0.000	0.000	0.000
97	A	101	THR	0	-0.018	-0.026	34.265	-0.164	-0.164	0.000	0.000	0.000	0.000
98	A	102	THR	0	-0.014	-0.003	29.774	0.088	0.088	0.000	0.000	0.000	0.000
99	A	103	SER	0	-0.035	-0.020	30.539	-0.095	-0.095	0.000	0.000	0.000	0.000
100	A	104	VAL	0	0.027	-0.001	23.957	-0.033	-0.033	0.000	0.000	0.000	0.000
101	A	105	ILE	0	-0.042	-0.019	25.858	0.080	0.080	0.000	0.000	0.000	0.000
102	A	106	LEU	0	0.005	0.014	18.551	-0.259	-0.259	0.000	0.000	0.000	0.000
103	A	107	GLN	0	-0.049	-0.026	22.271	0.751	0.751	0.000	0.000	0.000	0.000
104	A	108	VAL	0	0.017	0.006	17.077	-0.529	-0.529	0.000	0.000	0.000	0.000
105	A	109	VAL	0	-0.067	-0.028	18.295	0.880	0.880	0.000	0.000	0.000	0.000
106	A	110	GLY	0	0.047	0.019	16.168	0.503	0.503	0.000	0.000	0.000	0.000
107	A	111	ASN	0	-0.043	-0.033	12.471	-1.772	-1.772	0.000	0.000	0.000	0.000
108	A	112	ASP	-1	-0.796	-0.919	9.140	-31.067	-31.067	0.000	0.000	0.000	0.000
109	A	113	GLY	0	0.089	0.077	7.805	-4.077	-4.077	0.000	0.000	0.000	0.000
110	A	114	SER	0	0.001	-0.001	6.036	1.217	1.217	0.000	0.000	0.000	0.000
111	A	115	LEU	0	-0.016	-0.007	8.705	1.641	1.641	0.000	0.000	0.000	0.000
112	A	116	LEU	0	-0.023	0.001	12.363	1.267	1.267	0.000	0.000	0.000	0.000
113	A	117	PRO	0	0.060	0.014	9.545	1.200	1.200	0.000	0.000	0.000	0.000
114	A	118	CYS	0	0.011	0.035	11.065	1.006	1.006	0.000	0.000	0.000	0.000
115	A	119	ALA	0	-0.016	-0.021	12.508	1.361	1.361	0.000	0.000	0.000	0.000
116	A	120	ILE	0	0.002	-0.002	14.941	1.235	1.235	0.000	0.000	0.000	0.000
117	A	121	ASN	0	0.033	0.033	11.840	2.475	2.475	0.000	0.000	0.000	0.000
118	A	122	ALA	0	0.009	-0.003	15.863	0.967	0.967	0.000	0.000	0.000	0.000
119	A	123	CYS	0	-0.044	-0.021	17.853	1.163	1.163	0.000	0.000	0.000	0.000
120	A	124	CYS	0	-0.007	0.016	18.962	0.840	0.840	0.000	0.000	0.000	0.000
121	A	125	ALA	0	0.020	0.017	19.519	0.631	0.631	0.000	0.000	0.000	0.000
122	A	126	ALA	0	-0.039	-0.018	21.349	0.652	0.652	0.000	0.000	0.000	0.000
123	A	127	LEU	0	0.006	-0.003	23.494	0.602	0.602	0.000	0.000	0.000	0.000
124	A	128	VAL	0	0.016	0.014	23.616	0.483	0.483	0.000	0.000	0.000	0.000
125	A	129	PHE	0	-0.050	0.004	25.643	0.313	0.313	0.000	0.000	0.000	0.000
126	A	130	ALA	0	-0.012	0.004	27.412	0.353	0.353	0.000	0.000	0.000	0.000
127	A	131	GLY	0	-0.027	0.005	29.486	0.387	0.387	0.000	0.000	0.000	0.000
128	A	132	ILE	0	-0.061	-0.028	28.538	0.351	0.351	0.000	0.000	0.000	0.000
129	A	133	PRO	0	0.006	-0.003	29.167	-0.296	-0.296	0.000	0.000	0.000	0.000
130	A	134	LEU	0	0.014	0.009	24.119	-0.065	-0.065	0.000	0.000	0.000	0.000
131	A	135	LYS	1	0.871	0.938	27.138	10.510	10.510	0.000	0.000	0.000	0.000
132	A	136	HIS	0	-0.038	-0.018	22.764	0.368	0.368	0.000	0.000	0.000	0.000
133	A	137	LEU	0	0.018	-0.001	19.560	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	138	ALA	0	0.008	-0.008	18.575	0.045	0.045	0.000	0.000	0.000	0.000
135	A	139	VAL	0	-0.005	0.001	13.214	-0.141	-0.141	0.000	0.000	0.000	0.000
136	A	140	ALA	0	-0.018	-0.016	12.950	-0.052	-0.052	0.000	0.000	0.000	0.000
137	A	141	ILE	0	-0.022	-0.024	7.017	-1.188	-1.188	0.000	0.000	0.000	0.000
138	A	142	GLY	0	0.025	0.023	7.425	2.248	2.248	0.000	0.000	0.000	0.000
139	A	143	CYS	0	-0.057	-0.020	5.587	-6.846	-6.846	0.000	0.000	0.000	0.000
140	A	144	GLY	0	0.055	0.009	5.907	3.735	3.735	0.000	0.000	0.000	0.000
141	A	145	VAL	0	-0.029	-0.023	7.171	-1.953	-1.953	0.000	0.000	0.000	0.000
142	A	146	LEU	0	-0.017	-0.016	4.294	-0.796	-0.653	-0.001	-0.010	-0.132	0.000
143	A	147	GLU	-1	-0.948	-0.973	8.573	-24.499	-24.499	0.000	0.000	0.000	0.000
144	A	148	ASP	-1	-0.950	-0.968	11.294	-16.054	-16.054	0.000	0.000	0.000	0.000
145	A	149	GLY	0	0.028	0.016	11.944	0.612	0.612	0.000	0.000	0.000	0.000
146	A	150	GLU	-1	-0.954	-0.982	7.480	-25.785	-25.785	0.000	0.000	0.000	0.000
147	A	151	VAL	0	0.040	0.021	7.054	-2.841	-2.841	0.000	0.000	0.000	0.000
148	A	152	ILE	0	-0.045	-0.027	2.350	-6.312	-5.608	4.777	-1.240	-4.240	0.001
149	A	153	LEU	0	-0.043	-0.014	2.774	5.358	6.532	0.238	-0.415	-0.996	0.002
150	A	154	ASP	-1	-0.842	-0.944	2.060	-78.762	-77.045	7.287	-4.390	-4.614	-0.066
151	A	155	THR	0	-0.005	0.007	2.375	-13.173	-11.278	1.651	-1.638	-1.907	-0.016
152	A	156	ASN	0	-0.014	-0.007	3.431	8.474	8.552	0.009	0.175	-0.261	0.000
153	A	157	LYS	1	0.965	0.980	5.459	22.950	22.950	0.000	0.000	0.000	0.000
154	A	158	ALA	0	-0.044	-0.028	7.137	2.073	2.073	0.000	0.000	0.000	0.000
155	A	159	GLU	-1	-0.718	-0.852	1.836	-128.037	-126.939	18.443	-10.458	-9.083	-0.152
156	A	160	GLU	-1	-0.827	-0.909	6.035	-29.858	-29.858	0.000	0.000	0.000	0.000
157	A	161	GLN	0	-0.057	-0.017	8.357	3.150	3.150	0.000	0.000	0.000	0.000
158	A	162	GLN	0	-0.074	-0.028	6.791	-1.468	-1.468	0.000	0.000	0.000	0.000
159	A	163	LEU	0	-0.003	0.018	6.186	1.626	1.626	0.000	0.000	0.000	0.000
160	A	164	LYS	1	0.975	0.981	10.123	19.349	19.349	0.000	0.000	0.000	0.000
161	A	165	SER	0	-0.054	-0.038	11.650	1.766	1.766	0.000	0.000	0.000	0.000
162	A	166	PHE	0	0.028	0.002	9.115	-2.522	-2.522	0.000	0.000	0.000	0.000
163	A	167	ALA	0	0.009	0.011	10.184	2.865	2.865	0.000	0.000	0.000	0.000
164	A	168	HIS	0	-0.029	0.000	10.292	-3.259	-3.259	0.000	0.000	0.000	0.000
165	A	169	LEU	0	0.019	0.013	11.509	2.279	2.279	0.000	0.000	0.000	0.000
166	A	170	VAL	0	0.025	0.009	12.915	-0.973	-0.973	0.000	0.000	0.000	0.000
167	A	171	PHE	0	0.021	0.010	11.864	1.274	1.274	0.000	0.000	0.000	0.000
168	A	172	PRO	0	0.017	0.021	17.070	0.010	0.010	0.000	0.000	0.000	0.000
169	A	173	ASN	0	0.050	0.032	18.078	0.821	0.821	0.000	0.000	0.000	0.000
170	A	194	LEU	0	0.019	0.007	16.839	-0.121	-0.121	0.000	0.000	0.000	0.000
171	A	195	ILE	0	-0.096	-0.042	19.361	0.764	0.764	0.000	0.000	0.000	0.000
172	A	196	THR	0	-0.040	-0.026	18.745	0.336	0.336	0.000	0.000	0.000	0.000
173	A	197	SER	0	0.014	0.002	16.149	-0.921	-0.921	0.000	0.000	0.000	0.000
174	A	198	ILE	0	-0.023	-0.004	15.749	1.042	1.042	0.000	0.000	0.000	0.000
175	A	199	THR	0	0.026	0.015	14.692	-1.189	-1.189	0.000	0.000	0.000	0.000
176	A	200	HIS	0	-0.015	-0.006	13.923	1.603	1.603	0.000	0.000	0.000	0.000
177	A	201	GLY	0	0.035	0.025	14.338	-1.110	-1.110	0.000	0.000	0.000	0.000
178	A	202	VAL	0	-0.032	-0.023	16.201	0.556	0.556	0.000	0.000	0.000	0.000
179	A	203	MET	0	0.013	0.035	12.804	-1.542	-1.542	0.000	0.000	0.000	0.000
180	A	204	SER	0	0.032	0.049	17.531	0.734	0.734	0.000	0.000	0.000	0.000
181	A	205	GLU	-1	-0.915	-0.974	18.411	-13.789	-13.789	0.000	0.000	0.000	0.000
182	A	206	GLU	-1	-0.897	-0.964	18.478	-15.078	-15.078	0.000	0.000	0.000	0.000
183	A	207	ASP	-1	-0.866	-0.934	14.682	-20.878	-20.878	0.000	0.000	0.000	0.000
184	A	208	TYR	0	-0.048	-0.054	14.201	-1.250	-1.250	0.000	0.000	0.000	0.000
185	A	209	PHE	0	0.039	-0.006	15.250	-0.658	-0.658	0.000	0.000	0.000	0.000
186	A	210	SER	0	0.077	0.060	12.319	-1.142	-1.142	0.000	0.000	0.000	0.000
187	A	211	CYS	0	-0.036	-0.017	10.565	-2.259	-2.259	0.000	0.000	0.000	0.000
188	A	212	ILE	0	-0.044	-0.016	11.231	-1.192	-1.192	0.000	0.000	0.000	0.000
189	A	213	GLU	-1	-0.964	-0.977	13.087	-21.319	-21.319	0.000	0.000	0.000	0.000
190	A	214	ARG	1	0.893	0.942	6.496	33.774	33.774	0.000	0.000	0.000	0.000
191	A	215	GLY	0	0.012	-0.016	9.138	-1.026	-1.026	0.000	0.000	0.000	0.000
192	A	216	LEU	0	0.013	0.015	10.123	0.270	0.270	0.000	0.000	0.000	0.000
193	A	217	ALA	0	0.007	0.019	12.221	0.534	0.534	0.000	0.000	0.000	0.000
194	A	218	ALA	0	-0.007	0.006	8.101	-0.171	-0.171	0.000	0.000	0.000	0.000
195	A	219	SER	0	-0.042	-0.054	10.115	0.757	0.757	0.000	0.000	0.000	0.000
196	A	220	SER	0	0.031	0.014	12.194	0.275	0.275	0.000	0.000	0.000	0.000
197	A	221	ARG	1	0.990	1.000	9.682	25.466	25.466	0.000	0.000	0.000	0.000
198	A	222	ILE	0	0.003	0.007	10.043	0.784	0.784	0.000	0.000	0.000	0.000
199	A	223	SER	0	0.015	-0.013	13.632	0.967	0.967	0.000	0.000	0.000	0.000
200	A	224	ASP	-1	-0.906	-0.941	16.565	-15.586	-15.586	0.000	0.000	0.000	0.000
201	A	225	PHE	0	-0.052	-0.024	15.691	0.768	0.768	0.000	0.000	0.000	0.000
202	A	226	MET	0	-0.070	-0.049	16.311	1.049	1.049	0.000	0.000	0.000	0.000
203	A	227	ARG	1	0.874	0.931	19.760	14.199	14.199	0.000	0.000	0.000	0.000
204	A	228	THR	0	0.016	0.026	21.203	0.873	0.873	0.000	0.000	0.000	0.000
205	A	229	THR	0	0.002	-0.001	19.536	0.461	0.461	0.000	0.000	0.000	0.000
206	A	230	LEU	0	-0.087	-0.024	19.013	0.415	0.415	0.000	0.000	0.000	0.000
207	A	231	GLN	0	-0.035	-0.010	22.677	0.612	0.612	0.000	0.000	0.000	0.000

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