FMO DATABASE

FMODB ID: 1NNQZ

Calculation Name: 3MDK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MDK

Chain ID: A

ChEMBL ID:

UniProt ID: Q88N92

Base Structure: X-ray

Registration Date: 2023-09-21

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	200
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2363812.928426
FMO2-HF: Nuclear repulsion	2282589.996866
FMO2-HF: Total energy	-81222.931561
FMO2-MP2: Total energy	-81456.021377

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:6:ARG)

Summations of interaction energy for fragment #1(A:6: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.
-146.73	-136.737	14.775	-9.231	-15.539	-0.086

Interaction energy analysis for fragmet #1(A:6:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.896 / q_NPA : 0.943

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	8	ALA	0	-0.009	-0.012	2.682	-12.066	-9.400	0.945	-1.700	-1.911	-0.008
4	A	9	CYS	0	-0.003	-0.012	5.316	5.644	5.740	-0.001	-0.006	-0.089	0.000
5	A	10	TYR	0	-0.025	-0.003	8.611	-1.845	-1.845	0.000	0.000	0.000	0.000
6	A	11	SER	0	-0.009	-0.025	10.849	1.621	1.621	0.000	0.000	0.000	0.000
7	A	12	ASP	-1	-0.736	-0.868	12.783	-16.920	-16.920	0.000	0.000	0.000	0.000
8	A	13	PRO	0	0.039	0.021	13.554	0.005	0.005	0.000	0.000	0.000	0.000
9	A	14	ALA	0	0.038	0.028	15.013	0.502	0.502	0.000	0.000	0.000	0.000
10	A	15	ASP	-1	-0.759	-0.852	17.944	-15.797	-15.797	0.000	0.000	0.000	0.000
11	A	16	HIS	0	-0.058	-0.049	18.122	-1.200	-1.200	0.000	0.000	0.000	0.000
12	A	17	TYR	0	-0.039	-0.044	19.415	-0.366	-0.366	0.000	0.000	0.000	0.000
13	A	18	SER	0	-0.025	-0.054	14.626	-1.096	-1.096	0.000	0.000	0.000	0.000
14	A	19	HIS	0	-0.005	0.022	14.712	-0.553	-0.553	0.000	0.000	0.000	0.000
15	A	20	ARG	1	0.838	0.890	15.874	13.588	13.588	0.000	0.000	0.000	0.000
16	A	21	VAL	0	0.000	0.004	11.701	-0.291	-0.291	0.000	0.000	0.000	0.000
17	A	22	ARG	1	0.762	0.834	10.453	21.074	21.074	0.000	0.000	0.000	0.000
18	A	23	LEU	0	-0.011	0.000	11.794	-1.132	-1.132	0.000	0.000	0.000	0.000
19	A	24	VAL	0	0.033	0.002	13.345	-0.185	-0.185	0.000	0.000	0.000	0.000
20	A	25	LEU	0	-0.039	-0.027	7.447	-0.518	-0.518	0.000	0.000	0.000	0.000
21	A	26	ALA	0	0.001	0.011	10.024	-1.293	-1.293	0.000	0.000	0.000	0.000
22	A	27	GLU	-1	-0.773	-0.863	11.391	-16.144	-16.144	0.000	0.000	0.000	0.000
23	A	28	LYS	1	0.717	0.842	11.241	18.813	18.813	0.000	0.000	0.000	0.000
24	A	29	GLY	0	0.004	0.017	10.298	-0.243	-0.243	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.047	-0.010	6.475	-1.817	-1.817	0.000	0.000	0.000	0.000
26	A	31	SER	0	-0.020	-0.021	2.836	-11.643	-9.619	0.661	-1.016	-1.670	-0.010
27	A	32	VAL	0	0.014	0.005	2.669	-9.497	-5.936	1.218	-1.909	-2.870	-0.022
28	A	33	GLN	0	-0.063	-0.031	1.893	-37.338	-35.558	11.838	-5.156	-8.462	-0.047
29	A	34	LEU	0	0.038	0.015	3.722	9.013	8.879	0.114	0.556	-0.537	0.001
30	A	35	ILE	0	-0.049	-0.027	5.573	-3.379	-3.379	0.000	0.000	0.000	0.000
31	A	36	ASP	-1	-0.823	-0.901	8.179	-23.799	-23.799	0.000	0.000	0.000	0.000
32	A	37	VAL	0	-0.078	-0.047	11.223	0.102	0.102	0.000	0.000	0.000	0.000
33	A	38	ASP	-1	-0.816	-0.905	14.438	-14.567	-14.567	0.000	0.000	0.000	0.000
34	A	39	PRO	0	-0.008	-0.015	17.983	0.180	0.180	0.000	0.000	0.000	0.000
35	A	40	ALA	0	-0.042	-0.011	20.659	0.521	0.521	0.000	0.000	0.000	0.000
36	A	41	HIS	0	-0.095	-0.044	19.494	0.439	0.439	0.000	0.000	0.000	0.000
37	A	42	LEU	0	0.047	0.035	18.400	-0.977	-0.977	0.000	0.000	0.000	0.000
38	A	43	PRO	0	0.015	0.012	14.022	0.573	0.573	0.000	0.000	0.000	0.000
39	A	44	ARG	1	0.902	0.948	16.467	15.237	15.237	0.000	0.000	0.000	0.000
40	A	45	LYS	1	1.007	0.995	11.428	23.604	23.604	0.000	0.000	0.000	0.000
41	A	46	LEU	0	-0.022	0.025	13.520	-1.218	-1.218	0.000	0.000	0.000	0.000
42	A	47	ALA	0	0.014	-0.008	15.305	0.525	0.525	0.000	0.000	0.000	0.000
43	A	48	GLU	-1	-0.953	-0.994	15.378	-17.835	-17.835	0.000	0.000	0.000	0.000
44	A	49	VAL	0	-0.031	-0.011	12.772	0.195	0.195	0.000	0.000	0.000	0.000
45	A	50	ASN	0	-0.020	-0.021	16.039	1.016	1.016	0.000	0.000	0.000	0.000
46	A	51	PRO	0	0.000	0.011	18.413	0.061	0.061	0.000	0.000	0.000	0.000
47	A	52	TYR	0	-0.027	-0.019	21.634	0.796	0.796	0.000	0.000	0.000	0.000
48	A	53	GLY	0	-0.026	-0.008	19.534	0.186	0.186	0.000	0.000	0.000	0.000
49	A	54	SER	0	0.026	0.021	18.710	-0.161	-0.161	0.000	0.000	0.000	0.000
50	A	55	VAL	0	-0.017	0.006	15.061	-1.141	-1.141	0.000	0.000	0.000	0.000
51	A	56	PRO	0	0.028	0.009	13.944	0.924	0.924	0.000	0.000	0.000	0.000
52	A	57	THR	0	-0.070	-0.044	12.970	1.679	1.679	0.000	0.000	0.000	0.000
53	A	58	LEU	0	-0.006	0.007	7.950	-2.091	-2.091	0.000	0.000	0.000	0.000
54	A	59	VAL	0	-0.021	-0.020	8.249	2.417	2.417	0.000	0.000	0.000	0.000
55	A	60	ASP	-1	-0.808	-0.887	6.443	-34.351	-34.351	0.000	0.000	0.000	0.000
56	A	61	ARG	1	0.850	0.903	6.940	23.119	23.119	0.000	0.000	0.000	0.000
57	A	62	ASP	-1	-0.891	-0.943	8.322	-18.820	-18.820	0.000	0.000	0.000	0.000
58	A	63	LEU	0	-0.019	0.009	11.072	1.394	1.394	0.000	0.000	0.000	0.000
59	A	64	ALA	0	0.010	0.003	11.185	-1.979	-1.979	0.000	0.000	0.000	0.000
60	A	65	LEU	0	-0.027	-0.005	13.278	1.486	1.486	0.000	0.000	0.000	0.000
61	A	66	TYR	0	0.031	-0.004	14.199	-0.895	-0.895	0.000	0.000	0.000	0.000
62	A	67	GLU	-1	-0.715	-0.811	16.877	-13.690	-13.690	0.000	0.000	0.000	0.000
63	A	68	SER	0	-0.014	-0.011	17.256	-0.469	-0.469	0.000	0.000	0.000	0.000
64	A	69	THR	0	-0.042	-0.059	17.599	-0.432	-0.432	0.000	0.000	0.000	0.000
65	A	70	VAL	0	0.016	0.009	17.758	-0.203	-0.203	0.000	0.000	0.000	0.000
66	A	71	VAL	0	-0.003	0.001	12.545	-0.518	-0.518	0.000	0.000	0.000	0.000
67	A	72	MET	0	-0.019	-0.010	14.290	-0.808	-0.808	0.000	0.000	0.000	0.000
68	A	73	GLU	-1	-0.759	-0.844	16.190	-13.513	-13.513	0.000	0.000	0.000	0.000
69	A	74	TYR	0	0.016	0.017	9.894	0.326	0.326	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.022	-0.027	9.524	-0.529	-0.529	0.000	0.000	0.000	0.000
71	A	76	GLU	-1	-0.765	-0.875	13.248	-15.676	-15.676	0.000	0.000	0.000	0.000
72	A	77	GLU	-1	-0.894	-0.945	16.530	-13.283	-13.283	0.000	0.000	0.000	0.000
73	A	78	ARG	1	0.807	0.906	8.561	23.638	23.638	0.000	0.000	0.000	0.000
74	A	79	TYR	0	-0.021	-0.019	7.490	-1.009	-1.009	0.000	0.000	0.000	0.000
75	A	80	PRO	0	0.015	0.018	13.410	0.022	0.022	0.000	0.000	0.000	0.000
76	A	81	HIS	0	-0.049	-0.002	15.708	0.966	0.966	0.000	0.000	0.000	0.000
77	A	82	PRO	0	0.056	0.025	15.110	-1.034	-1.034	0.000	0.000	0.000	0.000
78	A	83	PRO	0	0.008	0.012	17.708	-0.688	-0.688	0.000	0.000	0.000	0.000
79	A	84	LEU	0	0.015	0.003	16.347	-0.066	-0.066	0.000	0.000	0.000	0.000
80	A	85	MET	0	-0.073	-0.027	20.575	0.510	0.510	0.000	0.000	0.000	0.000
81	A	86	PRO	0	0.078	0.043	23.306	0.032	0.032	0.000	0.000	0.000	0.000
82	A	87	VAL	0	0.024	0.017	25.617	-0.030	-0.030	0.000	0.000	0.000	0.000
83	A	88	TYR	0	0.018	0.009	27.193	0.070	0.070	0.000	0.000	0.000	0.000
84	A	89	PRO	0	0.038	0.005	30.200	-0.082	-0.082	0.000	0.000	0.000	0.000
85	A	90	VAL	0	0.034	0.016	31.190	-0.123	-0.123	0.000	0.000	0.000	0.000
86	A	91	ALA	0	0.018	0.025	30.409	0.021	0.021	0.000	0.000	0.000	0.000
87	A	92	ARG	1	0.853	0.918	21.858	12.394	12.394	0.000	0.000	0.000	0.000
88	A	93	GLY	0	0.008	0.004	28.118	-0.216	-0.216	0.000	0.000	0.000	0.000
89	A	94	ASN	0	-0.042	-0.034	30.717	0.075	0.075	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.054	0.026	26.174	0.004	0.004	0.000	0.000	0.000	0.000
91	A	96	ARG	1	0.830	0.871	22.697	12.196	12.196	0.000	0.000	0.000	0.000
92	A	97	LEU	0	-0.036	-0.006	27.354	-0.053	-0.053	0.000	0.000	0.000	0.000
93	A	98	LEU	0	0.000	0.003	29.380	0.115	0.115	0.000	0.000	0.000	0.000
94	A	99	MET	0	0.032	0.012	22.063	-0.018	-0.018	0.000	0.000	0.000	0.000
95	A	100	HIS	0	-0.013	-0.003	26.776	0.210	0.210	0.000	0.000	0.000	0.000
96	A	101	ARG	1	0.858	0.899	28.928	8.958	8.958	0.000	0.000	0.000	0.000
97	A	102	ILE	0	0.023	0.025	26.543	0.167	0.167	0.000	0.000	0.000	0.000
98	A	103	GLN	0	0.032	0.018	25.353	-0.479	-0.479	0.000	0.000	0.000	0.000
99	A	104	ARG	1	0.852	0.908	28.173	9.053	9.053	0.000	0.000	0.000	0.000
100	A	105	ASP	-1	-0.813	-0.879	31.845	-8.822	-8.822	0.000	0.000	0.000	0.000
101	A	106	TRP	0	-0.022	-0.021	30.012	0.084	0.084	0.000	0.000	0.000	0.000
102	A	107	CYS	0	-0.029	0.020	26.163	-0.143	-0.143	0.000	0.000	0.000	0.000
103	A	108	ALA	0	0.057	0.042	28.544	-0.047	-0.047	0.000	0.000	0.000	0.000
104	A	109	LEU	0	-0.028	-0.006	31.065	0.151	0.151	0.000	0.000	0.000	0.000
105	A	110	ALA	0	0.045	0.010	27.879	0.099	0.099	0.000	0.000	0.000	0.000
106	A	111	ASP	-1	-0.757	-0.847	26.511	-12.274	-12.274	0.000	0.000	0.000	0.000
107	A	112	THR	0	-0.057	-0.038	28.940	0.169	0.169	0.000	0.000	0.000	0.000
108	A	113	VAL	0	-0.059	-0.018	31.241	0.274	0.274	0.000	0.000	0.000	0.000
109	A	114	LEU	0	0.004	-0.010	25.188	0.081	0.081	0.000	0.000	0.000	0.000
110	A	115	ASP	-1	-0.811	-0.896	28.770	-10.512	-10.512	0.000	0.000	0.000	0.000
111	A	116	PRO	0	-0.012	-0.010	28.275	0.429	0.429	0.000	0.000	0.000	0.000
112	A	117	ARG	1	0.859	0.930	31.215	9.859	9.859	0.000	0.000	0.000	0.000
113	A	118	SER	0	-0.013	0.006	33.484	0.478	0.478	0.000	0.000	0.000	0.000
114	A	119	SER	0	0.009	0.010	35.452	0.099	0.099	0.000	0.000	0.000	0.000
115	A	120	GLU	-1	-0.807	-0.918	37.815	-8.636	-8.636	0.000	0.000	0.000	0.000
116	A	121	ALA	0	-0.026	0.013	39.700	0.003	0.003	0.000	0.000	0.000	0.000
117	A	122	ALA	0	0.082	0.045	37.637	-0.023	-0.023	0.000	0.000	0.000	0.000
118	A	123	ARG	1	0.779	0.873	33.247	9.211	9.211	0.000	0.000	0.000	0.000
119	A	124	THR	0	-0.062	-0.041	36.333	-0.127	-0.127	0.000	0.000	0.000	0.000
120	A	125	GLU	-1	-0.945	-0.983	39.102	-7.750	-7.750	0.000	0.000	0.000	0.000
121	A	126	ALA	0	0.029	0.024	35.018	0.006	0.006	0.000	0.000	0.000	0.000
122	A	127	ARG	1	0.910	0.947	33.402	9.014	9.014	0.000	0.000	0.000	0.000
123	A	128	LYS	1	0.781	0.874	35.970	7.368	7.368	0.000	0.000	0.000	0.000
124	A	129	ALA	0	0.046	0.017	38.005	0.014	0.014	0.000	0.000	0.000	0.000
125	A	130	LEU	0	0.024	0.033	30.501	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	131	ARG	1	0.913	0.950	34.995	8.008	8.008	0.000	0.000	0.000	0.000
127	A	132	GLU	-1	-0.811	-0.871	36.150	-7.516	-7.516	0.000	0.000	0.000	0.000
128	A	133	SER	0	-0.017	-0.017	35.978	0.133	0.133	0.000	0.000	0.000	0.000
129	A	134	LEU	0	-0.004	0.000	30.962	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	135	THR	0	-0.041	-0.039	34.888	0.028	0.028	0.000	0.000	0.000	0.000
131	A	136	GLY	0	-0.040	-0.014	37.795	0.098	0.098	0.000	0.000	0.000	0.000
132	A	137	VAL	0	0.004	0.001	34.024	0.121	0.121	0.000	0.000	0.000	0.000
133	A	138	SER	0	0.013	0.003	35.574	-0.119	-0.119	0.000	0.000	0.000	0.000
134	A	139	PRO	0	-0.022	-0.014	36.560	-0.107	-0.107	0.000	0.000	0.000	0.000
135	A	140	LEU	0	0.061	0.046	35.474	0.006	0.006	0.000	0.000	0.000	0.000
136	A	141	PHE	0	-0.036	-0.013	29.633	-0.126	-0.126	0.000	0.000	0.000	0.000
137	A	142	SER	0	-0.060	-0.058	33.886	-0.128	-0.128	0.000	0.000	0.000	0.000
138	A	143	GLU	-1	-0.985	-0.989	36.459	-8.060	-8.060	0.000	0.000	0.000	0.000
139	A	144	PHE	0	-0.021	0.009	31.992	0.069	0.069	0.000	0.000	0.000	0.000
140	A	145	ALA	0	-0.005	-0.002	29.208	-0.093	-0.093	0.000	0.000	0.000	0.000
141	A	146	CYS	0	-0.073	-0.036	24.836	-0.306	-0.306	0.000	0.000	0.000	0.000
142	A	147	PHE	0	0.020	-0.018	27.518	0.491	0.491	0.000	0.000	0.000	0.000
143	A	148	MET	0	-0.041	-0.007	29.351	-0.055	-0.055	0.000	0.000	0.000	0.000
144	A	149	SER	0	-0.023	-0.015	27.012	0.159	0.159	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.853	-0.928	29.727	-9.753	-9.753	0.000	0.000	0.000	0.000
146	A	151	GLU	-1	-0.952	-0.980	24.408	-12.061	-12.061	0.000	0.000	0.000	0.000
147	A	152	GLN	0	0.021	0.020	20.139	0.805	0.805	0.000	0.000	0.000	0.000
148	A	153	SER	0	0.030	-0.013	22.155	-0.258	-0.258	0.000	0.000	0.000	0.000
149	A	154	LEU	0	0.065	0.007	17.760	-0.439	-0.439	0.000	0.000	0.000	0.000
150	A	155	VAL	0	0.016	0.006	21.171	-0.044	-0.044	0.000	0.000	0.000	0.000
151	A	156	ASP	-1	-0.723	-0.811	22.766	-12.264	-12.264	0.000	0.000	0.000	0.000
152	A	157	CYS	0	-0.057	-0.027	18.683	-0.402	-0.402	0.000	0.000	0.000	0.000
153	A	158	CYS	0	-0.048	-0.020	20.657	-0.391	-0.391	0.000	0.000	0.000	0.000
154	A	159	LEU	0	-0.006	0.007	22.925	0.143	0.143	0.000	0.000	0.000	0.000
155	A	160	LEU	0	0.008	0.003	21.593	0.172	0.172	0.000	0.000	0.000	0.000
156	A	161	PRO	0	0.030	0.017	19.305	0.232	0.232	0.000	0.000	0.000	0.000
157	A	162	ILE	0	-0.005	-0.007	21.586	0.173	0.173	0.000	0.000	0.000	0.000
158	A	163	LEU	0	0.029	0.000	25.280	0.320	0.320	0.000	0.000	0.000	0.000
159	A	164	TRP	0	-0.030	-0.025	20.696	0.447	0.447	0.000	0.000	0.000	0.000
160	A	165	ARG	1	0.786	0.853	18.438	15.768	15.768	0.000	0.000	0.000	0.000
161	A	166	LEU	0	-0.024	0.005	25.164	0.353	0.353	0.000	0.000	0.000	0.000
162	A	167	PRO	0	0.035	0.011	27.055	0.355	0.355	0.000	0.000	0.000	0.000
163	A	168	VAL	0	0.022	0.014	24.980	0.315	0.315	0.000	0.000	0.000	0.000
164	A	169	LEU	0	-0.009	0.018	27.789	0.183	0.183	0.000	0.000	0.000	0.000
165	A	170	GLY	0	-0.002	0.017	30.234	0.379	0.379	0.000	0.000	0.000	0.000
166	A	171	ILE	0	-0.084	-0.054	32.072	0.387	0.387	0.000	0.000	0.000	0.000
167	A	172	GLU	-1	-0.762	-0.837	32.431	-9.010	-9.010	0.000	0.000	0.000	0.000
168	A	173	LEU	0	-0.012	-0.016	32.178	0.154	0.154	0.000	0.000	0.000	0.000
169	A	174	PRO	0	0.004	0.010	36.089	0.117	0.117	0.000	0.000	0.000	0.000
170	A	175	ARG	1	0.846	0.869	36.254	8.392	8.392	0.000	0.000	0.000	0.000
171	A	176	GLN	0	0.010	0.003	39.732	-0.067	-0.067	0.000	0.000	0.000	0.000
172	A	177	ALA	0	-0.004	0.005	36.357	0.021	0.021	0.000	0.000	0.000	0.000
173	A	178	LYS	1	0.828	0.894	35.802	8.391	8.391	0.000	0.000	0.000	0.000
174	A	179	PRO	0	0.044	0.023	35.003	-0.238	-0.238	0.000	0.000	0.000	0.000
175	A	180	LEU	0	0.007	0.013	30.720	-0.299	-0.299	0.000	0.000	0.000	0.000
176	A	181	LEU	0	-0.003	-0.015	30.899	-0.379	-0.379	0.000	0.000	0.000	0.000
177	A	182	ASP	-1	-0.749	-0.856	30.558	-9.310	-9.310	0.000	0.000	0.000	0.000
178	A	183	TYR	0	-0.091	-0.072	25.949	-0.286	-0.286	0.000	0.000	0.000	0.000
179	A	184	MET	0	-0.043	-0.025	26.573	-0.317	-0.317	0.000	0.000	0.000	0.000
180	A	185	GLU	-1	-0.979	-0.977	25.749	-10.613	-10.613	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.808	0.908	25.863	9.976	9.976	0.000	0.000	0.000	0.000
182	A	187	GLN	0	-0.001	-0.009	22.685	-1.002	-1.002	0.000	0.000	0.000	0.000
183	A	188	PHE	0	-0.007	-0.020	21.309	-0.631	-0.631	0.000	0.000	0.000	0.000
184	A	189	ALA	0	-0.002	0.007	20.664	-0.655	-0.655	0.000	0.000	0.000	0.000
185	A	190	ARG	1	0.754	0.860	18.883	14.977	14.977	0.000	0.000	0.000	0.000
186	A	191	GLU	-1	-0.905	-0.958	15.331	-17.246	-17.246	0.000	0.000	0.000	0.000
187	A	192	PRO	0	0.007	0.005	13.812	-0.997	-0.997	0.000	0.000	0.000	0.000
188	A	193	PHE	0	0.057	0.031	14.258	-0.938	-0.938	0.000	0.000	0.000	0.000
189	A	194	GLN	0	0.021	0.018	15.731	-0.911	-0.911	0.000	0.000	0.000	0.000
190	A	195	ALA	0	-0.016	-0.010	10.441	-0.569	-0.569	0.000	0.000	0.000	0.000
191	A	196	SER	0	-0.052	-0.025	10.672	-1.582	-1.582	0.000	0.000	0.000	0.000
192	A	197	LEU	0	-0.053	-0.004	12.870	-0.175	-0.175	0.000	0.000	0.000	0.000
193	A	198	SER	0	-0.001	-0.035	12.521	-0.751	-0.751	0.000	0.000	0.000	0.000
194	A	199	SER	0	0.003	-0.008	13.555	0.603	0.603	0.000	0.000	0.000	0.000
195	A	200	VAL	0	0.074	0.038	15.628	0.964	0.964	0.000	0.000	0.000	0.000
196	A	201	GLU	-1	-0.722	-0.831	15.579	-18.241	-18.241	0.000	0.000	0.000	0.000
197	A	202	ARG	1	0.817	0.913	14.567	19.343	19.343	0.000	0.000	0.000	0.000
198	A	203	GLU	-1	-0.894	-0.946	19.337	-14.361	-14.361	0.000	0.000	0.000	0.000
199	A	204	MET	0	-0.099	-0.021	20.202	0.784	0.784	0.000	0.000	0.000	0.000
200	A	205	ARG	1	0.769	0.893	23.113	12.715	12.715	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ARG)