FMO DATABASE

FMODB ID: VQQ41

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:

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	200
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2354863.250024
FMO2-HF: Nuclear repulsion	2273640.763537
FMO2-HF: Total energy	-81222.486487
FMO2-MP2: Total energy	-81455.628794

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.
-124.585	-113.57	8.453	-5.91	-13.555	-0.049

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 : 0.918 / q_NPA : 0.965

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	-0.023	-0.022	2.713	-11.866	-9.034	0.806	-1.706	-1.931	-0.007
4	A	9	CYS	0	0.011	-0.003	5.354	5.244	5.334	-0.001	-0.005	-0.084	0.000
5	A	10	TYR	0	-0.011	0.013	8.310	-1.589	-1.589	0.000	0.000	0.000	0.000
6	A	11	SER	0	0.050	0.006	10.916	1.805	1.805	0.000	0.000	0.000	0.000
7	A	12	ASP	-1	-0.766	-0.884	12.930	-17.479	-17.479	0.000	0.000	0.000	0.000
8	A	13	PRO	0	0.007	0.000	13.348	0.295	0.295	0.000	0.000	0.000	0.000
9	A	14	ALA	0	0.035	0.030	14.913	0.465	0.465	0.000	0.000	0.000	0.000
10	A	15	ASP	-1	-0.776	-0.847	17.972	-15.606	-15.606	0.000	0.000	0.000	0.000
11	A	16	HIS	0	-0.073	-0.059	18.027	-1.310	-1.310	0.000	0.000	0.000	0.000
12	A	17	TYR	0	-0.032	-0.050	19.291	-0.333	-0.333	0.000	0.000	0.000	0.000
13	A	18	SER	0	-0.019	-0.044	14.526	-1.175	-1.175	0.000	0.000	0.000	0.000
14	A	19	HIS	0	-0.029	0.001	14.560	-0.631	-0.631	0.000	0.000	0.000	0.000
15	A	20	ARG	1	0.872	0.909	15.370	13.577	13.577	0.000	0.000	0.000	0.000
16	A	21	VAL	0	-0.016	-0.006	11.385	-0.324	-0.324	0.000	0.000	0.000	0.000
17	A	22	ARG	1	0.784	0.858	10.056	21.043	21.043	0.000	0.000	0.000	0.000
18	A	23	LEU	0	-0.007	0.009	11.503	-1.232	-1.232	0.000	0.000	0.000	0.000
19	A	24	VAL	0	0.044	0.007	13.256	-0.109	-0.109	0.000	0.000	0.000	0.000
20	A	25	LEU	0	-0.042	-0.026	7.353	-0.490	-0.490	0.000	0.000	0.000	0.000
21	A	26	ALA	0	-0.005	0.001	10.060	-1.219	-1.219	0.000	0.000	0.000	0.000
22	A	27	GLU	-1	-0.807	-0.876	11.159	-16.502	-16.502	0.000	0.000	0.000	0.000
23	A	28	LYS	1	0.713	0.846	11.277	18.692	18.692	0.000	0.000	0.000	0.000
24	A	29	GLY	0	0.011	0.025	9.851	0.053	0.053	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.049	-0.013	6.635	-1.763	-1.763	0.000	0.000	0.000	0.000
26	A	31	SER	0	-0.022	-0.020	2.598	-13.729	-12.142	2.434	-1.430	-2.590	-0.017
27	A	32	VAL	0	0.020	-0.001	2.541	-6.473	-3.233	1.151	-1.629	-2.761	-0.017
28	A	33	GLN	0	-0.087	-0.042	2.520	-17.167	-13.243	3.900	-2.221	-5.603	-0.008
29	A	34	LEU	0	0.024	0.010	3.546	9.399	8.741	0.163	1.081	-0.586	0.000
30	A	35	ILE	0	-0.054	-0.029	6.078	-1.186	-1.186	0.000	0.000	0.000	0.000
31	A	36	ASP	-1	-0.847	-0.935	8.469	-24.072	-24.072	0.000	0.000	0.000	0.000
32	A	37	VAL	0	-0.076	-0.053	11.342	0.542	0.542	0.000	0.000	0.000	0.000
33	A	38	ASP	-1	-0.804	-0.904	14.686	-14.551	-14.551	0.000	0.000	0.000	0.000
34	A	39	PRO	0	-0.005	-0.007	18.056	0.217	0.217	0.000	0.000	0.000	0.000
35	A	40	ALA	0	-0.064	-0.018	20.758	0.530	0.530	0.000	0.000	0.000	0.000
36	A	41	HIS	0	-0.083	-0.043	19.926	0.453	0.453	0.000	0.000	0.000	0.000
37	A	42	LEU	0	0.019	0.021	18.721	-0.939	-0.939	0.000	0.000	0.000	0.000
38	A	43	PRO	0	0.021	0.010	14.356	0.401	0.401	0.000	0.000	0.000	0.000
39	A	44	ARG	1	0.958	0.970	16.693	14.919	14.919	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.991	0.991	11.413	23.669	23.669	0.000	0.000	0.000	0.000
41	A	46	LEU	0	-0.027	0.010	14.142	-0.607	-0.607	0.000	0.000	0.000	0.000
42	A	47	ALA	0	0.000	-0.015	15.274	0.543	0.543	0.000	0.000	0.000	0.000
43	A	48	GLU	-1	-0.976	-0.996	15.642	-17.247	-17.247	0.000	0.000	0.000	0.000
44	A	49	VAL	0	-0.010	-0.001	12.990	0.341	0.341	0.000	0.000	0.000	0.000
45	A	50	ASN	0	-0.022	-0.019	16.263	1.078	1.078	0.000	0.000	0.000	0.000
46	A	51	PRO	0	-0.009	0.006	18.497	0.085	0.085	0.000	0.000	0.000	0.000
47	A	52	TYR	0	-0.031	-0.020	21.479	0.834	0.834	0.000	0.000	0.000	0.000
48	A	53	GLY	0	-0.028	-0.001	19.589	0.191	0.191	0.000	0.000	0.000	0.000
49	A	54	SER	0	0.030	0.022	18.599	0.083	0.083	0.000	0.000	0.000	0.000
50	A	55	VAL	0	-0.033	-0.001	14.942	-1.190	-1.190	0.000	0.000	0.000	0.000
51	A	56	PRO	0	0.029	0.012	13.395	0.873	0.873	0.000	0.000	0.000	0.000
52	A	57	THR	0	-0.072	-0.047	12.702	1.592	1.592	0.000	0.000	0.000	0.000
53	A	58	LEU	0	-0.036	-0.014	7.964	-2.283	-2.283	0.000	0.000	0.000	0.000
54	A	59	VAL	0	0.004	-0.009	8.392	2.250	2.250	0.000	0.000	0.000	0.000
55	A	60	ASP	-1	-0.845	-0.914	5.888	-35.521	-35.521	0.000	0.000	0.000	0.000
56	A	61	ARG	1	0.895	0.939	6.689	24.179	24.179	0.000	0.000	0.000	0.000
57	A	62	ASP	-1	-0.944	-0.979	8.410	-18.157	-18.157	0.000	0.000	0.000	0.000
58	A	63	LEU	0	-0.022	0.007	10.397	1.200	1.200	0.000	0.000	0.000	0.000
59	A	64	ALA	0	0.022	0.000	11.155	-1.760	-1.760	0.000	0.000	0.000	0.000
60	A	65	LEU	0	-0.036	0.001	12.960	1.447	1.447	0.000	0.000	0.000	0.000
61	A	66	TYR	0	0.051	0.003	14.041	-0.963	-0.963	0.000	0.000	0.000	0.000
62	A	67	GLU	-1	-0.730	-0.831	16.664	-13.649	-13.649	0.000	0.000	0.000	0.000
63	A	68	SER	0	0.006	0.005	17.151	-0.431	-0.431	0.000	0.000	0.000	0.000
64	A	69	THR	0	-0.052	-0.075	17.641	-0.443	-0.443	0.000	0.000	0.000	0.000
65	A	70	VAL	0	0.028	0.021	17.586	-0.079	-0.079	0.000	0.000	0.000	0.000
66	A	71	VAL	0	-0.011	0.002	12.545	-0.555	-0.555	0.000	0.000	0.000	0.000
67	A	72	MET	0	-0.029	-0.020	14.403	-0.780	-0.780	0.000	0.000	0.000	0.000
68	A	73	GLU	-1	-0.771	-0.844	16.241	-13.439	-13.439	0.000	0.000	0.000	0.000
69	A	74	TYR	0	0.052	0.042	9.362	0.233	0.233	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.048	-0.034	9.622	-0.614	-0.614	0.000	0.000	0.000	0.000
71	A	76	GLU	-1	-0.779	-0.887	13.242	-15.853	-15.853	0.000	0.000	0.000	0.000
72	A	77	GLU	-1	-0.980	-0.988	16.396	-13.647	-13.647	0.000	0.000	0.000	0.000
73	A	78	ARG	1	0.821	0.919	8.948	22.949	22.949	0.000	0.000	0.000	0.000
74	A	79	TYR	0	-0.023	-0.016	6.955	-0.882	-0.882	0.000	0.000	0.000	0.000
75	A	80	PRO	0	0.039	0.025	12.761	0.064	0.064	0.000	0.000	0.000	0.000
76	A	81	HIS	0	-0.065	-0.006	15.352	0.868	0.868	0.000	0.000	0.000	0.000
77	A	82	PRO	0	0.050	0.020	15.069	-1.025	-1.025	0.000	0.000	0.000	0.000
78	A	83	PRO	0	0.030	0.016	17.929	-0.739	-0.739	0.000	0.000	0.000	0.000
79	A	84	LEU	0	0.027	0.013	16.437	0.103	0.103	0.000	0.000	0.000	0.000
80	A	85	MET	0	-0.047	-0.022	20.587	0.491	0.491	0.000	0.000	0.000	0.000
81	A	86	PRO	0	0.050	0.036	23.357	0.088	0.088	0.000	0.000	0.000	0.000
82	A	87	VAL	0	0.051	0.020	24.901	-0.127	-0.127	0.000	0.000	0.000	0.000
83	A	88	TYR	0	-0.005	-0.005	26.888	0.105	0.105	0.000	0.000	0.000	0.000
84	A	89	PRO	0	0.030	0.001	30.073	-0.109	-0.109	0.000	0.000	0.000	0.000
85	A	90	VAL	0	0.023	0.012	31.216	-0.102	-0.102	0.000	0.000	0.000	0.000
86	A	91	ALA	0	0.030	0.017	30.847	-0.024	-0.024	0.000	0.000	0.000	0.000
87	A	92	ARG	1	0.948	0.983	22.040	12.239	12.239	0.000	0.000	0.000	0.000
88	A	93	GLY	0	0.015	0.010	28.255	-0.253	-0.253	0.000	0.000	0.000	0.000
89	A	94	ASN	0	-0.004	-0.015	30.768	0.057	0.057	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.042	0.022	26.402	0.017	0.017	0.000	0.000	0.000	0.000
91	A	96	ARG	1	0.825	0.859	23.072	11.997	11.997	0.000	0.000	0.000	0.000
92	A	97	LEU	0	-0.032	-0.003	27.572	-0.056	-0.056	0.000	0.000	0.000	0.000
93	A	98	LEU	0	0.001	0.007	29.336	0.086	0.086	0.000	0.000	0.000	0.000
94	A	99	MET	0	0.036	0.017	21.912	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	100	HIS	0	-0.010	-0.004	26.950	0.226	0.226	0.000	0.000	0.000	0.000
96	A	101	ARG	1	0.856	0.901	29.188	8.998	8.998	0.000	0.000	0.000	0.000
97	A	102	ILE	0	0.030	0.030	26.575	0.163	0.163	0.000	0.000	0.000	0.000
98	A	103	GLN	0	0.003	-0.003	25.470	-0.421	-0.421	0.000	0.000	0.000	0.000
99	A	104	ARG	1	0.901	0.945	28.428	9.024	9.024	0.000	0.000	0.000	0.000
100	A	105	ASP	-1	-0.843	-0.910	31.976	-8.885	-8.885	0.000	0.000	0.000	0.000
101	A	106	TRP	0	-0.024	-0.023	29.553	0.060	0.060	0.000	0.000	0.000	0.000
102	A	107	CYS	0	-0.009	0.025	25.862	-0.150	-0.150	0.000	0.000	0.000	0.000
103	A	108	ALA	0	0.044	0.043	28.314	-0.060	-0.060	0.000	0.000	0.000	0.000
104	A	109	LEU	0	-0.018	-0.009	30.858	0.139	0.139	0.000	0.000	0.000	0.000
105	A	110	ALA	0	0.012	-0.004	27.603	0.095	0.095	0.000	0.000	0.000	0.000
106	A	111	ASP	-1	-0.751	-0.846	26.452	-12.261	-12.261	0.000	0.000	0.000	0.000
107	A	112	THR	0	-0.065	-0.034	28.859	0.178	0.178	0.000	0.000	0.000	0.000
108	A	113	VAL	0	-0.055	-0.033	30.922	0.162	0.162	0.000	0.000	0.000	0.000
109	A	114	LEU	0	-0.002	-0.005	25.218	0.091	0.091	0.000	0.000	0.000	0.000
110	A	115	ASP	-1	-0.820	-0.888	28.812	-10.574	-10.574	0.000	0.000	0.000	0.000
111	A	116	PRO	0	-0.012	-0.011	28.505	0.434	0.434	0.000	0.000	0.000	0.000
112	A	117	ARG	1	0.875	0.935	31.560	9.828	9.828	0.000	0.000	0.000	0.000
113	A	118	SER	0	-0.007	0.016	33.716	0.361	0.361	0.000	0.000	0.000	0.000
114	A	119	SER	0	0.001	0.001	35.702	0.100	0.100	0.000	0.000	0.000	0.000
115	A	120	GLU	-1	-0.778	-0.910	38.043	-8.692	-8.692	0.000	0.000	0.000	0.000
116	A	121	ALA	0	-0.046	-0.008	39.767	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	122	ALA	0	0.045	0.021	38.041	0.003	0.003	0.000	0.000	0.000	0.000
118	A	123	ARG	1	0.820	0.907	33.376	9.161	9.161	0.000	0.000	0.000	0.000
119	A	124	THR	0	-0.050	-0.041	36.661	-0.104	-0.104	0.000	0.000	0.000	0.000
120	A	125	GLU	-1	-0.945	-0.968	39.315	-7.778	-7.778	0.000	0.000	0.000	0.000
121	A	126	ALA	0	0.034	0.029	34.707	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	127	ARG	1	0.903	0.945	33.530	8.981	8.981	0.000	0.000	0.000	0.000
123	A	128	LYS	1	0.818	0.894	35.840	7.360	7.360	0.000	0.000	0.000	0.000
124	A	129	ALA	0	0.022	0.009	37.711	0.058	0.058	0.000	0.000	0.000	0.000
125	A	130	LEU	0	0.034	0.025	30.381	0.002	0.002	0.000	0.000	0.000	0.000
126	A	131	ARG	1	0.891	0.939	34.979	7.993	7.993	0.000	0.000	0.000	0.000
127	A	132	GLU	-1	-0.801	-0.888	36.215	-7.536	-7.536	0.000	0.000	0.000	0.000
128	A	133	SER	0	-0.012	0.005	35.640	0.122	0.122	0.000	0.000	0.000	0.000
129	A	134	LEU	0	0.020	0.010	30.902	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	135	THR	0	-0.060	-0.042	34.679	0.025	0.025	0.000	0.000	0.000	0.000
131	A	136	GLY	0	-0.041	-0.014	37.540	0.135	0.135	0.000	0.000	0.000	0.000
132	A	137	VAL	0	0.011	-0.002	33.902	0.125	0.125	0.000	0.000	0.000	0.000
133	A	138	SER	0	0.040	0.023	35.284	-0.145	-0.145	0.000	0.000	0.000	0.000
134	A	139	PRO	0	-0.034	-0.018	36.316	-0.121	-0.121	0.000	0.000	0.000	0.000
135	A	140	LEU	0	0.058	0.032	35.320	0.021	0.021	0.000	0.000	0.000	0.000
136	A	141	PHE	0	-0.048	-0.030	29.303	-0.134	-0.134	0.000	0.000	0.000	0.000
137	A	142	SER	0	-0.079	-0.054	33.888	-0.125	-0.125	0.000	0.000	0.000	0.000
138	A	143	GLU	-1	-0.993	-0.991	36.359	-8.063	-8.063	0.000	0.000	0.000	0.000
139	A	144	PHE	0	-0.027	0.003	32.056	0.072	0.072	0.000	0.000	0.000	0.000
140	A	145	ALA	0	-0.005	0.007	29.072	-0.069	-0.069	0.000	0.000	0.000	0.000
141	A	146	CYS	0	-0.071	-0.019	25.148	-0.393	-0.393	0.000	0.000	0.000	0.000
142	A	147	PHE	0	0.035	-0.002	27.389	0.495	0.495	0.000	0.000	0.000	0.000
143	A	148	MET	0	-0.051	-0.016	29.299	-0.066	-0.066	0.000	0.000	0.000	0.000
144	A	149	SER	0	-0.010	0.001	27.287	0.145	0.145	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.833	-0.924	29.811	-9.792	-9.792	0.000	0.000	0.000	0.000
146	A	151	GLU	-1	-0.973	-0.978	24.207	-12.240	-12.240	0.000	0.000	0.000	0.000
147	A	152	GLN	0	-0.022	-0.021	19.996	0.682	0.682	0.000	0.000	0.000	0.000
148	A	153	SER	0	0.035	-0.004	22.158	-0.084	-0.084	0.000	0.000	0.000	0.000
149	A	154	LEU	0	0.053	-0.002	17.762	-0.320	-0.320	0.000	0.000	0.000	0.000
150	A	155	VAL	0	0.030	0.014	21.151	-0.061	-0.061	0.000	0.000	0.000	0.000
151	A	156	ASP	-1	-0.730	-0.831	22.523	-12.416	-12.416	0.000	0.000	0.000	0.000
152	A	157	CYS	0	-0.045	-0.013	18.573	-0.424	-0.424	0.000	0.000	0.000	0.000
153	A	158	CYS	0	-0.050	-0.019	20.377	-0.405	-0.405	0.000	0.000	0.000	0.000
154	A	159	LEU	0	-0.002	0.005	22.719	0.168	0.168	0.000	0.000	0.000	0.000
155	A	160	LEU	0	0.001	-0.009	21.020	0.180	0.180	0.000	0.000	0.000	0.000
156	A	161	PRO	0	0.016	0.019	18.893	0.212	0.212	0.000	0.000	0.000	0.000
157	A	162	ILE	0	0.011	-0.003	21.185	0.240	0.240	0.000	0.000	0.000	0.000
158	A	163	LEU	0	0.028	0.007	24.874	0.321	0.321	0.000	0.000	0.000	0.000
159	A	164	TRP	0	-0.012	-0.019	20.463	0.454	0.454	0.000	0.000	0.000	0.000
160	A	165	ARG	1	0.791	0.860	18.335	15.717	15.717	0.000	0.000	0.000	0.000
161	A	166	LEU	0	-0.012	0.002	24.989	0.385	0.385	0.000	0.000	0.000	0.000
162	A	167	PRO	0	0.024	0.011	26.652	0.338	0.338	0.000	0.000	0.000	0.000
163	A	168	VAL	0	0.025	0.013	24.855	0.292	0.292	0.000	0.000	0.000	0.000
164	A	169	LEU	0	-0.022	0.006	27.538	0.259	0.259	0.000	0.000	0.000	0.000
165	A	170	GLY	0	-0.006	0.015	30.169	0.392	0.392	0.000	0.000	0.000	0.000
166	A	171	ILE	0	-0.071	-0.042	32.018	0.399	0.399	0.000	0.000	0.000	0.000
167	A	172	GLU	-1	-0.829	-0.898	32.394	-8.908	-8.908	0.000	0.000	0.000	0.000
168	A	173	LEU	0	-0.010	-0.007	31.761	0.226	0.226	0.000	0.000	0.000	0.000
169	A	174	PRO	0	0.015	0.009	35.582	0.095	0.095	0.000	0.000	0.000	0.000
170	A	175	ARG	1	0.887	0.917	36.450	8.308	8.308	0.000	0.000	0.000	0.000
171	A	176	GLN	0	-0.003	-0.011	39.583	-0.045	-0.045	0.000	0.000	0.000	0.000
172	A	177	ALA	0	-0.010	0.009	35.828	0.043	0.043	0.000	0.000	0.000	0.000
173	A	178	LYS	1	0.847	0.901	35.337	8.426	8.426	0.000	0.000	0.000	0.000
174	A	179	PRO	0	0.051	0.038	34.636	-0.231	-0.231	0.000	0.000	0.000	0.000
175	A	180	LEU	0	0.013	0.014	30.204	-0.309	-0.309	0.000	0.000	0.000	0.000
176	A	181	LEU	0	0.001	-0.018	30.601	-0.374	-0.374	0.000	0.000	0.000	0.000
177	A	182	ASP	-1	-0.773	-0.867	30.227	-9.370	-9.370	0.000	0.000	0.000	0.000
178	A	183	TYR	0	-0.088	-0.076	25.647	-0.395	-0.395	0.000	0.000	0.000	0.000
179	A	184	MET	0	-0.031	-0.017	26.159	-0.358	-0.358	0.000	0.000	0.000	0.000
180	A	185	GLU	-1	-0.981	-0.969	25.498	-10.620	-10.620	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.861	0.922	25.784	10.274	10.274	0.000	0.000	0.000	0.000
182	A	187	GLN	0	-0.013	-0.021	22.470	-1.135	-1.135	0.000	0.000	0.000	0.000
183	A	188	PHE	0	-0.015	-0.021	21.090	-0.660	-0.660	0.000	0.000	0.000	0.000
184	A	189	ALA	0	0.006	0.016	20.237	-0.708	-0.708	0.000	0.000	0.000	0.000
185	A	190	ARG	1	0.779	0.871	18.710	15.128	15.128	0.000	0.000	0.000	0.000
186	A	191	GLU	-1	-0.908	-0.959	15.338	-17.743	-17.743	0.000	0.000	0.000	0.000
187	A	192	PRO	0	0.014	0.009	13.640	-0.937	-0.937	0.000	0.000	0.000	0.000
188	A	193	PHE	0	0.051	0.021	13.968	-0.990	-0.990	0.000	0.000	0.000	0.000
189	A	194	GLN	0	0.015	0.015	15.431	-0.962	-0.962	0.000	0.000	0.000	0.000
190	A	195	ALA	0	-0.039	-0.017	10.243	-0.581	-0.581	0.000	0.000	0.000	0.000
191	A	196	SER	0	-0.054	-0.032	10.420	-1.664	-1.664	0.000	0.000	0.000	0.000
192	A	197	LEU	0	-0.061	-0.010	12.404	-0.383	-0.383	0.000	0.000	0.000	0.000
193	A	198	SER	0	-0.009	-0.021	12.390	-1.159	-1.159	0.000	0.000	0.000	0.000
194	A	199	SER	0	0.006	-0.020	13.422	0.820	0.820	0.000	0.000	0.000	0.000
195	A	200	VAL	0	0.086	0.040	15.378	0.971	0.971	0.000	0.000	0.000	0.000
196	A	201	GLU	-1	-0.714	-0.816	15.552	-18.210	-18.210	0.000	0.000	0.000	0.000
197	A	202	ARG	1	0.833	0.911	14.371	19.415	19.415	0.000	0.000	0.000	0.000
198	A	203	GLU	-1	-0.940	-0.962	18.987	-14.237	-14.237	0.000	0.000	0.000	0.000
199	A	204	MET	0	-0.085	-0.017	20.116	0.728	0.728	0.000	0.000	0.000	0.000
200	A	205	ARG	1	0.796	0.908	23.161	12.712	12.712	0.000	0.000	0.000	0.000

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