FMO DATABASE

FMODB ID: 174KZ

Calculation Name: 3Q0X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3Q0X

Chain ID: A

ChEMBL ID:

UniProt ID: A9CQL4

Base Structure: X-ray

Registration Date: 2023-06-21

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	206
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2074496.19153
FMO2-HF: Nuclear repulsion	1992545.034055
FMO2-HF: Total energy	-81951.157475
FMO2-MP2: Total energy	-82193.044974

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:16:PHE)

Summations of interaction energy for fragment #1(A:16:PHE)

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.
-34.737	-13.407	13.87	-10.298	-24.906	-0.027

Interaction energy analysis for fragmet #1(A:16:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.007

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	18	LEU	0	0.004	-0.018	2.416	-1.988	1.134	1.747	-1.319	-3.550	0.005
4	A	19	SER	0	-0.068	-0.020	4.719	-0.650	-0.368	0.001	-0.039	-0.244	0.000
5	A	20	THR	0	-0.034	-0.034	7.085	-0.267	-0.267	0.000	0.000	0.000	0.000
6	A	21	ALA	0	-0.052	-0.009	2.998	-1.127	-0.248	0.317	-0.341	-0.855	0.002
7	A	22	THR	0	0.014	0.012	4.673	-0.448	-0.336	-0.001	-0.013	-0.099	0.000
8	A	23	THR	0	-0.034	-0.033	5.378	-0.325	-0.325	0.000	0.000	0.000	0.000
9	A	24	LEU	0	-0.016	-0.005	6.966	0.055	0.055	0.000	0.000	0.000	0.000
10	A	25	PHE	0	0.043	0.015	8.998	0.043	0.043	0.000	0.000	0.000	0.000
11	A	26	TRP	0	-0.025	-0.027	9.907	-0.024	-0.024	0.000	0.000	0.000	0.000
12	A	27	ARG	1	0.960	0.989	12.290	0.102	0.102	0.000	0.000	0.000	0.000
13	A	28	PRO	0	-0.005	0.012	15.374	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	29	VAL	0	-0.009	-0.002	16.820	0.003	0.003	0.000	0.000	0.000	0.000
15	A	30	PRO	0	0.059	0.056	19.429	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	31	VAL	0	-0.052	-0.038	18.646	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	32	HIS	0	0.012	0.006	22.089	0.003	0.003	0.000	0.000	0.000	0.000
18	A	33	VAL	0	-0.027	-0.009	21.957	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	34	LYS	1	0.833	0.888	23.759	0.099	0.099	0.000	0.000	0.000	0.000
20	A	35	GLN	0	0.031	0.025	24.450	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	36	GLN	0	-0.003	-0.004	26.224	0.011	0.011	0.000	0.000	0.000	0.000
22	A	37	ASP	-1	-0.902	-0.962	28.368	-0.088	-0.088	0.000	0.000	0.000	0.000
23	A	38	ARG	1	0.735	0.867	23.896	0.116	0.116	0.000	0.000	0.000	0.000
24	A	39	GLU	-1	-0.882	-0.931	29.834	-0.075	-0.075	0.000	0.000	0.000	0.000
25	A	40	ASP	-1	-0.824	-0.890	28.676	-0.095	-0.095	0.000	0.000	0.000	0.000
26	A	41	VAL	0	-0.028	-0.021	26.053	0.005	0.005	0.000	0.000	0.000	0.000
27	A	42	LEU	0	-0.048	-0.012	24.981	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	43	GLU	-1	-0.816	-0.912	22.373	-0.114	-0.114	0.000	0.000	0.000	0.000
29	A	44	GLU	-1	-0.871	-0.947	21.044	-0.096	-0.096	0.000	0.000	0.000	0.000
30	A	45	LEU	0	-0.029	-0.019	16.970	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	46	THR	0	-0.045	-0.040	12.689	0.006	0.006	0.000	0.000	0.000	0.000
32	A	47	PHE	0	0.024	0.014	12.209	-0.018	-0.018	0.000	0.000	0.000	0.000
33	A	48	ARG	1	0.805	0.866	7.164	0.135	0.135	0.000	0.000	0.000	0.000
34	A	49	ILE	0	0.002	0.011	6.902	0.036	0.036	0.000	0.000	0.000	0.000
35	A	50	LEU	0	0.002	-0.008	2.477	-1.366	-0.257	0.788	-0.462	-1.434	0.000
36	A	51	THR	0	0.010	0.011	3.029	-0.792	0.258	0.178	-0.289	-0.938	-0.002
37	A	52	GLY	0	0.030	0.013	2.440	-0.504	0.585	1.927	-1.000	-2.017	-0.001
38	A	53	VAL	0	0.015	0.019	3.042	-0.476	-1.015	0.004	1.250	-0.716	-0.001
39	A	54	ALA	0	0.048	0.032	2.674	-1.907	0.820	1.491	-2.081	-2.138	-0.011
40	A	55	LYS	1	0.849	0.906	3.108	-6.811	-5.313	0.133	-0.681	-0.950	0.010
41	A	56	GLN	0	0.021	0.006	3.976	0.967	1.412	0.011	-0.089	-0.368	0.000
42	A	57	ASN	0	0.028	0.008	6.856	-0.745	-0.745	0.000	0.000	0.000	0.000
43	A	58	HIS	0	0.008	0.005	7.388	-0.238	-0.238	0.000	0.000	0.000	0.000
44	A	59	ASN	0	-0.021	-0.008	8.481	-0.259	-0.259	0.000	0.000	0.000	0.000
45	A	60	LEU	0	-0.034	0.002	6.886	-0.142	-0.142	0.000	0.000	0.000	0.000
46	A	61	ARG	1	0.923	0.962	5.288	0.648	0.648	0.000	0.000	0.000	0.000
47	A	62	ILE	0	-0.029	-0.016	2.148	-2.406	-0.844	4.283	-1.351	-4.494	-0.001
48	A	63	LEU	0	-0.004	0.006	2.903	-3.157	-1.382	0.283	-1.059	-0.999	-0.012
49	A	64	ARG	1	0.839	0.910	2.763	-1.971	0.667	1.352	-0.929	-3.060	0.009
50	A	65	ILE	0	-0.009	-0.005	4.886	-0.615	-0.493	-0.001	-0.011	-0.110	0.000
51	A	66	HIS	0	-0.001	-0.007	4.116	-0.131	0.044	-0.001	-0.009	-0.166	0.000
52	A	67	ILE	0	0.011	0.017	8.734	0.010	0.010	0.000	0.000	0.000	0.000
53	A	68	SER	0	0.023	0.000	12.439	-0.026	-0.026	0.000	0.000	0.000	0.000
54	A	69	SER	0	0.060	0.028	14.158	0.017	0.017	0.000	0.000	0.000	0.000
55	A	70	ASP	-1	-0.870	-0.916	16.420	-0.134	-0.134	0.000	0.000	0.000	0.000
56	A	71	SER	0	-0.039	-0.023	18.608	0.012	0.012	0.000	0.000	0.000	0.000
57	A	72	ASP	-1	-0.839	-0.928	20.016	-0.140	-0.140	0.000	0.000	0.000	0.000
58	A	73	LEU	0	-0.011	-0.006	17.519	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	74	PHE	0	-0.035	-0.023	16.900	-0.021	-0.021	0.000	0.000	0.000	0.000
60	A	75	PHE	0	-0.017	0.010	16.525	-0.024	-0.024	0.000	0.000	0.000	0.000
61	A	76	LEU	0	-0.014	-0.017	9.993	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	77	HIS	0	0.003	0.013	12.900	-0.023	-0.023	0.000	0.000	0.000	0.000
63	A	78	THR	0	-0.092	-0.040	8.425	-0.046	-0.046	0.000	0.000	0.000	0.000
64	A	79	LEU	0	0.044	0.035	8.992	-0.049	-0.049	0.000	0.000	0.000	0.000
65	A	80	GLU	-1	-0.872	-0.949	2.479	-9.657	-6.373	1.358	-1.875	-2.768	-0.025
66	A	81	VAL	0	0.016	0.028	6.630	-0.136	-0.136	0.000	0.000	0.000	0.000
67	A	82	SER	0	-0.016	-0.042	6.434	-0.182	-0.182	0.000	0.000	0.000	0.000
68	A	83	GLU	-1	-0.902	-0.974	7.402	-0.142	-0.142	0.000	0.000	0.000	0.000
69	A	84	GLU	-1	-0.881	-0.923	9.689	-0.028	-0.028	0.000	0.000	0.000	0.000
70	A	85	ASP	-1	-0.892	-0.949	10.217	-0.434	-0.434	0.000	0.000	0.000	0.000
71	A	86	PHE	0	0.007	-0.005	10.991	0.039	0.039	0.000	0.000	0.000	0.000
72	A	87	GLN	0	-0.033	-0.016	12.770	0.030	0.030	0.000	0.000	0.000	0.000
73	A	88	SER	0	-0.028	-0.024	15.800	0.027	0.027	0.000	0.000	0.000	0.000
74	A	89	LEU	0	0.023	0.008	12.419	0.018	0.018	0.000	0.000	0.000	0.000
75	A	90	LYS	1	0.765	0.870	16.146	0.153	0.153	0.000	0.000	0.000	0.000
76	A	91	ASN	0	0.025	0.014	17.799	0.020	0.020	0.000	0.000	0.000	0.000
77	A	92	ASP	-1	-0.862	-0.916	19.146	-0.156	-0.156	0.000	0.000	0.000	0.000
78	A	93	GLN	0	-0.060	-0.049	18.614	0.003	0.003	0.000	0.000	0.000	0.000
79	A	94	GLY	0	-0.004	0.014	21.216	0.007	0.007	0.000	0.000	0.000	0.000
80	A	95	ILE	0	-0.067	-0.015	16.253	0.009	0.009	0.000	0.000	0.000	0.000
81	A	96	LEU	0	0.044	0.022	19.913	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	97	VAL	0	-0.016	-0.001	16.403	0.005	0.005	0.000	0.000	0.000	0.000
83	A	98	ASP	-1	-0.759	-0.856	14.761	-0.169	-0.169	0.000	0.000	0.000	0.000
84	A	99	PHE	0	0.030	0.006	6.383	0.009	0.009	0.000	0.000	0.000	0.000
85	A	100	ALA	0	0.005	0.002	10.681	-0.055	-0.055	0.000	0.000	0.000	0.000
86	A	101	SER	0	-0.033	-0.052	11.828	0.000	0.000	0.000	0.000	0.000	0.000
87	A	102	PHE	0	-0.049	-0.017	10.827	0.015	0.015	0.000	0.000	0.000	0.000
88	A	103	PRO	0	0.032	0.010	9.249	0.021	0.021	0.000	0.000	0.000	0.000
89	A	104	GLY	0	0.046	0.029	11.401	0.022	0.022	0.000	0.000	0.000	0.000
90	A	105	LYS	1	0.896	0.960	14.577	0.151	0.151	0.000	0.000	0.000	0.000
91	A	106	ILE	0	-0.007	-0.008	12.309	0.013	0.013	0.000	0.000	0.000	0.000
92	A	107	ILE	0	0.001	0.007	11.146	0.010	0.010	0.000	0.000	0.000	0.000
93	A	108	SER	0	0.023	0.012	14.842	0.013	0.013	0.000	0.000	0.000	0.000
94	A	109	LEU	0	-0.067	-0.036	17.885	0.011	0.011	0.000	0.000	0.000	0.000
95	A	110	LEU	0	0.034	0.016	13.703	0.006	0.006	0.000	0.000	0.000	0.000
96	A	111	GLU	-1	-0.920	-0.970	17.702	-0.095	-0.095	0.000	0.000	0.000	0.000
97	A	112	LYS	1	0.850	0.930	19.960	0.094	0.094	0.000	0.000	0.000	0.000
98	A	113	CYS	0	-0.070	-0.028	20.756	0.004	0.004	0.000	0.000	0.000	0.000
99	A	114	ILE	0	-0.037	-0.021	18.306	0.004	0.004	0.000	0.000	0.000	0.000
100	A	115	LEU	0	-0.042	-0.020	22.662	0.005	0.005	0.000	0.000	0.000	0.000
101	A	116	ALA	0	-0.027	0.020	25.669	0.004	0.004	0.000	0.000	0.000	0.000
102	A	117	GLN	0	-0.042	-0.033	27.666	0.002	0.002	0.000	0.000	0.000	0.000
103	A	118	PRO	0	-0.047	-0.053	31.136	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	119	GLY	0	-0.015	-0.015	33.684	0.000	0.000	0.000	0.000	0.000	0.000
105	A	120	ASP	-1	-0.840	-0.883	31.042	-0.054	-0.054	0.000	0.000	0.000	0.000
106	A	121	SER	0	-0.038	-0.046	33.896	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	122	PRO	0	-0.009	-0.005	31.172	0.003	0.003	0.000	0.000	0.000	0.000
108	A	123	ARG	1	0.871	0.944	29.325	0.066	0.066	0.000	0.000	0.000	0.000
109	A	124	PHE	0	0.031	0.007	23.947	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	125	GLN	0	0.039	0.015	24.882	0.005	0.005	0.000	0.000	0.000	0.000
111	A	126	ALA	0	0.062	0.034	20.006	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	127	VAL	0	-0.054	-0.027	21.576	0.006	0.006	0.000	0.000	0.000	0.000
113	A	128	LEU	0	0.014	0.012	17.426	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	129	THR	0	-0.002	0.001	20.920	0.009	0.009	0.000	0.000	0.000	0.000
115	A	130	ILE	0	0.021	0.009	20.095	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	131	ARG	1	0.813	0.891	22.373	0.131	0.131	0.000	0.000	0.000	0.000
117	A	132	GLY	0	0.035	0.028	22.308	0.011	0.011	0.000	0.000	0.000	0.000
118	A	133	GLY	0	-0.027	-0.011	19.684	0.003	0.003	0.000	0.000	0.000	0.000
119	A	134	GLU	-1	-0.837	-0.939	16.751	-0.305	-0.305	0.000	0.000	0.000	0.000
120	A	135	SER	0	-0.096	-0.075	17.074	0.029	0.029	0.000	0.000	0.000	0.000
121	A	136	VAL	0	0.030	0.016	18.284	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	137	PHE	0	0.015	0.020	15.907	0.014	0.014	0.000	0.000	0.000	0.000
123	A	138	LYS	1	0.909	0.952	18.648	0.102	0.102	0.000	0.000	0.000	0.000
124	A	139	ILE	0	0.006	0.013	17.425	0.004	0.004	0.000	0.000	0.000	0.000
125	A	140	VAL	0	-0.070	-0.038	21.490	0.000	0.000	0.000	0.000	0.000	0.000
126	A	141	GLU	-1	-0.806	-0.886	25.179	-0.072	-0.072	0.000	0.000	0.000	0.000
127	A	142	ILE	0	-0.015	-0.027	27.770	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	143	ASN	0	0.015	0.006	31.180	0.001	0.001	0.000	0.000	0.000	0.000
129	A	144	ASP	-1	-0.847	-0.902	34.386	-0.048	-0.048	0.000	0.000	0.000	0.000
130	A	145	GLU	-1	-0.913	-0.942	35.663	-0.054	-0.054	0.000	0.000	0.000	0.000
131	A	146	LYS	1	0.834	0.919	32.105	0.066	0.066	0.000	0.000	0.000	0.000
132	A	147	GLN	0	0.076	0.036	28.691	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	148	LEU	0	-0.027	-0.023	28.043	0.001	0.001	0.000	0.000	0.000	0.000
134	A	149	PRO	0	-0.002	-0.002	24.036	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	150	HIS	0	-0.014	-0.011	22.173	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	151	ILE	0	-0.024	-0.018	16.733	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	152	THR	0	-0.047	-0.033	19.747	0.010	0.010	0.000	0.000	0.000	0.000
138	A	153	LEU	0	0.002	0.006	13.558	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	154	ALA	0	0.043	0.032	15.150	0.014	0.014	0.000	0.000	0.000	0.000
140	A	155	PHE	0	-0.001	-0.018	10.977	-0.020	-0.020	0.000	0.000	0.000	0.000
141	A	156	ARG	1	0.956	1.007	9.628	0.593	0.593	0.000	0.000	0.000	0.000
142	A	157	PRO	0	0.022	0.016	13.237	-0.027	-0.027	0.000	0.000	0.000	0.000
143	A	158	GLY	0	-0.030	-0.013	12.844	-0.052	-0.052	0.000	0.000	0.000	0.000
144	A	159	ASN	0	0.028	0.004	12.924	0.038	0.038	0.000	0.000	0.000	0.000
145	A	160	ASP	-1	-0.785	-0.900	14.216	-0.263	-0.263	0.000	0.000	0.000	0.000
146	A	161	SER	0	-0.045	-0.027	13.251	0.006	0.006	0.000	0.000	0.000	0.000
147	A	162	VAL	0	-0.005	0.000	9.238	-0.061	-0.061	0.000	0.000	0.000	0.000
148	A	163	VAL	0	0.061	0.033	10.344	-0.032	-0.032	0.000	0.000	0.000	0.000
149	A	164	LYS	1	0.921	0.973	12.939	0.332	0.332	0.000	0.000	0.000	0.000
150	A	165	GLN	0	-0.068	-0.047	8.081	-0.122	-0.122	0.000	0.000	0.000	0.000
151	A	166	PHE	0	0.026	0.016	8.044	0.027	0.027	0.000	0.000	0.000	0.000
152	A	167	LEU	0	0.027	0.012	9.863	0.058	0.058	0.000	0.000	0.000	0.000
153	A	168	ALA	0	-0.018	-0.004	12.065	0.041	0.041	0.000	0.000	0.000	0.000
154	A	169	PHE	0	-0.015	0.001	7.567	0.032	0.032	0.000	0.000	0.000	0.000
155	A	170	ARG	1	0.902	0.951	10.690	0.197	0.197	0.000	0.000	0.000	0.000
156	A	171	LEU	0	0.000	0.007	12.446	0.032	0.032	0.000	0.000	0.000	0.000
157	A	172	SER	0	-0.097	-0.062	12.474	0.031	0.031	0.000	0.000	0.000	0.000
158	A	173	GLU	-1	-0.743	-0.848	10.669	-0.077	-0.077	0.000	0.000	0.000	0.000
159	A	174	VAL	0	0.003	0.001	13.810	0.013	0.013	0.000	0.000	0.000	0.000
160	A	175	LYS	1	0.951	0.971	16.949	0.042	0.042	0.000	0.000	0.000	0.000
161	A	176	GLY	0	0.014	0.022	17.290	0.007	0.007	0.000	0.000	0.000	0.000
162	A	177	THR	0	0.001	-0.003	16.791	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	178	CYS	0	-0.074	-0.050	19.523	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	179	HIS	0	-0.064	-0.028	21.876	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	180	ASP	-1	-0.868	-0.939	20.029	0.021	0.021	0.000	0.000	0.000	0.000
166	A	181	LEU	0	-0.011	-0.017	22.598	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	182	SER	0	-0.039	-0.008	25.554	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	183	ASP	-1	-0.864	-0.920	27.077	0.019	0.019	0.000	0.000	0.000	0.000
169	A	184	ASP	-1	-0.864	-0.933	26.991	0.006	0.006	0.000	0.000	0.000	0.000
170	A	185	LEU	0	-0.091	-0.029	29.428	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	186	SER	0	-0.026	-0.022	31.474	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	187	ARG	1	0.809	0.888	32.212	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	188	THR	0	-0.012	-0.027	32.460	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	189	ARG	1	0.833	0.917	34.252	0.005	0.005	0.000	0.000	0.000	0.000
175	A	190	ASP	-1	-0.787	-0.892	36.470	0.009	0.009	0.000	0.000	0.000	0.000
176	A	191	ASP	-1	-0.829	-0.899	37.702	0.007	0.007	0.000	0.000	0.000	0.000
177	A	192	ARG	1	0.783	0.875	39.347	0.002	0.002	0.000	0.000	0.000	0.000
178	A	193	ASP	-1	-0.792	-0.875	41.191	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	194	SER	0	-0.014	-0.006	42.840	0.000	0.000	0.000	0.000	0.000	0.000
180	A	195	MET	0	-0.007	-0.009	41.943	0.000	0.000	0.000	0.000	0.000	0.000
181	A	196	VAL	0	-0.023	-0.007	45.347	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	197	ALA	0	0.018	0.012	47.403	0.000	0.000	0.000	0.000	0.000	0.000
183	A	198	GLN	0	0.019	0.009	45.810	0.000	0.000	0.000	0.000	0.000	0.000
184	A	199	LEU	0	-0.022	-0.001	49.329	0.000	0.000	0.000	0.000	0.000	0.000
185	A	200	ALA	0	-0.012	-0.012	51.066	0.000	0.000	0.000	0.000	0.000	0.000
186	A	201	GLN	0	0.022	0.012	52.644	0.000	0.000	0.000	0.000	0.000	0.000
187	A	202	CYS	0	0.003	0.012	53.468	0.000	0.000	0.000	0.000	0.000	0.000
188	A	203	ARG	1	0.929	0.951	53.065	0.002	0.002	0.000	0.000	0.000	0.000
189	A	204	GLN	0	-0.008	-0.002	57.126	0.000	0.000	0.000	0.000	0.000	0.000
190	A	205	GLN	0	-0.011	-0.012	55.915	0.000	0.000	0.000	0.000	0.000	0.000
191	A	206	LEU	0	-0.004	0.000	59.084	0.000	0.000	0.000	0.000	0.000	0.000
192	A	207	ALA	0	-0.047	-0.024	61.117	0.000	0.000	0.000	0.000	0.000	0.000
193	A	208	GLN	0	0.018	0.002	62.576	0.000	0.000	0.000	0.000	0.000	0.000
194	A	209	LEU	0	0.025	0.016	63.110	0.000	0.000	0.000	0.000	0.000	0.000
195	A	210	ARG	1	0.923	0.971	62.804	0.001	0.001	0.000	0.000	0.000	0.000
196	A	211	GLU	-1	-0.872	-0.926	67.225	0.001	0.001	0.000	0.000	0.000	0.000
197	A	212	GLN	0	-0.040	-0.035	66.879	0.000	0.000	0.000	0.000	0.000	0.000
198	A	213	TYR	0	-0.042	-0.011	69.005	0.000	0.000	0.000	0.000	0.000	0.000
199	A	214	ASP	-1	-0.863	-0.953	70.639	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	215	LYS	1	0.809	0.897	73.042	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	216	HIS	0	-0.040	-0.020	73.796	0.000	0.000	0.000	0.000	0.000	0.000
202	A	217	LEU	0	-0.001	-0.007	73.472	0.000	0.000	0.000	0.000	0.000	0.000
203	A	218	LEU	0	-0.042	-0.007	76.890	0.000	0.000	0.000	0.000	0.000	0.000
204	A	219	GLU	-1	-0.821	-0.895	78.637	0.001	0.001	0.000	0.000	0.000	0.000
205	A	220	VAL	0	-0.094	-0.033	79.556	0.000	0.000	0.000	0.000	0.000	0.000
206	A	221	GLN	0	-0.066	-0.029	80.188	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:PHE)