FMO DATABASE

FMODB ID: 9Y6M2

Calculation Name: 1DUS-A-Xray309

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1DUS

Chain ID: A

ChEMBL ID:

UniProt ID: Q58292

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	194
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2218872.52996
FMO2-HF: Nuclear repulsion	2143563.501594
FMO2-HF: Total energy	-75309.028366
FMO2-MP2: Total energy	-75532.807538

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:4:PHE )

Summations of interaction energy for fragment #1(A:4: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.
-6.931	-1.101	0.734	-3.025	-3.539	-0.007

Interaction energy analysis for fragmet #1(A:4:PHE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.060 / q_NPA : 0.037

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	6	GLU	-1	-0.876	-0.946	2.713	-11.866	-6.117	0.733	-3.003	-3.479	-0.007
4	A	7	LYS	1	0.878	0.934	4.269	1.491	1.572	0.001	-0.022	-0.060	0.000
5	A	8	PRO	0	0.025	0.015	7.867	0.055	0.055	0.000	0.000	0.000	0.000
6	A	9	THR	0	0.030	0.016	8.888	0.199	0.199	0.000	0.000	0.000	0.000
7	A	10	THR	0	-0.004	0.000	11.150	0.161	0.161	0.000	0.000	0.000	0.000
8	A	11	LYS	1	0.956	0.984	13.569	0.434	0.434	0.000	0.000	0.000	0.000
9	A	12	SER	0	0.024	0.008	15.763	-0.065	-0.065	0.000	0.000	0.000	0.000
10	A	13	ASP	-1	-0.861	-0.889	17.756	-0.392	-0.392	0.000	0.000	0.000	0.000
11	A	14	VAL	0	-0.022	-0.031	21.261	0.001	0.001	0.000	0.000	0.000	0.000
12	A	15	LYS	1	0.901	0.963	23.391	0.251	0.251	0.000	0.000	0.000	0.000
13	A	16	ILE	0	0.021	0.016	26.820	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	17	VAL	0	-0.047	-0.012	28.727	0.005	0.005	0.000	0.000	0.000	0.000
15	A	18	GLU	-1	-0.893	-0.941	31.213	-0.112	-0.112	0.000	0.000	0.000	0.000
16	A	19	ASP	-1	-0.868	-0.944	33.970	-0.103	-0.103	0.000	0.000	0.000	0.000
17	A	20	ILE	0	-0.053	-0.024	35.780	0.004	0.004	0.000	0.000	0.000	0.000
18	A	21	LEU	0	-0.037	-0.022	32.339	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	22	ARG	1	0.783	0.856	35.600	0.029	0.029	0.000	0.000	0.000	0.000
20	A	23	GLY	0	0.000	0.006	38.890	0.003	0.003	0.000	0.000	0.000	0.000
21	A	24	LYS	1	0.749	0.830	35.729	0.038	0.038	0.000	0.000	0.000	0.000
22	A	25	LYS	1	0.891	0.947	37.751	0.053	0.053	0.000	0.000	0.000	0.000
23	A	26	LEU	0	0.039	0.027	32.602	0.000	0.000	0.000	0.000	0.000	0.000
24	A	27	LYS	1	0.968	0.979	31.408	0.116	0.116	0.000	0.000	0.000	0.000
25	A	28	PHE	0	0.000	-0.005	27.256	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	29	LYS	1	0.858	0.927	22.301	0.279	0.279	0.000	0.000	0.000	0.000
27	A	30	THR	0	-0.045	-0.021	23.739	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	31	ASP	-1	-0.745	-0.898	18.182	-0.518	-0.518	0.000	0.000	0.000	0.000
29	A	32	SER	0	-0.040	-0.040	19.530	0.003	0.003	0.000	0.000	0.000	0.000
30	A	33	GLY	0	-0.007	0.009	16.253	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	34	VAL	0	-0.079	-0.049	16.594	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	35	PHE	0	0.014	0.004	19.183	0.011	0.011	0.000	0.000	0.000	0.000
33	A	36	SER	0	-0.041	-0.041	21.605	0.012	0.012	0.000	0.000	0.000	0.000
34	A	37	TYR	0	0.089	0.036	22.789	0.014	0.014	0.000	0.000	0.000	0.000
35	A	38	GLY	0	-0.031	-0.030	24.771	0.012	0.012	0.000	0.000	0.000	0.000
36	A	39	LYS	1	0.957	0.976	28.045	0.174	0.174	0.000	0.000	0.000	0.000
37	A	40	VAL	0	0.072	0.067	28.832	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	41	ASP	-1	-0.827	-0.916	27.790	-0.111	-0.111	0.000	0.000	0.000	0.000
39	A	42	LYS	1	0.973	0.969	29.902	0.108	0.108	0.000	0.000	0.000	0.000
40	A	43	GLY	0	0.054	0.032	30.979	0.009	0.009	0.000	0.000	0.000	0.000
41	A	44	THR	0	0.025	-0.012	27.915	0.010	0.010	0.000	0.000	0.000	0.000
42	A	45	LYS	1	0.843	0.932	30.185	0.106	0.106	0.000	0.000	0.000	0.000
43	A	46	ILE	0	-0.055	-0.012	33.553	0.007	0.007	0.000	0.000	0.000	0.000
44	A	47	LEU	0	0.006	0.002	29.276	0.006	0.006	0.000	0.000	0.000	0.000
45	A	48	VAL	0	0.015	0.004	31.174	0.006	0.006	0.000	0.000	0.000	0.000
46	A	49	GLU	-1	-0.865	-0.913	33.644	-0.048	-0.048	0.000	0.000	0.000	0.000
47	A	50	ASN	0	-0.103	-0.069	36.606	0.008	0.008	0.000	0.000	0.000	0.000
48	A	51	VAL	0	-0.007	0.022	33.169	0.005	0.005	0.000	0.000	0.000	0.000
49	A	52	VAL	0	0.001	0.008	36.084	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	53	VAL	0	-0.047	-0.033	34.083	0.005	0.005	0.000	0.000	0.000	0.000
51	A	54	ASP	-1	-0.818	-0.916	37.280	0.017	0.017	0.000	0.000	0.000	0.000
52	A	55	LYS	1	0.911	0.958	37.462	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	56	ASP	-1	-0.924	-0.963	37.874	0.028	0.028	0.000	0.000	0.000	0.000
54	A	57	ASP	-1	-0.878	-0.945	33.828	0.032	0.032	0.000	0.000	0.000	0.000
55	A	58	ASP	-1	-0.783	-0.851	30.060	0.055	0.055	0.000	0.000	0.000	0.000
56	A	59	ILE	0	-0.024	-0.033	28.594	0.005	0.005	0.000	0.000	0.000	0.000
57	A	60	LEU	0	-0.019	-0.011	21.803	0.001	0.001	0.000	0.000	0.000	0.000
58	A	61	ASP	-1	-0.833	-0.924	24.387	-0.064	-0.064	0.000	0.000	0.000	0.000
59	A	62	LEU	0	0.000	-0.016	19.617	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	63	GLY	0	-0.035	-0.008	18.808	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	64	CYS	0	-0.002	0.008	19.870	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	65	GLY	0	0.024	0.015	19.588	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	66	TYR	0	-0.102	-0.074	20.474	0.001	0.001	0.000	0.000	0.000	0.000
64	A	67	GLY	0	0.053	0.008	22.425	0.006	0.006	0.000	0.000	0.000	0.000
65	A	68	VAL	0	-0.036	0.000	24.479	0.013	0.013	0.000	0.000	0.000	0.000
66	A	69	ILE	0	0.027	0.008	26.171	0.007	0.007	0.000	0.000	0.000	0.000
67	A	70	GLY	0	0.043	0.008	26.638	0.008	0.008	0.000	0.000	0.000	0.000
68	A	71	ILE	0	-0.039	-0.024	26.402	0.005	0.005	0.000	0.000	0.000	0.000
69	A	72	ALA	0	-0.020	-0.012	29.537	0.004	0.004	0.000	0.000	0.000	0.000
70	A	73	LEU	0	0.000	-0.006	30.756	0.005	0.005	0.000	0.000	0.000	0.000
71	A	74	ALA	0	0.016	0.015	30.308	0.007	0.007	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.854	-0.895	32.209	-0.028	-0.028	0.000	0.000	0.000	0.000
73	A	76	GLU	-1	-0.805	-0.872	35.405	-0.022	-0.022	0.000	0.000	0.000	0.000
74	A	77	VAL	0	-0.087	-0.028	32.106	0.005	0.005	0.000	0.000	0.000	0.000
75	A	78	LYS	1	0.909	0.984	34.006	-0.050	-0.050	0.000	0.000	0.000	0.000
76	A	79	SER	0	-0.039	-0.049	29.640	0.002	0.002	0.000	0.000	0.000	0.000
77	A	80	THR	0	0.014	0.011	26.544	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	81	THR	0	-0.026	0.006	22.101	0.007	0.007	0.000	0.000	0.000	0.000
79	A	82	MET	0	-0.032	0.002	21.797	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	83	ALA	0	0.034	0.018	17.883	0.010	0.010	0.000	0.000	0.000	0.000
81	A	84	ASP	-1	-0.794	-0.901	15.814	-0.226	-0.226	0.000	0.000	0.000	0.000
82	A	85	ILE	0	0.102	0.061	9.899	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	86	ASN	0	-0.032	-0.015	11.013	-0.184	-0.184	0.000	0.000	0.000	0.000
84	A	87	ARG	1	1.036	0.991	6.513	0.849	0.849	0.000	0.000	0.000	0.000
85	A	88	ARG	1	0.835	0.924	12.576	0.546	0.546	0.000	0.000	0.000	0.000
86	A	89	ALA	0	0.023	0.007	15.316	0.051	0.051	0.000	0.000	0.000	0.000
87	A	90	ILE	0	0.021	0.025	14.587	0.036	0.036	0.000	0.000	0.000	0.000
88	A	91	LYS	1	0.909	0.948	15.910	0.490	0.490	0.000	0.000	0.000	0.000
89	A	92	LEU	0	-0.003	-0.010	18.373	0.027	0.027	0.000	0.000	0.000	0.000
90	A	93	ALA	0	0.067	0.044	20.531	0.024	0.024	0.000	0.000	0.000	0.000
91	A	94	LYS	1	0.943	0.962	17.217	0.145	0.145	0.000	0.000	0.000	0.000
92	A	95	GLU	-1	-0.924	-0.955	21.781	-0.261	-0.261	0.000	0.000	0.000	0.000
93	A	96	ASN	0	0.024	0.002	24.505	0.010	0.010	0.000	0.000	0.000	0.000
94	A	97	ILE	0	0.036	0.040	24.770	0.010	0.010	0.000	0.000	0.000	0.000
95	A	98	LYS	1	0.957	0.983	24.872	0.129	0.129	0.000	0.000	0.000	0.000
96	A	99	LEU	0	-0.100	-0.047	27.913	0.004	0.004	0.000	0.000	0.000	0.000
97	A	100	ASN	0	-0.029	-0.027	29.930	0.007	0.007	0.000	0.000	0.000	0.000
98	A	101	ASN	0	-0.017	0.008	32.809	0.005	0.005	0.000	0.000	0.000	0.000
99	A	102	LEU	0	0.022	0.005	30.482	0.007	0.007	0.000	0.000	0.000	0.000
100	A	103	ASP	-1	-0.915	-0.978	29.918	-0.062	-0.062	0.000	0.000	0.000	0.000
101	A	104	ASN	0	-0.049	-0.009	31.788	0.004	0.004	0.000	0.000	0.000	0.000
102	A	105	TYR	0	0.008	0.015	32.088	0.007	0.007	0.000	0.000	0.000	0.000
103	A	106	ASP	-1	-0.909	-0.940	29.147	0.035	0.035	0.000	0.000	0.000	0.000
104	A	107	ILE	0	0.023	0.005	25.696	0.001	0.001	0.000	0.000	0.000	0.000
105	A	108	ARG	1	0.763	0.864	22.287	-0.113	-0.113	0.000	0.000	0.000	0.000
106	A	109	VAL	0	-0.032	-0.019	18.713	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	110	VAL	0	-0.039	-0.028	16.658	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	111	HIS	0	-0.101	-0.048	8.431	0.041	0.041	0.000	0.000	0.000	0.000
109	A	112	SER	0	0.013	-0.031	13.603	0.110	0.110	0.000	0.000	0.000	0.000
110	A	113	ASP	-1	-0.878	-0.910	11.187	0.245	0.245	0.000	0.000	0.000	0.000
111	A	114	LEU	0	0.033	-0.012	13.179	0.034	0.034	0.000	0.000	0.000	0.000
112	A	115	TYR	0	-0.054	-0.053	16.895	-0.023	-0.023	0.000	0.000	0.000	0.000
113	A	116	GLU	-1	-0.934	-0.970	12.751	0.594	0.594	0.000	0.000	0.000	0.000
114	A	117	ASN	0	-0.046	-0.019	14.476	0.066	0.066	0.000	0.000	0.000	0.000
115	A	118	VAL	0	-0.021	-0.001	16.581	-0.035	-0.035	0.000	0.000	0.000	0.000
116	A	119	LYS	1	0.964	0.986	19.579	-0.320	-0.320	0.000	0.000	0.000	0.000
117	A	120	ASP	-1	-0.791	-0.868	22.096	0.178	0.178	0.000	0.000	0.000	0.000
118	A	121	ARG	1	0.926	0.964	23.689	-0.106	-0.106	0.000	0.000	0.000	0.000
119	A	122	LYS	1	0.969	0.995	26.129	-0.124	-0.124	0.000	0.000	0.000	0.000
120	A	123	TYR	0	-0.012	-0.027	23.351	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	124	ASN	0	0.029	0.028	29.715	0.005	0.005	0.000	0.000	0.000	0.000
122	A	125	LYS	1	0.912	0.966	31.090	-0.027	-0.027	0.000	0.000	0.000	0.000
123	A	126	ILE	0	0.004	0.026	25.474	0.002	0.002	0.000	0.000	0.000	0.000
124	A	127	ILE	0	0.001	-0.005	27.197	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	128	THR	0	-0.003	-0.014	23.403	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	129	ASN	0	0.006	-0.006	25.105	0.008	0.008	0.000	0.000	0.000	0.000
127	A	130	PRO	0	-0.032	-0.001	23.053	-0.012	-0.012	0.000	0.000	0.000	0.000
128	A	131	PRO	0	0.037	0.016	19.149	-0.015	-0.015	0.000	0.000	0.000	0.000
129	A	132	ILE	0	0.031	-0.005	22.028	0.018	0.018	0.000	0.000	0.000	0.000
130	A	133	ARG	1	0.935	0.947	20.700	0.245	0.245	0.000	0.000	0.000	0.000
131	A	134	ALA	0	0.007	0.022	18.738	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	135	GLY	0	0.066	0.048	20.116	0.023	0.023	0.000	0.000	0.000	0.000
133	A	136	LYS	1	0.918	0.925	23.086	0.003	0.003	0.000	0.000	0.000	0.000
134	A	137	GLU	-1	-0.846	-0.916	21.759	0.056	0.056	0.000	0.000	0.000	0.000
135	A	138	VAL	0	0.036	0.020	18.487	0.019	0.019	0.000	0.000	0.000	0.000
136	A	139	LEU	0	-0.025	-0.012	21.110	0.004	0.004	0.000	0.000	0.000	0.000
137	A	140	HIS	1	0.870	0.917	24.341	-0.054	-0.054	0.000	0.000	0.000	0.000
138	A	141	ARG	1	1.003	1.034	15.832	-0.305	-0.305	0.000	0.000	0.000	0.000
139	A	142	ILE	0	0.000	0.007	21.183	0.007	0.007	0.000	0.000	0.000	0.000
140	A	143	ILE	0	-0.041	-0.003	23.552	0.000	0.000	0.000	0.000	0.000	0.000
141	A	144	GLU	-1	-0.935	-0.975	25.973	0.142	0.142	0.000	0.000	0.000	0.000
142	A	145	GLU	-1	-0.843	-0.933	20.511	0.257	0.257	0.000	0.000	0.000	0.000
143	A	146	GLY	0	0.023	0.009	24.746	0.001	0.001	0.000	0.000	0.000	0.000
144	A	147	LYS	1	0.907	0.955	26.326	-0.093	-0.093	0.000	0.000	0.000	0.000
145	A	148	GLU	-1	-0.944	-0.969	25.386	0.191	0.191	0.000	0.000	0.000	0.000
146	A	149	LEU	0	-0.042	-0.013	22.725	0.005	0.005	0.000	0.000	0.000	0.000
147	A	150	LEU	0	-0.046	-0.008	27.370	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	151	LYS	1	0.791	0.878	30.644	-0.061	-0.061	0.000	0.000	0.000	0.000
149	A	152	ASP	-1	-0.844	-0.923	33.604	0.078	0.078	0.000	0.000	0.000	0.000
150	A	153	ASN	0	-0.064	-0.040	36.906	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	154	GLY	0	0.004	0.013	33.876	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	155	GLU	-1	-0.829	-0.942	33.586	0.020	0.020	0.000	0.000	0.000	0.000
153	A	156	ILE	0	-0.018	0.006	27.036	0.000	0.000	0.000	0.000	0.000	0.000
154	A	157	TRP	0	-0.011	-0.017	30.390	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	158	VAL	0	0.024	0.004	28.319	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	159	VAL	0	-0.038	-0.001	29.198	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	160	ILE	0	0.021	0.003	29.045	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	161	GLN	0	-0.031	-0.012	30.431	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	162	THR	0	-0.114	-0.121	32.982	0.007	0.007	0.000	0.000	0.000	0.000
160	A	163	LYS	1	0.974	0.983	35.596	0.048	0.048	0.000	0.000	0.000	0.000
161	A	164	GLN	0	0.075	0.001	36.339	0.008	0.008	0.000	0.000	0.000	0.000
162	A	165	GLY	0	0.030	0.040	32.708	0.006	0.006	0.000	0.000	0.000	0.000
163	A	166	ALA	0	0.061	0.025	32.706	0.007	0.007	0.000	0.000	0.000	0.000
164	A	167	LYS	1	0.937	0.976	34.318	0.020	0.020	0.000	0.000	0.000	0.000
165	A	168	SER	0	-0.047	-0.019	32.807	0.006	0.006	0.000	0.000	0.000	0.000
166	A	169	LEU	0	0.035	0.020	28.877	0.007	0.007	0.000	0.000	0.000	0.000
167	A	170	ALA	0	0.048	0.021	32.170	0.007	0.007	0.000	0.000	0.000	0.000
168	A	171	LYS	1	0.898	0.940	35.281	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	172	TYR	0	0.063	0.045	28.022	0.000	0.000	0.000	0.000	0.000	0.000
170	A	173	MET	0	0.000	-0.004	31.354	0.004	0.004	0.000	0.000	0.000	0.000
171	A	174	LYS	1	0.930	0.972	33.316	-0.026	-0.026	0.000	0.000	0.000	0.000
172	A	175	ASP	-1	-0.905	-0.953	34.100	0.053	0.053	0.000	0.000	0.000	0.000
173	A	176	VAL	0	-0.021	0.000	30.194	0.005	0.005	0.000	0.000	0.000	0.000
174	A	177	PHE	0	-0.030	-0.041	30.415	0.006	0.006	0.000	0.000	0.000	0.000
175	A	178	GLY	0	0.041	0.046	35.431	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	179	ASN	0	-0.054	-0.039	37.848	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	180	VAL	0	-0.024	0.005	35.867	0.002	0.002	0.000	0.000	0.000	0.000
178	A	181	GLU	-1	-0.889	-0.931	37.934	0.006	0.006	0.000	0.000	0.000	0.000
179	A	182	THR	0	-0.093	-0.058	38.082	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	183	VAL	0	0.037	0.025	37.959	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	184	THR	0	0.031	0.012	38.087	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	185	ILE	0	-0.026	-0.024	38.698	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	186	LYS	1	1.001	1.005	38.841	0.047	0.047	0.000	0.000	0.000	0.000
184	A	187	GLY	0	0.045	0.019	38.243	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	188	GLY	0	0.055	0.034	37.611	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	189	TYR	0	-0.012	0.059	31.298	0.000	0.000	0.000	0.000	0.000	0.000
187	A	190	ARG	1	0.929	0.945	34.689	0.026	0.026	0.000	0.000	0.000	0.000
188	A	191	VAL	0	0.051	0.039	34.035	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	192	LEU	0	-0.073	-0.032	32.868	0.002	0.002	0.000	0.000	0.000	0.000
190	A	193	LYS	1	0.969	0.994	33.650	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	194	SER	0	-0.004	-0.025	33.616	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	195	LYS	1	0.884	0.954	34.620	-0.035	-0.035	0.000	0.000	0.000	0.000
193	A	196	LYS	1	0.835	0.924	31.477	-0.103	-0.103	0.000	0.000	0.000	0.000
194	A	197	LEU	-1	-0.914	-0.949	35.826	0.058	0.058	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:PHE )