FMO DATABASE

FMODB ID: V5VK1

Calculation Name: 5HD9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HD9

Chain ID: A

ChEMBL ID:

UniProt ID: P11014

Base Structure: X-ray

Registration Date: 2023-06-22

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	194
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2374314.471098
FMO2-HF: Nuclear repulsion	2295583.468469
FMO2-HF: Total energy	-78731.002629
FMO2-MP2: Total energy	-78963.502194

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:SER)

Summations of interaction energy for fragment #1(A:4:SER)

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.
-38.374	-29.737	17.173	-11.398	-14.411	-0.023

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.010

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	PHE	0	0.042	0.022	2.866	-4.565	-0.898	0.251	-2.024	-1.894	0.012
4	A	7	TYR	0	-0.107	-0.076	2.109	-5.895	-4.492	4.753	-2.630	-3.527	0.029
5	A	8	ASN	0	0.085	0.034	1.958	-18.594	-19.693	9.491	-4.479	-3.913	-0.063
6	A	9	PRO	0	0.034	0.017	3.315	0.978	1.375	0.015	-0.092	-0.319	0.000
7	A	10	GLN	0	0.013	0.012	6.317	0.464	0.464	0.000	0.000	0.000	0.000
8	A	11	LYS	1	0.976	0.998	8.519	0.708	0.708	0.000	0.000	0.000	0.000
9	A	12	MET	0	-0.004	0.029	9.082	0.156	0.156	0.000	0.000	0.000	0.000
10	A	13	LEU	0	0.023	-0.013	8.639	0.108	0.108	0.000	0.000	0.000	0.000
11	A	14	SER	0	-0.090	-0.057	12.044	0.065	0.065	0.000	0.000	0.000	0.000
12	A	15	TYR	0	-0.026	-0.011	14.331	0.046	0.046	0.000	0.000	0.000	0.000
13	A	16	ASP	-1	-0.932	-0.958	15.835	-0.085	-0.085	0.000	0.000	0.000	0.000
14	A	17	ARG	1	0.832	0.928	17.140	0.102	0.102	0.000	0.000	0.000	0.000
15	A	18	ILE	0	0.053	0.032	17.881	0.019	0.019	0.000	0.000	0.000	0.000
16	A	19	LEU	0	-0.006	0.005	19.060	0.034	0.034	0.000	0.000	0.000	0.000
17	A	20	ASN	0	-0.036	-0.027	14.167	-0.066	-0.066	0.000	0.000	0.000	0.000
18	A	21	PHE	0	0.022	0.014	15.283	0.058	0.058	0.000	0.000	0.000	0.000
19	A	22	VAL	0	-0.005	0.007	8.853	-0.030	-0.030	0.000	0.000	0.000	0.000
20	A	23	ILE	0	-0.016	-0.017	12.281	0.109	0.109	0.000	0.000	0.000	0.000
21	A	24	GLY	0	0.030	0.012	12.918	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	25	ALA	0	-0.027	-0.011	9.152	0.115	0.115	0.000	0.000	0.000	0.000
23	A	26	ARG	1	1.012	1.015	10.090	-0.702	-0.702	0.000	0.000	0.000	0.000
24	A	27	GLY	0	0.038	0.008	8.343	0.499	0.499	0.000	0.000	0.000	0.000
25	A	28	ILE	0	0.081	0.033	4.187	0.233	0.347	-0.001	-0.023	-0.091	0.000
26	A	29	GLY	0	-0.005	0.004	2.767	-1.294	-0.145	1.212	-1.179	-1.181	0.008
27	A	30	LYS	1	0.901	0.968	2.969	-5.611	-5.217	0.226	0.472	-1.091	-0.005
28	A	31	SER	0	0.044	0.007	5.608	-0.318	-0.318	0.000	0.000	0.000	0.000
29	A	32	TYR	0	-0.048	-0.023	2.414	-1.347	-0.229	0.775	-0.726	-1.168	-0.004
30	A	33	ALA	0	0.039	0.008	2.471	-1.359	-0.083	0.439	-0.667	-1.047	0.000
31	A	34	MET	0	-0.058	-0.026	3.667	-0.947	-0.808	0.013	-0.045	-0.108	0.000
32	A	35	LYS	1	0.860	0.955	6.611	-1.282	-1.282	0.000	0.000	0.000	0.000
33	A	36	VAL	0	0.066	0.021	4.907	-0.289	-0.289	0.000	0.000	0.000	0.000
34	A	37	TYR	0	0.002	-0.001	7.418	-0.426	-0.426	0.000	0.000	0.000	0.000
35	A	38	PRO	0	0.019	0.003	8.837	-0.225	-0.225	0.000	0.000	0.000	0.000
36	A	39	ILE	0	0.000	0.018	10.581	-0.110	-0.110	0.000	0.000	0.000	0.000
37	A	40	ASN	0	-0.005	-0.013	8.465	-0.249	-0.249	0.000	0.000	0.000	0.000
38	A	41	ARG	1	0.804	0.897	12.006	-0.040	-0.040	0.000	0.000	0.000	0.000
39	A	42	PHE	0	0.005	0.015	14.446	-0.043	-0.043	0.000	0.000	0.000	0.000
40	A	43	ILE	0	-0.026	-0.009	13.853	-0.034	-0.034	0.000	0.000	0.000	0.000
41	A	44	LYS	1	0.883	0.950	12.199	0.218	0.218	0.000	0.000	0.000	0.000
42	A	45	TYR	0	-0.024	-0.024	15.519	-0.033	-0.033	0.000	0.000	0.000	0.000
43	A	46	GLY	0	0.015	0.023	19.137	0.002	0.002	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.830	-0.870	17.223	0.019	0.019	0.000	0.000	0.000	0.000
45	A	48	GLN	0	-0.007	-0.021	18.091	0.020	0.020	0.000	0.000	0.000	0.000
46	A	49	PHE	0	-0.017	-0.016	14.808	0.012	0.012	0.000	0.000	0.000	0.000
47	A	50	ILE	0	0.008	0.004	17.293	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	51	TYR	0	-0.016	0.003	12.638	0.002	0.002	0.000	0.000	0.000	0.000
49	A	52	VAL	0	0.009	-0.007	16.356	-0.037	-0.037	0.000	0.000	0.000	0.000
50	A	53	ARG	1	0.869	0.947	15.468	-0.485	-0.485	0.000	0.000	0.000	0.000
51	A	54	ARG	1	0.767	0.852	19.315	-0.320	-0.320	0.000	0.000	0.000	0.000
52	A	55	TYR	0	-0.013	-0.033	22.475	-0.032	-0.032	0.000	0.000	0.000	0.000
53	A	56	LYS	1	0.990	0.979	22.986	-0.150	-0.150	0.000	0.000	0.000	0.000
54	A	57	PRO	0	0.012	0.011	23.840	0.009	0.009	0.000	0.000	0.000	0.000
55	A	58	GLU	-1	-0.813	-0.906	19.379	0.377	0.377	0.000	0.000	0.000	0.000
56	A	59	LEU	0	-0.025	-0.018	18.360	0.038	0.038	0.000	0.000	0.000	0.000
57	A	60	ALA	0	-0.017	-0.005	20.703	-0.016	-0.016	0.000	0.000	0.000	0.000
58	A	61	LYS	1	0.968	0.981	18.965	-0.403	-0.403	0.000	0.000	0.000	0.000
59	A	62	VAL	0	0.030	0.019	17.542	0.031	0.031	0.000	0.000	0.000	0.000
60	A	63	SER	0	0.026	0.003	18.211	0.011	0.011	0.000	0.000	0.000	0.000
61	A	64	ASN	0	-0.016	-0.011	16.444	-0.039	-0.039	0.000	0.000	0.000	0.000
62	A	65	TYR	0	-0.029	-0.004	12.242	0.085	0.085	0.000	0.000	0.000	0.000
63	A	66	PHE	0	0.061	-0.004	12.498	0.092	0.092	0.000	0.000	0.000	0.000
64	A	67	ASN	0	0.006	0.006	12.831	-0.034	-0.034	0.000	0.000	0.000	0.000
65	A	68	ASP	-1	-0.926	-0.956	8.022	0.982	0.982	0.000	0.000	0.000	0.000
66	A	69	VAL	0	-0.005	-0.016	7.107	0.003	0.003	0.000	0.000	0.000	0.000
67	A	70	ALA	0	0.007	0.009	9.248	-0.099	-0.099	0.000	0.000	0.000	0.000
68	A	71	GLN	0	0.005	-0.005	10.063	-0.088	-0.088	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.908	-0.938	5.035	-0.614	-0.535	-0.001	-0.005	-0.072	0.000
70	A	73	PHE	0	-0.113	-0.057	9.338	-0.068	-0.068	0.000	0.000	0.000	0.000
71	A	74	PRO	0	0.044	0.033	12.901	0.033	0.033	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.923	-0.949	15.623	-0.081	-0.081	0.000	0.000	0.000	0.000
73	A	76	HIS	1	0.774	0.852	15.555	0.000	0.000	0.000	0.000	0.000	0.000
74	A	77	GLU	-1	-0.870	-0.919	17.591	0.108	0.108	0.000	0.000	0.000	0.000
75	A	78	LEU	0	-0.033	-0.018	13.546	0.016	0.016	0.000	0.000	0.000	0.000
76	A	79	VAL	0	0.021	0.006	17.938	0.005	0.005	0.000	0.000	0.000	0.000
77	A	80	VAL	0	-0.001	-0.001	18.129	0.012	0.012	0.000	0.000	0.000	0.000
78	A	81	LYS	1	0.951	0.979	20.951	-0.132	-0.132	0.000	0.000	0.000	0.000
79	A	82	GLY	0	0.000	0.006	24.547	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	83	ARG	1	0.778	0.865	22.171	-0.181	-0.181	0.000	0.000	0.000	0.000
81	A	84	ARG	1	0.936	0.982	21.926	-0.134	-0.134	0.000	0.000	0.000	0.000
82	A	85	PHE	0	0.010	0.006	16.873	0.010	0.010	0.000	0.000	0.000	0.000
83	A	86	TYR	0	-0.024	-0.032	19.763	-0.021	-0.021	0.000	0.000	0.000	0.000
84	A	87	ILE	0	0.044	0.027	15.779	0.021	0.021	0.000	0.000	0.000	0.000
85	A	88	ASP	-1	-0.780	-0.865	19.765	0.026	0.026	0.000	0.000	0.000	0.000
86	A	89	GLY	0	-0.029	-0.014	22.163	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	90	LYS	1	0.929	0.967	23.201	-0.029	-0.029	0.000	0.000	0.000	0.000
88	A	91	LEU	0	-0.032	-0.012	22.456	0.015	0.015	0.000	0.000	0.000	0.000
89	A	92	ALA	0	0.029	0.020	18.351	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	93	GLY	0	0.060	0.016	18.301	0.010	0.010	0.000	0.000	0.000	0.000
91	A	94	TRP	0	-0.036	-0.007	19.367	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	95	ALA	0	0.028	0.022	18.835	0.030	0.030	0.000	0.000	0.000	0.000
93	A	96	ILE	0	0.007	0.001	19.966	-0.030	-0.030	0.000	0.000	0.000	0.000
94	A	97	PRO	0	-0.017	-0.008	21.464	0.019	0.019	0.000	0.000	0.000	0.000
95	A	98	LEU	0	0.034	0.012	22.806	-0.020	-0.020	0.000	0.000	0.000	0.000
96	A	99	SER	0	0.017	-0.010	24.586	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	100	VAL	0	-0.120	-0.060	27.170	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	101	TRP	0	0.078	0.032	26.004	0.000	0.000	0.000	0.000	0.000	0.000
99	A	102	GLN	0	0.034	0.011	28.013	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	103	SER	0	-0.009	-0.015	31.265	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	104	GLU	-1	-0.870	-0.918	26.464	0.157	0.157	0.000	0.000	0.000	0.000
102	A	105	LYS	1	0.901	0.953	29.092	-0.099	-0.099	0.000	0.000	0.000	0.000
103	A	106	SER	0	-0.026	0.009	30.757	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	107	ASN	0	-0.060	-0.018	28.785	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	108	ALA	0	0.027	0.016	29.678	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	109	TYR	0	-0.050	-0.056	24.160	0.015	0.015	0.000	0.000	0.000	0.000
107	A	110	PRO	0	-0.061	-0.025	25.719	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	111	ASN	0	0.008	0.000	22.741	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	112	VAL	0	0.005	0.022	19.614	0.008	0.008	0.000	0.000	0.000	0.000
110	A	113	SER	0	0.009	-0.013	17.809	0.000	0.000	0.000	0.000	0.000	0.000
111	A	114	THR	0	-0.013	-0.009	13.003	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	115	ILE	0	-0.005	0.000	16.457	0.020	0.020	0.000	0.000	0.000	0.000
113	A	116	VAL	0	-0.006	0.003	10.942	0.003	0.003	0.000	0.000	0.000	0.000
114	A	117	PHE	0	-0.004	-0.009	14.053	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	118	ASP	-1	-0.831	-0.931	11.922	0.928	0.928	0.000	0.000	0.000	0.000
116	A	119	GLU	-1	-0.901	-0.955	14.102	0.527	0.527	0.000	0.000	0.000	0.000
117	A	120	PHE	0	-0.007	0.000	15.920	-0.063	-0.063	0.000	0.000	0.000	0.000
118	A	121	ILE	0	-0.028	0.006	18.148	-0.055	-0.055	0.000	0.000	0.000	0.000
119	A	122	ARG	1	0.934	0.954	20.301	-0.237	-0.237	0.000	0.000	0.000	0.000
120	A	123	GLU	-1	-0.935	-0.938	17.755	0.507	0.507	0.000	0.000	0.000	0.000
121	A	124	LYS	1	0.939	0.938	19.965	-0.346	-0.346	0.000	0.000	0.000	0.000
122	A	125	ASP	-1	-0.957	-0.974	23.943	0.206	0.206	0.000	0.000	0.000	0.000
123	A	126	ASN	0	0.087	0.035	26.880	-0.022	-0.022	0.000	0.000	0.000	0.000
124	A	127	SER	0	0.018	0.036	27.409	0.017	0.017	0.000	0.000	0.000	0.000
125	A	128	ASN	0	-0.079	-0.044	28.043	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	129	TYR	0	-0.002	-0.006	23.212	0.022	0.022	0.000	0.000	0.000	0.000
127	A	130	ILE	0	-0.002	0.006	25.959	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	131	PRO	0	0.042	0.012	29.198	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	132	ASN	0	0.013	0.000	31.582	0.000	0.000	0.000	0.000	0.000	0.000
130	A	133	GLU	-1	-0.685	-0.789	23.845	0.228	0.228	0.000	0.000	0.000	0.000
131	A	134	VAL	0	0.019	0.014	25.783	0.006	0.006	0.000	0.000	0.000	0.000
132	A	135	SER	0	0.030	0.009	26.918	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	136	ALA	0	-0.015	0.007	27.299	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	137	LEU	0	0.010	-0.002	20.537	0.001	0.001	0.000	0.000	0.000	0.000
135	A	138	LEU	0	0.051	0.018	24.616	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	139	ASN	0	0.040	0.041	26.516	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	140	LEU	0	-0.030	0.000	22.097	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	141	MET	0	-0.018	-0.019	21.824	0.004	0.004	0.000	0.000	0.000	0.000
139	A	142	ASP	-1	-0.866	-0.936	24.296	0.057	0.057	0.000	0.000	0.000	0.000
140	A	143	THR	0	-0.152	-0.066	27.473	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	144	VAL	0	-0.050	-0.034	22.608	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	145	PHE	0	-0.040	-0.010	19.091	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	146	ARG	1	0.987	1.001	24.967	-0.030	-0.030	0.000	0.000	0.000	0.000
144	A	147	ASN	0	-0.001	-0.022	26.057	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	148	ARG	1	0.897	0.918	24.426	0.010	0.010	0.000	0.000	0.000	0.000
146	A	149	GLU	-1	-0.907	-0.938	22.996	-0.079	-0.079	0.000	0.000	0.000	0.000
147	A	150	ARG	1	0.933	0.962	19.218	0.116	0.116	0.000	0.000	0.000	0.000
148	A	151	VAL	0	0.019	0.026	19.106	0.017	0.017	0.000	0.000	0.000	0.000
149	A	152	ARG	1	0.896	0.955	13.373	0.002	0.002	0.000	0.000	0.000	0.000
150	A	153	CYS	0	-0.030	-0.015	16.866	0.053	0.053	0.000	0.000	0.000	0.000
151	A	154	ILE	0	-0.010	-0.021	10.964	-0.026	-0.026	0.000	0.000	0.000	0.000
152	A	155	CYS	0	-0.027	-0.010	13.910	0.059	0.059	0.000	0.000	0.000	0.000
153	A	156	LEU	0	-0.012	-0.002	9.062	0.010	0.010	0.000	0.000	0.000	0.000
154	A	157	SER	0	0.049	0.020	12.851	-0.055	-0.055	0.000	0.000	0.000	0.000
155	A	158	ASN	0	-0.004	-0.015	11.406	0.003	0.003	0.000	0.000	0.000	0.000
156	A	159	ALA	0	-0.041	-0.011	14.089	-0.051	-0.051	0.000	0.000	0.000	0.000
157	A	160	VAL	0	0.058	0.006	16.441	0.026	0.026	0.000	0.000	0.000	0.000
158	A	161	SER	0	-0.018	0.002	18.617	-0.040	-0.040	0.000	0.000	0.000	0.000
159	A	162	VAL	0	0.035	0.013	21.084	0.004	0.004	0.000	0.000	0.000	0.000
160	A	163	VAL	0	0.031	0.022	22.790	-0.017	-0.017	0.000	0.000	0.000	0.000
161	A	164	ASN	0	0.009	0.005	21.321	0.003	0.003	0.000	0.000	0.000	0.000
162	A	165	PRO	0	0.039	0.000	24.715	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	166	TYR	0	0.019	-0.014	22.252	-0.016	-0.016	0.000	0.000	0.000	0.000
164	A	167	PHE	0	0.003	-0.001	18.525	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	168	LEU	0	-0.001	0.007	24.358	-0.016	-0.016	0.000	0.000	0.000	0.000
166	A	169	PHE	0	-0.051	-0.016	27.310	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	170	PHE	0	-0.019	-0.026	23.959	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	171	ASN	0	-0.028	0.004	27.282	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	172	LEU	0	-0.035	-0.015	21.816	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	173	VAL	0	0.018	-0.006	25.096	0.016	0.016	0.000	0.000	0.000	0.000
171	A	174	PRO	0	-0.052	-0.015	20.631	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	175	ASP	-1	-0.832	-0.935	22.378	0.039	0.039	0.000	0.000	0.000	0.000
173	A	176	VAL	0	0.010	-0.011	20.081	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	177	ASN	0	-0.003	0.002	19.605	0.026	0.026	0.000	0.000	0.000	0.000
175	A	178	LYS	1	0.860	0.947	19.031	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	179	ARG	1	0.867	0.937	7.569	0.519	0.519	0.000	0.000	0.000	0.000
177	A	180	PHE	0	0.012	-0.019	11.262	0.010	0.010	0.000	0.000	0.000	0.000
178	A	181	ASN	0	-0.015	0.018	16.491	-0.013	-0.013	0.000	0.000	0.000	0.000
179	A	182	VAL	0	0.014	-0.002	18.676	0.010	0.010	0.000	0.000	0.000	0.000
180	A	183	TYR	0	0.043	0.017	20.781	0.010	0.010	0.000	0.000	0.000	0.000
181	A	184	ASP	-1	-0.869	-0.928	22.733	-0.037	-0.037	0.000	0.000	0.000	0.000
182	A	185	ASP	-1	-0.841	-0.910	23.303	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	186	ALA	0	-0.050	-0.030	20.324	0.017	0.017	0.000	0.000	0.000	0.000
184	A	187	LEU	0	-0.020	0.000	14.335	-0.030	-0.030	0.000	0.000	0.000	0.000
185	A	188	ILE	0	0.005	0.007	16.285	0.041	0.041	0.000	0.000	0.000	0.000
186	A	189	GLU	-1	-0.752	-0.861	9.558	-0.351	-0.351	0.000	0.000	0.000	0.000
187	A	190	ILE	0	0.008	-0.004	13.142	0.103	0.103	0.000	0.000	0.000	0.000
188	A	191	PRO	0	-0.070	-0.037	8.106	-0.063	-0.063	0.000	0.000	0.000	0.000
189	A	192	ASP	-1	-0.872	-0.929	10.226	0.101	0.101	0.000	0.000	0.000	0.000
190	A	193	SER	0	-0.012	-0.025	6.151	0.190	0.190	0.000	0.000	0.000	0.000
191	A	194	LEU	0	-0.076	-0.047	6.770	0.132	0.132	0.000	0.000	0.000	0.000
192	A	195	ASP	-1	-0.906	-0.933	9.730	0.174	0.174	0.000	0.000	0.000	0.000
193	A	196	PHE	0	-0.034	-0.027	8.921	-0.064	-0.064	0.000	0.000	0.000	0.000
194	A	197	SER	0	-0.039	0.005	13.716	-0.105	-0.105	0.000	0.000	0.000	0.000

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