FMO DATABASE

FMODB ID: MN46Z

Calculation Name: 4HUJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HUJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q930K7

Base Structure: X-ray

Registration Date: 2023-09-23

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	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	204
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2083756.648494
FMO2-HF: Nuclear repulsion	2011313.390634
FMO2-HF: Total energy	-72443.25786
FMO2-MP2: Total energy	-72659.884289

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:-5:ASN)

Summations of interaction energy for fragment #1(A:-5:ASN)

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.
-2.273	2.653	0.338	-2.062	-3.202	0.004

Interaction energy analysis for fragmet #1(A:-5:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : -0.005

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	-3	TYR	0	-0.042	-0.014	2.998	-3.216	-0.086	0.093	-1.466	-1.757	0.005
4	A	-2	PHE	0	0.051	-0.004	2.565	-1.167	0.265	0.246	-0.547	-1.131	-0.001
5	A	-1	GLN	0	0.014	0.026	4.670	0.013	0.377	-0.001	-0.049	-0.314	0.000
6	A	0	SER	0	-0.050	-0.013	6.072	0.089	0.089	0.000	0.000	0.000	0.000
7	A	1	MET	0	-0.051	-0.020	7.720	-0.002	-0.002	0.000	0.000	0.000	0.000
8	A	2	THR	0	0.015	0.015	9.175	0.097	0.097	0.000	0.000	0.000	0.000
9	A	3	THR	0	-0.036	-0.040	6.258	-0.084	-0.084	0.000	0.000	0.000	0.000
10	A	4	TYR	0	0.054	0.014	9.585	0.042	0.042	0.000	0.000	0.000	0.000
11	A	5	ALA	0	0.007	0.005	11.033	-0.031	-0.031	0.000	0.000	0.000	0.000
12	A	6	ILE	0	-0.028	-0.012	12.901	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	7	ILE	0	0.029	0.015	15.243	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	8	GLY	0	0.030	0.011	17.972	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	9	ALA	0	0.005	0.000	20.353	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	10	GLY	0	0.003	-0.001	23.108	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	11	ALA	0	0.021	-0.006	24.651	0.003	0.003	0.000	0.000	0.000	0.000
18	A	12	ILE	0	0.048	0.022	24.201	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	13	GLY	0	0.045	0.028	21.050	0.004	0.004	0.000	0.000	0.000	0.000
20	A	14	SER	0	0.026	0.006	20.322	0.003	0.003	0.000	0.000	0.000	0.000
21	A	15	ALA	0	-0.045	-0.016	21.959	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	16	LEU	0	0.025	0.012	19.231	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	17	ALA	0	0.037	0.019	17.448	0.001	0.001	0.000	0.000	0.000	0.000
24	A	18	GLU	-1	-0.840	-0.902	18.347	0.080	0.080	0.000	0.000	0.000	0.000
25	A	19	ARG	1	0.838	0.913	21.024	-0.084	-0.084	0.000	0.000	0.000	0.000
26	A	20	PHE	0	0.020	-0.004	14.396	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	21	THR	0	-0.008	-0.022	16.819	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	22	ALA	0	-0.078	-0.029	17.773	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	23	ALA	0	-0.011	0.004	18.793	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	24	GLN	0	-0.053	-0.020	16.198	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	25	ILE	0	-0.005	0.008	13.393	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	26	PRO	0	-0.034	-0.022	9.052	0.013	0.013	0.000	0.000	0.000	0.000
33	A	27	ALA	0	0.016	0.013	10.437	0.004	0.004	0.000	0.000	0.000	0.000
34	A	28	ILE	0	-0.034	0.001	7.440	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	29	ILE	0	0.000	0.004	10.555	0.014	0.014	0.000	0.000	0.000	0.000
36	A	30	ALA	0	0.021	0.013	13.557	0.000	0.000	0.000	0.000	0.000	0.000
37	A	31	ASN	0	0.006	-0.020	15.505	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	32	SER	0	0.065	0.015	18.555	0.008	0.008	0.000	0.000	0.000	0.000
39	A	33	ARG	1	0.894	0.956	21.152	-0.110	-0.110	0.000	0.000	0.000	0.000
40	A	34	GLY	0	0.069	0.058	17.767	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	35	PRO	0	0.038	0.020	14.004	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	36	ALA	0	0.027	0.016	16.179	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	37	SER	0	-0.064	-0.031	19.159	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	38	LEU	0	-0.018	-0.006	16.616	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	39	SER	0	0.015	-0.009	19.032	0.003	0.003	0.000	0.000	0.000	0.000
46	A	40	SER	0	-0.013	0.009	20.355	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	41	VAL	0	0.013	-0.001	17.733	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	42	THR	0	-0.015	-0.017	15.402	0.004	0.004	0.000	0.000	0.000	0.000
49	A	43	ASP	-1	-0.927	-0.963	17.602	0.097	0.097	0.000	0.000	0.000	0.000
50	A	44	ARG	1	0.755	0.882	20.666	-0.088	-0.088	0.000	0.000	0.000	0.000
51	A	45	PHE	0	-0.005	-0.016	17.486	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	46	GLY	0	0.054	0.034	14.760	0.006	0.006	0.000	0.000	0.000	0.000
53	A	47	ALA	0	-0.079	-0.033	13.388	0.022	0.022	0.000	0.000	0.000	0.000
54	A	48	SER	0	-0.012	0.000	12.616	0.004	0.004	0.000	0.000	0.000	0.000
55	A	49	VAL	0	-0.045	-0.009	12.085	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	50	LYS	1	0.964	0.985	7.015	-0.321	-0.321	0.000	0.000	0.000	0.000
57	A	51	ALA	0	0.006	0.004	11.150	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	52	VAL	0	-0.046	-0.029	7.969	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	53	GLU	-1	-0.861	-0.948	11.101	0.186	0.186	0.000	0.000	0.000	0.000
60	A	54	LEU	0	-0.012	-0.010	12.136	0.039	0.039	0.000	0.000	0.000	0.000
61	A	55	LYS	1	0.947	0.962	13.423	-0.253	-0.253	0.000	0.000	0.000	0.000
62	A	56	ASP	-1	-0.868	-0.908	8.192	0.556	0.556	0.000	0.000	0.000	0.000
63	A	57	ALA	0	-0.018	-0.018	9.773	0.123	0.123	0.000	0.000	0.000	0.000
64	A	58	LEU	0	-0.064	-0.040	11.516	0.017	0.017	0.000	0.000	0.000	0.000
65	A	59	GLN	0	-0.003	-0.006	9.269	0.213	0.213	0.000	0.000	0.000	0.000
66	A	60	ALA	0	-0.045	0.000	9.328	0.175	0.175	0.000	0.000	0.000	0.000
67	A	61	ASP	-1	-0.772	-0.849	9.791	0.814	0.814	0.000	0.000	0.000	0.000
68	A	62	VAL	0	-0.031	-0.012	12.099	-0.087	-0.087	0.000	0.000	0.000	0.000
69	A	63	VAL	0	-0.003	0.005	13.795	-0.019	-0.019	0.000	0.000	0.000	0.000
70	A	64	ILE	0	0.004	0.002	15.944	-0.031	-0.031	0.000	0.000	0.000	0.000
71	A	65	LEU	0	0.012	0.001	18.749	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	66	ALA	0	-0.010	-0.008	20.987	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	67	VAL	0	-0.025	-0.016	21.902	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	68	PRO	0	-0.003	-0.014	24.474	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	69	TYR	0	0.071	0.026	27.517	0.004	0.004	0.000	0.000	0.000	0.000
76	A	70	ASP	-1	-0.794	-0.872	29.075	0.104	0.104	0.000	0.000	0.000	0.000
77	A	71	SER	0	-0.058	-0.029	25.567	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	72	ILE	0	-0.004	0.007	24.112	0.010	0.010	0.000	0.000	0.000	0.000
79	A	73	ALA	0	0.032	0.021	24.334	0.015	0.015	0.000	0.000	0.000	0.000
80	A	74	ASP	-1	-0.869	-0.935	25.334	0.147	0.147	0.000	0.000	0.000	0.000
81	A	75	ILE	0	-0.078	-0.037	19.588	0.011	0.011	0.000	0.000	0.000	0.000
82	A	76	VAL	0	0.005	-0.013	20.349	0.023	0.023	0.000	0.000	0.000	0.000
83	A	77	THR	0	0.014	0.017	21.260	0.012	0.012	0.000	0.000	0.000	0.000
84	A	78	GLN	0	-0.135	-0.075	19.071	0.014	0.014	0.000	0.000	0.000	0.000
85	A	79	VAL	0	-0.015	0.008	15.886	0.021	0.021	0.000	0.000	0.000	0.000
86	A	80	SER	0	-0.025	-0.013	18.430	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	81	ASP	-1	-0.904	-0.959	17.473	0.316	0.316	0.000	0.000	0.000	0.000
88	A	82	TRP	0	0.018	0.015	16.652	0.066	0.066	0.000	0.000	0.000	0.000
89	A	83	GLY	0	0.009	0.002	17.631	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	84	GLY	0	-0.073	-0.040	15.446	0.067	0.067	0.000	0.000	0.000	0.000
91	A	85	GLN	0	-0.037	-0.016	13.081	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	86	ILE	0	-0.048	-0.023	16.032	-0.070	-0.070	0.000	0.000	0.000	0.000
93	A	87	VAL	0	0.012	0.016	17.152	0.021	0.021	0.000	0.000	0.000	0.000
94	A	88	VAL	0	0.002	-0.014	19.193	-0.026	-0.026	0.000	0.000	0.000	0.000
95	A	89	ASP	-1	-0.757	-0.838	21.538	0.143	0.143	0.000	0.000	0.000	0.000
96	A	90	ALA	0	-0.009	-0.006	23.592	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	91	SER	0	-0.075	-0.047	25.435	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	92	ASN	0	-0.014	-0.034	27.923	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	93	ALA	0	0.023	0.020	31.714	0.000	0.000	0.000	0.000	0.000	0.000
100	A	94	ILE	0	-0.045	-0.018	34.034	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	95	ASP	-1	-0.788	-0.877	36.417	0.076	0.076	0.000	0.000	0.000	0.000
102	A	96	PHE	0	-0.017	0.005	38.025	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	97	PRO	0	0.018	-0.006	40.007	0.000	0.000	0.000	0.000	0.000	0.000
104	A	98	ALA	0	0.015	-0.007	42.284	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	99	PHE	0	0.002	-0.002	37.525	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	100	LYS	1	0.867	0.933	40.602	-0.055	-0.055	0.000	0.000	0.000	0.000
107	A	101	PRO	0	0.003	-0.011	38.848	0.002	0.002	0.000	0.000	0.000	0.000
108	A	102	ARG	1	0.761	0.851	34.606	-0.091	-0.091	0.000	0.000	0.000	0.000
109	A	103	ASP	-1	-0.894	-0.935	39.363	0.066	0.066	0.000	0.000	0.000	0.000
110	A	104	LEU	0	-0.035	-0.027	35.243	0.003	0.003	0.000	0.000	0.000	0.000
111	A	105	GLY	0	0.030	0.013	39.216	0.002	0.002	0.000	0.000	0.000	0.000
112	A	106	GLY	0	-0.071	-0.035	41.596	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	107	ARG	1	0.780	0.865	33.958	-0.103	-0.103	0.000	0.000	0.000	0.000
114	A	108	LEU	0	-0.020	0.000	34.296	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	109	SER	0	0.027	-0.003	31.101	0.003	0.003	0.000	0.000	0.000	0.000
116	A	110	THR	0	-0.020	-0.047	27.422	0.002	0.002	0.000	0.000	0.000	0.000
117	A	111	GLU	-1	-0.894	-0.933	28.808	0.109	0.109	0.000	0.000	0.000	0.000
118	A	112	ILE	0	0.003	0.003	30.557	0.005	0.005	0.000	0.000	0.000	0.000
119	A	113	VAL	0	-0.005	-0.012	25.197	0.006	0.006	0.000	0.000	0.000	0.000
120	A	114	SER	0	-0.021	-0.042	25.816	0.015	0.015	0.000	0.000	0.000	0.000
121	A	115	GLU	-1	-0.852	-0.878	26.241	0.128	0.128	0.000	0.000	0.000	0.000
122	A	116	LEU	0	-0.052	-0.021	25.902	0.001	0.001	0.000	0.000	0.000	0.000
123	A	117	VAL	0	-0.038	-0.004	21.291	0.013	0.013	0.000	0.000	0.000	0.000
124	A	118	PRO	0	0.043	0.028	23.027	0.004	0.004	0.000	0.000	0.000	0.000
125	A	119	GLY	0	0.014	-0.006	21.343	0.021	0.021	0.000	0.000	0.000	0.000
126	A	120	ALA	0	0.000	0.018	19.950	0.017	0.017	0.000	0.000	0.000	0.000
127	A	121	LYS	1	0.784	0.877	20.402	-0.252	-0.252	0.000	0.000	0.000	0.000
128	A	122	VAL	0	-0.004	-0.002	21.303	0.013	0.013	0.000	0.000	0.000	0.000
129	A	123	VAL	0	-0.039	-0.015	22.672	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	124	LYS	1	0.861	0.949	24.357	-0.114	-0.114	0.000	0.000	0.000	0.000
131	A	125	ALA	0	0.028	-0.001	24.224	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	126	PHE	0	0.040	0.009	21.247	0.005	0.005	0.000	0.000	0.000	0.000
133	A	127	ASN	0	0.003	0.009	25.883	0.000	0.000	0.000	0.000	0.000	0.000
134	A	128	THR	0	0.000	0.010	28.756	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	129	LEU	0	0.033	0.023	28.917	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	130	PRO	0	0.025	0.010	29.958	0.004	0.004	0.000	0.000	0.000	0.000
137	A	131	ALA	0	0.044	0.017	27.733	0.000	0.000	0.000	0.000	0.000	0.000
138	A	132	ALA	0	0.002	0.001	28.422	0.000	0.000	0.000	0.000	0.000	0.000
139	A	133	VAL	0	-0.051	-0.020	30.899	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	134	LEU	0	-0.013	-0.009	23.993	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	135	ALA	0	0.045	0.011	25.479	0.002	0.002	0.000	0.000	0.000	0.000
142	A	136	ALA	0	-0.032	0.001	26.425	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	137	ASP	-1	-0.820	-0.920	26.804	0.065	0.065	0.000	0.000	0.000	0.000
144	A	138	PRO	0	-0.015	0.010	25.783	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	139	ASP	-1	-0.836	-0.900	28.987	0.044	0.044	0.000	0.000	0.000	0.000
146	A	140	LYS	1	0.748	0.854	30.930	-0.054	-0.054	0.000	0.000	0.000	0.000
147	A	141	GLY	0	0.035	0.037	34.303	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	142	THR	0	-0.050	-0.035	36.288	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	143	GLY	0	0.050	0.013	35.345	0.000	0.000	0.000	0.000	0.000	0.000
150	A	144	SER	0	-0.004	0.019	29.938	0.000	0.000	0.000	0.000	0.000	0.000
151	A	145	ARG	1	0.867	0.922	29.805	-0.062	-0.062	0.000	0.000	0.000	0.000
152	A	146	VAL	0	-0.012	-0.001	29.985	0.003	0.003	0.000	0.000	0.000	0.000
153	A	147	LEU	0	-0.037	-0.012	25.343	0.001	0.001	0.000	0.000	0.000	0.000
154	A	148	PHE	0	0.016	-0.007	29.173	0.000	0.000	0.000	0.000	0.000	0.000
155	A	149	LEU	0	-0.036	-0.009	25.327	0.006	0.006	0.000	0.000	0.000	0.000
156	A	150	SER	0	0.025	0.018	28.203	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	151	GLY	0	0.062	0.023	27.372	0.011	0.011	0.000	0.000	0.000	0.000
158	A	152	ASN	0	0.004	-0.008	28.272	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	153	HIS	0	0.035	0.032	24.909	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	154	SER	0	0.043	0.017	25.801	0.008	0.008	0.000	0.000	0.000	0.000
161	A	155	ASP	-1	-0.842	-0.916	22.297	0.188	0.188	0.000	0.000	0.000	0.000
162	A	156	ALA	0	0.090	0.047	21.258	0.006	0.006	0.000	0.000	0.000	0.000
163	A	157	ASN	0	-0.024	-0.031	22.157	0.012	0.012	0.000	0.000	0.000	0.000
164	A	158	ARG	1	0.908	0.968	23.293	-0.128	-0.128	0.000	0.000	0.000	0.000
165	A	159	GLN	0	0.064	0.039	16.656	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	160	VAL	0	0.021	0.011	20.001	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	161	ALA	0	-0.009	-0.012	21.445	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	162	GLU	-1	-0.882	-0.950	20.220	0.127	0.127	0.000	0.000	0.000	0.000
169	A	163	LEU	0	-0.005	0.024	16.573	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	164	ILE	0	-0.016	-0.024	19.679	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	165	SER	0	-0.039	-0.036	22.954	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	166	SER	0	-0.058	-0.029	19.190	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	167	LEU	0	-0.048	-0.014	18.302	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	168	GLY	0	0.012	0.012	21.588	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	169	PHE	0	-0.048	-0.036	24.129	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	170	ALA	0	0.002	-0.004	27.020	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	171	PRO	0	-0.011	0.009	26.453	0.001	0.001	0.000	0.000	0.000	0.000
178	A	172	VAL	0	-0.063	-0.041	28.508	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	173	ASP	-1	-0.820	-0.915	29.263	0.109	0.109	0.000	0.000	0.000	0.000
180	A	174	LEU	0	-0.058	-0.030	30.959	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	175	GLY	0	0.013	0.021	32.103	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	176	THR	0	0.021	-0.004	31.503	0.006	0.006	0.000	0.000	0.000	0.000
183	A	177	LEU	0	0.043	0.015	28.767	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	178	ALA	0	0.007	0.002	32.664	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	179	ALA	0	-0.025	-0.005	35.650	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	180	SER	0	0.026	-0.011	32.220	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	181	GLY	0	0.066	0.051	35.402	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	182	PRO	0	-0.067	-0.046	36.789	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	183	ILE	0	-0.015	-0.026	36.786	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	184	GLN	0	0.027	0.013	29.392	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	185	GLN	0	0.034	0.034	33.758	0.009	0.009	0.000	0.000	0.000	0.000
192	A	186	PHE	0	0.057	-0.001	34.601	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	187	GLY	0	-0.008	-0.006	36.132	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	188	ARG	1	0.848	0.959	38.261	-0.070	-0.070	0.000	0.000	0.000	0.000
195	A	189	PRO	0	0.029	-0.004	39.141	0.001	0.001	0.000	0.000	0.000	0.000
196	A	190	LEU	0	-0.003	0.010	35.920	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	191	VAL	0	-0.059	-0.018	34.186	0.003	0.003	0.000	0.000	0.000	0.000
198	A	192	ALA	0	-0.055	-0.031	34.621	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	193	LEU	0	-0.021	0.014	36.036	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	194	ASN	0	-0.022	-0.020	34.993	0.005	0.005	0.000	0.000	0.000	0.000
201	A	195	LEU	0	0.035	0.013	35.326	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	196	LEU	0	-0.023	-0.001	34.254	0.004	0.004	0.000	0.000	0.000	0.000
203	A	197	LYS	1	0.962	0.985	32.348	-0.060	-0.060	0.000	0.000	0.000	0.000
204	A	198	ASP	-1	-0.900	-0.946	34.876	0.040	0.040	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-5:ASN)