FMO DATABASE

FMODB ID: 98ZN2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2082085.729222
FMO2-HF: Nuclear repulsion	2009642.91854
FMO2-HF: Total energy	-72442.810683
FMO2-MP2: Total energy	-72659.430038

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.
-3.038	1.848	0.207	-2.038	-3.056	0.01

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 : 0.012 / q_NPA : -0.003

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	-0.043	-0.012	3.162	-2.574	0.668	0.080	-1.536	-1.786	0.007
4	A	-2	PHE	0	0.059	-0.001	3.054	-2.288	-0.954	0.128	-0.450	-1.012	0.003
5	A	-1	GLN	0	0.026	0.029	4.323	-1.271	-0.961	-0.001	-0.052	-0.258	0.000
6	A	0	SER	0	-0.054	-0.016	6.050	-0.093	-0.093	0.000	0.000	0.000	0.000
7	A	1	MET	0	-0.049	-0.020	8.347	-0.056	-0.056	0.000	0.000	0.000	0.000
8	A	2	THR	0	0.029	0.025	9.143	0.180	0.180	0.000	0.000	0.000	0.000
9	A	3	THR	0	-0.020	0.006	6.274	0.007	0.007	0.000	0.000	0.000	0.000
10	A	4	TYR	0	0.059	0.016	9.586	-0.146	-0.146	0.000	0.000	0.000	0.000
11	A	5	ALA	0	0.005	0.002	11.382	0.077	0.077	0.000	0.000	0.000	0.000
12	A	6	ILE	0	-0.025	-0.010	13.009	-0.091	-0.091	0.000	0.000	0.000	0.000
13	A	7	ILE	0	0.028	0.016	14.957	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	8	GLY	0	0.031	0.012	17.775	-0.036	-0.036	0.000	0.000	0.000	0.000
15	A	9	ALA	0	0.008	0.002	20.170	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	10	GLY	0	-0.003	-0.003	22.923	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	11	ALA	0	0.019	-0.007	24.669	0.013	0.013	0.000	0.000	0.000	0.000
18	A	12	ILE	0	0.053	0.026	24.106	0.002	0.002	0.000	0.000	0.000	0.000
19	A	13	GLY	0	0.044	0.027	21.159	0.019	0.019	0.000	0.000	0.000	0.000
20	A	14	SER	0	0.015	-0.001	20.524	0.019	0.019	0.000	0.000	0.000	0.000
21	A	15	ALA	0	-0.037	-0.009	22.315	0.005	0.005	0.000	0.000	0.000	0.000
22	A	16	LEU	0	0.028	0.013	19.595	0.001	0.001	0.000	0.000	0.000	0.000
23	A	17	ALA	0	0.032	0.019	17.891	0.024	0.024	0.000	0.000	0.000	0.000
24	A	18	GLU	-1	-0.927	-0.962	18.871	0.232	0.232	0.000	0.000	0.000	0.000
25	A	19	ARG	1	0.871	0.930	21.690	-0.250	-0.250	0.000	0.000	0.000	0.000
26	A	20	PHE	0	0.017	-0.004	15.283	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	21	THR	0	0.004	-0.011	17.641	0.019	0.019	0.000	0.000	0.000	0.000
28	A	22	ALA	0	-0.080	-0.034	18.568	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	23	ALA	0	-0.006	0.006	19.768	-0.023	-0.023	0.000	0.000	0.000	0.000
30	A	24	GLN	0	-0.049	-0.019	17.166	0.002	0.002	0.000	0.000	0.000	0.000
31	A	25	ILE	0	-0.014	0.006	14.373	0.036	0.036	0.000	0.000	0.000	0.000
32	A	26	PRO	0	-0.031	-0.020	10.055	0.023	0.023	0.000	0.000	0.000	0.000
33	A	27	ALA	0	0.016	0.013	11.013	0.061	0.061	0.000	0.000	0.000	0.000
34	A	28	ILE	0	-0.032	0.006	7.382	-0.020	-0.020	0.000	0.000	0.000	0.000
35	A	29	ILE	0	-0.005	0.003	10.670	-0.071	-0.071	0.000	0.000	0.000	0.000
36	A	30	ALA	0	0.024	0.009	13.357	-0.021	-0.021	0.000	0.000	0.000	0.000
37	A	31	ASN	0	0.004	-0.019	15.273	-0.028	-0.028	0.000	0.000	0.000	0.000
38	A	32	SER	0	0.060	0.008	18.383	0.008	0.008	0.000	0.000	0.000	0.000
39	A	33	ARG	1	0.891	0.957	20.983	-0.200	-0.200	0.000	0.000	0.000	0.000
40	A	34	GLY	0	0.065	0.058	17.665	-0.026	-0.026	0.000	0.000	0.000	0.000
41	A	35	PRO	0	0.039	0.026	14.049	0.000	0.000	0.000	0.000	0.000	0.000
42	A	36	ALA	0	0.025	0.012	16.080	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	37	SER	0	-0.070	-0.053	19.099	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	38	LEU	0	-0.026	-0.008	16.232	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	39	SER	0	0.042	0.011	18.872	0.015	0.015	0.000	0.000	0.000	0.000
46	A	40	SER	0	-0.020	0.006	20.236	0.001	0.001	0.000	0.000	0.000	0.000
47	A	41	VAL	0	0.010	0.001	17.562	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	42	THR	0	-0.016	-0.010	15.751	0.027	0.027	0.000	0.000	0.000	0.000
49	A	43	ASP	-1	-0.921	-0.963	17.660	0.156	0.156	0.000	0.000	0.000	0.000
50	A	44	ARG	1	0.863	0.943	20.799	-0.209	-0.209	0.000	0.000	0.000	0.000
51	A	45	PHE	0	0.003	-0.013	18.074	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	46	GLY	0	0.057	0.036	15.062	0.057	0.057	0.000	0.000	0.000	0.000
53	A	47	ALA	0	-0.079	-0.032	13.833	0.044	0.044	0.000	0.000	0.000	0.000
54	A	48	SER	0	-0.015	-0.003	13.423	0.033	0.033	0.000	0.000	0.000	0.000
55	A	49	VAL	0	-0.046	-0.006	12.747	0.114	0.114	0.000	0.000	0.000	0.000
56	A	50	LYS	1	0.965	0.984	6.902	-0.579	-0.579	0.000	0.000	0.000	0.000
57	A	51	ALA	0	0.004	0.002	11.078	0.064	0.064	0.000	0.000	0.000	0.000
58	A	52	VAL	0	-0.035	-0.021	7.783	-0.052	-0.052	0.000	0.000	0.000	0.000
59	A	53	GLU	-1	-0.876	-0.955	11.012	0.224	0.224	0.000	0.000	0.000	0.000
60	A	54	LEU	0	-0.001	-0.008	11.978	0.095	0.095	0.000	0.000	0.000	0.000
61	A	55	LYS	1	0.945	0.961	13.357	-0.341	-0.341	0.000	0.000	0.000	0.000
62	A	56	ASP	-1	-0.871	-0.919	8.043	0.794	0.794	0.000	0.000	0.000	0.000
63	A	57	ALA	0	-0.013	-0.020	9.600	0.220	0.220	0.000	0.000	0.000	0.000
64	A	58	LEU	0	-0.068	-0.039	11.246	0.053	0.053	0.000	0.000	0.000	0.000
65	A	59	GLN	0	0.000	-0.001	8.980	0.230	0.230	0.000	0.000	0.000	0.000
66	A	60	ALA	0	-0.057	-0.006	9.335	0.206	0.206	0.000	0.000	0.000	0.000
67	A	61	ASP	-1	-0.778	-0.890	10.259	1.340	1.340	0.000	0.000	0.000	0.000
68	A	62	VAL	0	-0.043	-0.019	12.097	-0.180	-0.180	0.000	0.000	0.000	0.000
69	A	63	VAL	0	-0.006	0.003	13.818	0.034	0.034	0.000	0.000	0.000	0.000
70	A	64	ILE	0	0.006	0.002	15.952	-0.079	-0.079	0.000	0.000	0.000	0.000
71	A	65	LEU	0	0.009	-0.002	18.857	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	66	ALA	0	-0.007	-0.004	20.913	-0.036	-0.036	0.000	0.000	0.000	0.000
73	A	67	VAL	0	-0.031	-0.018	21.552	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	68	PRO	0	-0.006	-0.017	24.257	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	69	TYR	0	0.083	0.030	27.229	0.009	0.009	0.000	0.000	0.000	0.000
76	A	70	ASP	-1	-0.787	-0.883	28.844	0.184	0.184	0.000	0.000	0.000	0.000
77	A	71	SER	0	-0.080	-0.038	25.219	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	72	ILE	0	-0.001	0.008	23.963	0.014	0.014	0.000	0.000	0.000	0.000
79	A	73	ALA	0	0.032	0.022	24.203	0.022	0.022	0.000	0.000	0.000	0.000
80	A	74	ASP	-1	-0.872	-0.940	25.281	0.233	0.233	0.000	0.000	0.000	0.000
81	A	75	ILE	0	-0.086	-0.043	19.316	0.013	0.013	0.000	0.000	0.000	0.000
82	A	76	VAL	0	0.006	-0.017	20.361	0.031	0.031	0.000	0.000	0.000	0.000
83	A	77	THR	0	0.011	0.021	21.271	0.012	0.012	0.000	0.000	0.000	0.000
84	A	78	GLN	0	-0.113	-0.062	18.726	0.018	0.018	0.000	0.000	0.000	0.000
85	A	79	VAL	0	-0.021	0.006	15.835	0.020	0.020	0.000	0.000	0.000	0.000
86	A	80	SER	0	-0.032	-0.017	18.375	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	81	ASP	-1	-0.904	-0.960	17.380	0.447	0.447	0.000	0.000	0.000	0.000
88	A	82	TRP	0	0.024	0.019	16.192	0.092	0.092	0.000	0.000	0.000	0.000
89	A	83	GLY	0	0.005	0.001	17.644	0.010	0.010	0.000	0.000	0.000	0.000
90	A	84	GLY	0	-0.072	-0.040	15.476	0.082	0.082	0.000	0.000	0.000	0.000
91	A	85	GLN	0	-0.040	-0.013	13.253	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	86	ILE	0	-0.049	-0.022	16.029	-0.109	-0.109	0.000	0.000	0.000	0.000
93	A	87	VAL	0	0.007	0.013	17.155	0.052	0.052	0.000	0.000	0.000	0.000
94	A	88	VAL	0	0.006	-0.013	19.390	-0.045	-0.045	0.000	0.000	0.000	0.000
95	A	89	ASP	-1	-0.773	-0.869	21.544	0.292	0.292	0.000	0.000	0.000	0.000
96	A	90	ALA	0	-0.007	-0.006	23.794	-0.020	-0.020	0.000	0.000	0.000	0.000
97	A	91	SER	0	-0.097	-0.051	25.564	-0.028	-0.028	0.000	0.000	0.000	0.000
98	A	92	ASN	0	-0.003	-0.026	27.902	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	93	ALA	0	0.010	0.012	31.699	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	94	ILE	0	-0.049	-0.019	33.897	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	95	ASP	-1	-0.814	-0.900	36.196	0.138	0.138	0.000	0.000	0.000	0.000
102	A	96	PHE	0	-0.018	0.004	37.734	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	97	PRO	0	0.008	-0.013	39.734	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	98	ALA	0	-0.004	-0.019	42.035	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	99	PHE	0	-0.015	-0.012	37.980	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	100	LYS	1	0.931	0.972	40.509	-0.104	-0.104	0.000	0.000	0.000	0.000
107	A	101	PRO	0	-0.007	-0.018	38.788	0.004	0.004	0.000	0.000	0.000	0.000
108	A	102	ARG	1	0.788	0.887	34.290	-0.168	-0.168	0.000	0.000	0.000	0.000
109	A	103	ASP	-1	-0.900	-0.936	39.243	0.120	0.120	0.000	0.000	0.000	0.000
110	A	104	LEU	0	-0.033	-0.029	35.195	0.004	0.004	0.000	0.000	0.000	0.000
111	A	105	GLY	0	0.034	0.016	39.226	0.003	0.003	0.000	0.000	0.000	0.000
112	A	106	GLY	0	-0.072	-0.035	41.601	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	107	ARG	1	0.811	0.899	33.974	-0.179	-0.179	0.000	0.000	0.000	0.000
114	A	108	LEU	0	-0.022	0.003	34.273	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	109	SER	0	-0.019	-0.017	32.057	0.011	0.011	0.000	0.000	0.000	0.000
116	A	110	THR	0	0.016	-0.013	27.438	0.002	0.002	0.000	0.000	0.000	0.000
117	A	111	GLU	-1	-0.921	-0.944	28.814	0.201	0.201	0.000	0.000	0.000	0.000
118	A	112	ILE	0	-0.002	0.003	30.562	0.004	0.004	0.000	0.000	0.000	0.000
119	A	113	VAL	0	0.003	-0.007	25.223	0.007	0.007	0.000	0.000	0.000	0.000
120	A	114	SER	0	-0.027	-0.053	25.819	0.023	0.023	0.000	0.000	0.000	0.000
121	A	115	GLU	-1	-0.861	-0.906	26.245	0.215	0.215	0.000	0.000	0.000	0.000
122	A	116	LEU	0	-0.052	-0.021	25.871	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	117	VAL	0	-0.047	-0.006	21.171	0.020	0.020	0.000	0.000	0.000	0.000
124	A	118	PRO	0	0.042	0.030	23.036	0.009	0.009	0.000	0.000	0.000	0.000
125	A	119	GLY	0	0.018	-0.007	21.335	0.026	0.026	0.000	0.000	0.000	0.000
126	A	120	ALA	0	0.001	0.013	19.875	0.026	0.026	0.000	0.000	0.000	0.000
127	A	121	LYS	1	0.804	0.897	20.397	-0.449	-0.449	0.000	0.000	0.000	0.000
128	A	122	VAL	0	0.008	0.005	21.302	0.031	0.031	0.000	0.000	0.000	0.000
129	A	123	VAL	0	-0.042	-0.016	22.660	-0.027	-0.027	0.000	0.000	0.000	0.000
130	A	124	LYS	1	0.904	0.966	24.362	-0.218	-0.218	0.000	0.000	0.000	0.000
131	A	125	ALA	0	0.031	-0.006	24.365	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	126	PHE	0	0.041	0.016	21.273	0.010	0.010	0.000	0.000	0.000	0.000
133	A	127	ASN	0	0.008	0.018	26.258	0.002	0.002	0.000	0.000	0.000	0.000
134	A	128	THR	0	-0.007	-0.002	29.002	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	129	LEU	0	0.023	0.018	29.704	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	130	PRO	0	0.025	0.014	30.287	0.009	0.009	0.000	0.000	0.000	0.000
137	A	131	ALA	0	0.051	0.018	27.968	0.003	0.003	0.000	0.000	0.000	0.000
138	A	132	ALA	0	-0.001	0.001	28.824	0.005	0.005	0.000	0.000	0.000	0.000
139	A	133	VAL	0	-0.059	-0.025	31.387	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	134	LEU	0	-0.015	-0.010	24.398	0.000	0.000	0.000	0.000	0.000	0.000
141	A	135	ALA	0	0.042	0.008	26.017	0.012	0.012	0.000	0.000	0.000	0.000
142	A	136	ALA	0	-0.040	0.002	27.048	0.000	0.000	0.000	0.000	0.000	0.000
143	A	137	ASP	-1	-0.851	-0.928	28.188	0.192	0.192	0.000	0.000	0.000	0.000
144	A	138	PRO	0	-0.070	-0.032	26.623	-0.015	-0.015	0.000	0.000	0.000	0.000
145	A	139	ASP	-1	-0.881	-0.931	29.828	0.137	0.137	0.000	0.000	0.000	0.000
146	A	140	LYS	1	0.864	0.921	31.883	-0.158	-0.158	0.000	0.000	0.000	0.000
147	A	141	GLY	0	0.025	0.031	35.303	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	142	THR	0	-0.057	-0.037	37.294	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	143	GLY	0	0.045	0.007	36.298	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	144	SER	0	0.011	0.029	30.889	0.000	0.000	0.000	0.000	0.000	0.000
151	A	145	ARG	1	0.852	0.927	30.533	-0.162	-0.162	0.000	0.000	0.000	0.000
152	A	146	VAL	0	-0.005	0.003	30.779	0.012	0.012	0.000	0.000	0.000	0.000
153	A	147	LEU	0	-0.042	-0.015	25.944	0.000	0.000	0.000	0.000	0.000	0.000
154	A	148	PHE	0	0.020	-0.004	29.523	0.002	0.002	0.000	0.000	0.000	0.000
155	A	149	LEU	0	-0.038	-0.008	25.345	0.014	0.014	0.000	0.000	0.000	0.000
156	A	150	SER	0	0.022	0.017	28.204	-0.018	-0.018	0.000	0.000	0.000	0.000
157	A	151	GLY	0	0.066	0.024	27.371	0.022	0.022	0.000	0.000	0.000	0.000
158	A	152	ASN	0	-0.003	-0.012	28.276	-0.021	-0.021	0.000	0.000	0.000	0.000
159	A	153	HIS	0	0.037	0.031	24.867	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	154	SER	0	0.034	0.012	25.795	0.019	0.019	0.000	0.000	0.000	0.000
161	A	155	ASP	-1	-0.845	-0.917	22.621	0.353	0.353	0.000	0.000	0.000	0.000
162	A	156	ALA	0	0.085	0.040	21.252	0.020	0.020	0.000	0.000	0.000	0.000
163	A	157	ASN	0	-0.015	-0.019	22.153	0.034	0.034	0.000	0.000	0.000	0.000
164	A	158	ARG	1	0.928	0.974	23.600	-0.273	-0.273	0.000	0.000	0.000	0.000
165	A	159	GLN	0	0.045	0.026	16.581	-0.038	-0.038	0.000	0.000	0.000	0.000
166	A	160	VAL	0	0.018	0.010	19.997	0.021	0.021	0.000	0.000	0.000	0.000
167	A	161	ALA	0	-0.012	-0.013	21.443	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	162	GLU	-1	-0.904	-0.966	20.104	0.349	0.349	0.000	0.000	0.000	0.000
169	A	163	LEU	0	-0.021	0.007	17.137	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	164	ILE	0	-0.014	-0.022	20.072	-0.014	-0.014	0.000	0.000	0.000	0.000
171	A	165	SER	0	-0.027	-0.025	23.488	-0.024	-0.024	0.000	0.000	0.000	0.000
172	A	166	SER	0	-0.042	-0.008	19.982	-0.021	-0.021	0.000	0.000	0.000	0.000
173	A	167	LEU	0	-0.055	-0.019	18.983	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	168	GLY	0	0.017	0.015	22.506	-0.017	-0.017	0.000	0.000	0.000	0.000
175	A	169	PHE	0	-0.050	-0.033	24.746	-0.025	-0.025	0.000	0.000	0.000	0.000
176	A	170	ALA	0	0.012	-0.003	27.732	0.002	0.002	0.000	0.000	0.000	0.000
177	A	171	PRO	0	-0.026	0.004	26.683	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	172	VAL	0	-0.049	-0.033	28.849	-0.016	-0.016	0.000	0.000	0.000	0.000
179	A	173	ASP	-1	-0.835	-0.927	29.292	0.237	0.237	0.000	0.000	0.000	0.000
180	A	174	LEU	0	-0.059	-0.035	30.957	-0.014	-0.014	0.000	0.000	0.000	0.000
181	A	175	GLY	0	0.018	0.026	32.112	-0.013	-0.013	0.000	0.000	0.000	0.000
182	A	176	THR	0	0.025	0.002	31.501	0.012	0.012	0.000	0.000	0.000	0.000
183	A	177	LEU	0	0.041	0.015	28.775	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	178	ALA	0	0.020	0.009	32.665	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	179	ALA	0	-0.030	-0.009	35.680	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	180	SER	0	0.012	-0.014	32.230	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	181	GLY	0	0.066	0.051	35.405	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	182	PRO	0	-0.060	-0.042	36.793	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	183	ILE	0	-0.011	-0.028	36.814	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	184	GLN	0	0.030	0.016	29.417	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	185	GLN	0	0.043	0.027	33.872	0.020	0.020	0.000	0.000	0.000	0.000
192	A	186	PHE	0	0.062	0.008	34.694	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	187	GLY	0	-0.014	-0.009	36.256	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	188	ARG	1	0.845	0.954	38.401	-0.140	-0.140	0.000	0.000	0.000	0.000
195	A	189	PRO	0	0.032	-0.003	39.433	0.003	0.003	0.000	0.000	0.000	0.000
196	A	190	LEU	0	0.003	0.011	36.192	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	191	VAL	0	-0.057	-0.015	34.505	0.009	0.009	0.000	0.000	0.000	0.000
198	A	192	ALA	0	-0.053	-0.029	34.990	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	193	LEU	0	-0.013	0.017	36.446	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	194	ASN	0	-0.017	-0.022	35.653	0.015	0.015	0.000	0.000	0.000	0.000
201	A	195	LEU	0	0.022	0.003	35.995	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	196	LEU	0	-0.025	-0.007	35.135	0.010	0.010	0.000	0.000	0.000	0.000
203	A	197	LYS	1	0.968	0.991	33.326	-0.163	-0.163	0.000	0.000	0.000	0.000
204	A	198	ASP	-1	-0.911	-0.950	35.687	0.114	0.114	0.000	0.000	0.000	0.000

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