FMO DATABASE

FMODB ID: LN769

Calculation Name: 4M98-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4M98

Chain ID: A

ChEMBL ID:

UniProt ID: Q5FAE1

Base Structure: X-ray

Registration Date: 2023-09-22

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	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	205
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2014463.15926
FMO2-HF: Nuclear repulsion	1941786.572821
FMO2-HF: Total energy	-72676.586438
FMO2-MP2: Total energy	-72889.53747

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:199:ASN)

Summations of interaction energy for fragment #1(A:199: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.
-43.009	-31.743	20.303	-12.647	-18.919	-0.093

Interaction energy analysis for fragmet #1(A:199:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.048 / q_NPA : -0.035

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	201	LYS	1	0.841	0.932	2.379	-2.740	0.139	0.300	-1.429	-1.751	0.004
4	A	202	LEU	0	0.015	0.022	3.365	-3.464	-2.852	0.085	-0.330	-0.367	-0.002
5	A	203	ALA	0	-0.012	-0.005	5.916	1.225	1.225	0.000	0.000	0.000	0.000
6	A	204	VAL	0	-0.010	-0.010	8.691	-0.359	-0.359	0.000	0.000	0.000	0.000
7	A	205	ILE	0	0.018	0.001	11.042	0.341	0.341	0.000	0.000	0.000	0.000
8	A	206	GLY	0	0.020	0.011	13.784	0.043	0.043	0.000	0.000	0.000	0.000
9	A	207	ALA	0	-0.006	-0.014	16.775	-0.073	-0.073	0.000	0.000	0.000	0.000
10	A	208	GLY	0	0.025	0.013	18.680	0.100	0.100	0.000	0.000	0.000	0.000
11	A	209	GLY	0	-0.005	-0.017	20.622	-0.036	-0.036	0.000	0.000	0.000	0.000
12	A	210	HIS	0	0.011	-0.002	17.732	0.010	0.010	0.000	0.000	0.000	0.000
13	A	211	GLY	0	0.111	0.041	16.658	-0.069	-0.069	0.000	0.000	0.000	0.000
14	A	212	LYS	1	0.861	0.927	16.489	0.488	0.488	0.000	0.000	0.000	0.000
15	A	213	VAL	0	0.012	0.014	18.083	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	214	VAL	0	0.016	0.006	12.884	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	215	ALA	0	-0.002	0.006	13.117	-0.158	-0.158	0.000	0.000	0.000	0.000
18	A	216	GLU	-1	-0.889	-0.943	13.960	-0.677	-0.677	0.000	0.000	0.000	0.000
19	A	217	LEU	0	-0.064	-0.021	13.036	0.072	0.072	0.000	0.000	0.000	0.000
20	A	218	ALA	0	0.023	0.001	9.930	0.008	0.008	0.000	0.000	0.000	0.000
21	A	219	ALA	0	-0.019	-0.021	11.174	0.021	0.021	0.000	0.000	0.000	0.000
22	A	220	ALA	0	-0.044	-0.020	13.358	0.134	0.134	0.000	0.000	0.000	0.000
23	A	221	LEU	0	-0.042	-0.015	9.111	0.113	0.113	0.000	0.000	0.000	0.000
24	A	222	GLY	0	-0.026	0.004	11.895	0.151	0.151	0.000	0.000	0.000	0.000
25	A	223	THR	0	-0.017	-0.011	6.697	0.334	0.334	0.000	0.000	0.000	0.000
26	A	224	TYR	0	-0.083	-0.054	3.164	1.910	2.400	0.019	-0.125	-0.383	0.000
27	A	225	GLY	0	-0.050	-0.028	6.817	0.545	0.545	0.000	0.000	0.000	0.000
28	A	226	GLU	-1	-0.886	-0.958	7.400	0.094	0.094	0.000	0.000	0.000	0.000
29	A	227	ILE	0	0.030	0.024	7.493	-0.635	-0.635	0.000	0.000	0.000	0.000
30	A	228	VAL	0	-0.012	-0.003	9.132	0.387	0.387	0.000	0.000	0.000	0.000
31	A	229	PHE	0	-0.019	-0.008	11.381	-0.283	-0.283	0.000	0.000	0.000	0.000
32	A	230	LEU	0	-0.006	0.008	11.961	0.103	0.103	0.000	0.000	0.000	0.000
33	A	231	ASP	-1	-0.766	-0.893	14.953	-0.805	-0.805	0.000	0.000	0.000	0.000
34	A	232	ASP	-1	-0.743	-0.859	18.616	-0.716	-0.716	0.000	0.000	0.000	0.000
35	A	233	ARG	1	0.711	0.846	19.878	0.774	0.774	0.000	0.000	0.000	0.000
36	A	234	THR	0	-0.047	-0.008	20.988	0.061	0.061	0.000	0.000	0.000	0.000
37	A	235	GLN	0	0.037	0.012	21.409	-0.021	-0.021	0.000	0.000	0.000	0.000
38	A	236	GLY	0	0.021	0.022	21.374	0.012	0.012	0.000	0.000	0.000	0.000
39	A	237	SER	0	-0.034	-0.013	19.204	-0.035	-0.035	0.000	0.000	0.000	0.000
40	A	238	VAL	0	0.027	0.012	19.012	0.045	0.045	0.000	0.000	0.000	0.000
41	A	239	ASN	0	-0.041	-0.039	19.043	-0.019	-0.019	0.000	0.000	0.000	0.000
42	A	240	GLY	0	0.035	0.022	19.674	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	241	PHE	0	0.007	0.018	13.730	0.012	0.012	0.000	0.000	0.000	0.000
44	A	242	PRO	0	-0.001	0.001	13.692	0.040	0.040	0.000	0.000	0.000	0.000
45	A	243	VAL	0	-0.007	-0.013	14.741	-0.158	-0.158	0.000	0.000	0.000	0.000
46	A	244	ILE	0	-0.022	-0.010	10.882	0.111	0.111	0.000	0.000	0.000	0.000
47	A	245	GLY	0	0.032	0.013	15.198	0.104	0.104	0.000	0.000	0.000	0.000
48	A	246	THR	0	0.000	0.006	16.920	-0.095	-0.095	0.000	0.000	0.000	0.000
49	A	247	THR	0	-0.002	-0.052	15.571	-0.047	-0.047	0.000	0.000	0.000	0.000
50	A	248	LEU	0	0.023	0.028	15.723	-0.054	-0.054	0.000	0.000	0.000	0.000
51	A	249	LEU	0	-0.003	0.001	13.362	0.040	0.040	0.000	0.000	0.000	0.000
52	A	250	LEU	0	-0.042	-0.002	9.788	-0.028	-0.028	0.000	0.000	0.000	0.000
53	A	251	GLU	-1	-0.818	-0.908	11.360	-0.937	-0.937	0.000	0.000	0.000	0.000
54	A	252	ASN	0	-0.106	-0.056	13.979	0.183	0.183	0.000	0.000	0.000	0.000
55	A	253	SER	0	-0.066	-0.036	13.087	0.128	0.128	0.000	0.000	0.000	0.000
56	A	254	LEU	0	-0.034	-0.008	8.050	0.243	0.243	0.000	0.000	0.000	0.000
57	A	255	SER	0	0.062	0.031	7.049	-0.037	-0.037	0.000	0.000	0.000	0.000
58	A	256	PRO	0	0.061	0.024	3.922	0.295	0.443	0.000	-0.070	-0.076	0.000
59	A	257	GLU	-1	-0.886	-0.942	2.157	-8.138	-6.427	2.380	-1.888	-2.203	-0.024
60	A	258	GLN	0	-0.065	-0.027	2.891	4.123	5.915	1.841	-0.988	-2.644	0.005
61	A	259	PHE	0	-0.023	-0.026	2.540	-5.206	-2.837	1.563	-1.461	-2.471	-0.016
62	A	260	ASP	-1	-0.748	-0.843	1.824	-38.805	-38.882	13.359	-5.891	-7.391	-0.064
63	A	261	ILE	0	-0.024	-0.014	3.250	3.802	3.950	0.047	0.076	-0.271	0.000
64	A	262	THR	0	0.034	0.013	6.828	0.178	0.178	0.000	0.000	0.000	0.000
65	A	263	VAL	0	0.033	0.015	9.968	0.245	0.245	0.000	0.000	0.000	0.000
66	A	264	ALA	0	-0.033	0.007	13.318	0.149	0.149	0.000	0.000	0.000	0.000
67	A	265	VAL	0	0.012	-0.001	16.017	0.169	0.169	0.000	0.000	0.000	0.000
68	A	266	GLY	0	0.034	0.011	18.974	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	267	ASN	0	-0.030	-0.021	21.870	0.007	0.007	0.000	0.000	0.000	0.000
70	A	268	ASN	0	0.055	0.007	21.642	-0.106	-0.106	0.000	0.000	0.000	0.000
71	A	269	ARG	1	0.873	0.928	21.413	0.508	0.508	0.000	0.000	0.000	0.000
72	A	270	ILE	0	0.016	-0.008	19.814	-0.030	-0.030	0.000	0.000	0.000	0.000
73	A	271	ARG	1	0.778	0.893	16.340	0.973	0.973	0.000	0.000	0.000	0.000
74	A	272	ARG	1	0.825	0.915	16.746	0.581	0.581	0.000	0.000	0.000	0.000
75	A	273	GLN	0	-0.021	-0.022	17.597	-0.062	-0.062	0.000	0.000	0.000	0.000
76	A	274	ILE	0	0.019	0.003	13.725	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	275	THR	0	-0.019	-0.024	12.302	-0.215	-0.215	0.000	0.000	0.000	0.000
78	A	276	GLU	-1	-0.836	-0.908	12.837	-1.005	-1.005	0.000	0.000	0.000	0.000
79	A	277	ASN	0	-0.078	-0.043	14.114	-0.101	-0.101	0.000	0.000	0.000	0.000
80	A	278	ALA	0	0.049	0.013	9.388	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	279	ALA	0	0.008	-0.006	9.687	-0.224	-0.224	0.000	0.000	0.000	0.000
82	A	280	ALA	0	-0.044	-0.015	10.988	0.077	0.077	0.000	0.000	0.000	0.000
83	A	281	LEU	0	-0.049	-0.012	10.398	0.197	0.197	0.000	0.000	0.000	0.000
84	A	282	GLY	0	0.009	0.010	8.408	0.118	0.118	0.000	0.000	0.000	0.000
85	A	283	PHE	0	-0.064	-0.032	4.930	-0.655	-0.655	0.000	0.000	0.000	0.000
86	A	284	LYS	1	0.856	0.940	2.508	4.577	5.744	0.710	-0.541	-1.337	0.004
87	A	285	LEU	0	0.015	0.001	4.895	-1.036	-1.009	-0.001	0.000	-0.025	0.000
88	A	286	PRO	0	0.011	0.011	5.180	1.177	1.177	0.000	0.000	0.000	0.000
89	A	287	VAL	0	-0.013	0.002	7.942	0.365	0.365	0.000	0.000	0.000	0.000
90	A	288	LEU	0	-0.043	-0.013	8.240	0.040	0.040	0.000	0.000	0.000	0.000
91	A	289	ILE	0	0.023	-0.004	11.683	0.200	0.200	0.000	0.000	0.000	0.000
92	A	290	HIS	0	0.056	0.025	14.306	0.036	0.036	0.000	0.000	0.000	0.000
93	A	291	PRO	0	0.038	0.012	15.296	0.060	0.060	0.000	0.000	0.000	0.000
94	A	292	ASP	-1	-0.809	-0.886	17.561	-0.341	-0.341	0.000	0.000	0.000	0.000
95	A	293	ALA	0	-0.072	-0.014	18.783	0.032	0.032	0.000	0.000	0.000	0.000
96	A	294	THR	0	-0.026	-0.016	20.544	0.045	0.045	0.000	0.000	0.000	0.000
97	A	295	VAL	0	0.010	-0.002	18.116	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	296	SER	0	0.009	0.001	20.729	0.043	0.043	0.000	0.000	0.000	0.000
99	A	297	PRO	0	0.021	0.005	20.445	-0.039	-0.039	0.000	0.000	0.000	0.000
100	A	298	SER	0	-0.019	-0.013	21.322	0.007	0.007	0.000	0.000	0.000	0.000
101	A	299	ALA	0	-0.036	0.002	20.702	0.004	0.004	0.000	0.000	0.000	0.000
102	A	300	ILE	0	-0.010	-0.004	18.951	-0.017	-0.017	0.000	0.000	0.000	0.000
103	A	301	ILE	0	-0.014	-0.021	15.969	0.008	0.008	0.000	0.000	0.000	0.000
104	A	302	GLY	0	0.030	0.033	15.449	-0.069	-0.069	0.000	0.000	0.000	0.000
105	A	303	GLN	0	0.003	-0.003	10.387	-0.389	-0.389	0.000	0.000	0.000	0.000
106	A	304	GLY	0	0.033	0.006	10.711	0.237	0.237	0.000	0.000	0.000	0.000
107	A	305	SER	0	-0.068	-0.027	11.855	0.210	0.210	0.000	0.000	0.000	0.000
108	A	306	VAL	0	-0.035	-0.019	13.682	-0.178	-0.178	0.000	0.000	0.000	0.000
109	A	307	VAL	0	-0.004	0.000	15.751	0.164	0.164	0.000	0.000	0.000	0.000
110	A	308	MET	0	-0.003	0.001	17.411	-0.036	-0.036	0.000	0.000	0.000	0.000
111	A	309	ALA	0	0.061	0.025	19.605	0.049	0.049	0.000	0.000	0.000	0.000
112	A	310	LYS	1	0.816	0.862	21.407	0.398	0.398	0.000	0.000	0.000	0.000
113	A	311	ALA	0	-0.056	0.010	21.498	0.038	0.038	0.000	0.000	0.000	0.000
114	A	312	VAL	0	0.008	-0.007	22.980	0.008	0.008	0.000	0.000	0.000	0.000
115	A	313	VAL	0	-0.010	-0.001	21.000	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	314	GLN	0	0.040	0.023	23.693	0.008	0.008	0.000	0.000	0.000	0.000
117	A	315	ALA	0	-0.039	-0.035	25.508	-0.023	-0.023	0.000	0.000	0.000	0.000
118	A	316	GLY	0	0.087	0.048	25.743	0.006	0.006	0.000	0.000	0.000	0.000
119	A	317	SER	0	-0.006	0.018	24.466	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	318	VAL	0	-0.049	-0.022	22.209	-0.025	-0.025	0.000	0.000	0.000	0.000
121	A	319	LEU	0	-0.017	-0.011	19.711	0.018	0.018	0.000	0.000	0.000	0.000
122	A	320	LYS	1	0.929	0.977	19.309	0.510	0.510	0.000	0.000	0.000	0.000
123	A	321	ASP	-1	-0.803	-0.905	15.155	-1.340	-1.340	0.000	0.000	0.000	0.000
124	A	322	GLY	0	0.017	0.010	15.057	0.118	0.118	0.000	0.000	0.000	0.000
125	A	323	VAL	0	-0.013	0.005	16.166	0.106	0.106	0.000	0.000	0.000	0.000
126	A	324	ILE	0	-0.036	-0.007	17.644	-0.113	-0.113	0.000	0.000	0.000	0.000
127	A	325	VAL	0	0.033	0.018	19.864	0.103	0.103	0.000	0.000	0.000	0.000
128	A	326	ASN	0	-0.001	-0.017	21.047	-0.036	-0.036	0.000	0.000	0.000	0.000
129	A	327	THR	0	0.035	-0.012	22.999	0.025	0.025	0.000	0.000	0.000	0.000
130	A	328	ALA	0	0.002	0.000	24.406	0.038	0.038	0.000	0.000	0.000	0.000
131	A	329	ALA	0	-0.076	-0.007	25.069	0.043	0.043	0.000	0.000	0.000	0.000
132	A	330	THR	0	0.022	0.007	25.609	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	331	VAL	0	-0.007	0.001	24.563	0.009	0.009	0.000	0.000	0.000	0.000
134	A	332	ASP	-1	-0.826	-0.919	26.888	-0.303	-0.303	0.000	0.000	0.000	0.000
135	A	333	HIS	0	-0.062	-0.054	28.454	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	334	ASP	-1	-0.866	-0.930	28.665	-0.265	-0.265	0.000	0.000	0.000	0.000
137	A	335	CYS	0	-0.080	-0.015	27.424	0.014	0.014	0.000	0.000	0.000	0.000
138	A	336	LEU	0	-0.025	-0.012	25.047	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	337	LEU	0	-0.023	-0.012	23.579	0.017	0.017	0.000	0.000	0.000	0.000
140	A	338	ASP	-1	-0.824	-0.941	22.982	-0.563	-0.563	0.000	0.000	0.000	0.000
141	A	339	ALA	0	-0.008	-0.013	19.848	-0.036	-0.036	0.000	0.000	0.000	0.000
142	A	340	PHE	0	0.018	-0.004	15.954	0.071	0.071	0.000	0.000	0.000	0.000
143	A	341	VAL	0	0.019	0.033	20.540	0.042	0.042	0.000	0.000	0.000	0.000
144	A	342	HIS	0	-0.044	-0.012	21.796	-0.071	-0.071	0.000	0.000	0.000	0.000
145	A	343	ILE	0	0.018	0.011	23.757	0.063	0.063	0.000	0.000	0.000	0.000
146	A	344	SER	0	-0.038	-0.039	24.997	-0.044	-0.044	0.000	0.000	0.000	0.000
147	A	345	PRO	0	-0.005	-0.013	25.837	0.016	0.016	0.000	0.000	0.000	0.000
148	A	346	GLY	0	0.017	0.004	27.600	0.031	0.031	0.000	0.000	0.000	0.000
149	A	347	ALA	0	-0.052	-0.003	29.123	0.031	0.031	0.000	0.000	0.000	0.000
150	A	348	HIS	1	0.847	0.902	29.452	0.342	0.342	0.000	0.000	0.000	0.000
151	A	349	LEU	0	-0.002	0.001	28.185	0.017	0.017	0.000	0.000	0.000	0.000
152	A	350	SER	0	-0.001	-0.010	31.423	0.006	0.006	0.000	0.000	0.000	0.000
153	A	351	GLY	0	0.071	0.051	32.347	-0.017	-0.017	0.000	0.000	0.000	0.000
154	A	352	ASN	0	-0.046	-0.034	32.155	0.023	0.023	0.000	0.000	0.000	0.000
155	A	353	THR	0	-0.016	-0.006	31.264	0.015	0.015	0.000	0.000	0.000	0.000
156	A	354	ARG	1	0.883	0.931	29.798	0.267	0.267	0.000	0.000	0.000	0.000
157	A	355	ILE	0	-0.025	-0.016	27.318	0.018	0.018	0.000	0.000	0.000	0.000
158	A	356	GLY	0	0.062	0.033	27.216	-0.032	-0.032	0.000	0.000	0.000	0.000
159	A	357	GLU	-1	-0.848	-0.939	23.866	-0.581	-0.581	0.000	0.000	0.000	0.000
160	A	358	GLU	-1	-0.770	-0.863	23.217	-0.595	-0.595	0.000	0.000	0.000	0.000
161	A	359	SER	0	-0.010	0.030	25.056	0.014	0.014	0.000	0.000	0.000	0.000
162	A	360	ARG	1	0.917	0.960	26.281	0.420	0.420	0.000	0.000	0.000	0.000
163	A	361	ILE	0	0.042	0.020	27.880	0.043	0.043	0.000	0.000	0.000	0.000
164	A	362	GLY	0	0.009	0.021	29.062	-0.028	-0.028	0.000	0.000	0.000	0.000
165	A	363	THR	0	0.040	-0.016	30.536	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	364	GLY	0	0.002	0.012	31.439	0.025	0.025	0.000	0.000	0.000	0.000
167	A	365	ALA	0	-0.060	-0.001	32.727	0.021	0.021	0.000	0.000	0.000	0.000
168	A	366	CYS	0	-0.011	-0.012	33.491	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	367	SER	0	0.037	0.023	33.858	0.003	0.003	0.000	0.000	0.000	0.000
170	A	368	ARG	1	0.898	0.961	35.843	0.222	0.222	0.000	0.000	0.000	0.000
171	A	369	GLN	0	0.003	-0.008	36.358	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	370	GLN	0	-0.021	-0.014	36.158	0.017	0.017	0.000	0.000	0.000	0.000
173	A	371	THR	0	-0.048	-0.006	36.034	0.002	0.002	0.000	0.000	0.000	0.000
174	A	372	THR	0	-0.012	-0.011	33.603	-0.021	-0.021	0.000	0.000	0.000	0.000
175	A	373	VAL	0	-0.046	-0.026	31.798	0.016	0.016	0.000	0.000	0.000	0.000
176	A	374	GLY	0	0.055	0.034	31.768	-0.018	-0.018	0.000	0.000	0.000	0.000
177	A	375	SER	0	-0.046	-0.048	29.018	-0.023	-0.023	0.000	0.000	0.000	0.000
178	A	376	GLY	0	0.055	0.016	28.792	0.027	0.027	0.000	0.000	0.000	0.000
179	A	377	VAL	0	-0.036	0.000	30.158	0.023	0.023	0.000	0.000	0.000	0.000
180	A	378	THR	0	-0.066	-0.030	30.648	-0.040	-0.040	0.000	0.000	0.000	0.000
181	A	379	ALA	0	0.017	0.011	32.177	0.028	0.028	0.000	0.000	0.000	0.000
182	A	380	GLY	0	-0.016	-0.015	33.021	-0.020	-0.020	0.000	0.000	0.000	0.000
183	A	381	ALA	0	0.006	-0.021	34.066	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	382	GLY	0	-0.034	-0.011	34.953	0.018	0.018	0.000	0.000	0.000	0.000
185	A	383	ALA	0	-0.071	-0.016	35.873	0.017	0.017	0.000	0.000	0.000	0.000
186	A	384	VAL	0	0.020	0.011	36.844	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	385	ILE	0	0.021	0.006	34.128	0.014	0.014	0.000	0.000	0.000	0.000
188	A	386	VAL	0	0.033	0.011	38.270	0.000	0.000	0.000	0.000	0.000	0.000
189	A	387	CYS	0	-0.035	-0.018	40.250	0.015	0.015	0.000	0.000	0.000	0.000
190	A	388	ASP	-1	-0.769	-0.873	38.000	-0.264	-0.264	0.000	0.000	0.000	0.000
191	A	389	ILE	0	-0.063	-0.033	35.812	0.010	0.010	0.000	0.000	0.000	0.000
192	A	390	PRO	0	0.035	0.005	36.060	-0.015	-0.015	0.000	0.000	0.000	0.000
193	A	391	ASP	-1	-0.785	-0.876	33.083	-0.338	-0.338	0.000	0.000	0.000	0.000
194	A	392	GLY	0	-0.028	0.001	33.526	0.018	0.018	0.000	0.000	0.000	0.000
195	A	393	MET	0	-0.056	0.003	34.753	0.010	0.010	0.000	0.000	0.000	0.000
196	A	394	THR	0	0.033	0.006	35.290	-0.025	-0.025	0.000	0.000	0.000	0.000
197	A	395	VAL	0	-0.002	-0.006	36.470	0.019	0.019	0.000	0.000	0.000	0.000
198	A	396	ALA	0	0.025	-0.001	37.338	-0.019	-0.019	0.000	0.000	0.000	0.000
199	A	397	GLY	0	0.027	0.022	39.552	0.013	0.013	0.000	0.000	0.000	0.000
200	A	398	ASN	0	0.009	0.021	41.164	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	399	PRO	0	0.049	0.006	42.972	0.010	0.010	0.000	0.000	0.000	0.000
202	A	400	ALA	0	-0.053	-0.027	39.118	0.003	0.003	0.000	0.000	0.000	0.000
203	A	401	LYS	1	0.899	0.946	41.121	0.209	0.209	0.000	0.000	0.000	0.000
204	A	402	PRO	0	0.061	0.009	41.213	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	403	LEU	0	-0.041	-0.001	39.128	0.013	0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:199:ASN)