FMO DATABASE

FMODB ID: Z6Q4N

Calculation Name: 3NUM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NUM

Chain ID: A

ChEMBL ID:

UniProt ID: Q92743

Base Structure: X-ray

Registration Date: 2023-09-20

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	195
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2037019.346285
FMO2-HF: Nuclear repulsion	1964867.273052
FMO2-HF: Total energy	-72152.073233
FMO2-MP2: Total energy	-72369.353317

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:161:ASP)

Summations of interaction energy for fragment #1(A:161:ASP)

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.
-115.323	-118.119	25.617	-7.932	-14.89	0.121

Interaction energy analysis for fragmet #1(A:161:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.795 / q_NPA : -0.913

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	163	ASN	0	-0.050	-0.028	1.852	-34.212	-37.110	17.665	-7.322	-7.445	0.079
4	A	164	SER	0	0.005	0.019	1.901	-11.783	-13.105	7.631	-0.493	-5.816	0.028
5	A	165	LEU	0	0.040	-0.001	3.211	-10.968	-11.339	0.320	0.806	-0.756	0.012
6	A	166	ARG	1	0.945	0.977	6.334	-30.956	-30.956	0.000	0.000	0.000	0.000
7	A	167	HIS	0	-0.051	-0.045	3.552	-9.570	-7.775	0.001	-0.923	-0.873	0.002
8	A	168	LYS	1	0.938	0.983	6.676	-44.190	-44.190	0.000	0.000	0.000	0.000
9	A	169	TYR	0	0.010	-0.010	8.657	-1.925	-1.925	0.000	0.000	0.000	0.000
10	A	170	ASN	0	-0.060	-0.020	10.282	-3.158	-3.158	0.000	0.000	0.000	0.000
11	A	171	PHE	0	0.094	0.038	13.073	-0.576	-0.576	0.000	0.000	0.000	0.000
12	A	172	ILE	0	0.012	0.008	15.880	-0.832	-0.832	0.000	0.000	0.000	0.000
13	A	173	ALA	0	-0.025	-0.026	14.712	-0.879	-0.879	0.000	0.000	0.000	0.000
14	A	174	ASP	-1	-0.844	-0.926	14.086	21.177	21.177	0.000	0.000	0.000	0.000
15	A	175	VAL	0	-0.033	-0.005	16.780	-0.884	-0.884	0.000	0.000	0.000	0.000
16	A	176	VAL	0	-0.044	-0.011	19.114	-0.793	-0.793	0.000	0.000	0.000	0.000
17	A	177	GLU	-1	-0.985	-0.993	15.929	16.796	16.796	0.000	0.000	0.000	0.000
18	A	178	LYS	1	0.939	0.979	19.826	-13.822	-13.822	0.000	0.000	0.000	0.000
19	A	179	ILE	0	-0.004	-0.010	22.057	-0.638	-0.638	0.000	0.000	0.000	0.000
20	A	180	ALA	0	0.009	0.001	23.536	-0.530	-0.530	0.000	0.000	0.000	0.000
21	A	181	PRO	0	-0.060	-0.047	24.013	-0.477	-0.477	0.000	0.000	0.000	0.000
22	A	182	ALA	0	-0.002	0.012	27.167	-0.366	-0.366	0.000	0.000	0.000	0.000
23	A	183	VAL	0	-0.028	-0.002	28.010	-0.380	-0.380	0.000	0.000	0.000	0.000
24	A	184	VAL	0	-0.055	-0.028	30.551	0.046	0.046	0.000	0.000	0.000	0.000
25	A	185	HIS	0	0.037	0.014	33.260	-0.022	-0.022	0.000	0.000	0.000	0.000
26	A	186	ILE	0	-0.025	-0.021	35.214	-0.190	-0.190	0.000	0.000	0.000	0.000
27	A	187	GLU	-1	-0.915	-0.968	38.916	7.556	7.556	0.000	0.000	0.000	0.000
28	A	188	LEU	0	-0.001	0.009	41.713	-0.167	-0.167	0.000	0.000	0.000	0.000
29	A	189	PHE	0	0.046	0.025	43.920	-0.069	-0.069	0.000	0.000	0.000	0.000
30	A	190	ARG	1	0.930	0.955	48.063	-5.998	-5.998	0.000	0.000	0.000	0.000
31	A	191	LYS	1	1.003	0.998	51.717	-5.573	-5.573	0.000	0.000	0.000	0.000
32	A	192	LEU	0	-0.025	-0.008	53.746	-0.041	-0.041	0.000	0.000	0.000	0.000
33	A	193	PRO	0	0.005	-0.012	56.373	-0.050	-0.050	0.000	0.000	0.000	0.000
34	A	194	PHE	0	0.063	0.042	59.778	-0.048	-0.048	0.000	0.000	0.000	0.000
35	A	195	SER	0	-0.070	-0.024	57.861	-0.034	-0.034	0.000	0.000	0.000	0.000
36	A	196	LYS	1	0.987	0.993	57.379	-5.269	-5.269	0.000	0.000	0.000	0.000
37	A	197	ARG	1	0.948	0.966	53.744	-5.515	-5.515	0.000	0.000	0.000	0.000
38	A	198	GLU	-1	-0.876	-0.955	50.461	5.986	5.986	0.000	0.000	0.000	0.000
39	A	199	VAL	0	-0.037	-0.030	48.978	0.020	0.020	0.000	0.000	0.000	0.000
40	A	200	PRO	0	0.026	0.033	44.446	-0.097	-0.097	0.000	0.000	0.000	0.000
41	A	201	VAL	0	-0.089	-0.060	46.433	-0.066	-0.066	0.000	0.000	0.000	0.000
42	A	202	ALA	0	0.027	0.003	44.105	0.041	0.041	0.000	0.000	0.000	0.000
43	A	203	SER	0	0.009	0.020	38.820	0.076	0.076	0.000	0.000	0.000	0.000
44	A	204	GLY	0	0.030	0.007	37.568	-0.050	-0.050	0.000	0.000	0.000	0.000
45	A	205	SER	0	0.021	0.027	33.270	0.176	0.176	0.000	0.000	0.000	0.000
46	A	206	GLY	0	0.026	0.009	34.738	-0.262	-0.262	0.000	0.000	0.000	0.000
47	A	207	PHE	0	0.024	0.008	32.487	0.317	0.317	0.000	0.000	0.000	0.000
48	A	208	ILE	0	-0.028	0.015	32.452	-0.335	-0.335	0.000	0.000	0.000	0.000
49	A	209	VAL	0	0.008	-0.008	34.108	0.249	0.249	0.000	0.000	0.000	0.000
50	A	210	SER	0	-0.009	-0.059	36.470	-0.092	-0.092	0.000	0.000	0.000	0.000
51	A	211	GLU	-1	-0.802	-0.886	35.217	8.590	8.590	0.000	0.000	0.000	0.000
52	A	212	ASP	-1	-0.823	-0.886	36.971	7.589	7.589	0.000	0.000	0.000	0.000
53	A	213	GLY	0	0.000	0.005	38.199	-0.115	-0.115	0.000	0.000	0.000	0.000
54	A	214	LEU	0	-0.028	-0.010	39.264	-0.190	-0.190	0.000	0.000	0.000	0.000
55	A	215	ILE	0	-0.011	-0.022	36.900	0.259	0.259	0.000	0.000	0.000	0.000
56	A	216	VAL	0	0.022	0.021	37.826	-0.267	-0.267	0.000	0.000	0.000	0.000
57	A	217	THR	0	0.009	0.004	37.653	0.204	0.204	0.000	0.000	0.000	0.000
58	A	218	ASN	0	0.020	0.027	39.318	-0.263	-0.263	0.000	0.000	0.000	0.000
59	A	219	ALA	0	0.009	0.006	41.689	-0.036	-0.036	0.000	0.000	0.000	0.000
60	A	220	HIS	0	-0.088	-0.048	43.025	-0.234	-0.234	0.000	0.000	0.000	0.000
61	A	221	VAL	0	-0.070	-0.016	39.105	-0.044	-0.044	0.000	0.000	0.000	0.000
62	A	222	VAL	0	-0.014	-0.023	42.477	-0.115	-0.115	0.000	0.000	0.000	0.000
63	A	223	THR	0	0.041	0.010	45.130	-0.078	-0.078	0.000	0.000	0.000	0.000
64	A	224	ASN	0	0.010	-0.019	48.828	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	225	LYS	1	0.872	0.960	51.494	-6.107	-6.107	0.000	0.000	0.000	0.000
66	A	226	HIS	0	-0.035	-0.005	49.167	-0.093	-0.093	0.000	0.000	0.000	0.000
67	A	227	ARG	1	0.867	0.959	47.901	-6.375	-6.375	0.000	0.000	0.000	0.000
68	A	228	VAL	0	0.033	0.015	42.867	0.063	0.063	0.000	0.000	0.000	0.000
69	A	229	LYS	1	0.900	0.969	42.462	-6.908	-6.908	0.000	0.000	0.000	0.000
70	A	230	VAL	0	0.037	0.016	37.287	0.101	0.101	0.000	0.000	0.000	0.000
71	A	231	GLU	-1	-0.835	-0.912	34.454	8.511	8.511	0.000	0.000	0.000	0.000
72	A	232	LEU	0	-0.014	-0.008	32.582	0.195	0.195	0.000	0.000	0.000	0.000
73	A	233	LYS	1	1.040	1.026	22.838	-12.335	-12.335	0.000	0.000	0.000	0.000
74	A	234	ASN	0	-0.033	-0.036	29.231	0.062	0.062	0.000	0.000	0.000	0.000
75	A	235	GLY	0	0.061	0.037	30.205	0.025	0.025	0.000	0.000	0.000	0.000
76	A	236	ALA	0	-0.072	-0.019	33.213	-0.251	-0.251	0.000	0.000	0.000	0.000
77	A	237	THR	0	-0.001	-0.004	36.343	0.006	0.006	0.000	0.000	0.000	0.000
78	A	238	TYR	0	-0.025	-0.046	36.868	-0.033	-0.033	0.000	0.000	0.000	0.000
79	A	239	GLU	-1	-0.857	-0.925	41.457	6.606	6.606	0.000	0.000	0.000	0.000
80	A	240	ALA	0	-0.027	-0.005	42.406	0.044	0.044	0.000	0.000	0.000	0.000
81	A	241	LYS	1	0.808	0.882	44.363	-6.773	-6.773	0.000	0.000	0.000	0.000
82	A	242	ILE	0	0.038	0.012	46.137	0.153	0.153	0.000	0.000	0.000	0.000
83	A	243	LYS	1	0.859	0.931	46.361	-6.617	-6.617	0.000	0.000	0.000	0.000
84	A	244	ASP	-1	-0.818	-0.915	47.707	6.351	6.351	0.000	0.000	0.000	0.000
85	A	245	VAL	0	-0.049	-0.020	47.191	0.179	0.179	0.000	0.000	0.000	0.000
86	A	246	ASP	-1	-0.774	-0.853	47.841	6.337	6.337	0.000	0.000	0.000	0.000
87	A	247	GLU	-1	-0.864	-0.958	48.046	6.350	6.350	0.000	0.000	0.000	0.000
88	A	248	LYS	1	0.802	0.886	49.074	-6.224	-6.224	0.000	0.000	0.000	0.000
89	A	249	ALA	0	-0.065	-0.023	46.239	0.067	0.067	0.000	0.000	0.000	0.000
90	A	250	ASP	-1	-0.809	-0.911	43.512	7.505	7.505	0.000	0.000	0.000	0.000
91	A	251	ILE	0	-0.039	-0.017	41.844	0.256	0.256	0.000	0.000	0.000	0.000
92	A	252	ALA	0	0.003	0.003	42.944	-0.221	-0.221	0.000	0.000	0.000	0.000
93	A	253	LEU	0	-0.003	-0.001	42.163	0.220	0.220	0.000	0.000	0.000	0.000
94	A	254	ILE	0	-0.014	-0.013	40.736	-0.230	-0.230	0.000	0.000	0.000	0.000
95	A	255	LYS	1	0.900	0.949	42.256	-6.944	-6.944	0.000	0.000	0.000	0.000
96	A	256	ILE	0	-0.026	-0.011	37.954	-0.146	-0.146	0.000	0.000	0.000	0.000
97	A	257	ASP	-1	-0.841	-0.895	41.790	6.852	6.852	0.000	0.000	0.000	0.000
98	A	258	HIS	1	0.888	0.948	35.162	-8.455	-8.455	0.000	0.000	0.000	0.000
99	A	259	GLN	0	0.063	0.035	39.047	0.008	0.008	0.000	0.000	0.000	0.000
100	A	260	GLY	0	-0.010	-0.011	37.195	0.199	0.199	0.000	0.000	0.000	0.000
101	A	261	LYS	1	0.845	0.916	34.729	-8.149	-8.149	0.000	0.000	0.000	0.000
102	A	262	LEU	0	-0.029	-0.003	33.463	0.209	0.209	0.000	0.000	0.000	0.000
103	A	263	PRO	0	0.006	0.001	28.888	0.013	0.013	0.000	0.000	0.000	0.000
104	A	264	VAL	0	-0.014	-0.005	30.816	-0.189	-0.189	0.000	0.000	0.000	0.000
105	A	265	LEU	0	-0.014	0.005	28.095	0.352	0.352	0.000	0.000	0.000	0.000
106	A	266	LEU	0	-0.004	0.001	30.158	-0.368	-0.368	0.000	0.000	0.000	0.000
107	A	267	LEU	0	-0.007	-0.011	32.099	0.154	0.154	0.000	0.000	0.000	0.000
108	A	268	GLY	0	0.079	0.054	32.641	0.006	0.006	0.000	0.000	0.000	0.000
109	A	269	ARG	1	0.748	0.862	33.482	-8.761	-8.761	0.000	0.000	0.000	0.000
110	A	270	SER	0	0.083	0.030	35.037	0.130	0.130	0.000	0.000	0.000	0.000
111	A	271	SER	0	-0.096	-0.057	36.116	-0.117	-0.117	0.000	0.000	0.000	0.000
112	A	272	GLU	-1	-0.802	-0.872	33.484	8.859	8.859	0.000	0.000	0.000	0.000
113	A	273	LEU	0	-0.048	0.000	30.787	0.259	0.259	0.000	0.000	0.000	0.000
114	A	274	ARG	1	0.951	0.970	26.251	-11.923	-11.923	0.000	0.000	0.000	0.000
115	A	275	PRO	0	-0.012	-0.010	30.584	0.256	0.256	0.000	0.000	0.000	0.000
116	A	276	GLY	0	-0.023	-0.016	28.446	0.154	0.154	0.000	0.000	0.000	0.000
117	A	277	GLU	-1	-0.893	-0.954	26.389	12.015	12.015	0.000	0.000	0.000	0.000
118	A	278	PHE	0	-0.010	-0.009	20.534	-0.093	-0.093	0.000	0.000	0.000	0.000
119	A	279	VAL	0	0.016	0.003	24.831	-0.120	-0.120	0.000	0.000	0.000	0.000
120	A	280	VAL	0	-0.040	-0.016	22.612	0.254	0.254	0.000	0.000	0.000	0.000
121	A	281	ALA	0	0.012	0.001	25.634	-0.383	-0.383	0.000	0.000	0.000	0.000
122	A	282	ILE	0	-0.009	0.000	24.870	0.187	0.187	0.000	0.000	0.000	0.000
123	A	283	GLY	0	0.026	0.007	28.312	-0.365	-0.365	0.000	0.000	0.000	0.000
124	A	284	SER	0	-0.027	-0.031	29.173	0.271	0.271	0.000	0.000	0.000	0.000
125	A	285	PRO	0	-0.100	-0.018	29.752	-0.121	-0.121	0.000	0.000	0.000	0.000
126	A	286	PHE	0	0.077	0.050	31.325	0.192	0.192	0.000	0.000	0.000	0.000
127	A	287	SER	0	-0.061	-0.047	31.340	0.166	0.166	0.000	0.000	0.000	0.000
128	A	288	LEU	0	-0.033	-0.013	24.710	0.278	0.278	0.000	0.000	0.000	0.000
129	A	289	GLN	0	-0.077	-0.024	26.095	0.556	0.556	0.000	0.000	0.000	0.000
130	A	290	ASN	0	0.037	0.004	25.455	0.174	0.174	0.000	0.000	0.000	0.000
131	A	291	THR	0	-0.050	-0.024	26.512	0.060	0.060	0.000	0.000	0.000	0.000
132	A	292	VAL	0	0.018	0.005	22.299	-0.233	-0.233	0.000	0.000	0.000	0.000
133	A	293	THR	0	-0.013	-0.009	24.804	0.325	0.325	0.000	0.000	0.000	0.000
134	A	294	THR	0	0.008	-0.024	21.669	0.136	0.136	0.000	0.000	0.000	0.000
135	A	295	GLY	0	0.023	0.010	24.813	-0.129	-0.129	0.000	0.000	0.000	0.000
136	A	296	ILE	0	0.019	0.018	25.547	0.360	0.360	0.000	0.000	0.000	0.000
137	A	297	VAL	0	0.001	0.019	27.829	-0.442	-0.442	0.000	0.000	0.000	0.000
138	A	298	SER	0	0.034	-0.005	31.149	0.095	0.095	0.000	0.000	0.000	0.000
139	A	299	THR	0	-0.088	-0.052	33.374	-0.330	-0.330	0.000	0.000	0.000	0.000
140	A	300	THR	0	0.032	0.037	36.263	0.014	0.014	0.000	0.000	0.000	0.000
141	A	315	ASP	-1	-0.951	-0.973	43.076	7.481	7.481	0.000	0.000	0.000	0.000
142	A	316	TYR	0	-0.050	-0.056	39.943	-0.082	-0.082	0.000	0.000	0.000	0.000
143	A	317	ILE	0	0.006	0.027	34.005	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	318	GLN	0	0.021	-0.010	36.135	-0.076	-0.076	0.000	0.000	0.000	0.000
145	A	319	THR	0	-0.029	-0.022	30.193	0.267	0.267	0.000	0.000	0.000	0.000
146	A	320	ASP	-1	-0.844	-0.913	27.831	11.032	11.032	0.000	0.000	0.000	0.000
147	A	321	ALA	0	-0.047	0.005	28.170	0.125	0.125	0.000	0.000	0.000	0.000
148	A	322	ILE	0	0.032	0.025	28.795	-0.410	-0.410	0.000	0.000	0.000	0.000
149	A	323	ILE	0	-0.015	0.013	30.478	0.233	0.233	0.000	0.000	0.000	0.000
150	A	324	ASN	0	0.019	0.000	31.440	-0.264	-0.264	0.000	0.000	0.000	0.000
151	A	325	TYR	0	0.020	-0.010	33.950	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	326	GLY	0	-0.007	0.011	31.957	-0.073	-0.073	0.000	0.000	0.000	0.000
153	A	327	ASN	0	0.034	-0.008	29.339	-0.201	-0.201	0.000	0.000	0.000	0.000
154	A	328	ALA	0	0.037	0.032	32.411	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	329	GLY	0	-0.030	-0.018	35.824	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	330	GLY	0	0.009	0.001	32.748	-0.038	-0.038	0.000	0.000	0.000	0.000
157	A	331	PRO	0	-0.034	0.004	29.784	-0.181	-0.181	0.000	0.000	0.000	0.000
158	A	332	LEU	0	0.041	0.011	29.116	0.274	0.274	0.000	0.000	0.000	0.000
159	A	333	VAL	0	-0.013	-0.017	25.811	-0.261	-0.261	0.000	0.000	0.000	0.000
160	A	334	ASN	0	0.084	0.068	26.881	0.542	0.542	0.000	0.000	0.000	0.000
161	A	335	LEU	0	0.003	-0.029	20.480	0.228	0.228	0.000	0.000	0.000	0.000
162	A	336	ASP	-1	-0.889	-0.924	22.579	13.658	13.658	0.000	0.000	0.000	0.000
163	A	337	GLY	0	-0.110	-0.056	24.852	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	338	GLU	-1	-0.954	-0.966	25.891	10.341	10.341	0.000	0.000	0.000	0.000
165	A	339	VAL	0	-0.008	-0.016	29.553	0.096	0.096	0.000	0.000	0.000	0.000
166	A	340	ILE	0	-0.031	-0.028	30.793	-0.278	-0.278	0.000	0.000	0.000	0.000
167	A	341	GLY	0	0.023	-0.004	33.257	-0.272	-0.272	0.000	0.000	0.000	0.000
168	A	342	ILE	0	-0.048	-0.001	34.163	0.208	0.208	0.000	0.000	0.000	0.000
169	A	343	ASN	0	-0.021	-0.032	31.329	-0.114	-0.114	0.000	0.000	0.000	0.000
170	A	344	THR	0	0.030	0.010	35.332	-0.300	-0.300	0.000	0.000	0.000	0.000
171	A	345	LEU	0	0.030	0.007	37.224	0.168	0.168	0.000	0.000	0.000	0.000
172	A	346	LYS	1	0.887	0.966	39.260	-7.432	-7.432	0.000	0.000	0.000	0.000
173	A	347	VAL	0	0.049	0.018	37.158	0.198	0.198	0.000	0.000	0.000	0.000
174	A	348	THR	0	-0.085	-0.059	39.240	-0.327	-0.327	0.000	0.000	0.000	0.000
175	A	349	ALA	0	-0.014	0.007	39.443	0.125	0.125	0.000	0.000	0.000	0.000
176	A	350	GLY	0	0.005	0.005	36.025	0.129	0.129	0.000	0.000	0.000	0.000
177	A	351	ILE	0	0.003	0.015	34.644	0.274	0.274	0.000	0.000	0.000	0.000
178	A	352	SER	0	0.013	-0.010	33.241	-0.422	-0.422	0.000	0.000	0.000	0.000
179	A	353	PHE	0	-0.026	-0.019	35.987	0.002	0.002	0.000	0.000	0.000	0.000
180	A	354	ALA	0	0.031	0.015	35.214	0.008	0.008	0.000	0.000	0.000	0.000
181	A	355	ILE	0	-0.010	0.004	37.291	-0.083	-0.083	0.000	0.000	0.000	0.000
182	A	356	PRO	0	0.050	0.022	37.613	0.226	0.226	0.000	0.000	0.000	0.000
183	A	357	SER	0	0.033	0.002	35.755	-0.220	-0.220	0.000	0.000	0.000	0.000
184	A	358	ASP	-1	-0.837	-0.924	37.815	8.181	8.181	0.000	0.000	0.000	0.000
185	A	359	LYS	1	0.903	0.950	40.713	-7.442	-7.442	0.000	0.000	0.000	0.000
186	A	360	ILE	0	0.031	0.032	37.507	-0.169	-0.169	0.000	0.000	0.000	0.000
187	A	361	LYS	1	0.964	0.976	38.019	-8.548	-8.548	0.000	0.000	0.000	0.000
188	A	362	LYS	1	0.937	0.977	42.067	-6.788	-6.788	0.000	0.000	0.000	0.000
189	A	363	PHE	0	0.011	0.003	43.678	-0.089	-0.089	0.000	0.000	0.000	0.000
190	A	364	LEU	0	0.002	-0.009	40.140	-0.104	-0.104	0.000	0.000	0.000	0.000
191	A	365	THR	0	-0.117	-0.064	44.707	-0.089	-0.089	0.000	0.000	0.000	0.000
192	A	366	GLU	-1	-0.946	-0.987	46.946	6.389	6.389	0.000	0.000	0.000	0.000
193	A	367	SER	0	-0.012	0.024	47.363	-0.090	-0.090	0.000	0.000	0.000	0.000
194	A	368	HIS	0	-0.096	-0.051	46.235	0.013	0.013	0.000	0.000	0.000	0.000
195	A	369	ASP	-1	-0.983	-0.975	49.246	5.838	5.838	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:161:ASP)