FMO DATABASE

FMODB ID: R9J78

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2038296.224796
FMO2-HF: Nuclear repulsion	1966142.70078
FMO2-HF: Total energy	-72153.524015
FMO2-MP2: Total energy	-72370.739849

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.
-122.862	-122.699	20.495	-6.867	-13.791	0.116

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 : -0.808 / q_NPA : -0.925

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	-0.008	-0.001	1.847	-36.193	-37.178	14.907	-6.909	-7.013	0.073
4	A	164	SER	0	-0.010	0.001	2.115	-14.114	-13.786	5.303	-0.022	-5.609	0.031
5	A	165	LEU	0	0.028	-0.006	3.248	-11.199	-11.292	0.285	0.509	-0.701	0.011
6	A	166	ARG	1	0.954	0.978	6.546	-31.047	-31.047	0.000	0.000	0.000	0.000
7	A	167	HIS	0	-0.026	-0.026	3.623	-9.061	-8.148	0.000	-0.445	-0.468	0.001
8	A	168	LYS	1	0.900	0.971	6.568	-46.640	-46.640	0.000	0.000	0.000	0.000
9	A	169	TYR	0	0.021	-0.010	8.715	-1.604	-1.604	0.000	0.000	0.000	0.000
10	A	170	ASN	0	-0.076	-0.031	10.483	-3.355	-3.355	0.000	0.000	0.000	0.000
11	A	171	PHE	0	0.092	0.044	13.290	-0.674	-0.674	0.000	0.000	0.000	0.000
12	A	172	ILE	0	-0.012	-0.003	16.096	-0.916	-0.916	0.000	0.000	0.000	0.000
13	A	173	ALA	0	-0.016	-0.015	14.723	-0.890	-0.890	0.000	0.000	0.000	0.000
14	A	174	ASP	-1	-0.828	-0.918	14.023	21.347	21.347	0.000	0.000	0.000	0.000
15	A	175	VAL	0	-0.041	-0.008	16.804	-0.924	-0.924	0.000	0.000	0.000	0.000
16	A	176	VAL	0	-0.033	-0.021	19.386	-0.805	-0.805	0.000	0.000	0.000	0.000
17	A	177	GLU	-1	-0.971	-0.986	15.964	16.648	16.648	0.000	0.000	0.000	0.000
18	A	178	LYS	1	0.865	0.938	19.851	-13.838	-13.838	0.000	0.000	0.000	0.000
19	A	179	ILE	0	-0.012	-0.012	22.084	-0.651	-0.651	0.000	0.000	0.000	0.000
20	A	180	ALA	0	0.016	0.003	23.628	-0.531	-0.531	0.000	0.000	0.000	0.000
21	A	181	PRO	0	-0.044	-0.036	24.063	-0.482	-0.482	0.000	0.000	0.000	0.000
22	A	182	ALA	0	-0.009	0.011	27.193	-0.372	-0.372	0.000	0.000	0.000	0.000
23	A	183	VAL	0	-0.038	-0.008	28.688	-0.384	-0.384	0.000	0.000	0.000	0.000
24	A	184	VAL	0	-0.048	-0.027	30.574	0.043	0.043	0.000	0.000	0.000	0.000
25	A	185	HIS	0	0.019	0.011	33.282	0.015	0.015	0.000	0.000	0.000	0.000
26	A	186	ILE	0	-0.034	-0.028	35.234	-0.194	-0.194	0.000	0.000	0.000	0.000
27	A	187	GLU	-1	-0.857	-0.924	38.936	7.634	7.634	0.000	0.000	0.000	0.000
28	A	188	LEU	0	-0.005	0.010	41.732	-0.169	-0.169	0.000	0.000	0.000	0.000
29	A	189	PHE	0	0.029	0.011	43.567	-0.083	-0.083	0.000	0.000	0.000	0.000
30	A	190	ARG	1	0.956	0.974	48.082	-5.981	-5.981	0.000	0.000	0.000	0.000
31	A	191	LYS	1	0.950	0.981	51.735	-5.687	-5.687	0.000	0.000	0.000	0.000
32	A	192	LEU	0	-0.011	-0.005	53.889	-0.045	-0.045	0.000	0.000	0.000	0.000
33	A	193	PRO	0	0.005	-0.012	56.389	-0.044	-0.044	0.000	0.000	0.000	0.000
34	A	194	PHE	0	0.057	0.041	59.794	-0.046	-0.046	0.000	0.000	0.000	0.000
35	A	195	SER	0	-0.068	-0.025	58.141	-0.039	-0.039	0.000	0.000	0.000	0.000
36	A	196	LYS	1	1.001	0.998	57.552	-5.282	-5.282	0.000	0.000	0.000	0.000
37	A	197	ARG	1	0.941	0.966	53.598	-5.538	-5.538	0.000	0.000	0.000	0.000
38	A	198	GLU	-1	-0.822	-0.919	50.531	5.989	5.989	0.000	0.000	0.000	0.000
39	A	199	VAL	0	-0.030	-0.024	48.997	0.017	0.017	0.000	0.000	0.000	0.000
40	A	200	PRO	0	0.029	0.027	44.403	-0.092	-0.092	0.000	0.000	0.000	0.000
41	A	201	VAL	0	-0.090	-0.053	46.449	-0.065	-0.065	0.000	0.000	0.000	0.000
42	A	202	ALA	0	0.031	0.000	44.053	0.040	0.040	0.000	0.000	0.000	0.000
43	A	203	SER	0	0.003	-0.002	39.250	0.072	0.072	0.000	0.000	0.000	0.000
44	A	204	GLY	0	0.021	0.008	37.589	-0.045	-0.045	0.000	0.000	0.000	0.000
45	A	205	SER	0	0.020	0.033	33.329	0.193	0.193	0.000	0.000	0.000	0.000
46	A	206	GLY	0	0.034	0.018	34.775	-0.269	-0.269	0.000	0.000	0.000	0.000
47	A	207	PHE	0	0.015	0.006	32.516	0.329	0.329	0.000	0.000	0.000	0.000
48	A	208	ILE	0	-0.010	0.016	32.696	-0.340	-0.340	0.000	0.000	0.000	0.000
49	A	209	VAL	0	0.003	-0.010	34.134	0.248	0.248	0.000	0.000	0.000	0.000
50	A	210	SER	0	0.019	-0.033	36.497	-0.096	-0.096	0.000	0.000	0.000	0.000
51	A	211	GLU	-1	-0.775	-0.864	35.244	8.515	8.515	0.000	0.000	0.000	0.000
52	A	212	ASP	-1	-0.798	-0.871	37.000	7.575	7.575	0.000	0.000	0.000	0.000
53	A	213	GLY	0	-0.001	0.005	38.223	-0.120	-0.120	0.000	0.000	0.000	0.000
54	A	214	LEU	0	-0.019	-0.003	39.291	-0.187	-0.187	0.000	0.000	0.000	0.000
55	A	215	ILE	0	-0.019	-0.021	36.903	0.268	0.268	0.000	0.000	0.000	0.000
56	A	216	VAL	0	0.013	0.013	37.851	-0.268	-0.268	0.000	0.000	0.000	0.000
57	A	217	THR	0	-0.002	-0.022	37.676	0.204	0.204	0.000	0.000	0.000	0.000
58	A	218	ASN	0	0.028	0.023	39.498	-0.241	-0.241	0.000	0.000	0.000	0.000
59	A	219	ALA	0	-0.013	0.001	41.709	-0.046	-0.046	0.000	0.000	0.000	0.000
60	A	220	HIS	0	-0.086	-0.052	43.027	-0.244	-0.244	0.000	0.000	0.000	0.000
61	A	221	VAL	0	-0.057	-0.005	39.063	-0.051	-0.051	0.000	0.000	0.000	0.000
62	A	222	VAL	0	-0.011	-0.016	42.496	-0.115	-0.115	0.000	0.000	0.000	0.000
63	A	223	THR	0	0.005	-0.009	45.151	-0.068	-0.068	0.000	0.000	0.000	0.000
64	A	224	ASN	0	0.001	-0.015	48.848	0.019	0.019	0.000	0.000	0.000	0.000
65	A	225	LYS	1	0.794	0.902	51.516	-6.145	-6.145	0.000	0.000	0.000	0.000
66	A	226	HIS	0	-0.029	-0.005	49.139	-0.072	-0.072	0.000	0.000	0.000	0.000
67	A	227	ARG	1	0.776	0.865	48.065	-6.360	-6.360	0.000	0.000	0.000	0.000
68	A	228	VAL	0	0.040	0.018	42.967	0.065	0.065	0.000	0.000	0.000	0.000
69	A	229	LYS	1	0.883	0.965	42.359	-6.956	-6.956	0.000	0.000	0.000	0.000
70	A	230	VAL	0	0.036	0.013	37.262	0.095	0.095	0.000	0.000	0.000	0.000
71	A	231	GLU	-1	-0.841	-0.923	34.242	8.582	8.582	0.000	0.000	0.000	0.000
72	A	232	LEU	0	-0.010	-0.001	32.645	0.192	0.192	0.000	0.000	0.000	0.000
73	A	233	LYS	1	1.018	1.020	22.751	-12.426	-12.426	0.000	0.000	0.000	0.000
74	A	234	ASN	0	-0.027	-0.037	29.254	0.049	0.049	0.000	0.000	0.000	0.000
75	A	235	GLY	0	0.056	0.036	30.227	0.023	0.023	0.000	0.000	0.000	0.000
76	A	236	ALA	0	-0.075	-0.017	33.234	-0.254	-0.254	0.000	0.000	0.000	0.000
77	A	237	THR	0	-0.003	-0.011	36.365	0.002	0.002	0.000	0.000	0.000	0.000
78	A	238	TYR	0	-0.026	-0.045	36.815	-0.029	-0.029	0.000	0.000	0.000	0.000
79	A	239	GLU	-1	-0.818	-0.873	41.480	6.601	6.601	0.000	0.000	0.000	0.000
80	A	240	ALA	0	-0.022	-0.005	42.415	0.041	0.041	0.000	0.000	0.000	0.000
81	A	241	LYS	1	0.795	0.872	44.387	-6.803	-6.803	0.000	0.000	0.000	0.000
82	A	242	ILE	0	0.033	0.013	46.162	0.149	0.149	0.000	0.000	0.000	0.000
83	A	243	LYS	1	0.869	0.936	46.534	-6.552	-6.552	0.000	0.000	0.000	0.000
84	A	244	ASP	-1	-0.771	-0.868	47.743	6.366	6.366	0.000	0.000	0.000	0.000
85	A	245	VAL	0	-0.039	-0.023	47.215	0.176	0.176	0.000	0.000	0.000	0.000
86	A	246	ASP	-1	-0.767	-0.849	47.884	6.345	6.345	0.000	0.000	0.000	0.000
87	A	247	GLU	-1	-0.798	-0.922	48.067	6.276	6.276	0.000	0.000	0.000	0.000
88	A	248	LYS	1	0.811	0.892	49.239	-6.249	-6.249	0.000	0.000	0.000	0.000
89	A	249	ALA	0	-0.042	-0.011	46.395	0.064	0.064	0.000	0.000	0.000	0.000
90	A	250	ASP	-1	-0.813	-0.913	43.709	7.580	7.580	0.000	0.000	0.000	0.000
91	A	251	ILE	0	-0.024	-0.013	41.636	0.249	0.249	0.000	0.000	0.000	0.000
92	A	252	ALA	0	0.009	0.006	42.965	-0.225	-0.225	0.000	0.000	0.000	0.000
93	A	253	LEU	0	-0.007	0.000	42.129	0.227	0.227	0.000	0.000	0.000	0.000
94	A	254	ILE	0	-0.011	-0.017	40.719	-0.229	-0.229	0.000	0.000	0.000	0.000
95	A	255	LYS	1	0.872	0.921	42.282	-6.997	-6.997	0.000	0.000	0.000	0.000
96	A	256	ILE	0	-0.028	-0.003	37.630	-0.151	-0.151	0.000	0.000	0.000	0.000
97	A	257	ASP	-1	-0.813	-0.887	41.817	6.841	6.841	0.000	0.000	0.000	0.000
98	A	258	HIS	1	0.879	0.939	35.316	-8.463	-8.463	0.000	0.000	0.000	0.000
99	A	259	GLN	0	0.064	0.040	39.081	0.065	0.065	0.000	0.000	0.000	0.000
100	A	260	GLY	0	0.009	0.000	37.224	0.195	0.195	0.000	0.000	0.000	0.000
101	A	261	LYS	1	0.795	0.886	34.790	-8.333	-8.333	0.000	0.000	0.000	0.000
102	A	262	LEU	0	-0.019	0.004	33.487	0.209	0.209	0.000	0.000	0.000	0.000
103	A	263	PRO	0	-0.007	-0.001	29.117	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	264	VAL	0	-0.019	-0.015	30.818	-0.194	-0.194	0.000	0.000	0.000	0.000
105	A	265	LEU	0	-0.012	0.009	28.077	0.357	0.357	0.000	0.000	0.000	0.000
106	A	266	LEU	0	-0.005	0.001	30.187	-0.357	-0.357	0.000	0.000	0.000	0.000
107	A	267	LEU	0	-0.006	-0.014	32.125	0.162	0.162	0.000	0.000	0.000	0.000
108	A	268	GLY	0	0.107	0.074	32.638	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	269	ARG	1	0.748	0.858	33.482	-8.799	-8.799	0.000	0.000	0.000	0.000
110	A	270	SER	0	0.029	0.003	35.097	0.143	0.143	0.000	0.000	0.000	0.000
111	A	271	SER	0	-0.074	-0.046	36.171	-0.125	-0.125	0.000	0.000	0.000	0.000
112	A	272	GLU	-1	-0.827	-0.883	33.453	8.870	8.870	0.000	0.000	0.000	0.000
113	A	273	LEU	0	-0.040	0.003	31.082	0.289	0.289	0.000	0.000	0.000	0.000
114	A	274	ARG	1	0.848	0.917	26.268	-11.928	-11.928	0.000	0.000	0.000	0.000
115	A	275	PRO	0	-0.001	-0.012	30.655	0.286	0.286	0.000	0.000	0.000	0.000
116	A	276	GLY	0	-0.013	-0.006	28.521	0.151	0.151	0.000	0.000	0.000	0.000
117	A	277	GLU	-1	-0.835	-0.907	26.402	11.972	11.972	0.000	0.000	0.000	0.000
118	A	278	PHE	0	0.012	-0.005	20.917	-0.104	-0.104	0.000	0.000	0.000	0.000
119	A	279	VAL	0	-0.001	-0.007	24.887	-0.118	-0.118	0.000	0.000	0.000	0.000
120	A	280	VAL	0	-0.028	-0.014	22.811	0.271	0.271	0.000	0.000	0.000	0.000
121	A	281	ALA	0	0.012	0.013	25.848	-0.385	-0.385	0.000	0.000	0.000	0.000
122	A	282	ILE	0	0.007	0.003	25.100	0.195	0.195	0.000	0.000	0.000	0.000
123	A	283	GLY	0	0.035	0.010	28.331	-0.365	-0.365	0.000	0.000	0.000	0.000
124	A	284	SER	0	-0.029	-0.030	29.193	0.287	0.287	0.000	0.000	0.000	0.000
125	A	285	PRO	0	-0.090	-0.009	29.682	-0.135	-0.135	0.000	0.000	0.000	0.000
126	A	286	PHE	0	0.068	0.041	30.993	0.230	0.230	0.000	0.000	0.000	0.000
127	A	287	SER	0	-0.043	-0.037	31.058	0.171	0.171	0.000	0.000	0.000	0.000
128	A	288	LEU	0	-0.057	-0.021	24.678	0.261	0.261	0.000	0.000	0.000	0.000
129	A	289	GLN	0	-0.063	-0.010	25.710	0.553	0.553	0.000	0.000	0.000	0.000
130	A	290	ASN	0	0.005	-0.019	25.477	0.348	0.348	0.000	0.000	0.000	0.000
131	A	291	THR	0	-0.031	-0.013	26.547	0.055	0.055	0.000	0.000	0.000	0.000
132	A	292	VAL	0	0.005	0.001	22.359	-0.216	-0.216	0.000	0.000	0.000	0.000
133	A	293	THR	0	-0.038	-0.036	24.996	0.306	0.306	0.000	0.000	0.000	0.000
134	A	294	THR	0	-0.007	-0.027	21.588	0.135	0.135	0.000	0.000	0.000	0.000
135	A	295	GLY	0	0.038	0.018	25.026	-0.134	-0.134	0.000	0.000	0.000	0.000
136	A	296	ILE	0	0.027	0.022	25.605	0.393	0.393	0.000	0.000	0.000	0.000
137	A	297	VAL	0	0.000	0.028	27.884	-0.440	-0.440	0.000	0.000	0.000	0.000
138	A	298	SER	0	0.024	-0.004	31.207	0.021	0.021	0.000	0.000	0.000	0.000
139	A	299	THR	0	-0.072	-0.040	33.434	-0.345	-0.345	0.000	0.000	0.000	0.000
140	A	300	THR	0	0.030	0.035	36.307	0.010	0.010	0.000	0.000	0.000	0.000
141	A	315	ASP	-1	-0.833	-0.897	43.163	7.432	7.432	0.000	0.000	0.000	0.000
142	A	316	TYR	0	-0.046	-0.051	40.132	-0.070	-0.070	0.000	0.000	0.000	0.000
143	A	317	ILE	0	0.007	0.026	34.061	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	318	GLN	0	-0.018	-0.031	36.183	-0.145	-0.145	0.000	0.000	0.000	0.000
145	A	319	THR	0	-0.020	-0.030	30.290	0.288	0.288	0.000	0.000	0.000	0.000
146	A	320	ASP	-1	-0.859	-0.925	28.748	10.662	10.662	0.000	0.000	0.000	0.000
147	A	321	ALA	0	-0.028	0.018	28.464	0.132	0.132	0.000	0.000	0.000	0.000
148	A	322	ILE	0	0.032	0.018	29.281	-0.407	-0.407	0.000	0.000	0.000	0.000
149	A	323	ILE	0	0.009	0.032	30.682	0.246	0.246	0.000	0.000	0.000	0.000
150	A	324	ASN	0	0.015	-0.001	31.509	-0.271	-0.271	0.000	0.000	0.000	0.000
151	A	325	TYR	0	0.024	-0.005	34.195	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	326	GLY	0	-0.005	0.013	31.985	-0.072	-0.072	0.000	0.000	0.000	0.000
153	A	327	ASN	0	0.033	-0.018	29.546	-0.200	-0.200	0.000	0.000	0.000	0.000
154	A	328	ALA	0	0.037	0.030	32.431	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	329	GLY	0	-0.012	-0.007	35.843	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	330	GLY	0	0.002	-0.002	32.767	-0.032	-0.032	0.000	0.000	0.000	0.000
157	A	331	PRO	0	-0.039	0.002	29.894	-0.164	-0.164	0.000	0.000	0.000	0.000
158	A	332	LEU	0	0.036	0.016	29.623	0.281	0.281	0.000	0.000	0.000	0.000
159	A	333	VAL	0	-0.010	-0.020	25.929	-0.249	-0.249	0.000	0.000	0.000	0.000
160	A	334	ASN	0	0.068	0.039	27.058	0.505	0.505	0.000	0.000	0.000	0.000
161	A	335	LEU	0	0.003	-0.018	20.612	0.193	0.193	0.000	0.000	0.000	0.000
162	A	336	ASP	-1	-0.867	-0.913	22.579	13.765	13.765	0.000	0.000	0.000	0.000
163	A	337	GLY	0	-0.080	-0.043	24.852	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	338	GLU	-1	-0.897	-0.934	25.916	10.256	10.256	0.000	0.000	0.000	0.000
165	A	339	VAL	0	-0.005	-0.011	29.553	0.104	0.104	0.000	0.000	0.000	0.000
166	A	340	ILE	0	-0.041	-0.031	30.903	-0.270	-0.270	0.000	0.000	0.000	0.000
167	A	341	GLY	0	0.034	-0.002	33.458	-0.272	-0.272	0.000	0.000	0.000	0.000
168	A	342	ILE	0	-0.048	-0.004	34.306	0.217	0.217	0.000	0.000	0.000	0.000
169	A	343	ASN	0	-0.033	-0.026	31.372	-0.082	-0.082	0.000	0.000	0.000	0.000
170	A	344	THR	0	0.048	0.008	35.540	-0.197	-0.197	0.000	0.000	0.000	0.000
171	A	345	LEU	0	0.027	0.016	37.432	0.165	0.165	0.000	0.000	0.000	0.000
172	A	346	LYS	1	0.838	0.951	39.463	-7.525	-7.525	0.000	0.000	0.000	0.000
173	A	347	VAL	0	0.034	0.009	37.443	0.190	0.190	0.000	0.000	0.000	0.000
174	A	348	THR	0	-0.084	-0.057	39.398	-0.315	-0.315	0.000	0.000	0.000	0.000
175	A	349	ALA	0	-0.006	0.007	39.484	0.130	0.130	0.000	0.000	0.000	0.000
176	A	350	GLY	0	0.016	0.010	36.061	0.130	0.130	0.000	0.000	0.000	0.000
177	A	351	ILE	0	-0.001	0.014	34.754	0.270	0.270	0.000	0.000	0.000	0.000
178	A	352	SER	0	0.020	0.002	33.550	-0.430	-0.430	0.000	0.000	0.000	0.000
179	A	353	PHE	0	0.026	-0.004	36.201	-0.021	-0.021	0.000	0.000	0.000	0.000
180	A	354	ALA	0	0.027	0.016	35.392	0.009	0.009	0.000	0.000	0.000	0.000
181	A	355	ILE	0	-0.014	-0.001	37.507	-0.092	-0.092	0.000	0.000	0.000	0.000
182	A	356	PRO	0	0.059	0.028	37.831	0.221	0.221	0.000	0.000	0.000	0.000
183	A	357	SER	0	0.032	0.001	35.894	-0.245	-0.245	0.000	0.000	0.000	0.000
184	A	358	ASP	-1	-0.779	-0.893	38.011	8.318	8.318	0.000	0.000	0.000	0.000
185	A	359	LYS	1	0.825	0.893	40.859	-7.579	-7.579	0.000	0.000	0.000	0.000
186	A	360	ILE	0	0.022	0.025	37.529	-0.170	-0.170	0.000	0.000	0.000	0.000
187	A	361	LYS	1	0.835	0.911	37.161	-8.708	-8.708	0.000	0.000	0.000	0.000
188	A	362	LYS	1	0.837	0.904	42.092	-6.719	-6.719	0.000	0.000	0.000	0.000
189	A	363	PHE	0	0.006	-0.002	43.481	-0.100	-0.100	0.000	0.000	0.000	0.000
190	A	364	LEU	0	0.010	-0.004	40.133	-0.108	-0.108	0.000	0.000	0.000	0.000
191	A	365	THR	0	-0.092	-0.052	44.733	-0.080	-0.080	0.000	0.000	0.000	0.000
192	A	366	GLU	-1	-0.878	-0.929	46.972	6.376	6.376	0.000	0.000	0.000	0.000
193	A	367	SER	0	-0.028	-0.016	47.482	-0.114	-0.114	0.000	0.000	0.000	0.000
194	A	368	HIS	0	-0.134	-0.069	45.860	0.034	0.034	0.000	0.000	0.000	0.000
195	A	369	ASP	-1	-0.960	-0.954	49.274	5.813	5.813	0.000	0.000	0.000	0.000

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