FMO DATABASE

FMODB ID: QY32Y

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	OptAll
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	-2040764.662561
FMO2-HF: Nuclear repulsion	1968610.25456
FMO2-HF: Total energy	-72154.408
FMO2-MP2: Total energy	-72371.619177

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.
-140.839	-137.904	21.861	-11.448	-13.347	0.123

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 : -0.793 / 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	0.009	0.003	1.851	-39.770	-38.520	12.940	-7.364	-6.826	0.070
4	A	164	SER	0	-0.026	-0.015	2.097	-28.792	-28.511	8.773	-3.445	-5.608	0.044
5	A	165	LEU	0	0.041	0.001	3.466	-9.583	-8.936	0.139	-0.338	-0.448	0.008
6	A	166	ARG	1	0.929	0.976	6.390	-31.648	-31.648	0.000	0.000	0.000	0.000
7	A	167	HIS	0	-0.018	-0.023	3.330	-9.472	-8.715	0.009	-0.301	-0.465	0.001
8	A	168	LYS	1	0.888	0.965	6.471	-45.972	-45.972	0.000	0.000	0.000	0.000
9	A	169	TYR	0	0.027	-0.004	8.481	-1.455	-1.455	0.000	0.000	0.000	0.000
10	A	170	ASN	0	-0.052	-0.029	10.183	-3.394	-3.394	0.000	0.000	0.000	0.000
11	A	171	PHE	0	0.062	0.037	12.995	-1.133	-1.133	0.000	0.000	0.000	0.000
12	A	172	ILE	0	0.006	0.006	15.889	-0.953	-0.953	0.000	0.000	0.000	0.000
13	A	173	ALA	0	-0.027	-0.014	14.180	-0.936	-0.936	0.000	0.000	0.000	0.000
14	A	174	ASP	-1	-0.837	-0.929	13.896	21.162	21.162	0.000	0.000	0.000	0.000
15	A	175	VAL	0	-0.033	-0.004	16.598	-0.972	-0.972	0.000	0.000	0.000	0.000
16	A	176	VAL	0	-0.013	-0.010	18.952	-0.807	-0.807	0.000	0.000	0.000	0.000
17	A	177	GLU	-1	-0.970	-0.987	15.831	16.821	16.821	0.000	0.000	0.000	0.000
18	A	178	LYS	1	0.849	0.915	19.630	-14.286	-14.286	0.000	0.000	0.000	0.000
19	A	179	ILE	0	-0.013	-0.005	21.646	-0.659	-0.659	0.000	0.000	0.000	0.000
20	A	180	ALA	0	0.026	0.008	23.263	-0.594	-0.594	0.000	0.000	0.000	0.000
21	A	181	PRO	0	-0.048	-0.032	23.534	-0.520	-0.520	0.000	0.000	0.000	0.000
22	A	182	ALA	0	-0.018	0.000	26.621	-0.408	-0.408	0.000	0.000	0.000	0.000
23	A	183	VAL	0	-0.019	0.001	28.209	-0.369	-0.369	0.000	0.000	0.000	0.000
24	A	184	VAL	0	-0.059	-0.030	29.853	0.115	0.115	0.000	0.000	0.000	0.000
25	A	185	HIS	0	0.006	-0.001	32.661	0.009	0.009	0.000	0.000	0.000	0.000
26	A	186	ILE	0	-0.039	-0.024	34.593	-0.166	-0.166	0.000	0.000	0.000	0.000
27	A	187	GLU	-1	-0.844	-0.900	38.318	7.632	7.632	0.000	0.000	0.000	0.000
28	A	188	LEU	0	0.012	0.021	41.245	-0.149	-0.149	0.000	0.000	0.000	0.000
29	A	189	PHE	0	0.039	-0.009	43.012	-0.105	-0.105	0.000	0.000	0.000	0.000
30	A	190	ARG	1	0.929	0.955	47.652	-6.031	-6.031	0.000	0.000	0.000	0.000
31	A	191	LYS	1	0.912	0.969	51.344	-5.745	-5.745	0.000	0.000	0.000	0.000
32	A	192	LEU	0	0.001	0.002	53.226	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	193	PRO	0	0.007	-0.007	56.164	-0.046	-0.046	0.000	0.000	0.000	0.000
34	A	194	PHE	0	0.067	0.047	59.501	-0.053	-0.053	0.000	0.000	0.000	0.000
35	A	195	SER	0	-0.057	-0.038	58.088	-0.032	-0.032	0.000	0.000	0.000	0.000
36	A	196	LYS	1	0.996	0.997	57.298	-5.257	-5.257	0.000	0.000	0.000	0.000
37	A	197	ARG	1	0.956	0.985	53.347	-5.514	-5.514	0.000	0.000	0.000	0.000
38	A	198	GLU	-1	-0.827	-0.919	50.155	5.996	5.996	0.000	0.000	0.000	0.000
39	A	199	VAL	0	-0.021	-0.006	48.327	0.034	0.034	0.000	0.000	0.000	0.000
40	A	200	PRO	0	0.039	0.032	43.920	-0.088	-0.088	0.000	0.000	0.000	0.000
41	A	201	VAL	0	-0.073	-0.042	45.962	-0.110	-0.110	0.000	0.000	0.000	0.000
42	A	202	ALA	0	0.025	0.013	43.411	0.017	0.017	0.000	0.000	0.000	0.000
43	A	203	SER	0	-0.025	-0.050	38.898	0.050	0.050	0.000	0.000	0.000	0.000
44	A	204	GLY	0	0.030	0.024	36.617	-0.019	-0.019	0.000	0.000	0.000	0.000
45	A	205	SER	0	0.016	0.030	32.801	0.209	0.209	0.000	0.000	0.000	0.000
46	A	206	GLY	0	0.056	0.032	34.103	-0.273	-0.273	0.000	0.000	0.000	0.000
47	A	207	PHE	0	0.000	-0.001	32.107	0.315	0.315	0.000	0.000	0.000	0.000
48	A	208	ILE	0	-0.007	0.008	32.218	-0.334	-0.334	0.000	0.000	0.000	0.000
49	A	209	VAL	0	-0.002	-0.015	33.670	0.253	0.253	0.000	0.000	0.000	0.000
50	A	210	SER	0	-0.004	-0.034	36.257	-0.053	-0.053	0.000	0.000	0.000	0.000
51	A	211	GLU	-1	-0.797	-0.886	34.669	8.743	8.743	0.000	0.000	0.000	0.000
52	A	212	ASP	-1	-0.802	-0.872	36.455	7.633	7.633	0.000	0.000	0.000	0.000
53	A	213	GLY	0	0.000	0.001	38.187	-0.183	-0.183	0.000	0.000	0.000	0.000
54	A	214	LEU	0	-0.006	-0.001	39.204	-0.133	-0.133	0.000	0.000	0.000	0.000
55	A	215	ILE	0	-0.010	-0.012	36.391	0.274	0.274	0.000	0.000	0.000	0.000
56	A	216	VAL	0	0.008	0.008	37.349	-0.272	-0.272	0.000	0.000	0.000	0.000
57	A	217	THR	0	0.005	-0.015	37.142	0.190	0.190	0.000	0.000	0.000	0.000
58	A	218	ASN	0	-0.012	-0.013	38.901	-0.089	-0.089	0.000	0.000	0.000	0.000
59	A	219	ALA	0	-0.004	0.004	41.156	-0.061	-0.061	0.000	0.000	0.000	0.000
60	A	220	HIS	0	-0.095	-0.046	42.526	-0.249	-0.249	0.000	0.000	0.000	0.000
61	A	221	VAL	0	-0.025	0.006	38.472	-0.065	-0.065	0.000	0.000	0.000	0.000
62	A	222	VAL	0	-0.026	-0.019	41.850	-0.085	-0.085	0.000	0.000	0.000	0.000
63	A	223	THR	0	0.015	-0.008	44.383	-0.056	-0.056	0.000	0.000	0.000	0.000
64	A	224	ASN	0	-0.029	-0.031	48.069	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	225	LYS	1	0.816	0.912	51.069	-6.183	-6.183	0.000	0.000	0.000	0.000
66	A	226	HIS	0	-0.060	-0.036	48.743	-0.094	-0.094	0.000	0.000	0.000	0.000
67	A	227	ARG	1	0.755	0.843	47.744	-6.353	-6.353	0.000	0.000	0.000	0.000
68	A	228	VAL	0	0.034	0.017	42.732	0.069	0.069	0.000	0.000	0.000	0.000
69	A	229	LYS	1	0.843	0.946	41.916	-7.011	-7.011	0.000	0.000	0.000	0.000
70	A	230	VAL	0	0.038	0.016	36.731	0.072	0.072	0.000	0.000	0.000	0.000
71	A	231	GLU	-1	-0.802	-0.901	33.797	8.633	8.633	0.000	0.000	0.000	0.000
72	A	232	LEU	0	0.011	0.013	32.219	0.204	0.204	0.000	0.000	0.000	0.000
73	A	233	LYS	1	0.955	0.985	23.368	-12.168	-12.168	0.000	0.000	0.000	0.000
74	A	234	ASN	0	-0.016	-0.032	28.777	0.116	0.116	0.000	0.000	0.000	0.000
75	A	235	GLY	0	0.043	0.033	29.791	-0.032	-0.032	0.000	0.000	0.000	0.000
76	A	236	ALA	0	-0.068	-0.016	32.772	-0.279	-0.279	0.000	0.000	0.000	0.000
77	A	237	THR	0	-0.011	-0.011	35.588	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	238	TYR	0	-0.036	-0.049	36.279	-0.034	-0.034	0.000	0.000	0.000	0.000
79	A	239	GLU	-1	-0.789	-0.861	40.902	6.644	6.644	0.000	0.000	0.000	0.000
80	A	240	ALA	0	-0.019	-0.013	42.083	0.075	0.075	0.000	0.000	0.000	0.000
81	A	241	LYS	1	0.791	0.879	44.126	-6.815	-6.815	0.000	0.000	0.000	0.000
82	A	242	ILE	0	0.041	0.012	45.994	0.135	0.135	0.000	0.000	0.000	0.000
83	A	243	LYS	1	0.849	0.922	45.878	-6.545	-6.545	0.000	0.000	0.000	0.000
84	A	244	ASP	-1	-0.770	-0.858	46.955	6.410	6.410	0.000	0.000	0.000	0.000
85	A	245	VAL	0	-0.030	-0.023	46.550	0.163	0.163	0.000	0.000	0.000	0.000
86	A	246	ASP	-1	-0.757	-0.839	47.109	6.380	6.380	0.000	0.000	0.000	0.000
87	A	247	GLU	-1	-0.780	-0.905	47.596	6.289	6.289	0.000	0.000	0.000	0.000
88	A	248	LYS	1	0.794	0.887	49.173	-6.355	-6.355	0.000	0.000	0.000	0.000
89	A	249	ALA	0	-0.028	-0.016	45.906	0.004	0.004	0.000	0.000	0.000	0.000
90	A	250	ASP	-1	-0.782	-0.876	42.565	7.704	7.704	0.000	0.000	0.000	0.000
91	A	251	ILE	0	-0.012	-0.003	41.012	0.241	0.241	0.000	0.000	0.000	0.000
92	A	252	ALA	0	0.002	0.002	42.277	-0.234	-0.234	0.000	0.000	0.000	0.000
93	A	253	LEU	0	0.007	0.008	41.764	0.247	0.247	0.000	0.000	0.000	0.000
94	A	254	ILE	0	0.008	0.001	40.069	-0.235	-0.235	0.000	0.000	0.000	0.000
95	A	255	LYS	1	0.851	0.916	42.035	-7.106	-7.106	0.000	0.000	0.000	0.000
96	A	256	ILE	0	-0.021	0.007	37.225	-0.152	-0.152	0.000	0.000	0.000	0.000
97	A	257	ASP	-1	-0.806	-0.885	41.613	6.869	6.869	0.000	0.000	0.000	0.000
98	A	258	HIS	1	0.867	0.928	35.008	-8.559	-8.559	0.000	0.000	0.000	0.000
99	A	259	GLN	0	0.066	0.039	38.356	0.067	0.067	0.000	0.000	0.000	0.000
100	A	260	GLY	0	0.006	0.011	37.337	0.214	0.214	0.000	0.000	0.000	0.000
101	A	261	LYS	1	0.810	0.894	34.423	-8.521	-8.521	0.000	0.000	0.000	0.000
102	A	262	LEU	0	-0.008	0.005	32.806	0.061	0.061	0.000	0.000	0.000	0.000
103	A	263	PRO	0	0.012	0.015	28.439	-0.026	-0.026	0.000	0.000	0.000	0.000
104	A	264	VAL	0	-0.016	-0.012	30.291	-0.247	-0.247	0.000	0.000	0.000	0.000
105	A	265	LEU	0	-0.010	0.011	27.613	0.347	0.347	0.000	0.000	0.000	0.000
106	A	266	LEU	0	0.009	0.005	29.893	-0.361	-0.361	0.000	0.000	0.000	0.000
107	A	267	LEU	0	0.008	0.004	31.924	0.174	0.174	0.000	0.000	0.000	0.000
108	A	268	GLY	0	0.133	0.080	32.319	-0.189	-0.189	0.000	0.000	0.000	0.000
109	A	269	ARG	1	0.768	0.859	33.228	-8.818	-8.818	0.000	0.000	0.000	0.000
110	A	270	SER	0	0.008	-0.003	35.097	0.093	0.093	0.000	0.000	0.000	0.000
111	A	271	SER	0	-0.076	-0.063	36.159	-0.054	-0.054	0.000	0.000	0.000	0.000
112	A	272	GLU	-1	-0.832	-0.874	33.234	8.900	8.900	0.000	0.000	0.000	0.000
113	A	273	LEU	0	-0.062	-0.013	31.190	0.272	0.272	0.000	0.000	0.000	0.000
114	A	274	ARG	1	0.846	0.899	26.319	-11.949	-11.949	0.000	0.000	0.000	0.000
115	A	275	PRO	0	-0.014	-0.020	30.736	0.291	0.291	0.000	0.000	0.000	0.000
116	A	276	GLY	0	-0.012	0.001	28.614	0.110	0.110	0.000	0.000	0.000	0.000
117	A	277	GLU	-1	-0.819	-0.885	26.280	11.996	11.996	0.000	0.000	0.000	0.000
118	A	278	PHE	0	-0.004	-0.010	21.144	-0.197	-0.197	0.000	0.000	0.000	0.000
119	A	279	VAL	0	0.002	0.007	24.871	-0.063	-0.063	0.000	0.000	0.000	0.000
120	A	280	VAL	0	-0.017	-0.002	22.473	0.346	0.346	0.000	0.000	0.000	0.000
121	A	281	ALA	0	0.020	0.027	25.741	-0.373	-0.373	0.000	0.000	0.000	0.000
122	A	282	ILE	0	-0.008	-0.001	24.649	0.139	0.139	0.000	0.000	0.000	0.000
123	A	283	GLY	0	0.021	-0.012	27.804	-0.415	-0.415	0.000	0.000	0.000	0.000
124	A	284	SER	0	-0.013	-0.016	28.460	0.559	0.559	0.000	0.000	0.000	0.000
125	A	285	PRO	0	0.000	0.028	29.405	-0.332	-0.332	0.000	0.000	0.000	0.000
126	A	286	PHE	0	0.015	0.011	30.865	0.244	0.244	0.000	0.000	0.000	0.000
127	A	287	SER	0	-0.048	-0.042	30.692	0.220	0.220	0.000	0.000	0.000	0.000
128	A	288	LEU	0	-0.048	-0.013	24.186	0.237	0.237	0.000	0.000	0.000	0.000
129	A	289	GLN	0	-0.065	-0.026	25.292	0.591	0.591	0.000	0.000	0.000	0.000
130	A	290	ASN	0	-0.025	-0.024	25.046	0.603	0.603	0.000	0.000	0.000	0.000
131	A	291	THR	0	-0.029	-0.012	25.974	-0.049	-0.049	0.000	0.000	0.000	0.000
132	A	292	VAL	0	0.020	-0.001	21.840	-0.083	-0.083	0.000	0.000	0.000	0.000
133	A	293	THR	0	-0.045	-0.027	25.145	0.160	0.160	0.000	0.000	0.000	0.000
134	A	294	THR	0	-0.014	-0.031	21.769	0.259	0.259	0.000	0.000	0.000	0.000
135	A	295	GLY	0	0.041	0.017	25.153	-0.227	-0.227	0.000	0.000	0.000	0.000
136	A	296	ILE	0	0.013	0.016	25.823	0.435	0.435	0.000	0.000	0.000	0.000
137	A	297	VAL	0	0.025	0.027	28.016	-0.401	-0.401	0.000	0.000	0.000	0.000
138	A	298	SER	0	0.028	-0.013	31.260	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	299	THR	0	-0.083	-0.048	33.341	-0.350	-0.350	0.000	0.000	0.000	0.000
140	A	300	THR	0	0.039	0.041	35.847	0.027	0.027	0.000	0.000	0.000	0.000
141	A	315	ASP	-1	-0.841	-0.908	43.224	7.416	7.416	0.000	0.000	0.000	0.000
142	A	316	TYR	0	-0.060	-0.048	40.243	-0.057	-0.057	0.000	0.000	0.000	0.000
143	A	317	ILE	0	0.016	0.029	33.946	-0.017	-0.017	0.000	0.000	0.000	0.000
144	A	318	GLN	0	-0.029	-0.032	36.333	-0.261	-0.261	0.000	0.000	0.000	0.000
145	A	319	THR	0	-0.012	-0.026	30.476	0.296	0.296	0.000	0.000	0.000	0.000
146	A	320	ASP	-1	-0.853	-0.904	29.013	10.434	10.434	0.000	0.000	0.000	0.000
147	A	321	ALA	0	-0.026	0.014	28.477	0.136	0.136	0.000	0.000	0.000	0.000
148	A	322	ILE	0	0.041	0.028	29.613	-0.423	-0.423	0.000	0.000	0.000	0.000
149	A	323	ILE	0	0.005	0.029	30.759	0.226	0.226	0.000	0.000	0.000	0.000
150	A	324	ASN	0	-0.011	-0.012	31.241	-0.305	-0.305	0.000	0.000	0.000	0.000
151	A	325	TYR	0	0.044	0.004	33.655	0.026	0.026	0.000	0.000	0.000	0.000
152	A	326	GLY	0	0.000	0.015	31.663	-0.085	-0.085	0.000	0.000	0.000	0.000
153	A	327	ASN	0	0.004	-0.020	29.303	-0.135	-0.135	0.000	0.000	0.000	0.000
154	A	328	ALA	0	0.039	0.023	31.964	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	329	GLY	0	-0.007	-0.008	35.585	-0.045	-0.045	0.000	0.000	0.000	0.000
156	A	330	GLY	0	0.011	0.004	32.469	-0.032	-0.032	0.000	0.000	0.000	0.000
157	A	331	PRO	0	-0.033	-0.004	29.521	-0.174	-0.174	0.000	0.000	0.000	0.000
158	A	332	LEU	0	0.038	0.020	29.636	0.293	0.293	0.000	0.000	0.000	0.000
159	A	333	VAL	0	-0.014	-0.019	25.506	-0.230	-0.230	0.000	0.000	0.000	0.000
160	A	334	ASN	0	0.046	0.004	27.012	0.448	0.448	0.000	0.000	0.000	0.000
161	A	335	LEU	0	0.016	-0.008	20.454	0.206	0.206	0.000	0.000	0.000	0.000
162	A	336	ASP	-1	-0.886	-0.922	22.185	14.027	14.027	0.000	0.000	0.000	0.000
163	A	337	GLY	0	-0.045	-0.018	24.429	0.001	0.001	0.000	0.000	0.000	0.000
164	A	338	GLU	-1	-0.889	-0.929	25.340	10.352	10.352	0.000	0.000	0.000	0.000
165	A	339	VAL	0	-0.028	-0.023	29.083	0.100	0.100	0.000	0.000	0.000	0.000
166	A	340	ILE	0	-0.024	-0.030	30.499	-0.268	-0.268	0.000	0.000	0.000	0.000
167	A	341	GLY	0	0.036	0.000	33.107	-0.293	-0.293	0.000	0.000	0.000	0.000
168	A	342	ILE	0	-0.026	0.005	34.051	0.239	0.239	0.000	0.000	0.000	0.000
169	A	343	ASN	0	-0.014	-0.013	30.954	-0.071	-0.071	0.000	0.000	0.000	0.000
170	A	344	THR	0	-0.017	-0.024	35.159	-0.216	-0.216	0.000	0.000	0.000	0.000
171	A	345	LEU	0	0.023	0.005	37.381	0.136	0.136	0.000	0.000	0.000	0.000
172	A	346	LYS	1	0.828	0.951	39.301	-7.586	-7.586	0.000	0.000	0.000	0.000
173	A	347	VAL	0	0.062	0.026	37.069	0.197	0.197	0.000	0.000	0.000	0.000
174	A	348	THR	0	-0.080	-0.062	39.379	-0.338	-0.338	0.000	0.000	0.000	0.000
175	A	349	ALA	0	-0.016	-0.005	39.419	0.147	0.147	0.000	0.000	0.000	0.000
176	A	350	GLY	0	0.014	0.016	36.388	0.122	0.122	0.000	0.000	0.000	0.000
177	A	351	ILE	0	0.000	0.018	34.749	0.244	0.244	0.000	0.000	0.000	0.000
178	A	352	SER	0	0.009	-0.021	33.369	-0.434	-0.434	0.000	0.000	0.000	0.000
179	A	353	PHE	0	0.041	0.004	36.100	-0.025	-0.025	0.000	0.000	0.000	0.000
180	A	354	ALA	0	0.035	0.017	35.031	0.068	0.068	0.000	0.000	0.000	0.000
181	A	355	ILE	0	-0.016	0.002	37.161	-0.086	-0.086	0.000	0.000	0.000	0.000
182	A	356	PRO	0	0.033	0.020	37.629	0.195	0.195	0.000	0.000	0.000	0.000
183	A	357	SER	0	0.047	0.007	35.395	-0.278	-0.278	0.000	0.000	0.000	0.000
184	A	358	ASP	-1	-0.756	-0.864	37.542	8.449	8.449	0.000	0.000	0.000	0.000
185	A	359	LYS	1	0.816	0.893	40.519	-7.689	-7.689	0.000	0.000	0.000	0.000
186	A	360	ILE	0	0.010	0.018	36.839	-0.156	-0.156	0.000	0.000	0.000	0.000
187	A	361	LYS	1	0.773	0.879	36.701	-8.860	-8.860	0.000	0.000	0.000	0.000
188	A	362	LYS	1	0.825	0.903	41.757	-6.717	-6.717	0.000	0.000	0.000	0.000
189	A	363	PHE	0	0.010	-0.001	42.851	-0.126	-0.126	0.000	0.000	0.000	0.000
190	A	364	LEU	0	0.018	0.004	39.810	-0.112	-0.112	0.000	0.000	0.000	0.000
191	A	365	THR	0	-0.049	-0.039	44.370	-0.073	-0.073	0.000	0.000	0.000	0.000
192	A	366	GLU	-1	-0.851	-0.905	46.562	6.398	6.398	0.000	0.000	0.000	0.000
193	A	367	SER	0	-0.029	-0.037	46.817	-0.108	-0.108	0.000	0.000	0.000	0.000
194	A	368	HIS	0	-0.154	-0.070	45.538	0.069	0.069	0.000	0.000	0.000	0.000
195	A	369	ASP	-1	-0.970	-0.966	48.936	5.831	5.831	0.000	0.000	0.000	0.000

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