FMO DATABASE

FMODB ID: ZVLVN

Calculation Name: 4OPH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OPH

Chain ID: A

ChEMBL ID:

UniProt ID: Q20NS3

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	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	202
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2082182.54485
FMO2-HF: Nuclear repulsion	2001720.62243
FMO2-HF: Total energy	-80461.92242
FMO2-MP2: Total energy	-80694.515297

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:2:ASP)

Summations of interaction energy for fragment #1(A:2: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.
-9.11	0.41900000000003	4.281	-5.923	-7.888	0.043

Interaction energy analysis for fragmet #1(A:2:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.847 / q_NPA : -0.942

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	4	ASN	0	0.063	0.042	2.454	-38.757	-32.198	3.042	-4.498	-5.103	0.049
4	A	5	THR	0	-0.006	0.001	2.414	-11.675	-9.093	1.237	-1.337	-2.482	-0.006
5	A	6	VAL	0	0.023	0.034	4.059	-5.679	-5.291	0.002	-0.088	-0.303	0.000
6	A	7	SER	0	-0.031	-0.048	6.217	-5.339	-5.339	0.000	0.000	0.000	0.000
7	A	8	SER	0	0.012	-0.003	6.679	-4.518	-4.518	0.000	0.000	0.000	0.000
8	A	9	PHE	0	-0.022	-0.005	8.108	-3.165	-3.165	0.000	0.000	0.000	0.000
9	A	10	GLN	0	0.055	0.018	9.775	-3.213	-3.213	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.019	0.020	11.783	-2.029	-2.029	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.861	-0.917	12.677	20.401	20.401	0.000	0.000	0.000	0.000
12	A	13	CYS	0	-0.050	-0.025	13.194	-1.719	-1.719	0.000	0.000	0.000	0.000
13	A	14	PHE	0	0.007	0.022	15.766	-1.473	-1.473	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.024	0.000	16.824	-1.158	-1.158	0.000	0.000	0.000	0.000
15	A	16	TRP	0	-0.051	-0.029	18.374	-1.140	-1.140	0.000	0.000	0.000	0.000
16	A	17	HIS	0	0.008	0.000	19.987	-0.790	-0.790	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.011	-0.002	21.408	-0.774	-0.774	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.857	0.926	19.782	-14.825	-14.825	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.857	0.933	24.240	-10.791	-10.791	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.953	0.961	26.138	-11.316	-11.316	0.000	0.000	0.000	0.000
21	A	22	PHE	0	0.008	0.009	27.635	-0.394	-0.394	0.000	0.000	0.000	0.000
22	A	23	ALA	0	-0.025	-0.028	28.738	-0.350	-0.350	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.898	-0.929	30.308	9.828	9.828	0.000	0.000	0.000	0.000
24	A	25	GLN	0	-0.061	-0.005	31.948	-0.197	-0.197	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.970	-0.998	33.463	7.943	7.943	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.029	-0.018	32.668	-0.097	-0.097	0.000	0.000	0.000	0.000
27	A	28	GLY	0	-0.086	-0.025	31.056	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.780	-0.904	31.459	9.536	9.536	0.000	0.000	0.000	0.000
29	A	30	ALA	0	0.056	-0.007	31.552	0.256	0.256	0.000	0.000	0.000	0.000
30	A	31	PRO	0	0.040	0.027	29.384	0.297	0.297	0.000	0.000	0.000	0.000
31	A	32	PHE	0	-0.039	-0.030	25.728	0.568	0.568	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.032	0.031	26.669	0.482	0.482	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.897	-0.956	27.333	10.220	10.220	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.948	0.963	22.435	-11.330	-11.330	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.022	0.011	22.351	0.591	0.591	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.931	0.980	22.641	-10.440	-10.440	0.000	0.000	0.000	0.000
37	A	38	ALA	0	-0.043	-0.029	22.088	0.298	0.298	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.796	-0.901	18.631	15.471	15.471	0.000	0.000	0.000	0.000
39	A	40	GLN	0	-0.019	0.006	17.902	0.496	0.496	0.000	0.000	0.000	0.000
40	A	41	ALA	0	-0.058	-0.032	18.863	0.308	0.308	0.000	0.000	0.000	0.000
41	A	42	SER	0	-0.016	-0.008	15.580	0.730	0.730	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.028	0.016	13.577	1.042	1.042	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.950	0.978	14.305	-12.532	-12.532	0.000	0.000	0.000	0.000
44	A	45	GLY	0	-0.016	-0.007	15.226	0.195	0.195	0.000	0.000	0.000	0.000
45	A	46	ARG	1	0.905	0.944	8.304	-23.922	-23.922	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.012	0.010	10.184	1.413	1.413	0.000	0.000	0.000	0.000
47	A	48	SER	0	-0.024	-0.013	11.998	0.139	0.139	0.000	0.000	0.000	0.000
48	A	49	THR	0	-0.042	-0.025	9.502	0.008	0.008	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.060	-0.018	5.696	0.777	0.777	0.000	0.000	0.000	0.000
50	A	51	GLY	0	-0.016	0.009	8.369	0.838	0.838	0.000	0.000	0.000	0.000
51	A	52	LEU	0	-0.034	-0.017	8.159	0.364	0.364	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.874	-0.933	12.180	15.646	15.646	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.001	-0.026	14.526	0.554	0.554	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.887	-0.929	16.405	14.062	14.062	0.000	0.000	0.000	0.000
55	A	56	THR	0	0.033	-0.015	15.901	0.490	0.490	0.000	0.000	0.000	0.000
56	A	57	ALA	0	0.034	0.032	12.758	0.588	0.588	0.000	0.000	0.000	0.000
57	A	58	THR	0	0.025	-0.009	14.235	0.838	0.838	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.887	0.959	17.143	-14.695	-14.695	0.000	0.000	0.000	0.000
59	A	60	ALA	0	-0.003	0.011	13.835	-0.139	-0.139	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.024	0.000	14.731	0.265	0.265	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.873	0.935	15.598	-14.100	-14.100	0.000	0.000	0.000	0.000
62	A	63	GLN	0	0.030	0.007	17.519	-0.424	-0.424	0.000	0.000	0.000	0.000
63	A	64	ILE	0	-0.064	-0.030	11.843	0.118	0.118	0.000	0.000	0.000	0.000
64	A	65	VAL	0	0.007	-0.004	15.810	-0.181	-0.181	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.905	-0.947	17.997	13.278	13.278	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.942	0.966	16.681	-18.777	-18.777	0.000	0.000	0.000	0.000
67	A	68	ILE	0	0.004	-0.004	14.715	-0.156	-0.156	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.016	-0.012	18.770	-0.511	-0.511	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.904	-0.945	21.765	12.072	12.072	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-1.022	-0.994	18.270	16.692	16.692	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.992	-0.932	21.744	13.648	13.648	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.090	-0.071	23.522	0.429	0.429	0.000	0.000	0.000	0.000
73	A	74	ASP	-1	-0.869	-0.952	26.080	11.273	11.273	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.903	-0.962	27.871	9.821	9.821	0.000	0.000	0.000	0.000
75	A	76	ALA	0	-0.063	-0.042	30.753	-0.023	-0.023	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.014	0.027	25.572	-0.114	-0.114	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.746	0.863	24.408	-12.529	-12.529	0.000	0.000	0.000	0.000
78	A	79	MET	0	0.000	0.001	26.822	-0.342	-0.342	0.000	0.000	0.000	0.000
79	A	80	THR	0	0.002	-0.008	29.235	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	81	ILE	0	-0.022	-0.020	27.593	-0.239	-0.239	0.000	0.000	0.000	0.000
81	A	82	ALA	0	0.069	0.033	30.614	0.210	0.210	0.000	0.000	0.000	0.000
82	A	83	SER	0	-0.067	-0.018	31.098	-0.233	-0.233	0.000	0.000	0.000	0.000
83	A	84	VAL	0	0.022	-0.003	32.172	-0.175	-0.175	0.000	0.000	0.000	0.000
84	A	85	PRO	0	-0.039	-0.013	34.635	-0.230	-0.230	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.005	0.000	35.891	0.022	0.022	0.000	0.000	0.000	0.000
86	A	87	SER	0	0.025	0.019	34.170	-0.323	-0.323	0.000	0.000	0.000	0.000
87	A	88	ARG	1	0.936	0.979	37.280	-7.663	-7.663	0.000	0.000	0.000	0.000
88	A	89	TYR	0	0.008	-0.008	33.316	0.156	0.156	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.071	-0.023	38.015	-0.349	-0.349	0.000	0.000	0.000	0.000
90	A	91	THR	0	-0.023	-0.016	38.388	0.295	0.295	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.744	-0.796	39.792	7.799	7.799	0.000	0.000	0.000	0.000
92	A	93	MET	0	-0.060	-0.028	36.067	-0.125	-0.125	0.000	0.000	0.000	0.000
93	A	94	THR	0	0.017	0.033	40.895	0.105	0.105	0.000	0.000	0.000	0.000
94	A	95	LEU	0	0.045	-0.018	39.234	0.152	0.152	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.923	-0.956	40.252	7.455	7.455	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.811	-0.905	40.967	7.573	7.573	0.000	0.000	0.000	0.000
97	A	98	MET	0	-0.072	-0.048	35.494	0.215	0.215	0.000	0.000	0.000	0.000
98	A	99	SER	0	-0.118	-0.090	36.065	0.269	0.269	0.000	0.000	0.000	0.000
99	A	100	ARG	1	0.995	1.049	37.295	-7.814	-7.814	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.940	-0.969	37.407	8.167	8.167	0.000	0.000	0.000	0.000
101	A	102	TRP	0	-0.034	-0.038	31.916	-0.107	-0.107	0.000	0.000	0.000	0.000
102	A	103	PHE	0	-0.033	-0.016	34.370	0.231	0.231	0.000	0.000	0.000	0.000
103	A	104	MET	0	-0.018	0.018	29.765	0.013	0.013	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.020	-0.008	34.800	0.082	0.082	0.000	0.000	0.000	0.000
105	A	106	MET	0	-0.061	-0.022	34.460	0.164	0.164	0.000	0.000	0.000	0.000
106	A	107	PRO	0	0.022	0.006	29.888	0.055	0.055	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.911	0.963	28.734	-10.154	-10.154	0.000	0.000	0.000	0.000
108	A	109	GLN	0	0.027	0.004	24.635	-0.411	-0.411	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.931	0.970	23.331	-12.051	-12.051	0.000	0.000	0.000	0.000
110	A	111	VAL	0	0.019	-0.001	18.683	-0.101	-0.101	0.000	0.000	0.000	0.000
111	A	112	ALA	0	-0.037	-0.019	20.538	0.292	0.292	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.071	0.048	20.147	-0.259	-0.259	0.000	0.000	0.000	0.000
113	A	114	SER	0	-0.032	-0.047	18.418	-0.125	-0.125	0.000	0.000	0.000	0.000
114	A	115	LEU	0	0.026	0.026	20.068	-0.434	-0.434	0.000	0.000	0.000	0.000
115	A	116	CYS	0	-0.074	-0.027	22.770	0.242	0.242	0.000	0.000	0.000	0.000
116	A	117	ILE	0	0.031	0.008	24.069	-0.484	-0.484	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.905	0.959	25.036	-11.662	-11.662	0.000	0.000	0.000	0.000
118	A	119	MET	0	0.041	0.012	29.137	-0.263	-0.263	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.743	-0.880	32.254	8.913	8.913	0.000	0.000	0.000	0.000
120	A	121	GLN	0	-0.032	-0.027	33.910	-0.046	-0.046	0.000	0.000	0.000	0.000
121	A	122	ALA	0	-0.049	-0.018	35.571	-0.188	-0.188	0.000	0.000	0.000	0.000
122	A	123	ILE	0	0.005	-0.008	38.630	-0.086	-0.086	0.000	0.000	0.000	0.000
123	A	124	MET	0	-0.029	-0.004	40.701	0.061	0.061	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.890	-0.936	43.469	6.670	6.670	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.869	0.934	43.685	-7.007	-7.007	0.000	0.000	0.000	0.000
126	A	127	ASN	0	0.026	0.003	45.080	0.036	0.036	0.000	0.000	0.000	0.000
127	A	128	ILE	0	-0.033	-0.020	39.806	0.002	0.002	0.000	0.000	0.000	0.000
128	A	129	ILE	0	-0.005	-0.006	42.000	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.012	-0.006	35.596	0.132	0.132	0.000	0.000	0.000	0.000
130	A	131	LYS	1	0.884	0.937	38.439	-7.665	-7.665	0.000	0.000	0.000	0.000
131	A	132	ALA	0	0.015	-0.006	34.850	0.272	0.272	0.000	0.000	0.000	0.000
132	A	133	ASN	0	0.073	0.051	35.575	-0.321	-0.321	0.000	0.000	0.000	0.000
133	A	134	PHE	0	-0.018	-0.021	33.591	0.408	0.408	0.000	0.000	0.000	0.000
134	A	135	SER	0	0.007	-0.002	32.934	-0.202	-0.202	0.000	0.000	0.000	0.000
135	A	136	VAL	0	0.017	-0.007	34.165	0.184	0.184	0.000	0.000	0.000	0.000
136	A	137	ILE	0	0.013	0.037	33.197	-0.149	-0.149	0.000	0.000	0.000	0.000
137	A	138	PHE	0	-0.054	-0.038	35.003	0.005	0.005	0.000	0.000	0.000	0.000
138	A	139	ASP	-1	-0.901	-0.960	39.082	7.974	7.974	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.951	0.972	34.158	-8.678	-8.678	0.000	0.000	0.000	0.000
140	A	141	LEU	0	0.020	0.002	32.443	0.038	0.038	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.921	-0.943	29.329	10.688	10.688	0.000	0.000	0.000	0.000
142	A	143	THR	0	0.001	-0.005	27.835	0.494	0.494	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.042	-0.014	28.604	-0.501	-0.501	0.000	0.000	0.000	0.000
144	A	145	ILE	0	-0.047	-0.025	29.083	0.340	0.340	0.000	0.000	0.000	0.000
145	A	146	LEU	0	-0.048	-0.046	30.390	0.273	0.273	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.004	0.016	31.574	-0.351	-0.351	0.000	0.000	0.000	0.000
147	A	148	ARG	1	0.859	0.939	32.820	-9.007	-9.007	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.013	0.002	35.463	-0.192	-0.192	0.000	0.000	0.000	0.000
149	A	150	PHE	0	0.011	-0.018	37.607	0.034	0.034	0.000	0.000	0.000	0.000
150	A	151	THR	0	-0.086	-0.092	41.148	-0.067	-0.067	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.931	-0.974	43.876	6.354	6.354	0.000	0.000	0.000	0.000
152	A	153	GLU	-1	-0.961	-0.965	46.557	6.871	6.871	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.035	0.064	44.810	0.151	0.151	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.053	0.029	42.215	0.052	0.052	0.000	0.000	0.000	0.000
155	A	156	ILE	0	-0.030	-0.009	35.660	0.022	0.022	0.000	0.000	0.000	0.000
156	A	157	VAL	0	0.058	0.030	37.418	0.025	0.025	0.000	0.000	0.000	0.000
157	A	158	GLY	0	-0.003	-0.014	33.543	0.185	0.185	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.878	-0.951	30.251	10.324	10.324	0.000	0.000	0.000	0.000
159	A	160	ILE	0	0.006	0.004	27.639	0.316	0.316	0.000	0.000	0.000	0.000
160	A	161	SER	0	0.024	0.005	26.906	-0.107	-0.107	0.000	0.000	0.000	0.000
161	A	162	PRO	0	0.018	0.010	24.483	0.407	0.407	0.000	0.000	0.000	0.000
162	A	163	LEU	0	-0.010	-0.014	19.093	0.083	0.083	0.000	0.000	0.000	0.000
163	A	164	PRO	0	-0.023	0.009	18.345	0.105	0.105	0.000	0.000	0.000	0.000
164	A	165	SER	0	-0.041	-0.031	15.344	1.063	1.063	0.000	0.000	0.000	0.000
165	A	166	LEU	0	-0.050	0.000	12.610	-0.616	-0.616	0.000	0.000	0.000	0.000
166	A	167	PRO	0	0.001	-0.007	14.146	0.967	0.967	0.000	0.000	0.000	0.000
167	A	168	GLY	0	0.054	0.047	17.374	0.008	0.008	0.000	0.000	0.000	0.000
168	A	169	HIS	0	0.009	0.012	20.512	-0.342	-0.342	0.000	0.000	0.000	0.000
169	A	170	THR	0	0.026	0.009	23.195	-0.250	-0.250	0.000	0.000	0.000	0.000
170	A	171	ASP	-1	-0.818	-0.929	25.766	10.617	10.617	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-1.004	-1.006	25.772	11.017	11.017	0.000	0.000	0.000	0.000
172	A	173	ASP	-1	-0.816	-0.908	22.389	13.551	13.551	0.000	0.000	0.000	0.000
173	A	174	VAL	0	-0.004	-0.014	25.479	-0.065	-0.065	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.870	0.969	28.577	-10.356	-10.356	0.000	0.000	0.000	0.000
175	A	176	ASN	0	0.020	-0.019	26.679	-0.350	-0.350	0.000	0.000	0.000	0.000
176	A	177	ALA	0	-0.014	0.007	26.925	-0.064	-0.064	0.000	0.000	0.000	0.000
177	A	178	ILE	0	0.000	0.002	28.493	-0.198	-0.198	0.000	0.000	0.000	0.000
178	A	179	GLY	0	-0.012	-0.001	31.860	-0.211	-0.211	0.000	0.000	0.000	0.000
179	A	180	VAL	0	-0.038	-0.032	27.432	-0.127	-0.127	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.029	-0.007	30.704	-0.100	-0.100	0.000	0.000	0.000	0.000
181	A	182	ILE	0	0.050	0.011	32.268	-0.177	-0.177	0.000	0.000	0.000	0.000
182	A	183	GLY	0	-0.010	0.014	34.558	-0.153	-0.153	0.000	0.000	0.000	0.000
183	A	184	GLY	0	-0.035	-0.027	33.397	-0.104	-0.104	0.000	0.000	0.000	0.000
184	A	185	LEU	0	-0.014	-0.028	34.363	-0.083	-0.083	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.908	-0.966	37.009	7.602	7.602	0.000	0.000	0.000	0.000
186	A	187	TRP	0	-0.100	-0.040	34.841	-0.195	-0.195	0.000	0.000	0.000	0.000
187	A	188	ASN	0	-0.043	-0.020	36.332	-0.133	-0.133	0.000	0.000	0.000	0.000
188	A	189	ASP	-1	-0.900	-0.923	40.273	7.230	7.230	0.000	0.000	0.000	0.000
189	A	190	ASN	0	0.021	-0.008	39.997	-0.213	-0.213	0.000	0.000	0.000	0.000
190	A	191	THR	0	-0.033	-0.005	42.904	-0.035	-0.035	0.000	0.000	0.000	0.000
191	A	192	VAL	0	-0.013	0.005	38.290	-0.011	-0.011	0.000	0.000	0.000	0.000
192	A	193	ARG	1	0.797	0.902	41.629	-7.328	-7.328	0.000	0.000	0.000	0.000
193	A	194	VAL	0	0.018	0.020	37.956	0.113	0.113	0.000	0.000	0.000	0.000
194	A	195	SER	0	-0.031	-0.053	40.768	-0.166	-0.166	0.000	0.000	0.000	0.000
195	A	196	GLU	-1	-0.801	-0.924	41.789	7.357	7.357	0.000	0.000	0.000	0.000
196	A	197	THR	0	-0.043	-0.039	40.685	0.053	0.053	0.000	0.000	0.000	0.000
197	A	198	LEU	0	0.103	0.037	35.792	0.123	0.123	0.000	0.000	0.000	0.000
198	A	199	GLN	0	-0.011	0.024	38.968	0.002	0.002	0.000	0.000	0.000	0.000
199	A	200	ARG	1	0.799	0.906	40.938	-7.326	-7.326	0.000	0.000	0.000	0.000
200	A	201	PHE	0	-0.083	-0.057	37.452	-0.094	-0.094	0.000	0.000	0.000	0.000
201	A	202	ALA	0	-0.004	0.018	35.346	0.130	0.130	0.000	0.000	0.000	0.000
202	A	203	TRP	0	-0.021	-0.013	34.803	0.272	0.272	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ASP)