FMO DATABASE

FMODB ID: V5M61

Calculation Name: 5CWB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CWB

Chain ID: A

ChEMBL ID:

UniProt ID:

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	194
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2265489.662254
FMO2-HF: Nuclear repulsion	2187900.467246
FMO2-HF: Total energy	-77589.195008
FMO2-MP2: Total energy	-77814.443699

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:5:ASP)

Summations of interaction energy for fragment #1(A:5: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.
106.316	109.514	0.029	-1.543	-1.684	0.007

Interaction energy analysis for fragmet #1(A:5:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.923 / q_NPA : -0.963

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	7	CYS	0	-0.082	-0.019	3.264	-10.059	-6.861	0.029	-1.543	-1.684	0.007
4	A	8	GLU	-1	-0.789	-0.868	4.826	22.599	22.599	0.000	0.000	0.000	0.000
5	A	9	GLU	-1	-0.816	-0.896	6.321	21.126	21.126	0.000	0.000	0.000	0.000
6	A	10	LYS	1	0.770	0.862	7.427	-24.699	-24.699	0.000	0.000	0.000	0.000
7	A	11	ALA	0	0.015	0.010	9.018	-2.365	-2.365	0.000	0.000	0.000	0.000
8	A	12	ARG	1	0.814	0.893	10.178	-24.603	-24.603	0.000	0.000	0.000	0.000
9	A	13	ARG	1	0.777	0.876	8.471	-28.081	-28.081	0.000	0.000	0.000	0.000
10	A	14	VAL	0	0.009	0.002	13.020	-1.286	-1.286	0.000	0.000	0.000	0.000
11	A	15	ALA	0	0.029	0.016	14.960	-1.262	-1.262	0.000	0.000	0.000	0.000
12	A	16	GLU	-1	-0.846	-0.913	16.521	15.817	15.817	0.000	0.000	0.000	0.000
13	A	17	LYS	1	0.758	0.880	17.528	-15.725	-15.725	0.000	0.000	0.000	0.000
14	A	18	VAL	0	0.054	0.031	19.252	-0.731	-0.731	0.000	0.000	0.000	0.000
15	A	19	GLU	-1	-0.806	-0.873	20.999	12.027	12.027	0.000	0.000	0.000	0.000
16	A	20	ARG	1	0.734	0.843	17.483	-15.879	-15.879	0.000	0.000	0.000	0.000
17	A	21	LEU	0	0.009	0.015	22.580	-0.472	-0.472	0.000	0.000	0.000	0.000
18	A	22	LYS	1	0.862	0.920	25.274	-11.118	-11.118	0.000	0.000	0.000	0.000
19	A	23	ARG	1	0.753	0.853	24.430	-12.010	-12.010	0.000	0.000	0.000	0.000
20	A	24	SER	0	-0.067	-0.037	28.112	-0.224	-0.224	0.000	0.000	0.000	0.000
21	A	25	GLY	0	-0.034	-0.017	29.990	-0.247	-0.247	0.000	0.000	0.000	0.000
22	A	26	THR	0	-0.079	-0.035	26.997	-0.209	-0.209	0.000	0.000	0.000	0.000
23	A	27	SER	0	-0.040	-0.053	29.697	0.064	0.064	0.000	0.000	0.000	0.000
24	A	28	GLU	-1	-0.859	-0.947	27.826	9.921	9.921	0.000	0.000	0.000	0.000
25	A	29	ASP	-1	-0.909	-0.950	26.909	10.560	10.560	0.000	0.000	0.000	0.000
26	A	30	GLU	-1	-0.868	-0.899	26.780	10.269	10.269	0.000	0.000	0.000	0.000
27	A	31	ILE	0	-0.044	-0.025	23.025	0.582	0.582	0.000	0.000	0.000	0.000
28	A	32	ALA	0	0.018	0.009	22.528	0.703	0.703	0.000	0.000	0.000	0.000
29	A	33	GLU	-1	-0.882	-0.920	22.288	11.789	11.789	0.000	0.000	0.000	0.000
30	A	34	GLU	-1	-0.751	-0.836	20.052	14.787	14.787	0.000	0.000	0.000	0.000
31	A	35	VAL	0	-0.008	-0.010	17.320	0.902	0.902	0.000	0.000	0.000	0.000
32	A	36	ALA	0	0.010	0.007	17.425	0.993	0.993	0.000	0.000	0.000	0.000
33	A	37	ARG	1	0.764	0.848	17.020	-14.817	-14.817	0.000	0.000	0.000	0.000
34	A	38	GLU	-1	-0.819	-0.925	14.439	18.753	18.753	0.000	0.000	0.000	0.000
35	A	39	ILE	0	0.013	0.008	13.521	1.646	1.646	0.000	0.000	0.000	0.000
36	A	40	SER	0	-0.006	-0.011	13.916	0.885	0.885	0.000	0.000	0.000	0.000
37	A	41	GLU	-1	-0.865	-0.917	12.899	19.665	19.665	0.000	0.000	0.000	0.000
38	A	42	VAL	0	-0.002	0.008	8.512	1.092	1.092	0.000	0.000	0.000	0.000
39	A	43	ILE	0	-0.001	-0.004	10.252	1.600	1.600	0.000	0.000	0.000	0.000
40	A	44	ARG	1	0.783	0.863	12.266	-14.986	-14.986	0.000	0.000	0.000	0.000
41	A	45	THR	0	0.019	0.000	8.867	0.251	0.251	0.000	0.000	0.000	0.000
42	A	46	LEU	0	-0.006	0.002	5.187	1.651	1.651	0.000	0.000	0.000	0.000
43	A	47	LYS	1	0.902	0.958	8.707	-16.718	-16.718	0.000	0.000	0.000	0.000
44	A	48	GLU	-1	-0.967	-0.987	12.049	18.287	18.287	0.000	0.000	0.000	0.000
45	A	49	SER	0	-0.088	-0.049	8.122	-0.023	-0.023	0.000	0.000	0.000	0.000
46	A	50	GLY	0	-0.042	-0.017	9.707	1.889	1.889	0.000	0.000	0.000	0.000
47	A	51	SER	0	-0.066	-0.035	7.423	2.203	2.203	0.000	0.000	0.000	0.000
48	A	52	SER	0	-0.046	-0.046	9.394	-1.548	-1.548	0.000	0.000	0.000	0.000
49	A	53	TYR	0	0.076	0.015	10.642	1.255	1.255	0.000	0.000	0.000	0.000
50	A	54	GLU	-1	-0.829	-0.890	11.610	21.961	21.961	0.000	0.000	0.000	0.000
51	A	55	VAL	0	-0.027	-0.005	5.598	0.648	0.648	0.000	0.000	0.000	0.000
52	A	56	ILE	0	0.002	0.004	8.150	1.240	1.240	0.000	0.000	0.000	0.000
53	A	57	CYS	0	-0.074	-0.034	9.939	0.359	0.359	0.000	0.000	0.000	0.000
54	A	58	GLH	0	-0.024	-0.041	9.312	-1.397	-1.397	0.000	0.000	0.000	0.000
55	A	60	VAL	0	0.035	0.004	8.202	-1.219	-1.219	0.000	0.000	0.000	0.000
56	A	61	ALA	0	-0.005	0.009	11.713	-1.258	-1.258	0.000	0.000	0.000	0.000
57	A	62	ARG	1	0.869	0.930	7.415	-29.518	-29.518	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.022	-0.020	9.326	-1.146	-1.146	0.000	0.000	0.000	0.000
59	A	64	VAL	0	0.028	0.008	12.363	-1.230	-1.230	0.000	0.000	0.000	0.000
60	A	65	ALA	0	-0.003	0.011	14.208	-1.120	-1.120	0.000	0.000	0.000	0.000
61	A	66	GLU	-1	-0.750	-0.884	12.828	17.402	17.402	0.000	0.000	0.000	0.000
62	A	67	ILE	0	-0.017	0.003	15.676	-0.934	-0.934	0.000	0.000	0.000	0.000
63	A	68	VAL	0	0.018	0.007	18.240	-0.852	-0.852	0.000	0.000	0.000	0.000
64	A	69	GLU	-1	-0.824	-0.895	17.690	15.282	15.282	0.000	0.000	0.000	0.000
65	A	70	ALA	0	-0.041	-0.023	19.243	-0.628	-0.628	0.000	0.000	0.000	0.000
66	A	71	LEU	0	0.001	0.023	21.027	-0.636	-0.636	0.000	0.000	0.000	0.000
67	A	72	LYS	1	0.832	0.906	23.564	-11.425	-11.425	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.816	0.900	17.493	-15.618	-15.618	0.000	0.000	0.000	0.000
69	A	74	SER	0	-0.072	-0.045	24.886	-0.383	-0.383	0.000	0.000	0.000	0.000
70	A	75	GLY	0	-0.045	-0.019	27.134	-0.337	-0.337	0.000	0.000	0.000	0.000
71	A	76	THR	0	-0.059	-0.027	26.879	-0.306	-0.306	0.000	0.000	0.000	0.000
72	A	77	SER	0	0.005	0.004	29.103	0.091	0.091	0.000	0.000	0.000	0.000
73	A	78	GLU	-1	-0.863	-0.958	29.490	9.804	9.804	0.000	0.000	0.000	0.000
74	A	79	ASP	-1	-0.893	-0.938	29.356	9.337	9.337	0.000	0.000	0.000	0.000
75	A	80	GLU	-1	-0.728	-0.842	27.756	10.645	10.645	0.000	0.000	0.000	0.000
76	A	81	ILE	0	-0.052	-0.037	24.117	0.483	0.483	0.000	0.000	0.000	0.000
77	A	82	ALA	0	0.002	0.001	25.335	0.477	0.477	0.000	0.000	0.000	0.000
78	A	83	GLU	-1	-0.752	-0.852	26.850	10.139	10.139	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.044	-0.012	22.263	0.377	0.377	0.000	0.000	0.000	0.000
80	A	85	VAL	0	-0.036	-0.031	20.887	0.544	0.544	0.000	0.000	0.000	0.000
81	A	86	ALA	0	-0.021	-0.001	22.525	0.391	0.391	0.000	0.000	0.000	0.000
82	A	87	ARG	1	0.848	0.896	23.920	-11.573	-11.573	0.000	0.000	0.000	0.000
83	A	88	VAL	0	-0.011	0.000	18.254	0.333	0.333	0.000	0.000	0.000	0.000
84	A	89	ILE	0	0.002	-0.001	19.332	0.490	0.490	0.000	0.000	0.000	0.000
85	A	90	SER	0	-0.003	-0.028	21.489	0.258	0.258	0.000	0.000	0.000	0.000
86	A	91	GLU	-1	-0.747	-0.835	20.079	12.452	12.452	0.000	0.000	0.000	0.000
87	A	92	VAL	0	-0.021	0.009	16.661	0.572	0.572	0.000	0.000	0.000	0.000
88	A	93	ILE	0	-0.021	-0.012	18.923	0.194	0.194	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.797	0.864	21.981	-11.675	-11.675	0.000	0.000	0.000	0.000
90	A	95	THR	0	-0.004	0.001	16.734	-0.067	-0.067	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.006	0.001	15.564	0.315	0.315	0.000	0.000	0.000	0.000
92	A	97	LYS	1	0.889	0.957	19.109	-12.146	-12.146	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.850	-0.883	20.562	13.746	13.746	0.000	0.000	0.000	0.000
94	A	99	SER	0	-0.070	-0.043	17.624	0.210	0.210	0.000	0.000	0.000	0.000
95	A	100	GLY	0	0.006	-0.012	19.724	0.358	0.358	0.000	0.000	0.000	0.000
96	A	101	SER	0	-0.037	-0.005	18.468	-0.118	-0.118	0.000	0.000	0.000	0.000
97	A	102	SER	0	-0.032	-0.037	21.192	-0.497	-0.497	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.042	-0.018	22.638	0.395	0.395	0.000	0.000	0.000	0.000
99	A	104	GLU	-1	-0.838	-0.893	22.468	13.195	13.195	0.000	0.000	0.000	0.000
100	A	105	VAL	0	0.000	0.004	17.519	0.364	0.364	0.000	0.000	0.000	0.000
101	A	106	ILE	0	-0.016	-0.005	19.066	0.603	0.603	0.000	0.000	0.000	0.000
102	A	107	CYS	0	-0.065	-0.025	20.450	0.541	0.541	0.000	0.000	0.000	0.000
103	A	108	GLU	-1	-0.812	-0.883	18.335	14.599	14.599	0.000	0.000	0.000	0.000
104	A	110	VAL	0	0.025	0.006	17.398	0.346	0.346	0.000	0.000	0.000	0.000
105	A	111	ALA	0	0.007	0.012	19.988	-0.082	-0.082	0.000	0.000	0.000	0.000
106	A	112	ARG	1	0.785	0.886	14.586	-18.176	-18.176	0.000	0.000	0.000	0.000
107	A	113	ILE	0	-0.018	-0.012	14.928	0.265	0.265	0.000	0.000	0.000	0.000
108	A	114	VAL	0	0.007	-0.007	17.073	-0.188	-0.188	0.000	0.000	0.000	0.000
109	A	115	ALA	0	-0.003	0.011	19.451	-0.471	-0.471	0.000	0.000	0.000	0.000
110	A	116	GLU	-1	-0.776	-0.865	12.933	21.648	21.648	0.000	0.000	0.000	0.000
111	A	117	ILE	0	-0.012	0.003	17.716	-0.071	-0.071	0.000	0.000	0.000	0.000
112	A	118	VAL	0	0.022	0.011	20.203	-0.446	-0.446	0.000	0.000	0.000	0.000
113	A	119	GLU	-1	-0.809	-0.903	18.242	15.531	15.531	0.000	0.000	0.000	0.000
114	A	120	ALA	0	-0.019	-0.011	18.164	-0.092	-0.092	0.000	0.000	0.000	0.000
115	A	121	LEU	0	-0.007	0.007	19.918	-0.340	-0.340	0.000	0.000	0.000	0.000
116	A	122	LYS	1	0.804	0.873	23.399	-11.043	-11.043	0.000	0.000	0.000	0.000
117	A	123	ARG	1	0.784	0.887	16.441	-16.551	-16.551	0.000	0.000	0.000	0.000
118	A	124	SER	0	-0.038	-0.028	22.190	-0.175	-0.175	0.000	0.000	0.000	0.000
119	A	125	GLY	0	-0.038	0.009	24.180	-0.378	-0.378	0.000	0.000	0.000	0.000
120	A	126	THR	0	-0.046	-0.057	26.818	-0.068	-0.068	0.000	0.000	0.000	0.000
121	A	127	SER	0	-0.055	-0.060	29.153	-0.160	-0.160	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.895	-0.964	31.087	8.961	8.961	0.000	0.000	0.000	0.000
123	A	129	ASP	-1	-0.768	-0.867	32.354	8.864	8.864	0.000	0.000	0.000	0.000
124	A	130	GLU	-1	-0.807	-0.853	28.298	10.682	10.682	0.000	0.000	0.000	0.000
125	A	131	ILE	0	-0.009	-0.008	26.947	0.356	0.356	0.000	0.000	0.000	0.000
126	A	132	ALA	0	-0.010	-0.007	29.053	0.200	0.200	0.000	0.000	0.000	0.000
127	A	133	GLU	-1	-0.795	-0.864	31.633	8.714	8.714	0.000	0.000	0.000	0.000
128	A	134	ILE	0	0.034	0.024	25.420	0.159	0.159	0.000	0.000	0.000	0.000
129	A	135	VAL	0	-0.029	-0.016	26.000	0.261	0.261	0.000	0.000	0.000	0.000
130	A	136	ALA	0	-0.020	-0.003	27.863	0.066	0.066	0.000	0.000	0.000	0.000
131	A	137	ARG	1	0.773	0.834	29.084	-10.115	-10.115	0.000	0.000	0.000	0.000
132	A	138	VAL	0	0.033	0.019	23.616	0.040	0.040	0.000	0.000	0.000	0.000
133	A	139	ILE	0	-0.011	-0.018	26.855	0.050	0.050	0.000	0.000	0.000	0.000
134	A	140	SER	0	-0.025	-0.059	28.445	-0.228	-0.228	0.000	0.000	0.000	0.000
135	A	141	GLU	-1	-0.779	-0.836	25.858	10.512	10.512	0.000	0.000	0.000	0.000
136	A	142	VAL	0	-0.020	0.010	24.690	-0.044	-0.044	0.000	0.000	0.000	0.000
137	A	143	ILE	0	-0.025	-0.013	27.370	-0.132	-0.132	0.000	0.000	0.000	0.000
138	A	144	ARG	1	0.849	0.918	30.997	-9.074	-9.074	0.000	0.000	0.000	0.000
139	A	145	THR	0	0.035	-0.004	25.688	-0.088	-0.088	0.000	0.000	0.000	0.000
140	A	146	LEU	0	-0.022	-0.010	26.402	0.047	0.047	0.000	0.000	0.000	0.000
141	A	147	LYS	1	0.789	0.901	29.438	-8.432	-8.432	0.000	0.000	0.000	0.000
142	A	148	GLU	-1	-0.880	-0.915	28.471	10.340	10.340	0.000	0.000	0.000	0.000
143	A	149	SER	0	-0.086	-0.049	27.978	0.040	0.040	0.000	0.000	0.000	0.000
144	A	150	GLY	0	0.001	-0.001	29.886	0.050	0.050	0.000	0.000	0.000	0.000
145	A	151	SER	0	-0.055	-0.020	30.000	0.018	0.018	0.000	0.000	0.000	0.000
146	A	152	SER	0	-0.049	-0.048	31.943	-0.163	-0.163	0.000	0.000	0.000	0.000
147	A	153	TYR	0	0.045	0.002	33.590	0.217	0.217	0.000	0.000	0.000	0.000
148	A	154	GLU	-1	-0.868	-0.924	34.808	8.553	8.553	0.000	0.000	0.000	0.000
149	A	155	VAL	0	0.068	0.041	28.761	0.149	0.149	0.000	0.000	0.000	0.000
150	A	156	ILE	0	-0.017	0.002	29.823	0.302	0.302	0.000	0.000	0.000	0.000
151	A	157	LYS	1	0.788	0.888	30.889	-8.223	-8.223	0.000	0.000	0.000	0.000
152	A	158	GLU	-1	-0.931	-0.967	29.243	10.156	10.156	0.000	0.000	0.000	0.000
153	A	160	VAL	0	0.013	0.001	26.876	0.270	0.270	0.000	0.000	0.000	0.000
154	A	161	GLN	0	-0.088	-0.050	28.735	-0.108	-0.108	0.000	0.000	0.000	0.000
155	A	162	ARG	1	0.805	0.872	22.083	-12.878	-12.878	0.000	0.000	0.000	0.000
156	A	163	ILE	0	0.011	-0.006	23.360	0.396	0.396	0.000	0.000	0.000	0.000
157	A	164	VAL	0	-0.015	-0.015	25.080	0.117	0.117	0.000	0.000	0.000	0.000
158	A	165	GLU	-1	-0.824	-0.885	26.422	11.066	11.066	0.000	0.000	0.000	0.000
159	A	166	GLU	-1	-0.732	-0.856	19.676	15.090	15.090	0.000	0.000	0.000	0.000
160	A	167	ILE	0	0.000	0.017	23.390	0.229	0.229	0.000	0.000	0.000	0.000
161	A	168	VAL	0	0.004	0.000	25.287	-0.134	-0.134	0.000	0.000	0.000	0.000
162	A	169	GLU	-1	-0.837	-0.915	24.185	10.988	10.988	0.000	0.000	0.000	0.000
163	A	170	ALA	0	0.012	0.018	22.005	0.097	0.097	0.000	0.000	0.000	0.000
164	A	171	LEU	0	0.005	0.012	23.388	-0.080	-0.080	0.000	0.000	0.000	0.000
165	A	172	LYS	1	0.851	0.909	26.752	-10.645	-10.645	0.000	0.000	0.000	0.000
166	A	173	ARG	1	0.735	0.847	19.941	-14.708	-14.708	0.000	0.000	0.000	0.000
167	A	174	SER	0	-0.069	-0.030	24.177	0.210	0.210	0.000	0.000	0.000	0.000
168	A	175	GLY	0	-0.048	-0.018	25.591	-0.296	-0.296	0.000	0.000	0.000	0.000
169	A	176	THR	0	-0.079	-0.036	28.145	-0.364	-0.364	0.000	0.000	0.000	0.000
170	A	177	SER	0	-0.008	-0.001	30.663	-0.189	-0.189	0.000	0.000	0.000	0.000
171	A	178	GLU	-1	-0.826	-0.931	34.006	9.083	9.083	0.000	0.000	0.000	0.000
172	A	179	ASP	-1	-0.848	-0.923	35.591	7.762	7.762	0.000	0.000	0.000	0.000
173	A	180	GLU	-1	-0.852	-0.900	31.294	9.657	9.657	0.000	0.000	0.000	0.000
174	A	181	ILE	0	0.019	0.002	30.476	0.151	0.151	0.000	0.000	0.000	0.000
175	A	182	ASN	0	-0.085	-0.065	32.870	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	183	GLU	-1	-0.833	-0.868	36.009	7.723	7.723	0.000	0.000	0.000	0.000
177	A	184	ILE	0	0.071	0.043	29.946	0.001	0.001	0.000	0.000	0.000	0.000
178	A	185	VAL	0	-0.031	-0.019	32.122	0.027	0.027	0.000	0.000	0.000	0.000
179	A	186	ARG	1	0.679	0.806	34.088	-7.944	-7.944	0.000	0.000	0.000	0.000
180	A	187	ARG	1	0.748	0.829	34.947	-8.773	-8.773	0.000	0.000	0.000	0.000
181	A	188	VAL	0	0.050	0.023	30.495	-0.073	-0.073	0.000	0.000	0.000	0.000
182	A	189	LYS	1	0.929	0.951	33.707	-8.903	-8.903	0.000	0.000	0.000	0.000
183	A	190	SER	0	-0.043	-0.016	35.879	-0.165	-0.165	0.000	0.000	0.000	0.000
184	A	191	GLU	-1	-0.756	-0.819	32.986	8.629	8.629	0.000	0.000	0.000	0.000
185	A	192	VAL	0	0.002	0.011	32.479	-0.071	-0.071	0.000	0.000	0.000	0.000
186	A	193	GLU	-1	-0.814	-0.911	35.158	8.085	8.085	0.000	0.000	0.000	0.000
187	A	194	ARG	1	0.838	0.932	38.543	-7.862	-7.862	0.000	0.000	0.000	0.000
188	A	195	THR	0	0.054	0.031	33.628	-0.237	-0.237	0.000	0.000	0.000	0.000
189	A	196	LEU	0	-0.027	-0.005	35.280	-0.040	-0.040	0.000	0.000	0.000	0.000
190	A	197	LYS	1	0.855	0.913	37.772	-7.465	-7.465	0.000	0.000	0.000	0.000
191	A	198	GLU	-1	-0.839	-0.910	38.653	7.786	7.786	0.000	0.000	0.000	0.000
192	A	199	SER	0	-0.028	-0.018	36.543	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	200	GLY	0	0.010	0.018	38.762	0.065	0.065	0.000	0.000	0.000	0.000
194	A	201	SER	0	-0.017	-0.011	40.525	0.072	0.072	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ASP)