FMO DATABASE

FMODB ID: 1N64Z

Calculation Name: 5V89-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5V89

Chain ID: A

ChEMBL ID:

UniProt ID: Q13616

Base Structure: X-ray

Registration Date: 2023-09-21

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	190
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2202470.698429
FMO2-HF: Nuclear repulsion	2122795.894911
FMO2-HF: Total energy	-79674.803518
FMO2-MP2: Total energy	-79904.296879

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:101:SER)

Summations of interaction energy for fragment #1(A:101:SER)

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.
-0.511	1.132	-0.016	-0.812	-0.814	-0.001

Interaction energy analysis for fragmet #1(A:101:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.012

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	103	SER	0	0.070	0.032	3.869	-0.391	1.252	-0.016	-0.812	-0.814	-0.001
4	A	104	LYS	1	0.791	0.886	5.979	0.656	0.656	0.000	0.000	0.000	0.000
5	A	105	ARG	1	0.887	0.928	7.505	-0.533	-0.533	0.000	0.000	0.000	0.000
6	A	106	CYS	0	-0.013	-0.007	7.780	0.095	0.095	0.000	0.000	0.000	0.000
7	A	107	LEU	0	-0.002	0.006	9.648	0.048	0.048	0.000	0.000	0.000	0.000
8	A	108	GLU	-1	-0.810	-0.896	12.009	-0.027	-0.027	0.000	0.000	0.000	0.000
9	A	109	TRP	0	0.002	-0.004	11.501	0.026	0.026	0.000	0.000	0.000	0.000
10	A	110	PHE	0	-0.014	0.002	13.783	0.016	0.016	0.000	0.000	0.000	0.000
11	A	111	TYR	0	-0.027	-0.051	15.613	0.009	0.009	0.000	0.000	0.000	0.000
12	A	112	GLU	-1	-0.939	-0.954	17.310	0.035	0.035	0.000	0.000	0.000	0.000
13	A	113	TYR	0	-0.096	-0.073	16.891	0.020	0.020	0.000	0.000	0.000	0.000
14	A	114	ALA	0	0.014	0.008	19.935	0.004	0.004	0.000	0.000	0.000	0.000
15	A	115	GLY	0	0.013	0.022	21.694	0.004	0.004	0.000	0.000	0.000	0.000
16	A	116	THR	0	-0.075	-0.047	23.860	0.007	0.007	0.000	0.000	0.000	0.000
17	A	117	ASP	-1	-0.910	-0.958	23.547	-0.162	-0.162	0.000	0.000	0.000	0.000
18	A	118	ASP	-1	-0.861	-0.916	19.376	-0.321	-0.321	0.000	0.000	0.000	0.000
19	A	119	VAL	0	-0.040	-0.042	20.547	-0.028	-0.028	0.000	0.000	0.000	0.000
20	A	120	VAL	0	0.011	0.030	19.332	0.017	0.017	0.000	0.000	0.000	0.000
21	A	121	GLY	0	0.063	0.021	22.263	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	122	PRO	0	-0.002	-0.014	25.663	0.006	0.006	0.000	0.000	0.000	0.000
23	A	123	GLU	-1	-0.889	-0.931	27.419	-0.043	-0.043	0.000	0.000	0.000	0.000
24	A	124	GLY	0	0.023	0.017	24.147	0.009	0.009	0.000	0.000	0.000	0.000
25	A	125	MET	0	-0.038	-0.025	21.896	0.008	0.008	0.000	0.000	0.000	0.000
26	A	126	GLU	-1	-0.916	-0.955	24.215	-0.020	-0.020	0.000	0.000	0.000	0.000
27	A	127	LYS	1	0.851	0.926	20.703	0.011	0.011	0.000	0.000	0.000	0.000
28	A	128	PHE	0	-0.009	-0.015	16.742	0.013	0.013	0.000	0.000	0.000	0.000
29	A	129	CYS	0	-0.077	-0.042	21.518	0.014	0.014	0.000	0.000	0.000	0.000
30	A	130	GLU	-1	-0.906	-0.948	23.967	0.036	0.036	0.000	0.000	0.000	0.000
31	A	131	ASP	-1	-0.789	-0.860	20.174	0.049	0.049	0.000	0.000	0.000	0.000
32	A	132	ILE	0	-0.085	-0.049	18.546	0.033	0.033	0.000	0.000	0.000	0.000
33	A	133	GLY	0	-0.067	-0.028	21.186	0.015	0.015	0.000	0.000	0.000	0.000
34	A	134	VAL	0	-0.100	-0.059	24.093	0.002	0.002	0.000	0.000	0.000	0.000
35	A	135	GLU	-1	-0.866	-0.928	26.477	0.007	0.007	0.000	0.000	0.000	0.000
36	A	136	PRO	0	0.036	-0.017	26.839	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	137	GLU	-1	-0.888	-0.916	27.865	-0.034	-0.034	0.000	0.000	0.000	0.000
38	A	138	ASN	0	0.019	-0.002	26.877	0.008	0.008	0.000	0.000	0.000	0.000
39	A	139	VAL	0	0.038	0.013	26.952	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	140	VAL	0	-0.028	-0.015	21.602	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	141	MET	0	0.038	0.029	21.989	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	142	LEU	0	0.006	0.012	22.978	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	143	VAL	0	-0.031	-0.016	20.900	-0.017	-0.017	0.000	0.000	0.000	0.000
44	A	144	LEU	0	0.007	-0.001	16.458	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	145	ALA	0	0.034	0.015	18.721	-0.030	-0.030	0.000	0.000	0.000	0.000
46	A	146	TRP	0	-0.029	-0.006	20.549	-0.026	-0.026	0.000	0.000	0.000	0.000
47	A	147	LYS	1	0.894	0.950	15.859	0.102	0.102	0.000	0.000	0.000	0.000
48	A	148	LEU	0	-0.045	-0.017	15.197	-0.049	-0.049	0.000	0.000	0.000	0.000
49	A	149	ASP	-1	-0.930	-0.946	17.196	-0.313	-0.313	0.000	0.000	0.000	0.000
50	A	150	ALA	0	0.004	0.023	20.113	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	151	GLN	0	-0.056	-0.042	21.699	0.033	0.033	0.000	0.000	0.000	0.000
52	A	152	ASN	0	-0.055	-0.022	24.975	0.020	0.020	0.000	0.000	0.000	0.000
53	A	153	MET	0	0.018	0.004	25.871	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	154	GLY	0	-0.002	-0.001	26.313	0.005	0.005	0.000	0.000	0.000	0.000
55	A	155	TYR	0	-0.046	-0.028	24.333	0.005	0.005	0.000	0.000	0.000	0.000
56	A	156	PHE	0	-0.018	-0.011	18.694	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	157	THR	0	0.001	-0.028	19.877	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	158	LEU	0	0.005	0.002	14.883	-0.029	-0.029	0.000	0.000	0.000	0.000
59	A	159	GLN	0	-0.016	-0.020	14.753	-0.123	-0.123	0.000	0.000	0.000	0.000
60	A	160	GLU	-1	-0.772	-0.844	14.987	-0.299	-0.299	0.000	0.000	0.000	0.000
61	A	161	TRP	0	0.047	0.022	12.346	0.000	0.000	0.000	0.000	0.000	0.000
62	A	162	LEU	0	-0.007	0.002	8.757	-0.034	-0.034	0.000	0.000	0.000	0.000
63	A	163	LYS	1	0.856	0.930	10.168	0.260	0.260	0.000	0.000	0.000	0.000
64	A	164	GLY	0	0.044	0.029	11.599	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	165	MET	0	-0.016	0.009	10.604	0.087	0.087	0.000	0.000	0.000	0.000
66	A	166	THR	0	-0.035	-0.031	5.659	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	167	SER	0	-0.122	-0.065	7.980	0.198	0.198	0.000	0.000	0.000	0.000
68	A	168	LEU	0	-0.014	-0.008	10.688	0.102	0.102	0.000	0.000	0.000	0.000
69	A	169	GLN	0	-0.032	-0.006	6.834	0.392	0.392	0.000	0.000	0.000	0.000
70	A	170	CYS	0	-0.046	-0.011	7.642	0.347	0.347	0.000	0.000	0.000	0.000
71	A	171	ASP	-1	-0.748	-0.868	6.853	0.497	0.497	0.000	0.000	0.000	0.000
72	A	172	THR	0	-0.006	-0.023	8.946	0.001	0.001	0.000	0.000	0.000	0.000
73	A	173	THR	0	0.094	0.051	12.285	0.002	0.002	0.000	0.000	0.000	0.000
74	A	174	GLU	-1	-0.847	-0.914	13.691	0.519	0.519	0.000	0.000	0.000	0.000
75	A	175	LYS	1	0.834	0.919	6.917	-1.349	-1.349	0.000	0.000	0.000	0.000
76	A	176	LEU	0	0.047	0.025	13.442	-0.017	-0.017	0.000	0.000	0.000	0.000
77	A	177	ARG	1	0.863	0.931	15.101	-0.134	-0.134	0.000	0.000	0.000	0.000
78	A	178	ASN	0	-0.062	-0.032	15.999	-0.038	-0.038	0.000	0.000	0.000	0.000
79	A	179	THR	0	-0.029	-0.018	14.137	0.017	0.017	0.000	0.000	0.000	0.000
80	A	180	LEU	0	0.001	0.007	16.790	-0.040	-0.040	0.000	0.000	0.000	0.000
81	A	181	ASP	-1	-0.823	-0.906	20.086	0.077	0.077	0.000	0.000	0.000	0.000
82	A	182	TYR	0	0.004	0.008	15.699	-0.022	-0.022	0.000	0.000	0.000	0.000
83	A	183	LEU	0	0.014	0.015	17.227	-0.026	-0.026	0.000	0.000	0.000	0.000
84	A	184	ARG	1	0.897	0.920	20.360	-0.083	-0.083	0.000	0.000	0.000	0.000
85	A	185	SER	0	-0.075	-0.045	21.603	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	186	PHE	0	0.020	0.000	18.689	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	187	LEU	0	-0.033	-0.009	24.325	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	188	ASN	0	-0.037	-0.019	26.941	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	189	ASP	-1	-0.769	-0.846	27.153	-0.047	-0.047	0.000	0.000	0.000	0.000
90	A	190	SER	0	0.023	0.005	29.148	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	191	THR	0	-0.022	-0.020	28.423	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	192	ASN	0	-0.015	-0.046	23.801	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	193	PHE	0	0.029	0.034	26.812	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	194	LYS	1	0.825	0.899	29.045	0.054	0.054	0.000	0.000	0.000	0.000
95	A	195	LEU	0	-0.053	-0.023	25.468	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	196	ILE	0	0.034	0.020	24.015	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	197	TYR	0	0.011	-0.018	27.125	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	198	ARG	1	0.852	0.901	30.809	0.069	0.069	0.000	0.000	0.000	0.000
99	A	199	TYR	0	-0.029	-0.025	23.706	0.005	0.005	0.000	0.000	0.000	0.000
100	A	200	ALA	0	0.021	0.006	28.468	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	201	PHE	0	-0.017	-0.001	29.345	0.000	0.000	0.000	0.000	0.000	0.000
102	A	202	ASP	-1	-0.815	-0.919	29.650	-0.106	-0.106	0.000	0.000	0.000	0.000
103	A	203	PHE	0	0.025	0.028	24.310	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	204	ALA	0	0.042	0.012	28.490	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	205	ARG	1	0.768	0.915	31.418	0.112	0.112	0.000	0.000	0.000	0.000
106	A	206	GLU	-1	-0.820	-0.908	32.805	-0.081	-0.081	0.000	0.000	0.000	0.000
107	A	207	LYS	1	0.866	0.904	33.252	0.107	0.107	0.000	0.000	0.000	0.000
108	A	208	ASP	-1	-0.864	-0.916	34.740	-0.095	-0.095	0.000	0.000	0.000	0.000
109	A	209	GLN	0	-0.009	0.009	37.572	0.005	0.005	0.000	0.000	0.000	0.000
110	A	210	ARG	1	0.869	0.912	37.646	0.083	0.083	0.000	0.000	0.000	0.000
111	A	211	SER	0	-0.018	-0.017	39.227	0.002	0.002	0.000	0.000	0.000	0.000
112	A	212	LEU	0	0.018	0.044	34.407	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	213	ASP	-1	-0.713	-0.851	38.260	-0.041	-0.041	0.000	0.000	0.000	0.000
114	A	214	ILE	0	-0.001	-0.007	39.877	0.000	0.000	0.000	0.000	0.000	0.000
115	A	215	ASN	0	-0.026	-0.030	40.577	0.005	0.005	0.000	0.000	0.000	0.000
116	A	216	THR	0	0.042	0.007	34.517	0.001	0.001	0.000	0.000	0.000	0.000
117	A	217	ALA	0	-0.032	-0.018	36.243	0.000	0.000	0.000	0.000	0.000	0.000
118	A	218	LYS	1	0.812	0.903	37.743	0.027	0.027	0.000	0.000	0.000	0.000
119	A	219	CYS	0	-0.036	-0.018	35.023	0.004	0.004	0.000	0.000	0.000	0.000
120	A	220	MET	0	0.017	0.005	30.318	0.002	0.002	0.000	0.000	0.000	0.000
121	A	221	LEU	0	-0.005	-0.005	33.797	0.001	0.001	0.000	0.000	0.000	0.000
122	A	222	GLY	0	0.026	0.014	36.462	0.003	0.003	0.000	0.000	0.000	0.000
123	A	223	LEU	0	-0.069	-0.032	30.224	0.004	0.004	0.000	0.000	0.000	0.000
124	A	224	LEU	0	-0.052	-0.016	29.510	0.003	0.003	0.000	0.000	0.000	0.000
125	A	225	LEU	0	0.014	-0.013	32.779	0.003	0.003	0.000	0.000	0.000	0.000
126	A	226	GLY	0	0.024	0.017	36.233	0.003	0.003	0.000	0.000	0.000	0.000
127	A	227	LYS	1	0.855	0.921	33.879	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	228	ILE	0	-0.018	-0.004	33.315	0.004	0.004	0.000	0.000	0.000	0.000
129	A	229	TRP	0	0.046	0.036	36.948	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	230	PRO	0	0.000	-0.011	40.108	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	231	LEU	0	0.049	0.038	43.344	0.001	0.001	0.000	0.000	0.000	0.000
132	A	232	PHE	0	-0.003	0.023	39.827	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	233	PRO	0	0.003	-0.004	42.589	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	234	VAL	0	0.043	0.023	44.626	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	235	PHE	0	0.016	0.017	42.014	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	236	HIS	0	-0.048	-0.038	42.605	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	237	GLN	0	0.007	-0.004	44.504	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	238	PHE	0	0.000	0.006	47.680	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	239	LEU	0	0.001	-0.002	43.116	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	240	GLU	-1	-0.827	-0.884	44.318	-0.022	-0.022	0.000	0.000	0.000	0.000
141	A	241	GLN	0	-0.064	-0.017	47.723	0.001	0.001	0.000	0.000	0.000	0.000
142	A	242	SER	0	-0.057	-0.016	48.321	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	243	LYS	1	0.860	0.895	50.841	0.029	0.029	0.000	0.000	0.000	0.000
144	A	244	TYR	0	-0.048	-0.046	46.632	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	245	LYS	1	0.873	0.916	46.300	0.031	0.031	0.000	0.000	0.000	0.000
146	A	246	VAL	0	-0.012	0.007	42.837	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	247	ILE	0	0.006	0.013	40.186	0.002	0.002	0.000	0.000	0.000	0.000
148	A	248	ASN	0	0.039	0.011	40.141	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	249	LYS	1	0.872	0.919	32.834	0.097	0.097	0.000	0.000	0.000	0.000
150	A	250	ASP	-1	-0.850	-0.926	38.724	-0.054	-0.054	0.000	0.000	0.000	0.000
151	A	251	GLN	0	0.052	0.031	41.353	0.000	0.000	0.000	0.000	0.000	0.000
152	A	252	TRP	0	-0.005	-0.001	33.192	0.003	0.003	0.000	0.000	0.000	0.000
153	A	253	CYS	0	-0.090	-0.046	36.880	0.000	0.000	0.000	0.000	0.000	0.000
154	A	254	ASN	0	0.002	-0.017	38.376	0.003	0.003	0.000	0.000	0.000	0.000
155	A	255	VAL	0	0.033	0.028	39.458	0.003	0.003	0.000	0.000	0.000	0.000
156	A	256	LEU	0	-0.027	0.009	34.379	0.003	0.003	0.000	0.000	0.000	0.000
157	A	257	GLU	-1	-0.739	-0.844	37.470	-0.050	-0.050	0.000	0.000	0.000	0.000
158	A	258	PHE	0	0.070	0.056	40.605	0.003	0.003	0.000	0.000	0.000	0.000
159	A	259	SER	0	-0.081	-0.065	39.109	0.003	0.003	0.000	0.000	0.000	0.000
160	A	260	ARG	1	0.806	0.903	32.816	0.041	0.041	0.000	0.000	0.000	0.000
161	A	261	THR	0	-0.074	-0.053	40.809	0.001	0.001	0.000	0.000	0.000	0.000
162	A	262	ILE	0	-0.027	0.020	44.390	0.001	0.001	0.000	0.000	0.000	0.000
163	A	263	ASN	0	-0.036	-0.025	46.182	0.001	0.001	0.000	0.000	0.000	0.000
164	A	264	LEU	0	-0.003	-0.028	44.310	0.000	0.000	0.000	0.000	0.000	0.000
165	A	265	ASP	-1	-0.812	-0.876	48.320	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	266	LEU	0	-0.027	-0.017	49.394	0.000	0.000	0.000	0.000	0.000	0.000
167	A	267	SER	0	-0.072	-0.053	51.900	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	268	ASN	0	-0.049	-0.031	48.550	0.001	0.001	0.000	0.000	0.000	0.000
169	A	269	TYR	0	-0.061	-0.065	48.913	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	270	ASP	-1	-0.893	-0.953	52.406	-0.025	-0.025	0.000	0.000	0.000	0.000
171	A	271	GLU	-1	-0.891	-0.947	53.424	-0.020	-0.020	0.000	0.000	0.000	0.000
172	A	272	ASP	-1	-0.956	-0.956	55.880	-0.024	-0.024	0.000	0.000	0.000	0.000
173	A	273	GLY	0	-0.013	0.010	52.427	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	274	ALA	0	-0.080	-0.051	49.423	0.000	0.000	0.000	0.000	0.000	0.000
175	A	275	TRP	0	0.003	0.006	44.377	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	276	PRO	0	-0.023	-0.014	45.037	0.000	0.000	0.000	0.000	0.000	0.000
177	A	277	VAL	0	0.063	0.029	48.359	0.001	0.001	0.000	0.000	0.000	0.000
178	A	278	LEU	0	-0.077	-0.024	45.301	0.002	0.002	0.000	0.000	0.000	0.000
179	A	279	LEU	0	-0.029	-0.024	44.505	0.002	0.002	0.000	0.000	0.000	0.000
180	A	280	ASP	-1	-0.732	-0.839	48.746	-0.028	-0.028	0.000	0.000	0.000	0.000
181	A	281	GLU	-1	-0.748	-0.847	51.858	-0.028	-0.028	0.000	0.000	0.000	0.000
182	A	282	PHE	0	-0.034	-0.011	47.216	0.002	0.002	0.000	0.000	0.000	0.000
183	A	283	VAL	0	0.035	0.011	50.612	0.002	0.002	0.000	0.000	0.000	0.000
184	A	284	GLU	-1	-0.941	-0.965	52.839	-0.019	-0.019	0.000	0.000	0.000	0.000
185	A	285	TRP	0	-0.041	-0.037	51.265	0.002	0.002	0.000	0.000	0.000	0.000
186	A	286	TYR	0	-0.030	-0.026	51.404	0.002	0.002	0.000	0.000	0.000	0.000
187	A	287	LYS	1	0.879	0.923	54.056	0.018	0.018	0.000	0.000	0.000	0.000
188	A	288	ASP	-1	-0.857	-0.911	57.226	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	289	LYS	1	0.791	0.892	55.320	0.015	0.015	0.000	0.000	0.000	0.000
190	A	290	GLN	0	-0.139	-0.047	54.590	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:101:SER)