FMO DATABASE

FMODB ID: 3JG3L

Calculation Name: 3P01-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3P01

Chain ID: A

ChEMBL ID:

UniProt ID: Q8YLP5

Base Structure: X-ray

Registration Date: 2023-09-23

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	178
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1761548.453114
FMO2-HF: Nuclear repulsion	1692935.370863
FMO2-HF: Total energy	-68613.082252
FMO2-MP2: Total energy	-68813.43513

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:137:GLN)

Summations of interaction energy for fragment #1(A:137:GLN)

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.
-6.623	0.434	2.964	-3.935	-6.089	0.01

Interaction energy analysis for fragmet #1(A:137:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.069 / q_NPA : 0.032

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	139	ALA	0	0.015	0.013	2.445	-4.840	0.082	2.672	-3.148	-4.448	0.013
4	A	140	ALA	0	-0.009	-0.008	2.699	-2.399	-0.575	0.292	-0.748	-1.368	-0.003
5	A	141	GLU	-1	-0.816	-0.867	4.179	-0.896	-0.585	0.000	-0.039	-0.273	0.000
6	A	142	THR	0	0.010	-0.002	6.346	0.985	0.985	0.000	0.000	0.000	0.000
7	A	143	TYR	0	-0.002	-0.001	7.374	0.230	0.230	0.000	0.000	0.000	0.000
8	A	144	ASP	-1	-0.797	-0.893	8.833	-0.985	-0.985	0.000	0.000	0.000	0.000
9	A	145	LEU	0	0.016	0.003	10.719	0.212	0.212	0.000	0.000	0.000	0.000
10	A	146	LEU	0	0.003	0.013	11.986	0.124	0.124	0.000	0.000	0.000	0.000
11	A	147	LYS	1	0.818	0.907	13.104	0.997	0.997	0.000	0.000	0.000	0.000
12	A	148	GLN	0	0.008	0.010	13.964	0.036	0.036	0.000	0.000	0.000	0.000
13	A	149	ARG	1	0.896	0.935	16.434	0.257	0.257	0.000	0.000	0.000	0.000
14	A	150	THR	0	-0.022	-0.022	17.235	0.025	0.025	0.000	0.000	0.000	0.000
15	A	151	GLU	-1	-0.743	-0.809	19.361	-0.289	-0.289	0.000	0.000	0.000	0.000
16	A	152	GLU	-1	-0.834	-0.907	20.073	-0.232	-0.232	0.000	0.000	0.000	0.000
17	A	153	LEU	0	-0.028	-0.013	22.195	0.027	0.027	0.000	0.000	0.000	0.000
18	A	154	ARG	1	0.852	0.895	23.552	0.290	0.290	0.000	0.000	0.000	0.000
19	A	155	ARG	1	0.858	0.906	22.816	0.309	0.309	0.000	0.000	0.000	0.000
20	A	156	ALA	0	0.010	0.006	26.789	0.015	0.015	0.000	0.000	0.000	0.000
21	A	157	ASN	0	-0.007	-0.017	27.061	0.026	0.026	0.000	0.000	0.000	0.000
22	A	158	ALA	0	0.001	0.008	29.728	0.010	0.010	0.000	0.000	0.000	0.000
23	A	159	GLN	0	0.010	0.005	30.724	0.009	0.009	0.000	0.000	0.000	0.000
24	A	160	MET	0	0.022	0.007	32.761	0.010	0.010	0.000	0.000	0.000	0.000
25	A	161	SER	0	-0.004	0.013	34.032	0.008	0.008	0.000	0.000	0.000	0.000
26	A	162	LEU	0	0.012	0.022	35.774	0.006	0.006	0.000	0.000	0.000	0.000
27	A	163	LEU	0	-0.004	-0.016	36.759	0.007	0.007	0.000	0.000	0.000	0.000
28	A	164	THR	0	-0.036	-0.025	37.621	0.009	0.009	0.000	0.000	0.000	0.000
29	A	165	VAL	0	0.000	0.000	39.705	0.005	0.005	0.000	0.000	0.000	0.000
30	A	166	LEU	0	0.018	0.009	41.693	0.005	0.005	0.000	0.000	0.000	0.000
31	A	167	VAL	0	-0.002	0.022	43.356	0.005	0.005	0.000	0.000	0.000	0.000
32	A	168	GLN	0	-0.028	-0.026	41.907	0.000	0.000	0.000	0.000	0.000	0.000
33	A	169	VAL	0	0.020	0.012	45.826	0.003	0.003	0.000	0.000	0.000	0.000
34	A	170	THR	0	-0.012	-0.027	47.747	0.002	0.002	0.000	0.000	0.000	0.000
35	A	171	GLN	0	-0.079	-0.039	48.523	0.004	0.004	0.000	0.000	0.000	0.000
36	A	172	ALA	0	-0.031	-0.008	50.007	0.002	0.002	0.000	0.000	0.000	0.000
37	A	173	SER	0	-0.040	-0.011	51.793	0.000	0.000	0.000	0.000	0.000	0.000
38	A	174	ASN	0	-0.044	-0.036	54.164	0.004	0.004	0.000	0.000	0.000	0.000
39	A	175	SER	0	-0.030	-0.028	56.938	0.001	0.001	0.000	0.000	0.000	0.000
40	A	176	LEU	0	0.057	0.018	55.612	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	177	GLU	-1	-0.859	-0.924	55.389	-0.047	-0.047	0.000	0.000	0.000	0.000
42	A	178	ALA	0	-0.040	-0.018	55.290	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	179	ILE	0	0.022	0.034	50.317	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	180	LEU	0	-0.021	-0.004	50.352	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	181	THR	0	0.049	0.017	49.895	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	182	PRO	0	0.014	0.023	47.641	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	183	ILE	0	0.038	0.027	45.793	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	184	ALA	0	0.022	0.008	44.883	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	185	THR	0	-0.026	-0.033	43.879	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	186	ALA	0	-0.013	0.002	41.757	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	187	PHE	0	-0.005	-0.019	40.285	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	188	ALA	0	0.015	-0.007	39.794	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	189	GLU	-1	-0.874	-0.925	38.254	-0.140	-0.140	0.000	0.000	0.000	0.000
54	A	190	SER	0	-0.080	-0.046	35.777	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	191	PHE	0	-0.042	-0.028	34.867	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	192	ALA	0	-0.011	0.012	34.875	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	193	VAL	0	-0.046	0.017	36.811	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	194	ASN	0	0.010	0.014	39.887	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	195	ALA	0	-0.002	-0.013	42.393	0.004	0.004	0.000	0.000	0.000	0.000
60	A	196	CYS	0	-0.061	-0.016	43.867	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	197	ILE	0	0.014	0.008	45.767	0.003	0.003	0.000	0.000	0.000	0.000
62	A	198	LEU	0	0.010	0.013	48.786	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	199	GLN	0	0.018	0.004	50.388	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	200	MET	0	-0.018	-0.003	52.949	0.001	0.001	0.000	0.000	0.000	0.000
65	A	201	LEU	0	0.019	0.010	54.648	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	202	GLU	-1	-0.878	-0.903	58.108	-0.042	-0.042	0.000	0.000	0.000	0.000
67	A	203	GLY	0	-0.012	-0.016	61.749	0.000	0.000	0.000	0.000	0.000	0.000
68	A	204	GLN	0	-0.021	-0.018	58.728	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	205	THR	0	-0.005	0.009	59.459	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	206	LEU	0	-0.028	-0.006	54.717	0.000	0.000	0.000	0.000	0.000	0.000
71	A	207	SER	0	-0.022	-0.030	58.557	0.001	0.001	0.000	0.000	0.000	0.000
72	A	208	THR	0	0.012	-0.007	59.061	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	209	ILE	0	-0.005	0.004	57.558	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	210	GLN	0	-0.004	-0.014	54.389	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	211	GLY	0	0.018	0.014	52.368	0.002	0.002	0.000	0.000	0.000	0.000
76	A	212	PHE	0	-0.042	-0.031	49.575	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	213	TYR	0	-0.032	-0.029	42.114	0.003	0.003	0.000	0.000	0.000	0.000
78	A	214	SER	0	0.006	-0.008	46.109	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	215	GLN	0	0.000	0.002	39.419	0.000	0.000	0.000	0.000	0.000	0.000
80	A	216	GLN	0	-0.070	-0.031	45.001	0.003	0.003	0.000	0.000	0.000	0.000
81	A	217	GLY	0	0.003	0.004	48.112	0.002	0.002	0.000	0.000	0.000	0.000
82	A	218	THR	0	-0.061	-0.045	51.397	0.005	0.005	0.000	0.000	0.000	0.000
83	A	219	VAL	0	0.020	0.020	50.445	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	220	ASN	0	-0.029	-0.023	51.733	0.006	0.006	0.000	0.000	0.000	0.000
85	A	221	ASN	0	-0.033	-0.038	52.368	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	222	TRP	0	0.018	0.007	48.607	0.004	0.004	0.000	0.000	0.000	0.000
87	A	223	LEU	0	0.039	0.010	50.007	0.000	0.000	0.000	0.000	0.000	0.000
88	A	224	ASN	0	0.001	-0.001	53.830	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	225	GLN	0	-0.048	-0.019	56.230	0.000	0.000	0.000	0.000	0.000	0.000
90	A	226	ASP	-1	-0.706	-0.811	50.259	-0.085	-0.085	0.000	0.000	0.000	0.000
91	A	227	PRO	0	-0.008	-0.006	51.454	0.002	0.002	0.000	0.000	0.000	0.000
92	A	228	LEU	0	-0.018	0.006	44.877	0.002	0.002	0.000	0.000	0.000	0.000
93	A	229	THR	0	0.022	-0.035	49.484	0.001	0.001	0.000	0.000	0.000	0.000
94	A	230	ASN	0	-0.034	-0.010	51.244	0.004	0.004	0.000	0.000	0.000	0.000
95	A	231	GLU	-1	-0.868	-0.920	49.059	-0.071	-0.071	0.000	0.000	0.000	0.000
96	A	232	ALA	0	-0.008	0.015	48.754	0.002	0.002	0.000	0.000	0.000	0.000
97	A	233	ILE	0	-0.005	-0.020	50.303	0.003	0.003	0.000	0.000	0.000	0.000
98	A	234	ALA	0	-0.028	0.002	53.800	0.003	0.003	0.000	0.000	0.000	0.000
99	A	235	THR	0	-0.059	-0.055	50.002	0.002	0.002	0.000	0.000	0.000	0.000
100	A	236	GLY	0	-0.019	-0.009	50.762	0.001	0.001	0.000	0.000	0.000	0.000
101	A	237	GLN	0	-0.034	-0.019	45.274	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	238	ILE	0	-0.015	-0.014	40.226	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	239	GLN	0	-0.011	0.010	44.301	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	240	VAL	0	-0.013	-0.014	37.971	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	241	ALA	0	0.042	0.035	41.455	0.001	0.001	0.000	0.000	0.000	0.000
106	A	242	ALA	0	0.007	-0.009	36.408	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	243	ASN	0	0.002	-0.032	36.861	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	244	ILE	0	0.067	0.045	39.861	0.003	0.003	0.000	0.000	0.000	0.000
109	A	245	ALA	0	-0.017	0.000	42.048	0.004	0.004	0.000	0.000	0.000	0.000
110	A	246	LYS	1	0.879	0.930	36.601	0.154	0.154	0.000	0.000	0.000	0.000
111	A	247	ASP	-1	-0.792	-0.889	43.138	-0.088	-0.088	0.000	0.000	0.000	0.000
112	A	248	PRO	0	0.009	0.011	45.567	0.001	0.001	0.000	0.000	0.000	0.000
113	A	249	LYS	1	0.822	0.907	47.973	0.083	0.083	0.000	0.000	0.000	0.000
114	A	250	LEU	0	-0.025	-0.024	45.930	0.002	0.002	0.000	0.000	0.000	0.000
115	A	251	ALA	0	-0.023	-0.006	47.026	0.000	0.000	0.000	0.000	0.000	0.000
116	A	252	SER	0	-0.036	-0.022	48.552	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	253	ILE	0	-0.037	0.005	51.474	0.004	0.004	0.000	0.000	0.000	0.000
118	A	254	SER	0	0.014	-0.010	52.043	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	255	GLN	0	0.039	0.018	53.009	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	256	TYR	0	-0.001	-0.015	46.346	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	257	GLN	0	-0.054	-0.028	48.258	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	258	ASP	-1	-0.860	-0.920	49.257	-0.089	-0.089	0.000	0.000	0.000	0.000
123	A	259	ASN	0	-0.064	-0.032	48.693	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	260	GLY	0	0.003	0.011	45.897	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	261	ILE	0	-0.058	-0.029	44.036	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	262	GLN	0	0.013	-0.010	40.158	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	263	SER	0	-0.062	-0.031	38.621	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	264	HIS	0	-0.011	0.004	40.901	0.003	0.003	0.000	0.000	0.000	0.000
129	A	265	VAL	0	-0.020	-0.001	39.157	0.000	0.000	0.000	0.000	0.000	0.000
130	A	266	VAL	0	0.006	0.009	42.568	0.001	0.001	0.000	0.000	0.000	0.000
131	A	267	ILE	0	-0.006	-0.005	43.118	0.001	0.001	0.000	0.000	0.000	0.000
132	A	268	PRO	0	0.023	0.023	45.877	0.001	0.001	0.000	0.000	0.000	0.000
133	A	269	ILE	0	-0.014	-0.010	47.103	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	270	THR	0	0.009	-0.006	49.420	0.002	0.002	0.000	0.000	0.000	0.000
135	A	271	TYR	0	0.047	0.035	50.209	0.002	0.002	0.000	0.000	0.000	0.000
136	A	272	ARG	1	0.885	0.929	51.806	0.030	0.030	0.000	0.000	0.000	0.000
137	A	273	ASN	0	-0.011	-0.019	52.621	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	274	GLU	-1	-0.940	-0.951	54.911	-0.038	-0.038	0.000	0.000	0.000	0.000
139	A	275	MET	0	-0.031	0.004	52.559	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	276	LEU	0	-0.018	-0.004	52.894	0.001	0.001	0.000	0.000	0.000	0.000
141	A	277	GLY	0	0.045	0.005	53.329	0.001	0.001	0.000	0.000	0.000	0.000
142	A	278	VAL	0	-0.024	0.007	50.090	0.000	0.000	0.000	0.000	0.000	0.000
143	A	279	LEU	0	0.012	0.004	44.037	0.001	0.001	0.000	0.000	0.000	0.000
144	A	280	SER	0	-0.027	-0.019	46.166	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	281	LEU	0	0.004	-0.008	39.888	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	282	GLN	0	0.067	0.018	42.915	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	283	TRP	0	0.038	0.008	36.962	0.001	0.001	0.000	0.000	0.000	0.000
148	A	284	GLN	0	0.008	-0.003	40.202	0.000	0.000	0.000	0.000	0.000	0.000
149	A	285	GLN	0	-0.027	-0.004	35.967	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	286	PRO	0	-0.018	-0.008	35.460	0.004	0.004	0.000	0.000	0.000	0.000
151	A	287	ILE	0	-0.006	0.016	33.997	-0.013	-0.013	0.000	0.000	0.000	0.000
152	A	288	SER	0	-0.026	-0.035	30.056	0.006	0.006	0.000	0.000	0.000	0.000
153	A	289	LEU	0	-0.032	0.000	30.919	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	290	ARG	1	0.765	0.846	26.185	0.216	0.216	0.000	0.000	0.000	0.000
155	A	291	GLU	-1	-0.897	-0.958	29.164	-0.135	-0.135	0.000	0.000	0.000	0.000
156	A	292	ASP	-1	-0.814	-0.894	28.050	-0.186	-0.186	0.000	0.000	0.000	0.000
157	A	293	GLU	-1	-0.777	-0.883	30.843	-0.191	-0.191	0.000	0.000	0.000	0.000
158	A	294	LEU	0	0.024	0.013	33.038	0.010	0.010	0.000	0.000	0.000	0.000
159	A	295	THR	0	-0.025	-0.010	33.604	0.013	0.013	0.000	0.000	0.000	0.000
160	A	296	LEU	0	-0.014	0.005	34.032	0.009	0.009	0.000	0.000	0.000	0.000
161	A	297	ILE	0	0.004	0.018	36.317	0.007	0.007	0.000	0.000	0.000	0.000
162	A	298	HIS	0	0.023	0.010	38.594	0.009	0.009	0.000	0.000	0.000	0.000
163	A	299	LEU	0	0.011	0.009	37.685	0.006	0.006	0.000	0.000	0.000	0.000
164	A	300	SER	0	-0.029	-0.039	38.999	0.005	0.005	0.000	0.000	0.000	0.000
165	A	301	ALA	0	0.048	0.034	41.538	0.004	0.004	0.000	0.000	0.000	0.000
166	A	302	GLN	0	-0.013	-0.008	43.404	0.003	0.003	0.000	0.000	0.000	0.000
167	A	303	LEU	0	-0.030	-0.010	42.428	0.005	0.005	0.000	0.000	0.000	0.000
168	A	304	VAL	0	0.028	0.009	45.011	0.003	0.003	0.000	0.000	0.000	0.000
169	A	305	ALA	0	0.052	0.034	47.367	0.003	0.003	0.000	0.000	0.000	0.000
170	A	306	ILE	0	-0.071	-0.039	47.665	0.004	0.004	0.000	0.000	0.000	0.000
171	A	307	ALA	0	0.002	0.011	48.525	0.003	0.003	0.000	0.000	0.000	0.000
172	A	308	LEU	0	0.020	0.005	50.534	0.003	0.003	0.000	0.000	0.000	0.000
173	A	309	THR	0	-0.038	-0.038	53.290	0.002	0.002	0.000	0.000	0.000	0.000
174	A	310	SER	0	-0.069	-0.032	53.044	0.003	0.003	0.000	0.000	0.000	0.000
175	A	311	SER	0	0.031	0.000	53.789	0.001	0.001	0.000	0.000	0.000	0.000
176	A	312	ARG	1	0.892	0.966	56.285	0.040	0.040	0.000	0.000	0.000	0.000
177	A	313	CYS	0	-0.065	-0.023	58.532	0.002	0.002	0.000	0.000	0.000	0.000
178	A	314	SER	0	0.012	0.013	60.790	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:137:GLN)