FMO DATABASE

FMODB ID: 6YVNZ

Calculation Name: 1YPY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YPY

Chain ID: A

ChEMBL ID:

UniProt ID: P07612

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	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	179
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1793974.816563
FMO2-HF: Nuclear repulsion	1724435.392787
FMO2-HF: Total energy	-69539.423776
FMO2-MP2: Total energy	-69737.470114

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:4:ALA)

Summations of interaction energy for fragment #1(A:4:ALA)

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.
-6.131	-1.095	3.07	-2.683	-5.419	0.012

Interaction energy analysis for fragmet #1(A:4:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.080 / q_NPA : 0.031

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	6	SER	0	0.054	0.035	3.343	-0.889	0.561	0.003	-0.651	-0.803	0.001
4	A	7	ILE	0	0.017	0.032	2.538	-2.030	-0.261	0.963	-0.954	-1.777	0.006
5	A	8	GLN	0	0.018	0.001	3.880	-0.899	-0.506	-0.001	-0.118	-0.274	0.000
6	A	9	THR	0	0.003	-0.014	5.739	0.341	0.341	0.000	0.000	0.000	0.000
7	A	10	THR	0	-0.018	-0.011	7.707	0.049	0.049	0.000	0.000	0.000	0.000
8	A	11	VAL	0	0.005	-0.006	7.291	-0.019	-0.019	0.000	0.000	0.000	0.000
9	A	12	ASN	0	0.003	0.015	9.508	-0.056	-0.056	0.000	0.000	0.000	0.000
10	A	13	THR	0	-0.007	-0.006	11.542	0.026	0.026	0.000	0.000	0.000	0.000
11	A	14	LEU	0	0.005	0.010	12.364	0.010	0.010	0.000	0.000	0.000	0.000
12	A	15	SER	0	-0.024	-0.017	13.318	0.014	0.014	0.000	0.000	0.000	0.000
13	A	16	GLU	-1	-0.847	-0.896	15.095	-0.057	-0.057	0.000	0.000	0.000	0.000
14	A	17	ARG	1	0.852	0.901	17.039	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	18	ILE	0	0.007	-0.009	16.319	0.007	0.007	0.000	0.000	0.000	0.000
16	A	19	SER	0	-0.049	-0.046	18.643	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	20	SER	0	0.036	-0.003	21.061	0.009	0.009	0.000	0.000	0.000	0.000
18	A	21	LYS	1	0.729	0.878	22.413	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	22	LEU	0	0.001	-0.016	22.189	0.003	0.003	0.000	0.000	0.000	0.000
20	A	23	GLU	-1	-0.923	-0.957	25.241	-0.040	-0.040	0.000	0.000	0.000	0.000
21	A	24	GLN	0	-0.112	-0.062	25.859	0.007	0.007	0.000	0.000	0.000	0.000
22	A	25	GLU	-1	-0.873	-0.924	27.230	0.020	0.020	0.000	0.000	0.000	0.000
23	A	26	ALA	0	-0.029	-0.006	27.628	0.003	0.003	0.000	0.000	0.000	0.000
24	A	27	ASN	0	-0.063	-0.024	29.536	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	28	ALA	0	-0.009	0.011	26.989	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	29	SER	0	0.085	0.024	27.999	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	30	ALA	0	0.015	0.004	25.476	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	31	GLN	0	-0.043	-0.028	27.048	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	32	THR	0	-0.047	-0.009	30.258	0.004	0.004	0.000	0.000	0.000	0.000
30	A	33	LYS	1	0.914	0.944	30.356	0.038	0.038	0.000	0.000	0.000	0.000
31	A	34	CYS	0	-0.045	0.021	24.813	0.008	0.008	0.000	0.000	0.000	0.000
32	A	35	ASP	-1	-0.838	-0.900	30.500	-0.025	-0.025	0.000	0.000	0.000	0.000
33	A	36	ILE	0	-0.078	-0.033	27.611	0.000	0.000	0.000	0.000	0.000	0.000
34	A	37	GLU	-1	-0.791	-0.884	26.949	-0.066	-0.066	0.000	0.000	0.000	0.000
35	A	38	ILE	0	-0.033	-0.023	21.058	0.003	0.003	0.000	0.000	0.000	0.000
36	A	39	GLY	0	-0.010	-0.002	24.508	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	40	ASN	0	-0.053	-0.035	22.431	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	41	PHE	0	0.014	-0.006	13.539	0.013	0.013	0.000	0.000	0.000	0.000
39	A	42	TYR	0	0.001	-0.001	16.404	-0.017	-0.017	0.000	0.000	0.000	0.000
40	A	43	ILE	0	-0.001	0.004	11.467	0.016	0.016	0.000	0.000	0.000	0.000
41	A	44	ARG	1	0.842	0.910	15.458	0.070	0.070	0.000	0.000	0.000	0.000
42	A	45	GLN	0	-0.031	-0.011	12.609	-0.026	-0.026	0.000	0.000	0.000	0.000
43	A	46	ASN	0	0.014	0.000	11.752	-0.095	-0.095	0.000	0.000	0.000	0.000
44	A	47	HIS	0	-0.047	-0.034	10.542	0.075	0.075	0.000	0.000	0.000	0.000
45	A	48	GLY	0	0.045	0.019	8.691	-0.071	-0.071	0.000	0.000	0.000	0.000
46	A	49	CYS	0	-0.083	-0.041	7.704	-0.262	-0.262	0.000	0.000	0.000	0.000
47	A	50	ASN	0	0.019	0.023	9.274	0.179	0.179	0.000	0.000	0.000	0.000
48	A	51	LEU	0	-0.028	-0.019	11.145	-0.048	-0.048	0.000	0.000	0.000	0.000
49	A	52	THR	0	-0.012	-0.003	13.794	0.017	0.017	0.000	0.000	0.000	0.000
50	A	53	VAL	0	-0.009	-0.015	16.415	0.004	0.004	0.000	0.000	0.000	0.000
51	A	54	LYS	1	0.837	0.931	17.350	0.134	0.134	0.000	0.000	0.000	0.000
52	A	55	ASN	0	-0.013	-0.030	20.677	0.004	0.004	0.000	0.000	0.000	0.000
53	A	56	MET	0	-0.019	0.014	23.025	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	58	SER	0	0.042	0.015	27.755	0.001	0.001	0.000	0.000	0.000	0.000
55	A	59	ALA	0	-0.012	-0.016	30.769	0.000	0.000	0.000	0.000	0.000	0.000
56	A	60	ASP	-1	-0.861	-0.908	32.281	0.000	0.000	0.000	0.000	0.000	0.000
57	A	61	ALA	0	0.021	-0.001	29.703	0.000	0.000	0.000	0.000	0.000	0.000
58	A	62	ASP	-1	-0.826	-0.900	29.003	0.009	0.009	0.000	0.000	0.000	0.000
59	A	63	ALA	0	0.038	0.015	29.381	0.004	0.004	0.000	0.000	0.000	0.000
60	A	64	GLN	0	0.026	0.021	26.099	0.001	0.001	0.000	0.000	0.000	0.000
61	A	65	LEU	0	-0.044	-0.011	24.719	0.002	0.002	0.000	0.000	0.000	0.000
62	A	66	ASP	-1	-0.817	-0.919	24.702	0.037	0.037	0.000	0.000	0.000	0.000
63	A	67	ALA	0	0.003	0.015	24.587	0.006	0.006	0.000	0.000	0.000	0.000
64	A	68	VAL	0	-0.007	-0.013	19.360	0.005	0.005	0.000	0.000	0.000	0.000
65	A	69	LEU	0	-0.004	-0.007	20.253	0.013	0.013	0.000	0.000	0.000	0.000
66	A	70	SER	0	0.003	0.024	21.590	0.014	0.014	0.000	0.000	0.000	0.000
67	A	71	ALA	0	0.074	0.030	19.103	0.011	0.011	0.000	0.000	0.000	0.000
68	A	72	ALA	0	0.001	0.005	16.860	0.014	0.014	0.000	0.000	0.000	0.000
69	A	73	THR	0	-0.029	-0.021	17.443	0.036	0.036	0.000	0.000	0.000	0.000
70	A	74	GLU	-1	-0.829	-0.878	19.840	0.057	0.057	0.000	0.000	0.000	0.000
71	A	75	THR	0	-0.028	-0.033	13.519	0.007	0.007	0.000	0.000	0.000	0.000
72	A	76	TYR	0	-0.026	-0.036	14.903	0.051	0.051	0.000	0.000	0.000	0.000
73	A	77	SER	0	-0.025	-0.043	16.144	0.027	0.027	0.000	0.000	0.000	0.000
74	A	78	GLY	0	0.005	0.018	17.033	0.001	0.001	0.000	0.000	0.000	0.000
75	A	79	LEU	0	-0.030	0.010	10.733	0.013	0.013	0.000	0.000	0.000	0.000
76	A	80	THR	0	0.044	0.017	11.892	-0.024	-0.024	0.000	0.000	0.000	0.000
77	A	81	PRO	0	0.012	-0.016	13.819	0.039	0.039	0.000	0.000	0.000	0.000
78	A	82	GLU	-1	-0.924	-0.955	10.161	0.528	0.528	0.000	0.000	0.000	0.000
79	A	83	GLN	0	0.025	0.006	8.192	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	84	LYS	1	0.811	0.897	10.408	-0.178	-0.178	0.000	0.000	0.000	0.000
81	A	85	ALA	0	0.012	0.000	13.019	-0.020	-0.020	0.000	0.000	0.000	0.000
82	A	86	TYR	0	0.000	0.005	8.215	0.038	0.038	0.000	0.000	0.000	0.000
83	A	87	VAL	0	-0.004	-0.005	11.215	-0.030	-0.030	0.000	0.000	0.000	0.000
84	A	88	PRO	0	-0.013	-0.016	13.128	-0.051	-0.051	0.000	0.000	0.000	0.000
85	A	89	ALA	0	0.015	0.019	12.327	-0.050	-0.050	0.000	0.000	0.000	0.000
86	A	90	MET	0	0.002	0.031	8.587	-0.079	-0.079	0.000	0.000	0.000	0.000
87	A	91	PHE	0	0.017	-0.017	12.904	-0.073	-0.073	0.000	0.000	0.000	0.000
88	A	92	THR	0	-0.049	-0.012	16.581	-0.036	-0.036	0.000	0.000	0.000	0.000
89	A	93	ALA	0	-0.002	-0.008	13.892	-0.028	-0.028	0.000	0.000	0.000	0.000
90	A	94	ALA	0	-0.012	-0.001	13.877	-0.030	-0.030	0.000	0.000	0.000	0.000
91	A	95	LEU	0	-0.063	-0.032	16.028	-0.027	-0.027	0.000	0.000	0.000	0.000
92	A	96	ASN	0	-0.024	0.009	19.219	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	97	ILE	0	-0.024	0.002	19.639	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	98	GLN	0	0.018	0.004	20.177	0.033	0.033	0.000	0.000	0.000	0.000
95	A	99	THR	0	-0.024	-0.040	18.990	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	100	SER	0	-0.009	-0.012	20.087	0.010	0.010	0.000	0.000	0.000	0.000
97	A	101	VAL	0	0.051	0.020	16.468	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	102	ASN	0	-0.015	0.001	18.978	0.004	0.004	0.000	0.000	0.000	0.000
99	A	103	THR	0	-0.067	-0.045	21.876	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	104	VAL	0	0.035	0.038	16.816	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	105	VAL	0	0.043	0.024	20.179	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	106	ARG	1	0.907	0.934	21.744	-0.113	-0.113	0.000	0.000	0.000	0.000
103	A	107	ASP	-1	-0.733	-0.810	22.110	0.112	0.112	0.000	0.000	0.000	0.000
104	A	108	PHE	0	0.014	0.002	18.301	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	109	GLU	-1	-0.845	-0.917	21.547	0.050	0.050	0.000	0.000	0.000	0.000
106	A	110	ASN	0	-0.043	-0.017	24.588	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	111	TYR	0	0.042	0.025	21.328	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	112	VAL	0	0.010	0.005	21.526	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	113	LYS	1	0.818	0.902	24.439	-0.053	-0.053	0.000	0.000	0.000	0.000
110	A	114	GLN	0	-0.007	-0.003	27.839	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	115	THR	0	-0.020	-0.011	24.330	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	116	CYS	0	-0.118	-0.050	21.256	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	117	ASN	0	0.008	-0.004	27.209	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	118	SER	0	0.008	0.009	30.217	0.000	0.000	0.000	0.000	0.000	0.000
115	A	119	SER	0	0.004	-0.029	31.707	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	120	ALA	0	-0.072	-0.030	31.035	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	121	VAL	0	-0.040	-0.014	27.104	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	122	VAL	0	-0.003	-0.019	29.759	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	123	ASP	-1	-0.838	-0.894	32.371	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	124	ASN	0	-0.046	-0.025	28.759	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	125	LYS	1	0.975	0.978	32.232	0.014	0.014	0.000	0.000	0.000	0.000
122	A	126	LEU	0	-0.014	-0.008	31.043	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	127	LYS	1	0.832	0.905	30.581	0.025	0.025	0.000	0.000	0.000	0.000
124	A	128	ILE	0	0.008	0.019	28.056	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	129	GLN	0	0.020	0.016	25.051	0.000	0.000	0.000	0.000	0.000	0.000
126	A	130	ASN	0	-0.003	-0.009	23.474	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	131	VAL	0	-0.010	0.002	17.545	0.011	0.011	0.000	0.000	0.000	0.000
128	A	132	ILE	0	-0.007	-0.001	18.883	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	133	ILE	0	0.040	0.025	12.756	0.023	0.023	0.000	0.000	0.000	0.000
130	A	134	ASP	-1	-0.841	-0.900	14.941	-0.053	-0.053	0.000	0.000	0.000	0.000
131	A	135	GLU	-1	-0.817	-0.905	11.951	-0.078	-0.078	0.000	0.000	0.000	0.000
132	A	137	TYR	0	0.016	0.008	3.816	-0.039	0.178	0.000	-0.040	-0.177	0.000
133	A	138	GLY	0	0.046	0.029	4.659	-0.756	-0.680	-0.001	-0.011	-0.063	0.000
134	A	139	ALA	0	0.003	0.015	4.793	0.287	0.313	-0.001	-0.002	-0.023	0.000
135	A	140	PRO	0	0.030	-0.002	6.698	-0.053	-0.053	0.000	0.000	0.000	0.000
136	A	141	GLY	0	-0.003	0.001	9.518	0.021	0.021	0.000	0.000	0.000	0.000
137	A	142	SER	0	-0.081	-0.052	5.027	0.149	0.149	0.000	0.000	0.000	0.000
138	A	143	PRO	0	-0.005	0.030	5.426	-0.305	-0.305	0.000	0.000	0.000	0.000
139	A	144	THR	0	-0.001	-0.023	4.053	-0.755	-0.600	-0.001	-0.053	-0.101	0.000
140	A	145	ASN	0	-0.063	-0.030	5.981	0.492	0.492	0.000	0.000	0.000	0.000
141	A	146	LEU	0	0.004	-0.001	7.036	0.019	0.019	0.000	0.000	0.000	0.000
142	A	147	GLU	-1	-0.741	-0.869	10.552	-0.169	-0.169	0.000	0.000	0.000	0.000
143	A	148	PHE	0	-0.026	-0.017	14.126	0.034	0.034	0.000	0.000	0.000	0.000
144	A	149	ILE	0	0.016	0.004	16.855	0.002	0.002	0.000	0.000	0.000	0.000
145	A	150	ASN	0	-0.019	-0.013	19.241	0.020	0.020	0.000	0.000	0.000	0.000
146	A	151	THR	0	0.053	-0.003	22.514	0.000	0.000	0.000	0.000	0.000	0.000
147	A	152	GLY	0	0.032	0.000	24.846	0.004	0.004	0.000	0.000	0.000	0.000
148	A	153	SER	0	-0.020	-0.033	26.937	0.004	0.004	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.015	0.003	26.509	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	155	LYS	1	0.804	0.915	26.087	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	156	GLY	0	0.075	0.041	24.553	0.006	0.006	0.000	0.000	0.000	0.000
152	A	157	ASN	0	0.029	-0.008	22.063	0.001	0.001	0.000	0.000	0.000	0.000
153	A	159	ALA	0	0.068	0.033	20.974	0.006	0.006	0.000	0.000	0.000	0.000
154	A	160	ILE	0	-0.013	0.008	17.184	0.013	0.013	0.000	0.000	0.000	0.000
155	A	161	LYS	1	0.904	0.941	16.582	0.019	0.019	0.000	0.000	0.000	0.000
156	A	162	ALA	0	-0.011	-0.001	16.704	0.001	0.001	0.000	0.000	0.000	0.000
157	A	163	LEU	0	0.040	0.016	14.367	0.026	0.026	0.000	0.000	0.000	0.000
158	A	164	MET	0	-0.004	0.023	12.313	0.015	0.015	0.000	0.000	0.000	0.000
159	A	165	GLN	0	0.012	0.023	11.973	-0.033	-0.033	0.000	0.000	0.000	0.000
160	A	166	LEU	0	-0.025	0.008	12.392	0.016	0.016	0.000	0.000	0.000	0.000
161	A	167	THR	0	-0.003	-0.014	7.726	0.121	0.121	0.000	0.000	0.000	0.000
162	A	168	THR	0	-0.041	-0.052	7.374	0.046	0.046	0.000	0.000	0.000	0.000
163	A	169	LYS	1	0.855	0.928	8.229	-0.073	-0.073	0.000	0.000	0.000	0.000
164	A	170	ALA	0	0.053	0.029	6.916	0.010	0.010	0.000	0.000	0.000	0.000
165	A	171	THR	0	-0.063	-0.043	3.580	0.173	0.450	0.004	-0.062	-0.219	0.000
166	A	172	THR	0	-0.038	-0.039	4.626	-0.543	-0.448	-0.001	-0.006	-0.087	0.000
167	A	173	GLN	0	-0.042	-0.045	7.424	0.036	0.036	0.000	0.000	0.000	0.000
168	A	174	ILE	0	-0.051	-0.016	2.661	-0.949	-0.500	2.106	-0.780	-1.774	0.005
169	A	175	ALA	0	0.007	0.021	4.695	-0.591	-0.462	-0.001	-0.006	-0.121	0.000
170	A	176	PRO	0	-0.054	-0.021	6.314	0.221	0.221	0.000	0.000	0.000	0.000
171	A	177	LYS	1	0.945	0.955	8.877	-0.165	-0.165	0.000	0.000	0.000	0.000
172	A	178	GLN	0	-0.008	-0.002	12.144	0.035	0.035	0.000	0.000	0.000	0.000
173	A	179	VAL	0	0.022	0.008	14.869	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	180	ALA	0	0.002	0.001	17.658	0.009	0.009	0.000	0.000	0.000	0.000
175	A	181	GLY	0	0.007	0.009	16.553	0.005	0.005	0.000	0.000	0.000	0.000
176	A	182	THR	0	-0.027	-0.003	17.419	0.011	0.011	0.000	0.000	0.000	0.000
177	A	183	GLY	0	0.015	0.008	15.879	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	184	VAL	0	0.010	0.012	15.766	0.006	0.006	0.000	0.000	0.000	0.000
179	A	185	GLN	0	0.001	0.001	15.792	0.032	0.032	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ALA)