FMO DATABASE

FMODB ID: 98QM2

Calculation Name: 4H86-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4H86

Chain ID: A

ChEMBL ID:

UniProt ID: P38013

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	187
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1953169.949839
FMO2-HF: Nuclear repulsion	1881868.540222
FMO2-HF: Total energy	-71301.409617
FMO2-MP2: Total energy	-71508.331426

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:-10:GLY)

Summations of interaction energy for fragment #1(A:-10:GLY)

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.
0.095	2.14	-0.008	-0.99	-1.047	0.003

Interaction energy analysis for fragmet #1(A:-10:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / q_NPA : 0.016

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	-8	VAL	0	0.021	0.004	3.708	-0.768	1.007	-0.006	-0.967	-0.802	0.003
4	A	-7	PRO	0	-0.006	0.015	4.258	0.467	0.685	-0.001	-0.021	-0.196	0.000
5	A	-6	ARG	1	1.000	0.971	5.177	1.169	1.221	-0.001	-0.002	-0.049	0.000
6	A	-5	GLY	0	-0.004	-0.004	8.520	-0.067	-0.067	0.000	0.000	0.000	0.000
7	A	-4	SER	0	-0.037	0.008	8.641	0.003	0.003	0.000	0.000	0.000	0.000
8	A	-3	HIS	0	0.007	-0.007	10.457	0.075	0.075	0.000	0.000	0.000	0.000
9	A	-2	MET	0	0.002	0.002	9.670	-0.162	-0.162	0.000	0.000	0.000	0.000
10	A	-1	ALA	0	0.018	0.021	12.823	0.095	0.095	0.000	0.000	0.000	0.000
11	A	0	SER	0	-0.001	0.000	15.681	-0.031	-0.031	0.000	0.000	0.000	0.000
12	A	1	MET	0	-0.033	-0.006	17.315	0.024	0.024	0.000	0.000	0.000	0.000
13	A	2	SER	0	0.003	-0.005	20.567	0.012	0.012	0.000	0.000	0.000	0.000
14	A	3	ASP	-1	-0.811	-0.918	23.001	-0.108	-0.108	0.000	0.000	0.000	0.000
15	A	4	LEU	0	-0.022	0.000	24.558	0.015	0.015	0.000	0.000	0.000	0.000
16	A	5	VAL	0	-0.006	-0.002	25.401	0.009	0.009	0.000	0.000	0.000	0.000
17	A	6	ASN	0	-0.049	-0.029	27.134	0.008	0.008	0.000	0.000	0.000	0.000
18	A	7	LYS	1	0.789	0.901	27.222	0.120	0.120	0.000	0.000	0.000	0.000
19	A	8	LYS	1	0.962	0.970	32.310	0.059	0.059	0.000	0.000	0.000	0.000
20	A	9	PHE	0	0.040	0.021	34.062	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	10	PRO	0	-0.016	0.004	32.687	0.008	0.008	0.000	0.000	0.000	0.000
22	A	11	ALA	0	0.005	-0.005	35.961	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	12	GLY	0	-0.002	-0.001	38.772	0.001	0.001	0.000	0.000	0.000	0.000
24	A	13	ASP	-1	-0.919	-0.957	40.632	-0.053	-0.053	0.000	0.000	0.000	0.000
25	A	14	TYR	0	-0.034	-0.012	37.249	0.001	0.001	0.000	0.000	0.000	0.000
26	A	15	LYS	1	0.818	0.877	41.330	0.057	0.057	0.000	0.000	0.000	0.000
27	A	16	PHE	0	-0.004	0.021	40.441	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	17	GLN	0	-0.006	-0.017	42.449	0.002	0.002	0.000	0.000	0.000	0.000
29	A	18	TYR	0	0.003	-0.011	43.336	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	19	ILE	0	0.001	0.009	45.237	0.004	0.004	0.000	0.000	0.000	0.000
31	A	20	ALA	0	0.011	0.021	47.164	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	21	ILE	0	-0.010	-0.026	45.547	0.002	0.002	0.000	0.000	0.000	0.000
33	A	22	SER	0	0.046	0.004	49.540	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	23	GLN	0	-0.031	-0.029	50.769	0.001	0.001	0.000	0.000	0.000	0.000
35	A	24	SER	0	-0.017	0.006	53.756	0.002	0.002	0.000	0.000	0.000	0.000
36	A	25	ASP	-1	-0.868	-0.938	56.332	-0.055	-0.055	0.000	0.000	0.000	0.000
37	A	26	ALA	0	0.010	0.012	54.646	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	27	ASP	-1	-0.854	-0.924	55.512	-0.058	-0.058	0.000	0.000	0.000	0.000
39	A	28	SER	0	0.022	0.027	56.574	0.002	0.002	0.000	0.000	0.000	0.000
40	A	29	GLU	-1	-0.850	-0.949	56.580	-0.054	-0.054	0.000	0.000	0.000	0.000
41	A	30	SER	0	-0.053	-0.021	53.858	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	31	CYS	0	-0.034	-0.007	51.975	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	32	LYS	1	0.756	0.879	52.408	0.055	0.055	0.000	0.000	0.000	0.000
44	A	33	MET	0	0.010	-0.001	52.429	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	34	PRO	0	-0.046	-0.013	48.102	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	35	GLN	0	0.020	0.027	48.703	0.003	0.003	0.000	0.000	0.000	0.000
47	A	36	THR	0	-0.007	-0.014	46.561	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	37	VAL	0	-0.003	0.003	44.349	0.003	0.003	0.000	0.000	0.000	0.000
49	A	38	GLU	-1	-0.828	-0.895	44.281	-0.060	-0.060	0.000	0.000	0.000	0.000
50	A	39	TRP	0	0.072	0.011	36.862	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	40	SER	0	0.010	-0.005	41.388	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	41	LYS	1	0.887	0.941	42.838	0.059	0.059	0.000	0.000	0.000	0.000
53	A	42	LEU	0	0.033	0.021	39.870	0.000	0.000	0.000	0.000	0.000	0.000
54	A	43	ILE	0	-0.010	-0.005	37.629	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	44	SER	0	-0.047	-0.021	41.295	0.001	0.001	0.000	0.000	0.000	0.000
56	A	45	GLU	-1	-0.930	-0.951	44.290	-0.063	-0.063	0.000	0.000	0.000	0.000
57	A	46	ASN	0	-0.058	-0.029	42.271	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	47	LYS	1	0.934	0.974	41.581	0.080	0.080	0.000	0.000	0.000	0.000
59	A	48	LYS	1	0.835	0.922	36.409	0.114	0.114	0.000	0.000	0.000	0.000
60	A	49	VAL	0	-0.004	0.003	36.918	0.001	0.001	0.000	0.000	0.000	0.000
61	A	50	ILE	0	0.012	0.019	32.335	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	51	ILE	0	-0.028	-0.012	32.861	0.008	0.008	0.000	0.000	0.000	0.000
63	A	52	THR	0	-0.035	-0.032	29.424	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	53	GLY	0	0.048	0.039	29.903	0.013	0.013	0.000	0.000	0.000	0.000
65	A	54	ALA	0	0.017	-0.025	29.512	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	55	PRO	0	-0.052	-0.028	28.013	0.011	0.011	0.000	0.000	0.000	0.000
67	A	56	ALA	0	0.053	0.013	30.972	0.010	0.010	0.000	0.000	0.000	0.000
68	A	57	ALA	0	0.061	0.050	34.064	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	58	PHE	0	-0.024	-0.024	36.880	0.004	0.004	0.000	0.000	0.000	0.000
70	A	59	SER	0	-0.032	-0.009	32.104	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	60	PRO	0	0.046	0.010	30.384	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	61	THR	0	0.010	-0.010	25.750	0.006	0.006	0.000	0.000	0.000	0.000
73	A	62	CYS	0	-0.035	0.016	29.080	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	63	THR	0	-0.005	-0.006	31.290	0.005	0.005	0.000	0.000	0.000	0.000
75	A	64	VAL	0	-0.015	-0.008	31.455	0.005	0.005	0.000	0.000	0.000	0.000
76	A	65	SER	0	-0.014	-0.012	27.544	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	66	HIS	0	-0.017	0.019	28.537	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	67	ILE	0	0.010	-0.001	29.863	0.002	0.002	0.000	0.000	0.000	0.000
79	A	68	PRO	0	0.024	0.015	32.795	0.006	0.006	0.000	0.000	0.000	0.000
80	A	69	GLY	0	0.047	0.028	32.081	0.006	0.006	0.000	0.000	0.000	0.000
81	A	70	TYR	0	-0.016	-0.049	28.841	0.009	0.009	0.000	0.000	0.000	0.000
82	A	71	ILE	0	-0.024	-0.008	34.636	0.008	0.008	0.000	0.000	0.000	0.000
83	A	72	ASN	0	-0.065	-0.022	35.505	0.012	0.012	0.000	0.000	0.000	0.000
84	A	73	TYR	0	0.001	-0.004	31.565	0.007	0.007	0.000	0.000	0.000	0.000
85	A	74	LEU	0	-0.006	0.014	36.806	0.003	0.003	0.000	0.000	0.000	0.000
86	A	75	ASP	-1	-0.801	-0.893	39.234	-0.098	-0.098	0.000	0.000	0.000	0.000
87	A	76	GLU	-1	-0.839	-0.906	36.322	-0.151	-0.151	0.000	0.000	0.000	0.000
88	A	77	LEU	0	-0.010	-0.018	34.006	0.001	0.001	0.000	0.000	0.000	0.000
89	A	78	VAL	0	-0.029	-0.011	38.126	0.003	0.003	0.000	0.000	0.000	0.000
90	A	79	LYS	1	0.790	0.872	41.628	0.100	0.100	0.000	0.000	0.000	0.000
91	A	80	GLU	-1	-0.937	-0.967	39.219	-0.106	-0.106	0.000	0.000	0.000	0.000
92	A	81	LYS	1	0.776	0.894	34.935	0.144	0.144	0.000	0.000	0.000	0.000
93	A	82	GLU	-1	-0.881	-0.927	38.242	-0.102	-0.102	0.000	0.000	0.000	0.000
94	A	83	VAL	0	-0.032	-0.015	36.443	0.001	0.001	0.000	0.000	0.000	0.000
95	A	84	ASP	-1	-0.796	-0.892	39.474	-0.090	-0.090	0.000	0.000	0.000	0.000
96	A	85	GLN	0	-0.058	-0.025	40.255	0.004	0.004	0.000	0.000	0.000	0.000
97	A	86	VAL	0	0.025	0.018	35.602	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	87	ILE	0	-0.032	-0.026	36.667	0.006	0.006	0.000	0.000	0.000	0.000
99	A	88	VAL	0	0.026	0.018	34.532	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	89	VAL	0	-0.009	-0.010	33.835	0.010	0.010	0.000	0.000	0.000	0.000
101	A	90	THR	0	0.019	-0.004	33.858	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	91	VAL	0	0.024	0.011	34.491	0.006	0.006	0.000	0.000	0.000	0.000
103	A	92	ASP	-1	-0.845	-0.877	37.149	-0.113	-0.113	0.000	0.000	0.000	0.000
104	A	93	ASN	0	0.018	0.017	39.558	0.003	0.003	0.000	0.000	0.000	0.000
105	A	94	PRO	0	0.092	0.031	43.038	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	95	PHE	0	0.023	0.005	44.662	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	96	ALA	0	-0.025	-0.008	42.360	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	97	ASN	0	0.050	0.006	38.965	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	98	GLN	0	-0.041	-0.001	41.948	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	99	ALA	0	0.008	-0.002	44.924	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	100	TRP	0	0.001	0.005	34.232	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	101	ALA	0	0.056	0.036	41.168	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	102	LYS	1	0.878	0.929	42.127	0.077	0.077	0.000	0.000	0.000	0.000
114	A	103	SER	0	-0.120	-0.066	41.545	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	104	LEU	0	-0.010	-0.005	36.984	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	105	GLY	0	-0.029	-0.008	40.830	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	106	VAL	0	-0.005	0.001	41.625	0.002	0.002	0.000	0.000	0.000	0.000
118	A	107	LYS	1	0.901	0.945	44.152	0.096	0.096	0.000	0.000	0.000	0.000
119	A	108	ASP	-1	-0.799	-0.883	46.519	-0.076	-0.076	0.000	0.000	0.000	0.000
120	A	109	THR	0	0.021	0.021	44.829	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	110	THR	0	-0.063	-0.039	45.956	0.000	0.000	0.000	0.000	0.000	0.000
122	A	111	HIS	0	-0.004	-0.019	42.705	0.003	0.003	0.000	0.000	0.000	0.000
123	A	112	ILE	0	-0.002	0.016	38.228	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	113	LYS	1	0.820	0.899	40.654	0.094	0.094	0.000	0.000	0.000	0.000
125	A	114	PHE	0	0.020	-0.001	38.088	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	115	ALA	0	-0.014	-0.002	38.570	0.006	0.006	0.000	0.000	0.000	0.000
127	A	116	SER	0	-0.010	-0.032	38.791	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	117	ASP	-1	-0.754	-0.869	35.587	-0.100	-0.100	0.000	0.000	0.000	0.000
129	A	118	PRO	0	0.029	0.005	38.055	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	119	GLY	0	-0.004	-0.008	38.692	0.002	0.002	0.000	0.000	0.000	0.000
131	A	120	CYS	0	-0.093	-0.029	32.320	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	121	ALA	0	0.003	0.015	34.606	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	122	PHE	0	0.025	0.002	33.968	0.000	0.000	0.000	0.000	0.000	0.000
134	A	123	THR	0	-0.026	-0.034	30.282	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	124	LYS	1	0.871	0.935	30.612	0.080	0.080	0.000	0.000	0.000	0.000
136	A	125	SER	0	-0.110	-0.044	31.002	0.001	0.001	0.000	0.000	0.000	0.000
137	A	126	ILE	0	-0.029	-0.010	29.641	0.003	0.003	0.000	0.000	0.000	0.000
138	A	127	GLY	0	0.027	0.032	26.932	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	128	PHE	0	-0.022	-0.027	24.469	-0.024	-0.024	0.000	0.000	0.000	0.000
140	A	129	GLU	-1	-0.882	-0.945	26.605	-0.152	-0.152	0.000	0.000	0.000	0.000
141	A	130	LEU	0	-0.008	-0.017	24.955	-0.018	-0.018	0.000	0.000	0.000	0.000
142	A	131	ALA	0	-0.029	-0.012	27.005	0.012	0.012	0.000	0.000	0.000	0.000
143	A	132	VAL	0	-0.011	-0.014	27.952	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	133	GLY	0	0.015	0.016	30.442	0.003	0.003	0.000	0.000	0.000	0.000
145	A	134	ASP	-1	-0.904	-0.957	32.121	-0.067	-0.067	0.000	0.000	0.000	0.000
146	A	135	GLY	0	-0.037	-0.017	33.735	0.003	0.003	0.000	0.000	0.000	0.000
147	A	136	VAL	0	-0.020	0.001	34.576	0.000	0.000	0.000	0.000	0.000	0.000
148	A	137	TYR	0	0.015	-0.011	29.642	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	138	TRP	0	0.028	0.016	30.976	0.001	0.001	0.000	0.000	0.000	0.000
150	A	139	SER	0	0.050	0.007	29.965	0.000	0.000	0.000	0.000	0.000	0.000
151	A	140	GLY	0	0.028	0.017	26.355	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	141	ARG	1	0.782	0.862	24.984	0.263	0.263	0.000	0.000	0.000	0.000
153	A	142	TRP	0	0.002	0.002	24.656	-0.028	-0.028	0.000	0.000	0.000	0.000
154	A	143	ALA	0	0.009	0.028	26.203	0.013	0.013	0.000	0.000	0.000	0.000
155	A	144	MET	0	-0.035	-0.021	27.196	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	145	VAL	0	0.036	0.028	29.673	0.004	0.004	0.000	0.000	0.000	0.000
157	A	146	VAL	0	-0.024	-0.015	31.867	0.002	0.002	0.000	0.000	0.000	0.000
158	A	147	GLU	-1	-0.785	-0.885	33.593	-0.130	-0.130	0.000	0.000	0.000	0.000
159	A	148	ASN	0	-0.046	-0.036	36.730	0.007	0.007	0.000	0.000	0.000	0.000
160	A	149	GLY	0	0.031	0.015	38.691	0.005	0.005	0.000	0.000	0.000	0.000
161	A	150	ILE	0	-0.063	-0.033	33.142	0.003	0.003	0.000	0.000	0.000	0.000
162	A	151	VAL	0	0.017	0.015	29.236	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	152	THR	0	-0.019	-0.025	30.166	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	153	TYR	0	-0.023	-0.031	23.473	-0.021	-0.021	0.000	0.000	0.000	0.000
165	A	154	ALA	0	0.017	0.001	25.484	0.014	0.014	0.000	0.000	0.000	0.000
166	A	155	ALA	0	0.024	0.022	21.433	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	156	LYS	1	0.879	0.944	21.824	0.227	0.227	0.000	0.000	0.000	0.000
168	A	157	GLU	-1	-0.753	-0.825	20.215	-0.435	-0.435	0.000	0.000	0.000	0.000
169	A	158	THR	0	0.005	-0.006	15.341	0.018	0.018	0.000	0.000	0.000	0.000
170	A	159	ASN	0	-0.050	-0.034	15.790	0.056	0.056	0.000	0.000	0.000	0.000
171	A	160	PRO	0	0.027	0.025	20.028	0.002	0.002	0.000	0.000	0.000	0.000
172	A	161	GLY	0	0.000	0.006	23.590	0.014	0.014	0.000	0.000	0.000	0.000
173	A	162	THR	0	-0.033	-0.026	20.250	0.028	0.028	0.000	0.000	0.000	0.000
174	A	163	ASP	-1	-0.836	-0.888	18.150	-0.529	-0.529	0.000	0.000	0.000	0.000
175	A	164	VAL	0	-0.023	-0.025	21.567	0.034	0.034	0.000	0.000	0.000	0.000
176	A	165	THR	0	0.013	-0.015	18.659	-0.023	-0.023	0.000	0.000	0.000	0.000
177	A	166	VAL	0	0.001	0.036	19.277	0.032	0.032	0.000	0.000	0.000	0.000
178	A	167	SER	0	-0.041	-0.049	22.054	0.039	0.039	0.000	0.000	0.000	0.000
179	A	168	SER	0	-0.004	0.000	24.230	0.033	0.033	0.000	0.000	0.000	0.000
180	A	169	VAL	0	0.039	0.023	26.512	0.003	0.003	0.000	0.000	0.000	0.000
181	A	170	GLU	-1	-0.844	-0.932	26.099	-0.245	-0.245	0.000	0.000	0.000	0.000
182	A	171	SER	0	-0.036	-0.031	22.961	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	172	VAL	0	0.002	0.008	25.249	0.008	0.008	0.000	0.000	0.000	0.000
184	A	173	LEU	0	0.021	0.014	28.365	0.011	0.011	0.000	0.000	0.000	0.000
185	A	174	ALA	0	-0.064	-0.020	25.502	0.010	0.010	0.000	0.000	0.000	0.000
186	A	175	HIS	1	0.755	0.858	22.882	0.278	0.278	0.000	0.000	0.000	0.000
187	A	176	LEU	0	0.033	0.042	28.118	0.015	0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-10:GLY)