FMO DATABASE

FMODB ID: LNR79

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	OptH
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	-1951987.771449
FMO2-HF: Nuclear repulsion	1880686.94831
FMO2-HF: Total energy	-71300.823139
FMO2-MP2: Total energy	-71507.664086

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.
0.198	2.236	-0.008	-0.991	-1.039	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 : 0.043 / q_NPA : 0.017

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	0.020	0.004	3.710	-0.778	1.000	-0.006	-0.970	-0.802	0.003
4	A	-7	PRO	0	-0.005	0.018	4.424	0.420	0.633	-0.001	-0.019	-0.192	0.000
5	A	-6	ARG	1	1.002	0.970	5.181	1.232	1.279	-0.001	-0.002	-0.045	0.000
6	A	-5	GLY	0	-0.001	-0.003	8.516	-0.059	-0.059	0.000	0.000	0.000	0.000
7	A	-4	SER	0	-0.026	0.012	8.678	0.025	0.025	0.000	0.000	0.000	0.000
8	A	-3	HIS	0	-0.012	-0.016	10.459	0.091	0.091	0.000	0.000	0.000	0.000
9	A	-2	MET	0	0.004	0.004	9.594	-0.160	-0.160	0.000	0.000	0.000	0.000
10	A	-1	ALA	0	0.020	0.022	12.823	0.096	0.096	0.000	0.000	0.000	0.000
11	A	0	SER	0	-0.017	-0.006	15.700	-0.029	-0.029	0.000	0.000	0.000	0.000
12	A	1	MET	0	-0.018	0.001	17.315	0.022	0.022	0.000	0.000	0.000	0.000
13	A	2	SER	0	0.008	0.002	20.567	0.013	0.013	0.000	0.000	0.000	0.000
14	A	3	ASP	-1	-0.874	-0.956	23.001	-0.111	-0.111	0.000	0.000	0.000	0.000
15	A	4	LEU	0	-0.018	-0.011	24.558	0.015	0.015	0.000	0.000	0.000	0.000
16	A	5	VAL	0	-0.001	0.001	25.428	0.009	0.009	0.000	0.000	0.000	0.000
17	A	6	ASN	0	-0.052	-0.031	27.290	0.011	0.011	0.000	0.000	0.000	0.000
18	A	7	LYS	1	0.848	0.945	27.735	0.119	0.119	0.000	0.000	0.000	0.000
19	A	8	LYS	1	0.960	0.970	32.309	0.058	0.058	0.000	0.000	0.000	0.000
20	A	9	PHE	0	0.040	0.022	34.144	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	10	PRO	0	-0.012	0.006	32.704	0.008	0.008	0.000	0.000	0.000	0.000
22	A	11	ALA	0	0.000	-0.008	35.961	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	12	GLY	0	-0.006	-0.002	38.772	0.001	0.001	0.000	0.000	0.000	0.000
24	A	13	ASP	-1	-0.900	-0.945	40.632	-0.054	-0.054	0.000	0.000	0.000	0.000
25	A	14	TYR	0	-0.043	-0.018	37.530	0.001	0.001	0.000	0.000	0.000	0.000
26	A	15	LYS	1	0.917	0.946	41.330	0.058	0.058	0.000	0.000	0.000	0.000
27	A	16	PHE	0	-0.005	0.016	40.417	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	17	GLN	0	-0.003	-0.009	42.450	0.002	0.002	0.000	0.000	0.000	0.000
29	A	18	TYR	0	0.023	0.009	43.337	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	19	ILE	0	0.005	0.015	45.238	0.004	0.004	0.000	0.000	0.000	0.000
31	A	20	ALA	0	0.003	0.018	47.165	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	21	ILE	0	-0.025	-0.033	45.607	0.001	0.001	0.000	0.000	0.000	0.000
33	A	22	SER	0	0.038	-0.013	49.541	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	23	GLN	0	-0.048	-0.042	50.584	0.002	0.002	0.000	0.000	0.000	0.000
35	A	24	SER	0	-0.016	0.001	53.756	0.002	0.002	0.000	0.000	0.000	0.000
36	A	25	ASP	-1	-0.866	-0.912	56.332	-0.055	-0.055	0.000	0.000	0.000	0.000
37	A	26	ALA	0	-0.010	-0.001	54.519	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	27	ASP	-1	-0.923	-0.973	55.513	-0.059	-0.059	0.000	0.000	0.000	0.000
39	A	28	SER	0	0.002	0.020	56.465	0.002	0.002	0.000	0.000	0.000	0.000
40	A	29	GLU	-1	-0.854	-0.949	56.581	-0.053	-0.053	0.000	0.000	0.000	0.000
41	A	30	SER	0	-0.052	-0.023	53.758	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	31	CYS	0	-0.037	-0.008	51.976	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	32	LYS	1	0.850	0.940	52.409	0.057	0.057	0.000	0.000	0.000	0.000
44	A	33	MET	0	0.011	0.000	52.430	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	34	PRO	0	-0.042	-0.010	48.115	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	35	GLN	0	0.009	0.011	48.644	0.004	0.004	0.000	0.000	0.000	0.000
47	A	36	THR	0	-0.021	-0.029	46.585	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	37	VAL	0	0.001	0.005	44.299	0.003	0.003	0.000	0.000	0.000	0.000
49	A	38	GLU	-1	-0.928	-0.966	44.281	-0.061	-0.061	0.000	0.000	0.000	0.000
50	A	39	TRP	0	0.062	0.012	36.872	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	40	SER	0	0.015	-0.003	41.388	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	41	LYS	1	0.981	0.995	42.838	0.057	0.057	0.000	0.000	0.000	0.000
53	A	42	LEU	0	0.042	0.028	39.838	0.000	0.000	0.000	0.000	0.000	0.000
54	A	43	ILE	0	-0.009	0.003	37.640	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	44	SER	0	-0.098	-0.041	41.295	0.002	0.002	0.000	0.000	0.000	0.000
56	A	45	GLU	-1	-0.958	-0.983	44.290	-0.064	-0.064	0.000	0.000	0.000	0.000
57	A	46	ASN	0	-0.060	-0.038	42.239	0.000	0.000	0.000	0.000	0.000	0.000
58	A	47	LYS	1	0.924	0.962	41.581	0.081	0.081	0.000	0.000	0.000	0.000
59	A	48	LYS	1	0.901	0.959	36.202	0.118	0.118	0.000	0.000	0.000	0.000
60	A	49	VAL	0	0.002	0.007	36.676	0.001	0.001	0.000	0.000	0.000	0.000
61	A	50	ILE	0	0.007	0.015	32.330	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	51	ILE	0	-0.027	-0.011	32.824	0.008	0.008	0.000	0.000	0.000	0.000
63	A	52	THR	0	-0.038	-0.033	29.402	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	53	GLY	0	0.052	0.041	29.902	0.013	0.013	0.000	0.000	0.000	0.000
65	A	54	ALA	0	0.015	-0.026	29.513	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	55	PRO	0	-0.060	-0.032	28.027	0.011	0.011	0.000	0.000	0.000	0.000
67	A	56	ALA	0	0.061	0.008	30.974	0.009	0.009	0.000	0.000	0.000	0.000
68	A	57	ALA	0	0.044	0.023	34.077	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	58	PHE	0	-0.030	-0.028	36.896	0.004	0.004	0.000	0.000	0.000	0.000
70	A	59	SER	0	-0.037	0.006	31.902	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	60	PRO	0	0.064	0.015	30.315	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	61	THR	0	0.016	-0.010	25.865	0.004	0.004	0.000	0.000	0.000	0.000
73	A	62	CYS	0	-0.056	0.025	29.101	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	63	THR	0	0.002	-0.002	31.310	0.005	0.005	0.000	0.000	0.000	0.000
75	A	64	VAL	0	-0.006	-0.006	31.450	0.005	0.005	0.000	0.000	0.000	0.000
76	A	65	SER	0	-0.028	-0.018	27.551	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	66	HIS	0	-0.014	0.023	28.576	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	67	ILE	0	0.006	-0.003	29.886	0.002	0.002	0.000	0.000	0.000	0.000
79	A	68	PRO	0	0.022	0.014	32.786	0.006	0.006	0.000	0.000	0.000	0.000
80	A	69	GLY	0	0.043	0.025	32.080	0.006	0.006	0.000	0.000	0.000	0.000
81	A	70	TYR	0	-0.022	-0.054	28.833	0.008	0.008	0.000	0.000	0.000	0.000
82	A	71	ILE	0	-0.025	-0.007	34.636	0.008	0.008	0.000	0.000	0.000	0.000
83	A	72	ASN	0	-0.054	-0.022	35.099	0.014	0.014	0.000	0.000	0.000	0.000
84	A	73	TYR	0	0.011	0.005	31.721	0.005	0.005	0.000	0.000	0.000	0.000
85	A	74	LEU	0	-0.004	0.014	36.806	0.003	0.003	0.000	0.000	0.000	0.000
86	A	75	ASP	-1	-0.895	-0.955	39.234	-0.103	-0.103	0.000	0.000	0.000	0.000
87	A	76	GLU	-1	-0.935	-0.962	36.124	-0.150	-0.150	0.000	0.000	0.000	0.000
88	A	77	LEU	0	-0.024	-0.029	34.085	0.001	0.001	0.000	0.000	0.000	0.000
89	A	78	VAL	0	-0.022	-0.007	38.126	0.003	0.003	0.000	0.000	0.000	0.000
90	A	79	LYS	1	0.893	0.939	41.628	0.100	0.100	0.000	0.000	0.000	0.000
91	A	80	GLU	-1	-0.918	-0.953	39.319	-0.105	-0.105	0.000	0.000	0.000	0.000
92	A	81	LYS	1	0.851	0.944	34.390	0.150	0.150	0.000	0.000	0.000	0.000
93	A	82	GLU	-1	-0.942	-0.959	38.242	-0.097	-0.097	0.000	0.000	0.000	0.000
94	A	83	VAL	0	-0.042	-0.019	36.443	0.000	0.000	0.000	0.000	0.000	0.000
95	A	84	ASP	-1	-0.819	-0.911	39.474	-0.091	-0.091	0.000	0.000	0.000	0.000
96	A	85	GLN	0	-0.050	-0.027	40.251	0.002	0.002	0.000	0.000	0.000	0.000
97	A	86	VAL	0	0.026	0.021	35.673	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	87	ILE	0	-0.035	-0.027	36.671	0.006	0.006	0.000	0.000	0.000	0.000
99	A	88	VAL	0	0.026	0.015	34.513	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	89	VAL	0	-0.007	-0.007	33.806	0.010	0.010	0.000	0.000	0.000	0.000
101	A	90	THR	0	0.018	0.019	33.859	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	91	VAL	0	0.015	0.007	34.558	0.006	0.006	0.000	0.000	0.000	0.000
103	A	92	ASP	-1	-0.854	-0.908	37.176	-0.115	-0.115	0.000	0.000	0.000	0.000
104	A	93	ASN	0	0.025	0.017	39.559	0.003	0.003	0.000	0.000	0.000	0.000
105	A	94	PRO	0	0.084	0.028	43.039	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	95	PHE	0	0.032	0.006	44.664	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	96	ALA	0	-0.033	-0.014	42.381	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	97	ASN	0	0.056	0.018	39.355	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	98	GLN	0	-0.045	-0.015	41.950	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	99	ALA	0	0.000	-0.008	44.914	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	100	TRP	0	0.007	0.008	34.333	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	101	ALA	0	0.057	0.043	41.175	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	102	LYS	1	0.929	0.960	42.144	0.077	0.077	0.000	0.000	0.000	0.000
114	A	103	SER	0	-0.134	-0.076	41.504	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	104	LEU	0	0.000	-0.003	37.097	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	105	GLY	0	-0.025	-0.004	40.854	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	106	VAL	0	-0.005	0.004	41.648	0.002	0.002	0.000	0.000	0.000	0.000
118	A	107	LYS	1	0.911	0.949	44.152	0.095	0.095	0.000	0.000	0.000	0.000
119	A	108	ASP	-1	-0.765	-0.839	46.523	-0.076	-0.076	0.000	0.000	0.000	0.000
120	A	109	THR	0	0.010	0.017	44.788	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	110	THR	0	-0.074	-0.077	45.956	0.000	0.000	0.000	0.000	0.000	0.000
122	A	111	HIS	0	-0.003	-0.014	42.715	0.003	0.003	0.000	0.000	0.000	0.000
123	A	112	ILE	0	0.011	0.024	38.269	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	113	LYS	1	0.824	0.900	40.655	0.095	0.095	0.000	0.000	0.000	0.000
125	A	114	PHE	0	0.019	0.000	38.142	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	115	ALA	0	-0.011	-0.001	38.643	0.006	0.006	0.000	0.000	0.000	0.000
127	A	116	SER	0	-0.015	-0.023	38.792	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	117	ASP	-1	-0.760	-0.886	35.617	-0.100	-0.100	0.000	0.000	0.000	0.000
129	A	118	PRO	0	0.028	0.003	38.056	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	119	GLY	0	-0.002	-0.007	38.692	0.002	0.002	0.000	0.000	0.000	0.000
131	A	120	CYS	0	-0.088	-0.022	32.242	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	121	ALA	0	-0.003	0.010	34.606	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	122	PHE	0	0.027	0.003	33.887	0.000	0.000	0.000	0.000	0.000	0.000
134	A	123	THR	0	-0.021	-0.010	30.321	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	124	LYS	1	0.919	0.950	30.612	0.080	0.080	0.000	0.000	0.000	0.000
136	A	125	SER	0	-0.119	-0.053	31.003	0.001	0.001	0.000	0.000	0.000	0.000
137	A	126	ILE	0	-0.026	-0.013	29.394	0.003	0.003	0.000	0.000	0.000	0.000
138	A	127	GLY	0	0.008	0.019	26.933	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	128	PHE	0	-0.069	-0.046	24.315	-0.023	-0.023	0.000	0.000	0.000	0.000
140	A	129	GLU	-1	-0.873	-0.950	27.078	-0.144	-0.144	0.000	0.000	0.000	0.000
141	A	130	LEU	0	-0.041	-0.024	25.055	-0.018	-0.018	0.000	0.000	0.000	0.000
142	A	131	ALA	0	-0.030	-0.016	27.006	0.012	0.012	0.000	0.000	0.000	0.000
143	A	132	VAL	0	-0.018	-0.014	27.954	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	133	GLY	0	0.014	0.015	30.443	0.003	0.003	0.000	0.000	0.000	0.000
145	A	134	ASP	-1	-0.912	-0.962	32.122	-0.070	-0.070	0.000	0.000	0.000	0.000
146	A	135	GLY	0	-0.037	-0.016	33.736	0.004	0.004	0.000	0.000	0.000	0.000
147	A	136	VAL	0	-0.021	0.002	34.586	0.000	0.000	0.000	0.000	0.000	0.000
148	A	137	TYR	0	-0.007	-0.018	29.446	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	138	TRP	0	0.020	0.012	30.940	0.001	0.001	0.000	0.000	0.000	0.000
150	A	139	SER	0	0.051	0.009	29.941	0.000	0.000	0.000	0.000	0.000	0.000
151	A	140	GLY	0	0.033	0.019	26.358	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	141	ARG	1	0.785	0.859	24.974	0.262	0.262	0.000	0.000	0.000	0.000
153	A	142	TRP	0	-0.008	-0.006	24.657	-0.029	-0.029	0.000	0.000	0.000	0.000
154	A	143	ALA	0	0.008	0.029	26.209	0.013	0.013	0.000	0.000	0.000	0.000
155	A	144	MET	0	-0.031	-0.018	27.196	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	145	VAL	0	0.029	0.026	29.673	0.004	0.004	0.000	0.000	0.000	0.000
157	A	146	VAL	0	-0.029	-0.016	31.867	0.002	0.002	0.000	0.000	0.000	0.000
158	A	147	GLU	-1	-0.823	-0.923	33.633	-0.129	-0.129	0.000	0.000	0.000	0.000
159	A	148	ASN	0	-0.023	-0.017	36.730	0.006	0.006	0.000	0.000	0.000	0.000
160	A	149	GLY	0	0.030	0.011	38.691	0.004	0.004	0.000	0.000	0.000	0.000
161	A	150	ILE	0	-0.060	-0.030	33.096	0.003	0.003	0.000	0.000	0.000	0.000
162	A	151	VAL	0	0.019	0.015	29.227	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	152	THR	0	-0.011	-0.005	30.168	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	153	TYR	0	-0.023	-0.035	23.451	-0.021	-0.021	0.000	0.000	0.000	0.000
165	A	154	ALA	0	0.019	0.000	25.481	0.014	0.014	0.000	0.000	0.000	0.000
166	A	155	ALA	0	0.027	0.024	21.389	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	156	LYS	1	0.993	0.998	20.824	0.263	0.263	0.000	0.000	0.000	0.000
168	A	157	GLU	-1	-0.740	-0.827	20.221	-0.436	-0.436	0.000	0.000	0.000	0.000
169	A	158	THR	0	-0.024	-0.020	15.336	0.015	0.015	0.000	0.000	0.000	0.000
170	A	159	ASN	0	-0.026	-0.004	15.945	0.081	0.081	0.000	0.000	0.000	0.000
171	A	160	PRO	0	0.036	0.029	20.040	0.002	0.002	0.000	0.000	0.000	0.000
172	A	161	GLY	0	0.002	0.001	23.592	0.015	0.015	0.000	0.000	0.000	0.000
173	A	162	THR	0	-0.030	-0.012	20.337	0.024	0.024	0.000	0.000	0.000	0.000
174	A	163	ASP	-1	-0.857	-0.918	18.224	-0.538	-0.538	0.000	0.000	0.000	0.000
175	A	164	VAL	0	-0.029	-0.030	21.587	0.034	0.034	0.000	0.000	0.000	0.000
176	A	165	THR	0	0.003	-0.015	18.624	-0.018	-0.018	0.000	0.000	0.000	0.000
177	A	166	VAL	0	-0.010	0.008	19.277	0.032	0.032	0.000	0.000	0.000	0.000
178	A	167	SER	0	-0.039	-0.037	22.054	0.040	0.040	0.000	0.000	0.000	0.000
179	A	168	SER	0	0.008	0.012	24.273	0.033	0.033	0.000	0.000	0.000	0.000
180	A	169	VAL	0	0.057	0.029	26.512	0.002	0.002	0.000	0.000	0.000	0.000
181	A	170	GLU	-1	-0.869	-0.940	26.125	-0.252	-0.252	0.000	0.000	0.000	0.000
182	A	171	SER	0	-0.035	-0.022	22.800	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	172	VAL	0	0.005	0.014	25.249	0.008	0.008	0.000	0.000	0.000	0.000
184	A	173	LEU	0	0.025	0.015	28.365	0.012	0.012	0.000	0.000	0.000	0.000
185	A	174	ALA	0	-0.073	-0.024	25.476	0.010	0.010	0.000	0.000	0.000	0.000
186	A	175	HIS	1	0.764	0.863	22.920	0.278	0.278	0.000	0.000	0.000	0.000
187	A	176	LEU	0	0.025	0.036	28.118	0.016	0.016	0.000	0.000	0.000	0.000

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