FMO DATABASE

FMODB ID: Z6MQN

Calculation Name: 1M3S-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1M3S

Chain ID: A

ChEMBL ID:

UniProt ID: P42404

Base Structure: X-ray

Registration Date: 2023-09-20

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	186
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1840671.853558
FMO2-HF: Nuclear repulsion	1769487.297634
FMO2-HF: Total energy	-71184.555925
FMO2-MP2: Total energy	-71388.847473

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:0:GLY)

Summations of interaction energy for fragment #1(A:0: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.
-2.152	0.85	0.963	-2.08	-1.883	-0.007

Interaction energy analysis for fragmet #1(A:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : 0.019

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	2	LYS	1	0.861	0.904	3.874	2.678	4.478	-0.012	-1.054	-0.733	0.004
4	A	3	THR	0	0.034	0.002	7.184	-0.062	-0.062	0.000	0.000	0.000	0.000
5	A	4	THR	0	0.033	0.008	9.042	0.008	0.008	0.000	0.000	0.000	0.000
6	A	5	GLU	-1	-0.773	-0.855	7.551	-2.616	-2.616	0.000	0.000	0.000	0.000
7	A	6	TYR	0	0.052	0.013	2.604	-2.192	-0.990	0.975	-1.026	-1.150	-0.011
8	A	7	VAL	0	-0.025	-0.006	8.325	0.226	0.226	0.000	0.000	0.000	0.000
9	A	8	ALA	0	0.004	0.002	11.710	0.107	0.107	0.000	0.000	0.000	0.000
10	A	9	GLU	-1	-0.850	-0.917	8.633	-0.772	-0.772	0.000	0.000	0.000	0.000
11	A	10	ILE	0	-0.024	-0.012	11.162	0.164	0.164	0.000	0.000	0.000	0.000
12	A	11	LEU	0	0.004	-0.002	13.407	0.093	0.093	0.000	0.000	0.000	0.000
13	A	12	ASN	0	-0.037	-0.022	12.227	0.133	0.133	0.000	0.000	0.000	0.000
14	A	13	GLU	-1	-0.766	-0.854	12.011	-0.139	-0.139	0.000	0.000	0.000	0.000
15	A	14	LEU	0	-0.024	-0.020	15.715	0.058	0.058	0.000	0.000	0.000	0.000
16	A	15	HIS	0	-0.019	0.004	18.610	0.027	0.027	0.000	0.000	0.000	0.000
17	A	16	ASN	0	0.014	0.008	18.373	0.056	0.056	0.000	0.000	0.000	0.000
18	A	17	SER	0	-0.012	-0.012	19.690	0.036	0.036	0.000	0.000	0.000	0.000
19	A	18	ALA	0	0.038	-0.001	21.392	0.022	0.022	0.000	0.000	0.000	0.000
20	A	19	ALA	0	-0.018	0.002	23.678	0.015	0.015	0.000	0.000	0.000	0.000
21	A	20	TYR	0	-0.092	-0.052	21.307	0.016	0.016	0.000	0.000	0.000	0.000
22	A	21	ILE	0	-0.022	-0.005	25.960	0.017	0.017	0.000	0.000	0.000	0.000
23	A	22	SER	0	-0.066	-0.042	29.184	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	23	ASN	0	0.016	-0.014	33.005	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	24	GLU	-1	-0.910	-0.939	34.873	-0.047	-0.047	0.000	0.000	0.000	0.000
26	A	25	GLU	-1	-0.866	-0.937	35.246	-0.036	-0.036	0.000	0.000	0.000	0.000
27	A	26	ALA	0	-0.026	-0.014	33.805	0.003	0.003	0.000	0.000	0.000	0.000
28	A	27	ASP	-1	-0.789	-0.901	35.820	-0.063	-0.063	0.000	0.000	0.000	0.000
29	A	28	GLN	0	0.050	0.037	38.881	0.005	0.005	0.000	0.000	0.000	0.000
30	A	29	LEU	0	-0.010	-0.010	35.457	0.003	0.003	0.000	0.000	0.000	0.000
31	A	30	ALA	0	-0.002	-0.004	38.539	0.002	0.002	0.000	0.000	0.000	0.000
32	A	31	ASP	-1	-0.792	-0.907	40.013	-0.044	-0.044	0.000	0.000	0.000	0.000
33	A	32	HIS	0	-0.019	-0.006	41.846	0.003	0.003	0.000	0.000	0.000	0.000
34	A	33	ILE	0	-0.033	-0.019	37.883	0.002	0.002	0.000	0.000	0.000	0.000
35	A	34	LEU	0	-0.071	-0.032	42.449	0.001	0.001	0.000	0.000	0.000	0.000
36	A	35	SER	0	-0.089	-0.051	45.242	0.002	0.002	0.000	0.000	0.000	0.000
37	A	36	SER	0	-0.021	-0.011	45.245	0.002	0.002	0.000	0.000	0.000	0.000
38	A	37	HIS	0	-0.013	0.001	47.035	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	38	GLN	0	-0.097	-0.055	46.088	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	39	ILE	0	0.021	0.011	39.870	0.000	0.000	0.000	0.000	0.000	0.000
41	A	40	PHE	0	-0.025	-0.007	40.313	0.001	0.001	0.000	0.000	0.000	0.000
42	A	41	THR	0	-0.017	-0.020	34.641	0.001	0.001	0.000	0.000	0.000	0.000
43	A	42	ALA	0	0.013	-0.001	35.011	0.005	0.005	0.000	0.000	0.000	0.000
44	A	43	GLY	0	0.056	0.018	30.994	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	44	ALA	0	-0.017	-0.012	29.671	0.003	0.003	0.000	0.000	0.000	0.000
46	A	45	GLY	0	0.024	0.007	26.315	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	46	ARG	1	0.878	0.907	17.410	-0.050	-0.050	0.000	0.000	0.000	0.000
48	A	47	SER	0	0.011	-0.001	24.880	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	48	GLY	0	-0.017	0.002	26.668	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	49	LEU	0	-0.014	-0.011	25.205	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	50	MET	0	-0.027	0.003	22.358	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	51	ALA	0	0.055	0.041	27.865	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	52	LYS	1	0.856	0.934	31.309	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	53	SER	0	-0.044	-0.032	29.220	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	54	PHE	0	0.041	0.017	31.257	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	55	ALA	0	0.038	0.014	33.062	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	56	MET	0	-0.020	-0.007	32.858	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	57	ARG	1	0.855	0.908	29.911	0.077	0.077	0.000	0.000	0.000	0.000
59	A	58	LEU	0	0.021	0.006	35.695	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	59	MET	0	-0.001	0.018	38.532	0.000	0.000	0.000	0.000	0.000	0.000
61	A	60	HIS	0	-0.024	-0.021	34.982	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	61	MET	0	-0.010	-0.006	38.467	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	62	GLY	0	-0.035	-0.007	41.166	0.000	0.000	0.000	0.000	0.000	0.000
64	A	63	PHE	0	0.008	-0.004	41.093	0.002	0.002	0.000	0.000	0.000	0.000
65	A	64	ASN	0	-0.006	0.000	43.357	0.001	0.001	0.000	0.000	0.000	0.000
66	A	65	ALA	0	-0.016	-0.004	39.577	0.002	0.002	0.000	0.000	0.000	0.000
67	A	66	HIS	0	-0.003	-0.005	40.729	0.002	0.002	0.000	0.000	0.000	0.000
68	A	67	ILE	0	-0.003	-0.003	35.606	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	68	VAL	0	-0.014	-0.009	37.657	0.003	0.003	0.000	0.000	0.000	0.000
70	A	69	GLY	0	-0.046	-0.025	37.173	0.002	0.002	0.000	0.000	0.000	0.000
71	A	70	GLU	-1	-0.832	-0.901	36.086	0.012	0.012	0.000	0.000	0.000	0.000
72	A	71	ILE	0	-0.043	-0.034	39.809	0.000	0.000	0.000	0.000	0.000	0.000
73	A	72	LEU	0	-0.007	-0.005	42.551	0.000	0.000	0.000	0.000	0.000	0.000
74	A	73	THR	0	-0.027	-0.013	41.066	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	74	PRO	0	0.021	0.028	43.683	0.002	0.002	0.000	0.000	0.000	0.000
76	A	75	PRO	0	-0.034	-0.026	46.316	0.001	0.001	0.000	0.000	0.000	0.000
77	A	76	LEU	0	-0.020	-0.002	44.601	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	77	ALA	0	-0.031	-0.028	47.999	0.002	0.002	0.000	0.000	0.000	0.000
79	A	78	GLU	-1	-0.904	-0.959	49.657	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	79	GLY	0	-0.008	-0.002	49.808	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	80	ASP	-1	-0.763	-0.856	46.143	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	81	LEU	0	-0.007	0.003	40.593	0.001	0.001	0.000	0.000	0.000	0.000
83	A	82	VAL	0	-0.032	-0.024	38.896	0.001	0.001	0.000	0.000	0.000	0.000
84	A	83	ILE	0	0.009	0.015	34.670	0.000	0.000	0.000	0.000	0.000	0.000
85	A	84	ILE	0	-0.020	-0.018	33.980	0.003	0.003	0.000	0.000	0.000	0.000
86	A	85	GLY	0	0.057	0.039	30.321	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	86	SER	0	-0.059	-0.051	29.181	0.011	0.011	0.000	0.000	0.000	0.000
88	A	87	GLY	0	0.054	0.037	26.108	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	88	SER	0	0.018	-0.009	27.125	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	89	GLY	0	0.068	0.035	28.796	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	90	GLU	-1	-0.770	-0.871	31.685	0.047	0.047	0.000	0.000	0.000	0.000
92	A	91	THR	0	0.004	0.008	31.197	0.008	0.008	0.000	0.000	0.000	0.000
93	A	92	LYS	1	0.895	0.929	33.345	-0.065	-0.065	0.000	0.000	0.000	0.000
94	A	93	SER	0	0.040	0.025	35.055	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	94	LEU	0	-0.001	0.018	32.267	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	95	ILE	0	0.010	0.008	36.376	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	96	HIS	0	0.005	0.005	38.843	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	97	THR	0	-0.014	-0.019	38.873	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	98	ALA	0	0.023	0.015	39.639	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	99	ALA	0	0.056	0.037	41.521	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	100	LYS	1	0.799	0.907	44.330	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	101	ALA	0	0.075	0.040	43.666	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	102	LYS	1	0.840	0.897	44.508	0.000	0.000	0.000	0.000	0.000	0.000
104	A	103	SER	0	-0.075	-0.047	47.171	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	104	LEU	0	-0.082	-0.055	48.045	0.002	0.002	0.000	0.000	0.000	0.000
106	A	105	HIS	0	0.008	0.013	50.552	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	106	GLY	0	0.056	0.052	46.961	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	107	ILE	0	-0.030	-0.008	43.270	0.002	0.002	0.000	0.000	0.000	0.000
109	A	108	VAL	0	-0.030	-0.023	39.638	0.001	0.001	0.000	0.000	0.000	0.000
110	A	109	ALA	0	0.046	0.024	37.863	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	110	ALA	0	-0.032	-0.012	34.711	0.001	0.001	0.000	0.000	0.000	0.000
112	A	111	LEU	0	0.015	0.016	30.298	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	112	THR	0	-0.019	-0.034	29.323	0.008	0.008	0.000	0.000	0.000	0.000
114	A	113	ILE	0	-0.036	0.005	24.022	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	114	ASN	0	0.000	-0.002	28.169	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	115	PRO	0	0.045	0.028	31.313	0.002	0.002	0.000	0.000	0.000	0.000
117	A	116	GLU	-1	-0.860	-0.921	34.634	0.016	0.016	0.000	0.000	0.000	0.000
118	A	117	SER	0	-0.074	-0.033	33.300	0.004	0.004	0.000	0.000	0.000	0.000
119	A	118	SER	0	-0.007	-0.045	35.416	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	119	ILE	0	-0.060	-0.015	33.721	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	120	GLY	0	0.015	0.013	36.001	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	121	LYS	1	0.846	0.901	36.951	-0.022	-0.022	0.000	0.000	0.000	0.000
123	A	122	GLN	0	-0.101	-0.055	40.031	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	123	ALA	0	-0.029	-0.009	38.685	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	124	ASP	-1	-0.801	-0.869	40.716	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	125	LEU	0	-0.017	0.006	38.147	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	126	ILE	0	-0.012	-0.014	34.101	0.003	0.003	0.000	0.000	0.000	0.000
128	A	127	ILE	0	0.052	0.033	30.825	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	128	ARG	1	0.808	0.886	27.314	0.046	0.046	0.000	0.000	0.000	0.000
130	A	129	MET	0	0.009	0.016	25.815	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	130	PRO	0	-0.068	-0.018	23.040	0.011	0.011	0.000	0.000	0.000	0.000
132	A	131	GLY	0	0.032	-0.003	21.958	0.003	0.003	0.000	0.000	0.000	0.000
133	A	132	SER	0	-0.050	-0.046	22.990	0.022	0.022	0.000	0.000	0.000	0.000
134	A	133	PRO	0	0.026	-0.012	24.257	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	134	LYS	1	0.951	0.990	25.080	0.028	0.028	0.000	0.000	0.000	0.000
136	A	135	ASP	-1	-0.796	-0.881	22.936	-0.026	-0.026	0.000	0.000	0.000	0.000
137	A	136	GLN	0	0.012	0.002	19.070	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	137	SER	0	-0.057	-0.009	19.210	0.028	0.028	0.000	0.000	0.000	0.000
139	A	138	ASN	0	-0.056	-0.033	20.411	0.011	0.011	0.000	0.000	0.000	0.000
140	A	139	GLY	0	0.022	0.011	17.608	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	140	SER	0	-0.022	-0.004	17.956	-0.036	-0.036	0.000	0.000	0.000	0.000
142	A	141	TYR	0	0.048	0.023	18.080	-0.027	-0.027	0.000	0.000	0.000	0.000
143	A	142	LYS	1	0.916	0.956	13.275	0.264	0.264	0.000	0.000	0.000	0.000
144	A	143	THR	0	-0.037	-0.055	13.188	-0.023	-0.023	0.000	0.000	0.000	0.000
145	A	144	ILE	0	-0.008	0.001	6.775	0.083	0.083	0.000	0.000	0.000	0.000
146	A	145	GLN	0	-0.048	-0.030	10.134	0.165	0.165	0.000	0.000	0.000	0.000
147	A	146	PRO	0	-0.007	-0.009	11.921	0.047	0.047	0.000	0.000	0.000	0.000
148	A	147	MET	0	0.015	-0.001	14.729	-0.076	-0.076	0.000	0.000	0.000	0.000
149	A	148	GLY	0	0.060	0.043	18.026	-0.021	-0.021	0.000	0.000	0.000	0.000
150	A	149	SER	0	-0.046	-0.036	15.933	-0.028	-0.028	0.000	0.000	0.000	0.000
151	A	150	LEU	0	0.058	0.058	16.292	-0.020	-0.020	0.000	0.000	0.000	0.000
152	A	151	PHE	0	0.045	0.040	18.361	-0.017	-0.017	0.000	0.000	0.000	0.000
153	A	152	GLU	-1	-0.791	-0.876	21.217	0.032	0.032	0.000	0.000	0.000	0.000
154	A	153	GLN	0	0.022	-0.005	15.658	-0.024	-0.024	0.000	0.000	0.000	0.000
155	A	154	THR	0	0.009	-0.012	21.254	-0.018	-0.018	0.000	0.000	0.000	0.000
156	A	155	LEU	0	-0.060	-0.021	23.396	0.000	0.000	0.000	0.000	0.000	0.000
157	A	156	LEU	0	-0.004	-0.002	23.082	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	157	LEU	0	0.003	-0.004	21.492	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	158	PHE	0	0.029	0.012	25.726	0.000	0.000	0.000	0.000	0.000	0.000
160	A	159	TYR	0	0.005	-0.008	28.684	0.006	0.006	0.000	0.000	0.000	0.000
161	A	160	ASP	-1	-0.739	-0.865	28.644	-0.086	-0.086	0.000	0.000	0.000	0.000
162	A	161	ALA	0	-0.030	-0.002	29.549	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	162	VAL	0	-0.003	-0.005	31.333	0.003	0.003	0.000	0.000	0.000	0.000
164	A	163	ILE	0	-0.014	-0.004	33.425	0.004	0.004	0.000	0.000	0.000	0.000
165	A	164	LEU	0	0.026	0.002	31.298	0.002	0.002	0.000	0.000	0.000	0.000
166	A	165	LYS	1	0.776	0.897	35.311	0.073	0.073	0.000	0.000	0.000	0.000
167	A	166	LEU	0	-0.020	-0.013	37.528	0.004	0.004	0.000	0.000	0.000	0.000
168	A	167	MET	0	-0.058	-0.017	36.953	0.002	0.002	0.000	0.000	0.000	0.000
169	A	168	GLU	-1	-0.827	-0.894	39.353	-0.070	-0.070	0.000	0.000	0.000	0.000
170	A	169	LYS	1	0.780	0.883	41.099	0.055	0.055	0.000	0.000	0.000	0.000
171	A	170	LYS	1	0.844	0.932	43.214	0.047	0.047	0.000	0.000	0.000	0.000
172	A	171	GLY	0	-0.029	0.001	44.320	0.002	0.002	0.000	0.000	0.000	0.000
173	A	172	LEU	0	-0.049	-0.024	41.522	0.000	0.000	0.000	0.000	0.000	0.000
174	A	173	ASP	-1	-0.749	-0.872	39.721	-0.088	-0.088	0.000	0.000	0.000	0.000
175	A	174	SER	0	-0.063	-0.042	35.449	0.001	0.001	0.000	0.000	0.000	0.000
176	A	175	GLU	-1	-1.007	-0.992	37.683	-0.089	-0.089	0.000	0.000	0.000	0.000
177	A	176	THR	0	-0.072	-0.066	39.735	0.005	0.005	0.000	0.000	0.000	0.000
178	A	177	MET	0	-0.052	-0.010	38.164	0.005	0.005	0.000	0.000	0.000	0.000
179	A	178	PHE	0	-0.016	-0.003	41.514	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	179	THR	0	0.008	0.002	38.519	0.001	0.001	0.000	0.000	0.000	0.000
181	A	180	HIS	0	-0.013	0.001	41.793	0.002	0.002	0.000	0.000	0.000	0.000
182	A	181	HIS	0	-0.072	-0.040	38.829	0.003	0.003	0.000	0.000	0.000	0.000
183	A	182	ALA	0	0.012	0.004	39.146	0.002	0.002	0.000	0.000	0.000	0.000
184	A	183	ASN	0	0.020	-0.008	40.684	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	184	LEU	0	-0.037	-0.016	42.707	0.001	0.001	0.000	0.000	0.000	0.000
186	A	185	GLU	-1	-0.985	-0.975	38.876	-0.017	-0.017	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY)