FMO DATABASE

FMODB ID: 6NJQZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1837031.864577
FMO2-HF: Nuclear repulsion	1765847.965914
FMO2-HF: Total energy	-71183.898663
FMO2-MP2: Total energy	-71388.157276

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.
-1.585	1.035	-0.009	-1.538	-1.075	0.001

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 : 0.048 / q_NPA : 0.027

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	0.875	0.917	3.901	2.203	4.445	-0.017	-1.378	-0.848	0.002
4	A	3	THR	0	0.028	0.009	7.419	-0.096	-0.096	0.000	0.000	0.000	0.000
5	A	4	THR	0	0.025	0.000	9.394	-0.040	-0.040	0.000	0.000	0.000	0.000
6	A	5	GLU	-1	-0.774	-0.870	7.549	-2.812	-2.812	0.000	0.000	0.000	0.000
7	A	6	TYR	0	0.066	0.023	3.655	-0.815	-0.437	0.008	-0.160	-0.227	-0.001
8	A	7	VAL	0	-0.039	-0.012	8.793	0.253	0.253	0.000	0.000	0.000	0.000
9	A	8	ALA	0	0.010	0.011	11.519	0.126	0.126	0.000	0.000	0.000	0.000
10	A	9	GLU	-1	-0.863	-0.931	8.361	-0.896	-0.896	0.000	0.000	0.000	0.000
11	A	10	ILE	0	-0.019	-0.004	10.839	0.181	0.181	0.000	0.000	0.000	0.000
12	A	11	LEU	0	-0.002	0.002	13.316	0.099	0.099	0.000	0.000	0.000	0.000
13	A	12	ASN	0	-0.011	-0.012	12.211	0.152	0.152	0.000	0.000	0.000	0.000
14	A	13	GLU	-1	-0.773	-0.848	11.945	-0.262	-0.262	0.000	0.000	0.000	0.000
15	A	14	LEU	0	-0.030	-0.028	15.609	0.067	0.067	0.000	0.000	0.000	0.000
16	A	15	HIS	0	-0.021	0.005	18.347	0.036	0.036	0.000	0.000	0.000	0.000
17	A	16	ASN	0	-0.017	-0.022	18.126	0.065	0.065	0.000	0.000	0.000	0.000
18	A	17	SER	0	0.009	0.003	19.334	0.042	0.042	0.000	0.000	0.000	0.000
19	A	18	ALA	0	0.047	0.001	21.096	0.027	0.027	0.000	0.000	0.000	0.000
20	A	19	ALA	0	-0.018	0.005	23.453	0.019	0.019	0.000	0.000	0.000	0.000
21	A	20	TYR	0	-0.083	-0.033	21.534	0.021	0.021	0.000	0.000	0.000	0.000
22	A	21	ILE	0	-0.048	-0.027	25.817	0.017	0.017	0.000	0.000	0.000	0.000
23	A	22	SER	0	-0.042	-0.006	28.886	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	23	ASN	0	0.034	-0.005	32.609	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	24	GLU	-1	-0.906	-0.942	34.862	-0.060	-0.060	0.000	0.000	0.000	0.000
26	A	25	GLU	-1	-0.942	-0.982	35.238	-0.048	-0.048	0.000	0.000	0.000	0.000
27	A	26	ALA	0	-0.003	-0.017	33.636	0.002	0.002	0.000	0.000	0.000	0.000
28	A	27	ASP	-1	-0.809	-0.918	35.638	-0.080	-0.080	0.000	0.000	0.000	0.000
29	A	28	GLN	0	0.039	0.022	38.677	0.006	0.006	0.000	0.000	0.000	0.000
30	A	29	LEU	0	-0.010	0.002	35.146	0.004	0.004	0.000	0.000	0.000	0.000
31	A	30	ALA	0	-0.015	-0.006	38.406	0.002	0.002	0.000	0.000	0.000	0.000
32	A	31	ASP	-1	-0.809	-0.900	39.872	-0.058	-0.058	0.000	0.000	0.000	0.000
33	A	32	HIS	0	-0.007	-0.006	41.628	0.003	0.003	0.000	0.000	0.000	0.000
34	A	33	ILE	0	-0.037	-0.023	37.781	0.002	0.002	0.000	0.000	0.000	0.000
35	A	34	LEU	0	-0.085	-0.046	42.395	0.001	0.001	0.000	0.000	0.000	0.000
36	A	35	SER	0	-0.062	-0.026	45.097	0.002	0.002	0.000	0.000	0.000	0.000
37	A	36	SER	0	-0.025	-0.002	45.081	0.002	0.002	0.000	0.000	0.000	0.000
38	A	37	HIS	0	-0.042	-0.005	46.948	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	38	GLN	0	-0.075	-0.053	46.031	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	39	ILE	0	-0.002	0.005	39.793	0.000	0.000	0.000	0.000	0.000	0.000
41	A	40	PHE	0	-0.038	-0.015	40.598	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	41	THR	0	-0.005	-0.008	34.922	0.001	0.001	0.000	0.000	0.000	0.000
43	A	42	ALA	0	0.015	-0.005	35.131	0.005	0.005	0.000	0.000	0.000	0.000
44	A	43	GLY	0	0.043	0.015	31.250	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	44	ALA	0	-0.005	-0.002	30.203	0.003	0.003	0.000	0.000	0.000	0.000
46	A	45	GLY	0	0.024	0.006	27.207	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	46	ARG	1	0.908	0.920	19.005	0.073	0.073	0.000	0.000	0.000	0.000
48	A	47	SER	0	0.032	0.020	25.425	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	48	GLY	0	-0.011	0.010	27.164	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	49	LEU	0	-0.015	-0.012	25.554	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	50	MET	0	-0.007	0.010	23.033	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	51	ALA	0	0.006	0.004	28.236	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	52	LYS	1	0.877	0.944	31.621	0.030	0.030	0.000	0.000	0.000	0.000
54	A	53	SER	0	-0.008	-0.005	28.638	0.001	0.001	0.000	0.000	0.000	0.000
55	A	54	PHE	0	0.036	0.015	31.349	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	55	ALA	0	0.011	-0.007	33.148	0.001	0.001	0.000	0.000	0.000	0.000
57	A	56	MET	0	-0.014	-0.003	33.360	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	57	ARG	1	0.953	0.987	31.292	0.112	0.112	0.000	0.000	0.000	0.000
59	A	58	LEU	0	0.012	-0.003	36.100	0.001	0.001	0.000	0.000	0.000	0.000
60	A	59	MET	0	0.011	0.019	38.810	0.002	0.002	0.000	0.000	0.000	0.000
61	A	60	HIS	0	-0.022	-0.007	35.689	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	61	MET	0	0.010	0.018	38.852	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	62	GLY	0	-0.019	-0.009	41.708	0.002	0.002	0.000	0.000	0.000	0.000
64	A	63	PHE	0	-0.024	-0.019	41.329	0.003	0.003	0.000	0.000	0.000	0.000
65	A	64	ASN	0	0.005	0.015	43.943	0.000	0.000	0.000	0.000	0.000	0.000
66	A	65	ALA	0	-0.004	0.000	39.900	0.002	0.002	0.000	0.000	0.000	0.000
67	A	66	HIS	0	0.011	-0.002	41.095	0.002	0.002	0.000	0.000	0.000	0.000
68	A	67	ILE	0	0.008	0.006	35.953	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	68	VAL	0	-0.008	-0.007	38.135	0.004	0.004	0.000	0.000	0.000	0.000
70	A	69	GLY	0	-0.032	-0.025	37.816	0.000	0.000	0.000	0.000	0.000	0.000
71	A	70	GLU	-1	-0.849	-0.900	36.568	-0.023	-0.023	0.000	0.000	0.000	0.000
72	A	71	ILE	0	-0.017	-0.015	40.388	0.001	0.001	0.000	0.000	0.000	0.000
73	A	72	LEU	0	-0.033	-0.024	43.401	0.001	0.001	0.000	0.000	0.000	0.000
74	A	73	THR	0	-0.047	-0.015	41.608	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	74	PRO	0	0.009	0.022	44.450	0.003	0.003	0.000	0.000	0.000	0.000
76	A	75	PRO	0	-0.039	-0.032	46.727	0.000	0.000	0.000	0.000	0.000	0.000
77	A	76	LEU	0	-0.007	0.000	44.916	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	77	ALA	0	-0.048	-0.031	48.136	0.002	0.002	0.000	0.000	0.000	0.000
79	A	78	GLU	-1	-0.923	-0.975	49.816	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	79	GLY	0	-0.005	-0.005	49.598	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	80	ASP	-1	-0.762	-0.862	46.111	-0.029	-0.029	0.000	0.000	0.000	0.000
82	A	81	LEU	0	-0.008	0.003	40.308	0.001	0.001	0.000	0.000	0.000	0.000
83	A	82	VAL	0	-0.029	-0.020	39.081	0.000	0.000	0.000	0.000	0.000	0.000
84	A	83	ILE	0	0.011	0.010	34.651	0.000	0.000	0.000	0.000	0.000	0.000
85	A	84	ILE	0	-0.039	-0.031	33.838	0.001	0.001	0.000	0.000	0.000	0.000
86	A	85	GLY	0	0.067	0.048	30.461	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	86	SER	0	-0.075	-0.066	29.261	0.009	0.009	0.000	0.000	0.000	0.000
88	A	87	GLY	0	0.069	0.052	26.006	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	88	SER	0	-0.013	-0.021	26.961	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	89	GLY	0	0.083	0.038	28.743	0.001	0.001	0.000	0.000	0.000	0.000
91	A	90	GLU	-1	-0.767	-0.882	31.588	0.028	0.028	0.000	0.000	0.000	0.000
92	A	91	THR	0	-0.026	0.001	31.181	0.006	0.006	0.000	0.000	0.000	0.000
93	A	92	LYS	1	0.940	0.956	33.403	-0.039	-0.039	0.000	0.000	0.000	0.000
94	A	93	SER	0	0.035	0.019	35.342	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	94	LEU	0	0.018	0.014	32.328	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	95	ILE	0	-0.013	0.003	36.342	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	96	HIS	0	0.002	-0.003	38.750	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	97	THR	0	-0.013	-0.015	39.133	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	98	ALA	0	0.023	0.023	39.298	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	99	ALA	0	0.053	0.028	41.304	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	100	LYS	1	0.868	0.936	44.326	0.003	0.003	0.000	0.000	0.000	0.000
102	A	101	ALA	0	0.059	0.038	43.633	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	102	LYS	1	0.830	0.895	44.197	0.016	0.016	0.000	0.000	0.000	0.000
104	A	103	SER	0	-0.109	-0.059	46.911	0.000	0.000	0.000	0.000	0.000	0.000
105	A	104	LEU	0	-0.069	-0.049	48.147	0.001	0.001	0.000	0.000	0.000	0.000
106	A	105	HIS	0	0.031	0.032	50.062	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	106	GLY	0	0.056	0.047	46.634	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	107	ILE	0	-0.014	0.001	43.250	0.002	0.002	0.000	0.000	0.000	0.000
109	A	108	VAL	0	-0.034	-0.031	39.351	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	109	ALA	0	0.058	0.039	37.466	0.000	0.000	0.000	0.000	0.000	0.000
111	A	110	ALA	0	-0.029	-0.016	34.708	0.001	0.001	0.000	0.000	0.000	0.000
112	A	111	LEU	0	0.016	0.019	30.254	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	112	THR	0	-0.025	-0.040	29.335	0.006	0.006	0.000	0.000	0.000	0.000
114	A	113	ILE	0	-0.016	0.009	23.916	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	114	ASN	0	-0.002	-0.002	28.118	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	115	PRO	0	0.037	0.025	31.065	0.002	0.002	0.000	0.000	0.000	0.000
117	A	116	GLU	-1	-0.884	-0.927	34.440	0.005	0.005	0.000	0.000	0.000	0.000
118	A	117	SER	0	-0.030	-0.017	32.943	0.005	0.005	0.000	0.000	0.000	0.000
119	A	118	SER	0	-0.014	-0.049	35.069	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	119	ILE	0	-0.079	-0.031	33.653	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	120	GLY	0	0.017	0.014	35.692	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	121	LYS	1	0.835	0.897	36.670	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	122	GLN	0	-0.073	-0.037	39.859	0.000	0.000	0.000	0.000	0.000	0.000
124	A	123	ALA	0	-0.046	-0.012	38.277	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	124	ASP	-1	-0.792	-0.863	40.377	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	125	LEU	0	-0.014	0.010	37.952	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	126	ILE	0	-0.022	-0.014	34.113	0.001	0.001	0.000	0.000	0.000	0.000
128	A	127	ILE	0	0.046	0.026	30.958	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	128	ARG	1	0.871	0.937	27.620	0.063	0.063	0.000	0.000	0.000	0.000
130	A	129	MET	0	-0.040	-0.010	25.801	-0.014	-0.014	0.000	0.000	0.000	0.000
131	A	130	PRO	0	-0.032	-0.020	22.866	0.015	0.015	0.000	0.000	0.000	0.000
132	A	131	GLY	0	0.037	-0.014	21.965	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	132	SER	0	-0.035	-0.019	22.871	0.021	0.021	0.000	0.000	0.000	0.000
134	A	133	PRO	0	0.024	-0.019	24.013	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	134	LYS	1	0.964	1.005	24.797	0.039	0.039	0.000	0.000	0.000	0.000
136	A	135	ASP	-1	-0.769	-0.865	23.064	-0.043	-0.043	0.000	0.000	0.000	0.000
137	A	136	GLN	0	-0.031	-0.019	19.017	0.009	0.009	0.000	0.000	0.000	0.000
138	A	137	SER	0	-0.061	-0.016	19.353	0.023	0.023	0.000	0.000	0.000	0.000
139	A	138	ASN	0	-0.065	-0.037	20.606	0.025	0.025	0.000	0.000	0.000	0.000
140	A	139	GLY	0	-0.015	-0.011	17.504	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	140	SER	0	-0.020	-0.002	17.878	-0.032	-0.032	0.000	0.000	0.000	0.000
142	A	141	TYR	0	0.041	0.022	18.659	-0.031	-0.031	0.000	0.000	0.000	0.000
143	A	142	LYS	1	0.932	0.969	12.876	0.265	0.265	0.000	0.000	0.000	0.000
144	A	143	THR	0	-0.023	-0.051	13.280	-0.027	-0.027	0.000	0.000	0.000	0.000
145	A	144	ILE	0	-0.012	0.001	6.760	0.094	0.094	0.000	0.000	0.000	0.000
146	A	145	GLN	0	-0.066	-0.041	10.066	0.078	0.078	0.000	0.000	0.000	0.000
147	A	146	PRO	0	0.004	-0.002	12.207	0.063	0.063	0.000	0.000	0.000	0.000
148	A	147	MET	0	-0.004	-0.005	14.896	-0.057	-0.057	0.000	0.000	0.000	0.000
149	A	148	GLY	0	0.060	0.033	18.253	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	149	SER	0	-0.044	-0.031	16.009	-0.019	-0.019	0.000	0.000	0.000	0.000
151	A	150	LEU	0	0.065	0.045	16.312	-0.017	-0.017	0.000	0.000	0.000	0.000
152	A	151	PHE	0	0.021	0.022	18.203	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	152	GLU	-1	-0.795	-0.891	21.239	-0.044	-0.044	0.000	0.000	0.000	0.000
154	A	153	GLN	0	0.010	-0.006	15.590	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	154	THR	0	-0.003	-0.023	21.128	-0.012	-0.012	0.000	0.000	0.000	0.000
156	A	155	LEU	0	-0.044	-0.016	23.096	0.004	0.004	0.000	0.000	0.000	0.000
157	A	156	LEU	0	-0.005	0.008	23.513	0.004	0.004	0.000	0.000	0.000	0.000
158	A	157	LEU	0	0.004	-0.001	21.583	0.000	0.000	0.000	0.000	0.000	0.000
159	A	158	PHE	0	0.029	0.014	25.848	0.005	0.005	0.000	0.000	0.000	0.000
160	A	159	TYR	0	-0.025	-0.031	28.444	0.010	0.010	0.000	0.000	0.000	0.000
161	A	160	ASP	-1	-0.850	-0.934	28.427	-0.130	-0.130	0.000	0.000	0.000	0.000
162	A	161	ALA	0	-0.042	-0.007	29.641	0.000	0.000	0.000	0.000	0.000	0.000
163	A	162	VAL	0	-0.001	-0.003	31.427	0.006	0.006	0.000	0.000	0.000	0.000
164	A	163	ILE	0	0.007	-0.003	33.486	0.006	0.006	0.000	0.000	0.000	0.000
165	A	164	LEU	0	0.001	0.000	31.335	0.003	0.003	0.000	0.000	0.000	0.000
166	A	165	LYS	1	0.803	0.903	35.305	0.092	0.092	0.000	0.000	0.000	0.000
167	A	166	LEU	0	-0.027	-0.012	37.515	0.006	0.006	0.000	0.000	0.000	0.000
168	A	167	MET	0	-0.032	-0.015	37.118	0.002	0.002	0.000	0.000	0.000	0.000
169	A	168	GLU	-1	-0.852	-0.901	39.269	-0.086	-0.086	0.000	0.000	0.000	0.000
170	A	169	LYS	1	0.822	0.898	41.036	0.073	0.073	0.000	0.000	0.000	0.000
171	A	170	LYS	1	0.847	0.932	43.156	0.064	0.064	0.000	0.000	0.000	0.000
172	A	171	GLY	0	-0.023	0.004	44.310	0.002	0.002	0.000	0.000	0.000	0.000
173	A	172	LEU	0	-0.058	-0.034	41.697	0.001	0.001	0.000	0.000	0.000	0.000
174	A	173	ASP	-1	-0.774	-0.887	40.105	-0.108	-0.108	0.000	0.000	0.000	0.000
175	A	174	SER	0	-0.044	-0.035	35.989	0.000	0.000	0.000	0.000	0.000	0.000
176	A	175	GLU	-1	-1.013	-0.990	38.191	-0.108	-0.108	0.000	0.000	0.000	0.000
177	A	176	THR	0	-0.071	-0.063	40.001	0.005	0.005	0.000	0.000	0.000	0.000
178	A	177	MET	0	-0.051	-0.001	38.714	0.005	0.005	0.000	0.000	0.000	0.000
179	A	178	PHE	0	-0.024	-0.007	42.183	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	179	THR	0	0.012	-0.002	38.879	0.000	0.000	0.000	0.000	0.000	0.000
181	A	180	HIS	0	-0.036	-0.015	42.211	0.003	0.003	0.000	0.000	0.000	0.000
182	A	181	HIS	0	-0.061	-0.036	39.662	0.001	0.001	0.000	0.000	0.000	0.000
183	A	182	ALA	0	0.013	0.004	40.133	0.003	0.003	0.000	0.000	0.000	0.000
184	A	183	ASN	0	0.012	-0.014	41.656	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	184	LEU	0	0.002	0.003	43.557	0.001	0.001	0.000	0.000	0.000	0.000
186	A	185	GLU	-1	-1.000	-0.978	39.255	-0.047	-0.047	0.000	0.000	0.000	0.000

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