FMO DATABASE

FMODB ID: Z6MJN

Calculation Name: 1FMD-3-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1FMD

Chain ID: 3

ChEMBL ID:

UniProt ID: P15072

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	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	219
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2204838.140938
FMO2-HF: Nuclear repulsion	2119260.757932
FMO2-HF: Total energy	-85577.383006
FMO2-MP2: Total energy	-85822.566606

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(3:1:GLY)

Summations of interaction energy for fragment #1(3:1: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.
0.037	1.91	-0.015	-1.008	-0.851	0.005

Interaction energy analysis for fragmet #1(3:1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : 0.020

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	3	3	PHE	0	-0.010	-0.020	3.783	-0.109	1.764	-0.015	-1.008	-0.851	0.005
4	3	4	PRO	0	-0.024	0.004	5.456	0.309	0.309	0.000	0.000	0.000	0.000
5	3	5	VAL	0	0.047	0.014	8.080	0.080	0.080	0.000	0.000	0.000	0.000
6	3	6	ALA	0	0.009	0.013	11.782	0.077	0.077	0.000	0.000	0.000	0.000
7	3	7	CYS	0	-0.054	-0.041	14.981	-0.031	-0.031	0.000	0.000	0.000	0.000
8	3	8	SER	0	-0.015	-0.001	17.545	0.043	0.043	0.000	0.000	0.000	0.000
9	3	9	ASP	-1	-0.842	-0.915	20.662	-0.100	-0.100	0.000	0.000	0.000	0.000
10	3	10	GLY	0	-0.076	-0.040	23.736	0.003	0.003	0.000	0.000	0.000	0.000
11	3	11	TYR	0	-0.009	-0.005	23.328	-0.003	-0.003	0.000	0.000	0.000	0.000
12	3	12	GLY	0	0.006	0.001	24.383	-0.010	-0.010	0.000	0.000	0.000	0.000
13	3	13	ASN	0	-0.033	-0.022	25.663	-0.009	-0.009	0.000	0.000	0.000	0.000
14	3	14	MET	0	0.005	-0.001	29.037	-0.005	-0.005	0.000	0.000	0.000	0.000
15	3	15	VAL	0	0.002	0.003	31.025	-0.004	-0.004	0.000	0.000	0.000	0.000
16	3	16	THR	0	-0.015	-0.016	33.918	-0.006	-0.006	0.000	0.000	0.000	0.000
17	3	17	THR	0	0.009	-0.002	36.065	0.002	0.002	0.000	0.000	0.000	0.000
18	3	18	ASP	-1	-0.856	-0.906	30.357	-0.172	-0.172	0.000	0.000	0.000	0.000
19	3	19	PRO	0	0.003	0.002	31.355	0.000	0.000	0.000	0.000	0.000	0.000
20	3	20	LYS	1	0.853	0.937	26.429	0.191	0.191	0.000	0.000	0.000	0.000
21	3	21	THR	0	-0.005	-0.014	29.179	0.013	0.013	0.000	0.000	0.000	0.000
22	3	22	ALA	0	-0.030	-0.007	28.715	-0.014	-0.014	0.000	0.000	0.000	0.000
23	3	23	ASP	-1	-0.880	-0.925	24.432	-0.303	-0.303	0.000	0.000	0.000	0.000
24	3	24	PRO	0	-0.043	-0.022	27.584	0.020	0.020	0.000	0.000	0.000	0.000
25	3	25	ALA	0	0.011	-0.015	29.145	-0.009	-0.009	0.000	0.000	0.000	0.000
26	3	26	TYR	0	-0.027	-0.001	31.331	0.002	0.002	0.000	0.000	0.000	0.000
27	3	27	GLY	0	0.037	0.011	33.692	0.000	0.000	0.000	0.000	0.000	0.000
28	3	28	LYS	1	0.903	0.942	32.633	0.191	0.191	0.000	0.000	0.000	0.000
29	3	29	VAL	0	0.052	0.039	36.683	0.007	0.007	0.000	0.000	0.000	0.000
30	3	30	TYR	0	-0.023	-0.020	38.628	-0.004	-0.004	0.000	0.000	0.000	0.000
31	3	31	ASN	0	-0.010	-0.011	42.450	0.005	0.005	0.000	0.000	0.000	0.000
32	3	32	PRO	0	0.046	0.032	45.266	0.001	0.001	0.000	0.000	0.000	0.000
33	3	33	PRO	0	-0.012	-0.004	48.616	-0.002	-0.002	0.000	0.000	0.000	0.000
34	3	34	ARG	1	0.985	0.988	44.639	0.102	0.102	0.000	0.000	0.000	0.000
35	3	35	THR	0	-0.012	-0.025	51.516	-0.001	-0.001	0.000	0.000	0.000	0.000
36	3	36	ALA	0	0.006	0.010	52.813	0.002	0.002	0.000	0.000	0.000	0.000
37	3	37	LEU	0	-0.014	0.012	53.397	0.002	0.002	0.000	0.000	0.000	0.000
38	3	38	PRO	0	0.006	-0.018	56.129	-0.001	-0.001	0.000	0.000	0.000	0.000
39	3	39	GLY	0	0.021	0.011	57.587	-0.001	-0.001	0.000	0.000	0.000	0.000
40	3	40	ARG	1	0.945	0.993	47.347	0.085	0.085	0.000	0.000	0.000	0.000
41	3	41	PHE	0	0.026	0.016	52.789	0.002	0.002	0.000	0.000	0.000	0.000
42	3	42	THR	0	-0.021	-0.031	48.810	-0.003	-0.003	0.000	0.000	0.000	0.000
43	3	43	ASN	0	0.046	0.023	49.535	0.000	0.000	0.000	0.000	0.000	0.000
44	3	44	TYR	0	0.029	0.009	49.730	0.001	0.001	0.000	0.000	0.000	0.000
45	3	45	LEU	0	0.070	0.019	53.490	0.002	0.002	0.000	0.000	0.000	0.000
46	3	46	ASP	-1	-0.868	-0.905	54.561	-0.064	-0.064	0.000	0.000	0.000	0.000
47	3	47	VAL	0	-0.042	-0.036	56.620	0.002	0.002	0.000	0.000	0.000	0.000
48	3	48	ALA	0	-0.018	-0.001	58.239	0.002	0.002	0.000	0.000	0.000	0.000
49	3	49	GLU	-1	-0.890	-0.925	59.117	-0.051	-0.051	0.000	0.000	0.000	0.000
50	3	50	ALA	0	-0.081	-0.046	61.318	0.002	0.002	0.000	0.000	0.000	0.000
51	3	51	CYS	0	-0.078	-0.044	62.431	0.001	0.001	0.000	0.000	0.000	0.000
52	3	52	PRO	0	-0.017	0.016	64.202	-0.001	-0.001	0.000	0.000	0.000	0.000
53	3	53	THR	0	0.006	0.000	64.793	0.000	0.000	0.000	0.000	0.000	0.000
54	3	54	PHE	0	-0.019	-0.024	67.222	0.001	0.001	0.000	0.000	0.000	0.000
55	3	55	LEU	0	-0.002	0.023	69.141	-0.001	-0.001	0.000	0.000	0.000	0.000
56	3	56	MET	0	-0.074	-0.037	70.813	0.001	0.001	0.000	0.000	0.000	0.000
57	3	57	PHE	0	-0.007	-0.017	72.700	0.000	0.000	0.000	0.000	0.000	0.000
58	3	58	GLU	-1	-0.899	-0.958	75.186	-0.026	-0.026	0.000	0.000	0.000	0.000
59	3	59	ASN	0	-0.088	-0.050	74.831	0.000	0.000	0.000	0.000	0.000	0.000
60	3	61	VAL	0	0.014	0.029	75.821	-0.001	-0.001	0.000	0.000	0.000	0.000
61	3	62	PRO	0	0.032	0.023	73.967	0.000	0.000	0.000	0.000	0.000	0.000
62	3	63	TYR	0	-0.014	-0.016	75.179	0.000	0.000	0.000	0.000	0.000	0.000
63	3	64	VAL	0	0.040	0.037	78.011	0.000	0.000	0.000	0.000	0.000	0.000
64	3	65	SER	0	-0.044	-0.033	80.473	0.000	0.000	0.000	0.000	0.000	0.000
65	3	66	THR	0	0.014	-0.001	84.219	0.000	0.000	0.000	0.000	0.000	0.000
66	3	67	ARG	1	0.910	0.944	86.967	0.020	0.020	0.000	0.000	0.000	0.000
67	3	68	THR	0	-0.001	-0.019	88.698	0.000	0.000	0.000	0.000	0.000	0.000
68	3	69	ASP	-1	-0.857	-0.932	90.756	-0.019	-0.019	0.000	0.000	0.000	0.000
69	3	70	GLY	0	-0.017	0.003	92.047	0.000	0.000	0.000	0.000	0.000	0.000
70	3	71	GLN	0	0.038	0.012	88.515	-0.001	-0.001	0.000	0.000	0.000	0.000
71	3	72	ARG	1	0.905	0.975	85.543	0.021	0.021	0.000	0.000	0.000	0.000
72	3	73	LEU	0	0.046	0.026	79.724	0.000	0.000	0.000	0.000	0.000	0.000
73	3	74	LEU	0	-0.089	-0.049	81.232	0.000	0.000	0.000	0.000	0.000	0.000
74	3	75	ALA	0	0.022	0.014	76.660	0.000	0.000	0.000	0.000	0.000	0.000
75	3	76	LYS	1	0.930	0.969	74.844	0.025	0.025	0.000	0.000	0.000	0.000
76	3	77	PHE	0	-0.087	-0.036	69.445	0.000	0.000	0.000	0.000	0.000	0.000
77	3	78	ASP	-1	-0.758	-0.910	67.862	-0.030	-0.030	0.000	0.000	0.000	0.000
78	3	79	VAL	0	-0.044	0.007	64.900	-0.001	-0.001	0.000	0.000	0.000	0.000
79	3	80	SER	0	0.056	0.023	62.690	-0.001	-0.001	0.000	0.000	0.000	0.000
80	3	81	LEU	0	-0.024	-0.027	59.258	0.000	0.000	0.000	0.000	0.000	0.000
81	3	82	ALA	0	0.015	0.005	61.417	-0.001	-0.001	0.000	0.000	0.000	0.000
82	3	83	ALA	0	-0.003	0.013	62.847	0.001	0.001	0.000	0.000	0.000	0.000
83	3	84	LYS	1	1.027	1.004	66.574	0.029	0.029	0.000	0.000	0.000	0.000
84	3	85	HIS	0	0.048	0.057	68.861	-0.001	-0.001	0.000	0.000	0.000	0.000
85	3	86	MET	0	0.008	0.034	64.500	0.000	0.000	0.000	0.000	0.000	0.000
86	3	87	SER	0	0.006	-0.037	64.735	0.000	0.000	0.000	0.000	0.000	0.000
87	3	88	ASN	0	-0.067	-0.038	64.602	0.000	0.000	0.000	0.000	0.000	0.000
88	3	89	THR	0	-0.022	-0.004	63.458	-0.001	-0.001	0.000	0.000	0.000	0.000
89	3	90	TYR	0	0.058	0.010	57.248	-0.002	-0.002	0.000	0.000	0.000	0.000
90	3	91	LEU	0	0.026	0.006	59.453	-0.002	-0.002	0.000	0.000	0.000	0.000
91	3	92	ALA	0	0.033	0.017	59.129	-0.001	-0.001	0.000	0.000	0.000	0.000
92	3	93	GLY	0	-0.020	-0.010	58.874	-0.001	-0.001	0.000	0.000	0.000	0.000
93	3	94	LEU	0	-0.061	-0.020	53.844	-0.002	-0.002	0.000	0.000	0.000	0.000
94	3	95	ALA	0	0.030	-0.016	54.664	-0.002	-0.002	0.000	0.000	0.000	0.000
95	3	96	GLN	0	-0.030	-0.002	54.882	0.001	0.001	0.000	0.000	0.000	0.000
96	3	97	TYR	0	-0.020	0.004	50.434	0.000	0.000	0.000	0.000	0.000	0.000
97	3	98	TYR	0	0.015	0.024	48.277	-0.005	-0.005	0.000	0.000	0.000	0.000
98	3	99	THR	0	-0.011	0.037	49.156	0.003	0.003	0.000	0.000	0.000	0.000
99	3	100	GLN	0	-0.021	-0.033	49.642	0.003	0.003	0.000	0.000	0.000	0.000
100	3	101	TYR	0	-0.012	-0.012	53.025	-0.002	-0.002	0.000	0.000	0.000	0.000
101	3	102	THR	0	0.101	0.010	55.046	0.001	0.001	0.000	0.000	0.000	0.000
102	3	103	GLY	0	-0.016	0.023	57.067	-0.002	-0.002	0.000	0.000	0.000	0.000
103	3	104	THR	0	-0.044	0.007	59.499	0.002	0.002	0.000	0.000	0.000	0.000
104	3	105	ILE	0	-0.016	-0.013	62.199	-0.002	-0.002	0.000	0.000	0.000	0.000
105	3	106	ASN	0	0.004	0.013	64.542	0.002	0.002	0.000	0.000	0.000	0.000
106	3	107	LEU	0	0.028	0.016	67.372	-0.001	-0.001	0.000	0.000	0.000	0.000
107	3	108	HIS	0	-0.058	-0.052	67.747	0.001	0.001	0.000	0.000	0.000	0.000
108	3	109	PHE	0	0.036	0.007	72.816	0.000	0.000	0.000	0.000	0.000	0.000
109	3	110	MET	0	-0.032	-0.016	75.709	0.000	0.000	0.000	0.000	0.000	0.000
110	3	111	PHE	0	-0.008	-0.007	78.336	0.000	0.000	0.000	0.000	0.000	0.000
111	3	112	THR	0	-0.034	-0.039	81.001	0.000	0.000	0.000	0.000	0.000	0.000
112	3	113	GLY	0	-0.002	0.022	83.430	0.000	0.000	0.000	0.000	0.000	0.000
113	3	114	PRO	0	0.010	0.022	87.148	0.000	0.000	0.000	0.000	0.000	0.000
114	3	115	THR	0	0.005	-0.019	90.099	0.000	0.000	0.000	0.000	0.000	0.000
115	3	116	ASP	-1	-0.993	-0.997	91.488	-0.021	-0.021	0.000	0.000	0.000	0.000
116	3	117	ALA	0	-0.001	0.023	90.238	0.001	0.001	0.000	0.000	0.000	0.000
117	3	118	LYS	1	0.909	0.956	89.830	0.021	0.021	0.000	0.000	0.000	0.000
118	3	119	ALA	0	0.050	0.006	86.941	0.001	0.001	0.000	0.000	0.000	0.000
119	3	120	ARG	1	0.787	0.877	85.983	0.023	0.023	0.000	0.000	0.000	0.000
120	3	121	TYR	0	-0.008	0.002	81.916	0.001	0.001	0.000	0.000	0.000	0.000
121	3	122	MET	0	0.052	0.038	80.462	0.000	0.000	0.000	0.000	0.000	0.000
122	3	123	VAL	0	-0.038	0.002	74.821	0.000	0.000	0.000	0.000	0.000	0.000
123	3	124	ALA	0	0.028	0.007	75.821	0.000	0.000	0.000	0.000	0.000	0.000
124	3	125	TYR	0	-0.021	-0.006	67.020	0.000	0.000	0.000	0.000	0.000	0.000
125	3	126	VAL	0	-0.030	-0.028	72.819	0.001	0.001	0.000	0.000	0.000	0.000
126	3	127	PRO	0	0.041	0.027	69.872	-0.001	-0.001	0.000	0.000	0.000	0.000
127	3	128	PRO	0	0.008	-0.001	67.060	0.001	0.001	0.000	0.000	0.000	0.000
128	3	129	GLY	0	-0.014	-0.010	70.381	0.000	0.000	0.000	0.000	0.000	0.000
129	3	130	MET	0	-0.045	-0.019	72.408	0.001	0.001	0.000	0.000	0.000	0.000
130	3	131	ASP	-1	-0.897	-0.937	74.613	-0.022	-0.022	0.000	0.000	0.000	0.000
131	3	132	ALA	0	-0.078	-0.053	75.487	0.000	0.000	0.000	0.000	0.000	0.000
132	3	133	PRO	0	0.035	0.044	77.205	0.000	0.000	0.000	0.000	0.000	0.000
133	3	134	ASP	-1	-0.890	-0.953	80.590	-0.021	-0.021	0.000	0.000	0.000	0.000
134	3	135	ASN	0	-0.003	-0.020	83.025	0.000	0.000	0.000	0.000	0.000	0.000
135	3	136	PRO	0	0.045	0.013	83.419	0.000	0.000	0.000	0.000	0.000	0.000
136	3	137	GLU	-1	-0.870	-0.957	83.744	-0.020	-0.020	0.000	0.000	0.000	0.000
137	3	138	GLU	-1	-0.936	-0.957	82.655	-0.020	-0.020	0.000	0.000	0.000	0.000
138	3	139	ALA	0	0.007	-0.009	79.627	0.000	0.000	0.000	0.000	0.000	0.000
139	3	140	ALA	0	-0.084	-0.037	79.663	-0.001	-0.001	0.000	0.000	0.000	0.000
140	3	141	HIS	0	-0.047	-0.024	80.168	0.000	0.000	0.000	0.000	0.000	0.000
141	3	142	CYS	0	-0.048	0.002	75.120	0.000	0.000	0.000	0.000	0.000	0.000
142	3	143	ILE	0	0.006	-0.001	71.848	0.000	0.000	0.000	0.000	0.000	0.000
143	3	144	HIS	0	-0.051	-0.026	74.987	0.000	0.000	0.000	0.000	0.000	0.000
144	3	145	ALA	0	-0.013	-0.009	76.827	0.000	0.000	0.000	0.000	0.000	0.000
145	3	146	GLU	-1	-0.812	-0.897	78.671	-0.023	-0.023	0.000	0.000	0.000	0.000
146	3	147	TRP	0	-0.047	-0.039	78.412	0.000	0.000	0.000	0.000	0.000	0.000
147	3	148	ASP	-1	-0.890	-0.917	82.974	-0.024	-0.024	0.000	0.000	0.000	0.000
148	3	149	THR	0	0.004	0.009	84.332	-0.001	-0.001	0.000	0.000	0.000	0.000
149	3	150	GLY	0	0.037	0.001	85.396	0.001	0.001	0.000	0.000	0.000	0.000
150	3	151	LEU	0	-0.060	-0.024	83.811	0.000	0.000	0.000	0.000	0.000	0.000
151	3	152	ASN	0	-0.023	-0.020	80.291	0.000	0.000	0.000	0.000	0.000	0.000
152	3	153	SER	0	0.076	0.037	79.689	0.000	0.000	0.000	0.000	0.000	0.000
153	3	154	LYS	1	0.889	0.958	71.002	0.037	0.037	0.000	0.000	0.000	0.000
154	3	155	PHE	0	0.054	0.044	76.159	0.000	0.000	0.000	0.000	0.000	0.000
155	3	156	THR	0	-0.061	-0.037	70.016	0.000	0.000	0.000	0.000	0.000	0.000
156	3	157	PHE	0	0.017	0.004	71.582	0.001	0.001	0.000	0.000	0.000	0.000
157	3	158	SER	0	-0.011	-0.005	67.181	-0.001	-0.001	0.000	0.000	0.000	0.000
158	3	159	ILE	0	-0.035	-0.019	66.702	0.001	0.001	0.000	0.000	0.000	0.000
159	3	160	PRO	0	0.006	0.005	65.570	-0.002	-0.002	0.000	0.000	0.000	0.000
160	3	161	TYR	0	-0.001	0.016	58.205	0.000	0.000	0.000	0.000	0.000	0.000
161	3	162	ILE	0	-0.043	-0.027	63.098	0.000	0.000	0.000	0.000	0.000	0.000
162	3	163	SER	0	0.017	0.012	60.153	0.001	0.001	0.000	0.000	0.000	0.000
163	3	164	ALA	0	-0.014	-0.006	60.781	0.000	0.000	0.000	0.000	0.000	0.000
164	3	165	ALA	0	-0.018	-0.001	55.616	0.000	0.000	0.000	0.000	0.000	0.000
165	3	166	ASP	-1	-0.855	-0.916	53.810	-0.045	-0.045	0.000	0.000	0.000	0.000
166	3	167	TYR	0	-0.057	-0.015	50.749	-0.002	-0.002	0.000	0.000	0.000	0.000
167	3	168	THR	0	-0.044	-0.037	55.002	0.003	0.003	0.000	0.000	0.000	0.000
168	3	169	TYR	0	-0.022	-0.021	52.333	-0.002	-0.002	0.000	0.000	0.000	0.000
169	3	170	THR	0	-0.045	-0.038	54.532	0.002	0.002	0.000	0.000	0.000	0.000
170	3	171	ALA	0	-0.040	-0.029	55.565	0.002	0.002	0.000	0.000	0.000	0.000
171	3	172	SER	0	-0.017	-0.006	57.567	0.001	0.001	0.000	0.000	0.000	0.000
172	3	173	HIS	0	-0.013	-0.006	57.850	-0.001	-0.001	0.000	0.000	0.000	0.000
173	3	174	GLU	-1	-0.913	-0.960	60.210	-0.029	-0.029	0.000	0.000	0.000	0.000
174	3	175	ALA	0	-0.080	-0.047	61.806	0.001	0.001	0.000	0.000	0.000	0.000
175	3	176	GLU	-1	-0.907	-0.949	60.880	-0.034	-0.034	0.000	0.000	0.000	0.000
176	3	177	THR	0	-0.002	0.001	64.823	0.000	0.000	0.000	0.000	0.000	0.000
177	3	178	THR	0	-0.017	-0.007	68.426	0.000	0.000	0.000	0.000	0.000	0.000
178	3	179	CYS	0	-0.037	0.004	66.304	-0.001	-0.001	0.000	0.000	0.000	0.000
179	3	180	VAL	0	0.019	0.005	61.532	0.000	0.000	0.000	0.000	0.000	0.000
180	3	181	GLN	0	0.015	0.012	61.756	0.000	0.000	0.000	0.000	0.000	0.000
181	3	182	GLY	0	0.026	0.032	65.449	0.000	0.000	0.000	0.000	0.000	0.000
182	3	183	TRP	0	0.013	-0.050	68.991	-0.001	-0.001	0.000	0.000	0.000	0.000
183	3	184	VAL	0	0.006	0.024	70.182	0.000	0.000	0.000	0.000	0.000	0.000
184	3	185	CYS	0	-0.043	-0.020	73.012	0.000	0.000	0.000	0.000	0.000	0.000
185	3	186	VAL	0	-0.011	-0.009	75.996	0.000	0.000	0.000	0.000	0.000	0.000
186	3	187	TYR	0	-0.049	-0.045	78.650	0.000	0.000	0.000	0.000	0.000	0.000
187	3	188	GLN	0	0.014	-0.001	82.419	-0.001	-0.001	0.000	0.000	0.000	0.000
188	3	189	ILE	0	-0.012	-0.002	84.725	0.000	0.000	0.000	0.000	0.000	0.000
189	3	190	THR	0	-0.095	-0.050	87.865	0.001	0.001	0.000	0.000	0.000	0.000
190	3	191	HIS	0	0.017	-0.005	89.191	-0.001	-0.001	0.000	0.000	0.000	0.000
191	3	192	GLY	0	0.019	0.012	91.648	0.001	0.001	0.000	0.000	0.000	0.000
192	3	193	LYS	1	0.881	0.924	93.698	0.019	0.019	0.000	0.000	0.000	0.000
193	3	194	ALA	0	0.043	0.023	89.553	0.000	0.000	0.000	0.000	0.000	0.000
194	3	195	ASP	-1	-0.913	-0.917	89.572	-0.021	-0.021	0.000	0.000	0.000	0.000
195	3	196	ALA	0	-0.007	0.014	89.194	0.000	0.000	0.000	0.000	0.000	0.000
196	3	197	ASP	-1	-0.887	-0.969	87.057	-0.024	-0.024	0.000	0.000	0.000	0.000
197	3	198	ALA	0	-0.008	-0.005	81.752	0.000	0.000	0.000	0.000	0.000	0.000
198	3	199	LEU	0	0.007	0.003	79.387	0.000	0.000	0.000	0.000	0.000	0.000
199	3	200	VAL	0	-0.003	-0.007	75.307	0.000	0.000	0.000	0.000	0.000	0.000
200	3	201	VAL	0	0.017	0.012	72.617	0.000	0.000	0.000	0.000	0.000	0.000
201	3	202	SER	0	-0.018	-0.017	69.690	-0.001	-0.001	0.000	0.000	0.000	0.000
202	3	203	ALA	0	0.029	-0.002	66.696	0.001	0.001	0.000	0.000	0.000	0.000
203	3	204	SER	0	-0.037	-0.004	64.340	0.000	0.000	0.000	0.000	0.000	0.000
204	3	205	ALA	0	0.012	0.007	59.742	0.001	0.001	0.000	0.000	0.000	0.000
205	3	206	GLY	0	0.021	0.003	61.726	0.001	0.001	0.000	0.000	0.000	0.000
206	3	207	LYS	1	0.897	0.930	60.235	0.049	0.049	0.000	0.000	0.000	0.000
207	3	208	ASP	-1	-0.873	-0.932	57.740	-0.048	-0.048	0.000	0.000	0.000	0.000
208	3	209	PHE	0	-0.031	-0.014	57.329	0.000	0.000	0.000	0.000	0.000	0.000
209	3	210	GLU	-1	-0.891	-0.950	50.480	-0.065	-0.065	0.000	0.000	0.000	0.000
210	3	211	LEU	0	-0.024	-0.018	52.269	0.002	0.002	0.000	0.000	0.000	0.000
211	3	212	ARG	1	0.916	0.973	46.982	0.057	0.057	0.000	0.000	0.000	0.000
212	3	213	LEU	0	-0.034	-0.029	45.102	0.002	0.002	0.000	0.000	0.000	0.000
213	3	214	PRO	0	0.005	0.003	44.586	0.003	0.003	0.000	0.000	0.000	0.000
214	3	215	VAL	0	-0.035	-0.030	45.956	-0.002	-0.002	0.000	0.000	0.000	0.000
215	3	216	ASP	-1	-0.920	-0.962	46.914	-0.065	-0.065	0.000	0.000	0.000	0.000
216	3	217	ALA	0	-0.002	0.017	48.698	0.001	0.001	0.000	0.000	0.000	0.000
217	3	218	ARG	1	0.918	0.927	51.437	0.048	0.048	0.000	0.000	0.000	0.000
218	3	219	GLN	0	0.008	0.019	53.039	0.000	0.000	0.000	0.000	0.000	0.000
219	3	220	GLN	0	0.008	0.016	49.317	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(3:1:GLY)