FMO DATABASE

FMODB ID: QY7GY

Calculation Name: 4JDM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4JDM

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-21

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	263
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2248426.035009
FMO2-HF: Nuclear repulsion	2150961.981359
FMO2-HF: Total energy	-97464.05365
FMO2-MP2: Total energy	-97747.038248

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:2:GLY)

Summations of interaction energy for fragment #1(A:2: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.
-10.731	-7.219	0.338	-2.299	-1.552	-0.012

Interaction energy analysis for fragmet #1(A:2:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : -0.003

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	4	SER	0	-0.019	-0.027	3.843	-1.468	-0.419	-0.015	-0.713	-0.322	0.003
4	A	5	GLY	0	0.004	0.011	6.884	0.451	0.451	0.000	0.000	0.000	0.000
5	A	6	PHE	0	0.006	-0.001	10.077	-0.058	-0.058	0.000	0.000	0.000	0.000
6	A	7	TYR	0	-0.020	-0.013	10.021	0.197	0.197	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.000	0.006	12.207	-0.101	-0.101	0.000	0.000	0.000	0.000
8	A	9	TYR	0	-0.009	0.008	12.470	0.114	0.114	0.000	0.000	0.000	0.000
9	A	10	ASN	0	0.012	-0.009	14.711	-0.046	-0.046	0.000	0.000	0.000	0.000
10	A	11	THR	0	0.019	-0.006	18.259	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.955	-0.961	16.745	0.102	0.102	0.000	0.000	0.000	0.000
12	A	13	ASN	0	-0.048	-0.018	15.999	0.031	0.031	0.000	0.000	0.000	0.000
13	A	14	CYS	0	0.009	0.005	12.203	-0.054	-0.054	0.000	0.000	0.000	0.000
14	A	15	VAL	0	-0.004	0.004	10.897	0.055	0.055	0.000	0.000	0.000	0.000
15	A	16	PHE	0	-0.024	-0.020	5.852	0.105	0.105	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.007	-0.013	6.037	0.018	0.018	0.000	0.000	0.000	0.000
17	A	18	ASP	-1	-0.860	-0.906	3.018	-11.498	-9.035	0.353	-1.586	-1.230	-0.015
18	A	19	ASN	0	-0.055	-0.026	5.507	0.783	0.783	0.000	0.000	0.000	0.000
19	A	20	ILE	0	0.013	-0.017	9.296	0.019	0.019	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.925	0.953	12.462	0.460	0.460	0.000	0.000	0.000	0.000
21	A	22	VAL	0	-0.011	-0.004	15.989	0.022	0.022	0.000	0.000	0.000	0.000
22	A	23	GLY	0	0.005	-0.013	18.853	0.006	0.006	0.000	0.000	0.000	0.000
23	A	24	GLN	0	-0.028	-0.014	22.641	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	25	MET	0	-0.043	0.021	16.785	0.008	0.008	0.000	0.000	0.000	0.000
25	A	26	THR	0	0.038	0.006	20.870	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.991	-0.999	17.234	-0.421	-0.421	0.000	0.000	0.000	0.000
27	A	28	PRO	0	-0.020	-0.012	12.712	0.026	0.026	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.014	0.017	14.095	0.062	0.062	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.915	0.945	13.603	0.550	0.550	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.890	-0.950	16.808	-0.298	-0.298	0.000	0.000	0.000	0.000
31	A	32	GLN	0	-0.038	-0.022	18.395	0.037	0.037	0.000	0.000	0.000	0.000
32	A	33	GLN	0	0.060	0.033	18.656	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	34	ILE	0	0.005	0.007	18.262	-0.023	-0.023	0.000	0.000	0.000	0.000
34	A	35	ILE	0	-0.003	-0.009	15.980	0.003	0.003	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.025	0.016	20.269	0.021	0.021	0.000	0.000	0.000	0.000
36	A	37	GLY	0	-0.010	-0.006	23.941	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	38	THR	0	0.002	-0.002	25.781	0.015	0.015	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.991	1.001	28.889	0.090	0.090	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.043	-0.015	30.132	0.002	0.002	0.000	0.000	0.000	0.000
40	A	41	THR	0	0.017	0.003	24.866	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	42	PRO	0	0.035	-0.004	22.282	0.003	0.003	0.000	0.000	0.000	0.000
42	A	43	VAL	0	0.020	0.027	23.489	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.034	0.019	20.187	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.017	-0.007	21.829	0.021	0.021	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.982	0.997	22.520	0.200	0.200	0.000	0.000	0.000	0.000
46	A	47	MET	0	-0.013	0.000	24.115	0.011	0.011	0.000	0.000	0.000	0.000
47	A	48	THR	0	-0.038	-0.032	26.306	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.047	0.021	29.505	0.004	0.004	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.041	-0.001	32.776	0.000	0.000	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.879	-0.947	36.229	-0.068	-0.068	0.000	0.000	0.000	0.000
51	A	52	GLY	0	-0.099	-0.054	35.985	0.002	0.002	0.000	0.000	0.000	0.000
52	A	53	ILE	0	0.068	0.034	33.167	0.002	0.002	0.000	0.000	0.000	0.000
53	A	54	SER	0	-0.084	-0.049	31.398	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	55	LEU	0	0.052	0.008	26.260	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	56	THR	0	-0.041	0.001	26.210	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	57	VAL	0	0.000	0.025	21.356	0.002	0.002	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.023	-0.005	20.146	0.005	0.005	0.000	0.000	0.000	0.000
58	A	59	ASN	0	0.014	-0.003	16.659	0.024	0.024	0.000	0.000	0.000	0.000
59	A	60	ASN	0	-0.010	-0.009	15.837	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	61	SER	0	0.026	0.016	16.058	0.010	0.010	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.004	-0.002	11.878	-0.022	-0.022	0.000	0.000	0.000	0.000
62	A	63	THR	0	-0.026	-0.019	13.385	0.021	0.021	0.000	0.000	0.000	0.000
63	A	64	ASN	0	-0.003	-0.010	15.811	0.001	0.001	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.001	0.027	16.773	0.000	0.000	0.000	0.000	0.000	0.000
65	A	66	SER	0	-0.033	-0.017	18.693	0.008	0.008	0.000	0.000	0.000	0.000
66	A	67	ILE	0	0.030	0.004	21.546	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.057	-0.045	23.963	0.014	0.014	0.000	0.000	0.000	0.000
68	A	69	ILE	0	0.043	0.004	27.686	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	70	GLY	0	-0.026	-0.015	30.821	0.007	0.007	0.000	0.000	0.000	0.000
70	A	71	LEU	0	0.007	0.006	34.534	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.775	-0.893	37.188	-0.063	-0.063	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.029	-0.016	38.607	0.002	0.002	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.886	-0.951	41.882	-0.052	-0.052	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.941	0.977	37.818	0.073	0.073	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.076	0.049	41.427	0.001	0.001	0.000	0.000	0.000	0.000
76	A	77	TYR	0	-0.005	-0.015	43.084	0.001	0.001	0.000	0.000	0.000	0.000
77	A	78	GLN	0	-0.003	0.016	45.826	0.002	0.002	0.000	0.000	0.000	0.000
78	A	79	LEU	0	0.007	-0.008	42.254	0.000	0.000	0.000	0.000	0.000	0.000
79	A	80	ILE	0	-0.063	-0.021	46.160	0.001	0.001	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.031	-0.020	48.377	0.002	0.002	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.907	-0.943	48.533	-0.046	-0.046	0.000	0.000	0.000	0.000
82	A	83	LYS	1	0.849	0.928	49.367	0.047	0.047	0.000	0.000	0.000	0.000
83	A	84	LEU	0	-0.011	-0.020	51.313	0.001	0.001	0.000	0.000	0.000	0.000
84	A	85	GLY	0	-0.011	0.013	53.852	0.002	0.002	0.000	0.000	0.000	0.000
85	A	86	ASN	0	-0.054	-0.030	55.245	0.000	0.000	0.000	0.000	0.000	0.000
86	A	87	GLN	0	0.061	0.024	57.724	0.000	0.000	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.019	-0.005	54.862	0.001	0.001	0.000	0.000	0.000	0.000
88	A	89	LEU	0	-0.015	-0.018	57.359	0.001	0.001	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.885	-0.943	59.972	-0.023	-0.023	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.019	0.026	60.775	0.001	0.001	0.000	0.000	0.000	0.000
91	A	92	ILE	0	-0.012	-0.018	57.224	0.001	0.001	0.000	0.000	0.000	0.000
92	A	93	ALA	0	-0.017	-0.005	60.588	0.001	0.001	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.856	-0.927	63.603	-0.018	-0.018	0.000	0.000	0.000	0.000
94	A	95	THR	0	-0.069	-0.037	61.996	0.001	0.001	0.000	0.000	0.000	0.000
95	A	96	ILE	0	-0.038	-0.022	61.482	0.001	0.001	0.000	0.000	0.000	0.000
96	A	97	VAL	0	-0.014	-0.002	64.590	0.001	0.001	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.875	-0.935	67.582	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	99	SER	0	-0.046	-0.033	65.794	0.001	0.001	0.000	0.000	0.000	0.000
99	A	100	THR	0	-0.079	-0.038	67.023	0.001	0.001	0.000	0.000	0.000	0.000
100	A	101	VAL	0	0.013	0.012	69.530	0.001	0.001	0.000	0.000	0.000	0.000
101	A	102	GLN	0	-0.015	-0.019	71.188	0.001	0.001	0.000	0.000	0.000	0.000
102	A	103	ASP	-1	-0.869	-0.916	70.498	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	104	ILE	0	-0.047	-0.025	72.567	0.001	0.001	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.043	-0.028	75.238	0.001	0.001	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.867	-0.932	73.906	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	107	LYS	1	0.911	0.945	72.516	0.009	0.009	0.000	0.000	0.000	0.000
107	A	108	ILE	0	-0.038	-0.021	77.779	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	THR	0	-0.110	-0.057	80.184	0.000	0.000	0.000	0.000	0.000	0.000
109	A	110	THR	0	-0.011	-0.021	79.063	0.000	0.000	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.869	-0.924	80.469	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	112	PRO	0	-0.014	0.008	82.415	0.000	0.000	0.000	0.000	0.000	0.000
112	A	113	SER	0	-0.045	-0.039	83.282	0.000	0.000	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.046	0.002	81.219	0.000	0.000	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.051	0.028	85.198	0.000	0.000	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.076	-0.038	84.535	0.000	0.000	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.003	0.002	85.148	0.000	0.000	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.968	0.995	88.834	0.007	0.007	0.000	0.000	0.000	0.000
118	A	119	ALA	0	-0.056	-0.044	92.588	0.000	0.000	0.000	0.000	0.000	0.000
119	A	120	PHE	0	0.021	-0.014	94.503	0.000	0.000	0.000	0.000	0.000	0.000
120	A	121	ASN	0	-0.007	-0.001	97.613	0.000	0.000	0.000	0.000	0.000	0.000
121	A	122	ASN	0	0.008	-0.001	100.271	0.000	0.000	0.000	0.000	0.000	0.000
122	A	123	PHE	0	-0.027	-0.004	101.443	0.000	0.000	0.000	0.000	0.000	0.000
123	A	124	PRO	0	0.042	0.024	105.790	0.000	0.000	0.000	0.000	0.000	0.000
124	A	125	ILE	0	-0.004	-0.004	108.794	0.000	0.000	0.000	0.000	0.000	0.000
125	A	126	THR	0	0.039	0.011	112.062	0.000	0.000	0.000	0.000	0.000	0.000
126	A	127	ASN	0	-0.015	0.000	114.360	0.000	0.000	0.000	0.000	0.000	0.000
127	A	128	LYS	1	0.923	0.988	116.602	0.002	0.002	0.000	0.000	0.000	0.000
128	A	129	ILE	0	-0.002	-0.007	115.901	0.000	0.000	0.000	0.000	0.000	0.000
129	A	130	GLN	0	0.014	0.010	120.560	0.000	0.000	0.000	0.000	0.000	0.000
130	A	131	CYS	0	-0.040	-0.019	120.711	0.000	0.000	0.000	0.000	0.000	0.000
131	A	132	ASN	0	-0.036	-0.034	123.060	0.000	0.000	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.048	0.033	122.924	0.000	0.000	0.000	0.000	0.000	0.000
133	A	134	LEU	0	0.010	0.014	123.998	0.000	0.000	0.000	0.000	0.000	0.000
134	A	135	PHE	0	-0.008	0.031	118.157	0.000	0.000	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.007	-0.034	124.059	0.000	0.000	0.000	0.000	0.000	0.000
136	A	137	PRO	0	0.062	0.008	124.377	0.000	0.000	0.000	0.000	0.000	0.000
137	A	138	SER	0	-0.006	0.002	124.122	0.000	0.000	0.000	0.000	0.000	0.000
138	A	139	ASN	0	0.001	0.026	121.737	0.000	0.000	0.000	0.000	0.000	0.000
139	A	140	ILE	0	0.038	0.027	118.970	0.000	0.000	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.940	-0.972	117.541	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	142	THR	0	-0.053	0.003	116.898	0.000	0.000	0.000	0.000	0.000	0.000
142	A	143	LEU	0	-0.023	-0.024	112.249	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.016	-0.035	116.172	0.000	0.000	0.000	0.000	0.000	0.000
144	A	145	GLY	0	-0.036	-0.012	118.897	0.000	0.000	0.000	0.000	0.000	0.000
145	A	146	GLY	0	-0.027	-0.020	119.027	0.000	0.000	0.000	0.000	0.000	0.000
146	A	147	THR	0	0.036	0.014	119.037	0.000	0.000	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.928	-0.967	112.200	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	149	ILE	0	0.010	-0.005	114.034	0.000	0.000	0.000	0.000	0.000	0.000
149	A	150	GLY	0	-0.002	0.001	110.950	0.000	0.000	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.912	0.957	106.734	0.002	0.002	0.000	0.000	0.000	0.000
151	A	152	PHE	0	-0.002	-0.005	104.549	0.000	0.000	0.000	0.000	0.000	0.000
152	A	153	THR	0	0.017	-0.003	98.898	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	VAL	0	-0.035	0.001	98.512	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	THR	0	0.021	-0.007	92.511	0.000	0.000	0.000	0.000	0.000	0.000
155	A	156	PRO	0	-0.048	-0.003	93.521	0.000	0.000	0.000	0.000	0.000	0.000
156	A	157	LYS	1	0.913	0.949	88.764	0.006	0.006	0.000	0.000	0.000	0.000
157	A	158	SER	0	0.026	0.019	88.631	0.000	0.000	0.000	0.000	0.000	0.000
158	A	159	SER	0	-0.024	-0.018	88.328	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	GLY	0	-0.016	-0.010	90.714	0.000	0.000	0.000	0.000	0.000	0.000
160	A	161	SER	0	-0.009	0.003	93.310	0.000	0.000	0.000	0.000	0.000	0.000
161	A	162	MET	0	0.010	-0.005	95.140	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	PHE	0	-0.007	-0.004	96.926	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.020	-0.008	100.756	0.000	0.000	0.000	0.000	0.000	0.000
164	A	165	VAL	0	0.002	-0.009	103.199	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	SER	0	-0.052	-0.035	105.852	0.000	0.000	0.000	0.000	0.000	0.000
166	A	167	ALA	0	0.009	0.012	108.466	0.000	0.000	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.841	-0.934	110.974	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	169	ILE	0	0.007	-0.016	113.359	0.000	0.000	0.000	0.000	0.000	0.000
169	A	170	ILE	0	-0.013	0.004	116.254	0.000	0.000	0.000	0.000	0.000	0.000
170	A	171	ALA	0	0.021	0.004	119.167	0.000	0.000	0.000	0.000	0.000	0.000
171	A	172	SER	0	0.003	0.003	122.116	0.000	0.000	0.000	0.000	0.000	0.000
172	A	173	ARG	1	0.829	0.917	125.846	0.003	0.003	0.000	0.000	0.000	0.000
173	A	174	MET	0	-0.009	-0.006	128.688	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	GLU	-1	-0.861	-0.911	131.770	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.041	0.009	130.422	0.000	0.000	0.000	0.000	0.000	0.000
176	A	177	GLY	0	0.028	0.024	126.891	0.000	0.000	0.000	0.000	0.000	0.000
177	A	178	VAL	0	-0.037	-0.017	121.301	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	VAL	0	0.016	0.010	119.843	0.000	0.000	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.010	-0.007	115.571	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	ALA	0	0.034	0.009	115.212	0.000	0.000	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.012	0.004	107.249	0.000	0.000	0.000	0.000	0.000	0.000
182	A	183	VAL	0	-0.008	-0.011	110.259	0.000	0.000	0.000	0.000	0.000	0.000
183	A	184	ARG	1	0.913	0.970	101.672	0.003	0.003	0.000	0.000	0.000	0.000
184	A	185	GLU	-1	-0.923	-0.976	104.304	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	186	GLY	0	-0.025	-0.005	104.898	0.000	0.000	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.864	-0.911	106.657	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	188	SER	0	-0.034	-0.039	108.831	0.000	0.000	0.000	0.000	0.000	0.000
188	A	189	LYS	1	0.957	0.979	111.917	0.002	0.002	0.000	0.000	0.000	0.000
189	A	190	PRO	0	-0.018	-0.001	111.745	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	CYS	0	-0.041	-0.023	107.055	0.000	0.000	0.000	0.000	0.000	0.000
191	A	192	ALA	0	-0.017	-0.010	110.286	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	ILE	0	0.016	0.014	112.256	0.000	0.000	0.000	0.000	0.000	0.000
193	A	194	SER	0	-0.077	-0.061	115.409	0.000	0.000	0.000	0.000	0.000	0.000
194	A	195	TYR	0	0.036	0.000	117.348	0.000	0.000	0.000	0.000	0.000	0.000
195	A	196	GLY	0	0.008	0.008	120.092	0.000	0.000	0.000	0.000	0.000	0.000
196	A	197	TYR	0	-0.058	-0.049	122.235	0.000	0.000	0.000	0.000	0.000	0.000
197	A	198	SER	0	0.024	0.017	125.052	0.000	0.000	0.000	0.000	0.000	0.000
198	A	199	SER	0	0.071	0.032	127.477	0.000	0.000	0.000	0.000	0.000	0.000
199	A	200	GLY	0	0.002	0.003	129.841	0.000	0.000	0.000	0.000	0.000	0.000
200	A	201	VAL	0	-0.046	-0.016	128.079	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	PRO	0	-0.019	-0.020	123.753	0.000	0.000	0.000	0.000	0.000	0.000
202	A	203	ASN	0	-0.032	-0.012	122.574	0.000	0.000	0.000	0.000	0.000	0.000
203	A	204	LEU	0	-0.045	-0.012	115.228	0.000	0.000	0.000	0.000	0.000	0.000
204	A	205	CYS	0	-0.030	0.014	118.804	0.000	0.000	0.000	0.000	0.000	0.000
205	A	206	SER	0	0.065	0.010	114.219	0.000	0.000	0.000	0.000	0.000	0.000
206	A	207	LEU	0	-0.005	0.035	110.843	0.000	0.000	0.000	0.000	0.000	0.000
207	A	208	ARG	1	0.901	0.964	107.417	0.005	0.005	0.000	0.000	0.000	0.000
208	A	209	THR	0	0.018	0.001	107.255	0.000	0.000	0.000	0.000	0.000	0.000
209	A	210	SER	0	0.007	0.005	103.590	0.000	0.000	0.000	0.000	0.000	0.000
210	A	211	ILE	0	-0.023	0.009	102.238	0.000	0.000	0.000	0.000	0.000	0.000
211	A	212	THR	0	0.040	0.004	98.806	0.000	0.000	0.000	0.000	0.000	0.000
212	A	213	ASN	0	-0.030	-0.003	96.051	0.000	0.000	0.000	0.000	0.000	0.000
213	A	214	THR	0	0.003	-0.021	96.641	0.000	0.000	0.000	0.000	0.000	0.000
214	A	215	GLY	0	0.005	0.005	92.808	0.000	0.000	0.000	0.000	0.000	0.000
215	A	216	LEU	0	0.006	0.005	87.690	0.000	0.000	0.000	0.000	0.000	0.000
216	A	217	THR	0	0.013	0.014	91.342	0.000	0.000	0.000	0.000	0.000	0.000
217	A	218	PRO	0	-0.020	-0.016	93.218	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	THR	0	-0.036	-0.005	96.337	0.000	0.000	0.000	0.000	0.000	0.000
219	A	220	THR	0	0.018	0.001	99.738	0.000	0.000	0.000	0.000	0.000	0.000
220	A	221	TYR	0	0.010	0.008	101.131	0.000	0.000	0.000	0.000	0.000	0.000
221	A	222	SER	0	-0.031	-0.009	106.312	0.000	0.000	0.000	0.000	0.000	0.000
222	A	223	LEU	0	0.028	0.009	109.649	0.000	0.000	0.000	0.000	0.000	0.000
223	A	224	ARG	1	0.912	0.967	112.428	0.002	0.002	0.000	0.000	0.000	0.000
224	A	225	VAL	0	0.008	-0.001	116.159	0.000	0.000	0.000	0.000	0.000	0.000
225	A	226	GLY	0	0.044	0.006	119.042	0.000	0.000	0.000	0.000	0.000	0.000
226	A	227	GLY	0	0.012	0.016	122.700	0.000	0.000	0.000	0.000	0.000	0.000
227	A	228	LEU	0	0.015	-0.008	125.067	0.000	0.000	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-0.958	-0.978	126.600	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	230	SER	0	-0.055	-0.036	129.038	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	GLY	0	0.029	0.015	129.684	0.000	0.000	0.000	0.000	0.000	0.000
231	A	232	VAL	0	-0.005	-0.009	127.318	0.000	0.000	0.000	0.000	0.000	0.000
232	A	233	VAL	0	-0.017	-0.004	122.764	0.000	0.000	0.000	0.000	0.000	0.000
233	A	234	TRP	0	0.008	0.014	123.525	0.000	0.000	0.000	0.000	0.000	0.000
234	A	235	VAL	0	0.030	0.008	117.370	0.000	0.000	0.000	0.000	0.000	0.000
235	A	236	ASN	0	-0.065	-0.043	115.683	0.000	0.000	0.000	0.000	0.000	0.000
236	A	237	ALA	0	-0.010	-0.009	120.062	0.000	0.000	0.000	0.000	0.000	0.000
237	A	238	LEU	0	0.023	0.010	123.676	0.000	0.000	0.000	0.000	0.000	0.000
238	A	239	SER	0	0.008	0.001	127.186	0.000	0.000	0.000	0.000	0.000	0.000
239	A	240	ASN	0	-0.035	-0.022	129.370	0.000	0.000	0.000	0.000	0.000	0.000
240	A	241	GLY	0	0.010	0.009	126.482	0.000	0.000	0.000	0.000	0.000	0.000
241	A	242	ASN	0	-0.009	-0.011	125.838	0.000	0.000	0.000	0.000	0.000	0.000
242	A	243	ASP	-1	-0.857	-0.939	122.059	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	244	ILE	0	0.007	0.012	121.812	0.000	0.000	0.000	0.000	0.000	0.000
244	A	245	LEU	0	-0.064	-0.033	123.010	0.000	0.000	0.000	0.000	0.000	0.000
245	A	246	GLY	0	-0.018	-0.003	124.717	0.000	0.000	0.000	0.000	0.000	0.000
246	A	247	ILE	0	-0.030	-0.005	118.458	0.000	0.000	0.000	0.000	0.000	0.000
247	A	248	THR	0	0.038	0.021	115.724	0.000	0.000	0.000	0.000	0.000	0.000
248	A	249	ASN	0	0.020	0.005	117.180	0.000	0.000	0.000	0.000	0.000	0.000
249	A	250	THR	0	-0.007	-0.028	111.020	0.000	0.000	0.000	0.000	0.000	0.000
250	A	251	SER	0	0.009	0.020	113.692	0.000	0.000	0.000	0.000	0.000	0.000
251	A	252	ASN	0	-0.031	-0.023	108.695	0.000	0.000	0.000	0.000	0.000	0.000
252	A	253	VAL	0	0.050	0.047	106.736	0.000	0.000	0.000	0.000	0.000	0.000
253	A	254	SER	0	-0.025	0.000	104.204	0.000	0.000	0.000	0.000	0.000	0.000
254	A	255	PHE	0	0.003	-0.009	101.074	0.000	0.000	0.000	0.000	0.000	0.000
255	A	256	LEU	0	0.007	0.003	98.023	0.000	0.000	0.000	0.000	0.000	0.000
256	A	257	GLU	-1	-0.752	-0.832	93.433	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	258	VAL	0	-0.059	-0.038	96.540	0.000	0.000	0.000	0.000	0.000	0.000
258	A	259	ILE	0	0.034	0.003	91.660	0.000	0.000	0.000	0.000	0.000	0.000
259	A	260	PRO	0	-0.041	0.002	95.192	0.000	0.000	0.000	0.000	0.000	0.000
260	A	261	GLN	0	0.030	0.003	93.029	0.000	0.000	0.000	0.000	0.000	0.000
261	A	262	THR	0	-0.014	-0.014	96.844	0.000	0.000	0.000	0.000	0.000	0.000
262	A	263	ASN	0	-0.007	0.007	99.048	0.000	0.000	0.000	0.000	0.000	0.000
263	A	264	ALA	0	0.007	0.008	102.173	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLY)