FMO DATABASE

FMODB ID: 82V6Y

Calculation Name: 4LJL-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LJL

Chain ID: B

ChEMBL ID:

UniProt ID: O25100

Base Structure: X-ray

Registration Date: 2023-06-19

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2691491.859574
FMO2-HF: Nuclear repulsion	2606361.576054
FMO2-HF: Total energy	-85130.283519
FMO2-MP2: Total energy	-85379.695599

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(B:5:MET)

Summations of interaction energy for fragment #1(B:5:MET)

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.
-12.229	-1.729	8.699	-6.313	-12.884	-0.018

Interaction energy analysis for fragmet #1(B:5:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.015

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	B	7	SER	0	-0.031	-0.057	2.693	-4.486	-1.539	0.534	-1.628	-1.853	-0.010
4	B	8	HIS	0	-0.037	-0.022	4.779	0.583	0.768	-0.001	-0.006	-0.177	0.000
5	B	9	PHE	0	0.006	0.001	7.702	0.216	0.216	0.000	0.000	0.000	0.000
6	B	10	GLN	0	0.036	0.035	9.823	-0.020	-0.020	0.000	0.000	0.000	0.000
7	B	11	TYR	0	-0.070	-0.057	11.253	0.011	0.011	0.000	0.000	0.000	0.000
8	B	12	SER	0	0.005	0.004	15.078	0.025	0.025	0.000	0.000	0.000	0.000
9	B	13	THR	0	-0.027	-0.034	18.322	-0.011	-0.011	0.000	0.000	0.000	0.000
10	B	14	LEU	0	-0.040	-0.028	20.854	0.005	0.005	0.000	0.000	0.000	0.000
11	B	15	GLU	-1	-0.943	-0.970	22.499	-0.046	-0.046	0.000	0.000	0.000	0.000
12	B	16	ASN	0	0.006	0.003	26.164	0.006	0.006	0.000	0.000	0.000	0.000
13	B	17	ILE	0	-0.015	-0.006	24.255	-0.005	-0.005	0.000	0.000	0.000	0.000
14	B	18	PRO	0	0.023	0.009	24.531	0.005	0.005	0.000	0.000	0.000	0.000
15	B	19	LYS	1	1.082	1.033	27.694	0.026	0.026	0.000	0.000	0.000	0.000
16	B	20	ALA	0	-0.045	-0.002	27.808	0.001	0.001	0.000	0.000	0.000	0.000
17	B	21	PHE	0	-0.007	-0.028	22.412	-0.001	-0.001	0.000	0.000	0.000	0.000
18	B	22	ASP	-1	-0.851	-0.931	27.896	-0.033	-0.033	0.000	0.000	0.000	0.000
19	B	23	ILE	0	-0.068	-0.020	29.506	0.002	0.002	0.000	0.000	0.000	0.000
20	B	24	LEU	0	-0.093	-0.041	25.160	0.001	0.001	0.000	0.000	0.000	0.000
21	B	25	LYS	1	0.905	0.949	29.225	0.024	0.024	0.000	0.000	0.000	0.000
22	B	26	ASP	-1	-0.906	-0.954	26.444	-0.025	-0.025	0.000	0.000	0.000	0.000
23	B	27	PRO	0	0.024	0.027	25.671	-0.006	-0.006	0.000	0.000	0.000	0.000
24	B	28	PRO	0	-0.013	0.007	21.920	0.001	0.001	0.000	0.000	0.000	0.000
25	B	29	LYS	1	0.969	0.969	23.637	0.039	0.039	0.000	0.000	0.000	0.000
26	B	30	LYS	1	0.936	0.972	20.862	0.078	0.078	0.000	0.000	0.000	0.000
27	B	31	LEU	0	0.004	0.013	19.173	-0.008	-0.008	0.000	0.000	0.000	0.000
28	B	32	TYR	0	0.036	0.027	15.709	0.017	0.017	0.000	0.000	0.000	0.000
29	B	33	CYS	0	-0.032	-0.012	16.700	-0.004	-0.004	0.000	0.000	0.000	0.000
30	B	34	VAL	0	0.062	0.020	12.004	-0.017	-0.017	0.000	0.000	0.000	0.000
31	B	35	GLY	0	0.060	0.037	15.352	0.012	0.012	0.000	0.000	0.000	0.000
32	B	36	ASP	-1	-0.848	-0.947	17.288	-0.043	-0.043	0.000	0.000	0.000	0.000
33	B	37	THR	0	-0.012	-0.023	20.873	0.004	0.004	0.000	0.000	0.000	0.000
34	B	38	LYS	1	0.997	1.002	22.712	0.042	0.042	0.000	0.000	0.000	0.000
35	B	39	LEU	0	-0.031	0.000	20.613	0.004	0.004	0.000	0.000	0.000	0.000
36	B	40	LEU	0	-0.019	-0.019	22.387	0.002	0.002	0.000	0.000	0.000	0.000
37	B	41	ASP	-1	-0.915	-0.949	25.609	-0.036	-0.036	0.000	0.000	0.000	0.000
38	B	42	THR	0	-0.130	-0.067	26.670	0.003	0.003	0.000	0.000	0.000	0.000
39	B	43	PRO	0	0.011	0.010	29.458	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	44	LEU	0	0.037	0.024	29.815	0.000	0.000	0.000	0.000	0.000	0.000
41	B	45	LYS	1	0.833	0.931	25.090	0.035	0.035	0.000	0.000	0.000	0.000
42	B	46	VAL	0	0.038	0.007	25.973	0.000	0.000	0.000	0.000	0.000	0.000
43	B	47	ALA	0	0.007	0.010	23.145	0.000	0.000	0.000	0.000	0.000	0.000
44	B	48	ILE	0	-0.017	0.001	21.921	0.003	0.003	0.000	0.000	0.000	0.000
45	B	49	ILE	0	0.007	0.016	19.830	0.000	0.000	0.000	0.000	0.000	0.000
46	B	50	GLY	0	0.021	-0.018	20.113	0.003	0.003	0.000	0.000	0.000	0.000
47	B	51	THR	0	-0.018	0.008	19.687	-0.005	-0.005	0.000	0.000	0.000	0.000
48	B	52	ARG	1	0.958	0.966	13.717	0.101	0.101	0.000	0.000	0.000	0.000
49	B	53	ARG	1	0.931	0.954	16.679	0.043	0.043	0.000	0.000	0.000	0.000
50	B	54	PRO	0	-0.015	0.025	18.266	0.000	0.000	0.000	0.000	0.000	0.000
51	B	55	THR	0	0.074	0.040	21.392	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	56	PRO	0	0.037	-0.007	23.458	0.002	0.002	0.000	0.000	0.000	0.000
53	B	57	TYR	0	0.003	0.000	24.420	0.002	0.002	0.000	0.000	0.000	0.000
54	B	58	SER	0	0.046	-0.033	24.189	0.001	0.001	0.000	0.000	0.000	0.000
55	B	59	LYS	1	0.917	0.977	17.293	0.006	0.006	0.000	0.000	0.000	0.000
56	B	60	GLN	0	0.037	0.013	22.580	0.002	0.002	0.000	0.000	0.000	0.000
57	B	61	HIS	0	0.028	0.009	25.206	0.002	0.002	0.000	0.000	0.000	0.000
58	B	62	THR	0	-0.036	-0.024	21.098	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	63	ILE	0	-0.034	-0.011	20.760	0.001	0.001	0.000	0.000	0.000	0.000
60	B	64	THR	0	-0.049	-0.017	23.257	0.001	0.001	0.000	0.000	0.000	0.000
61	B	65	LEU	0	0.007	0.000	26.256	0.000	0.000	0.000	0.000	0.000	0.000
62	B	66	ALA	0	0.014	0.016	22.152	-0.001	-0.001	0.000	0.000	0.000	0.000
63	B	67	ARG	1	0.970	0.987	24.203	0.001	0.001	0.000	0.000	0.000	0.000
64	B	68	GLU	-1	-0.907	-0.970	25.095	-0.008	-0.008	0.000	0.000	0.000	0.000
65	B	69	LEU	0	-0.001	0.000	26.883	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	70	ALA	0	-0.002	0.015	23.965	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	71	LYS	1	0.814	0.924	25.972	0.006	0.006	0.000	0.000	0.000	0.000
68	B	72	ASN	0	-0.040	-0.036	28.299	0.000	0.000	0.000	0.000	0.000	0.000
69	B	73	GLY	0	0.037	0.014	29.456	-0.001	-0.001	0.000	0.000	0.000	0.000
70	B	74	ALA	0	-0.012	0.011	27.755	-0.002	-0.002	0.000	0.000	0.000	0.000
71	B	75	VAL	0	-0.026	-0.015	22.658	0.002	0.002	0.000	0.000	0.000	0.000
72	B	76	ILE	0	-0.004	0.005	20.226	-0.002	-0.002	0.000	0.000	0.000	0.000
73	B	77	VAL	0	0.007	0.019	20.332	0.000	0.000	0.000	0.000	0.000	0.000
74	B	78	SER	0	-0.012	-0.029	17.308	0.003	0.003	0.000	0.000	0.000	0.000
75	B	79	GLY	0	0.026	0.022	15.276	-0.014	-0.014	0.000	0.000	0.000	0.000
76	B	80	GLY	0	0.098	0.058	12.088	-0.035	-0.035	0.000	0.000	0.000	0.000
77	B	81	ALA	0	-0.046	-0.026	11.302	0.049	0.049	0.000	0.000	0.000	0.000
78	B	82	LEU	0	0.005	-0.018	9.398	0.023	0.023	0.000	0.000	0.000	0.000
79	B	83	GLY	0	0.002	0.010	12.950	-0.017	-0.017	0.000	0.000	0.000	0.000
80	B	84	VAL	0	0.036	0.006	16.125	0.012	0.012	0.000	0.000	0.000	0.000
81	B	85	ASP	-1	-0.824	-0.912	15.576	-0.034	-0.034	0.000	0.000	0.000	0.000
82	B	86	ILE	0	-0.033	-0.017	11.054	0.002	0.002	0.000	0.000	0.000	0.000
83	B	87	ILE	0	-0.013	0.002	14.464	0.006	0.006	0.000	0.000	0.000	0.000
84	B	88	ALA	0	0.019	0.009	17.041	0.000	0.000	0.000	0.000	0.000	0.000
85	B	89	GLN	0	-0.014	-0.043	15.148	0.001	0.001	0.000	0.000	0.000	0.000
86	B	90	GLU	-1	-0.914	-0.959	14.526	0.082	0.082	0.000	0.000	0.000	0.000
87	B	91	ASN	0	-0.080	-0.063	16.324	-0.011	-0.011	0.000	0.000	0.000	0.000
88	B	92	ALA	0	0.009	0.013	19.453	-0.007	-0.007	0.000	0.000	0.000	0.000
89	B	93	LEU	0	-0.048	0.029	14.743	-0.010	-0.010	0.000	0.000	0.000	0.000
90	B	94	PRO	0	0.008	-0.020	18.996	-0.002	-0.002	0.000	0.000	0.000	0.000
91	B	95	LYS	1	0.955	0.976	20.078	0.009	0.009	0.000	0.000	0.000	0.000
92	B	96	THR	0	-0.010	-0.024	16.930	0.003	0.003	0.000	0.000	0.000	0.000
93	B	97	ILE	0	0.030	0.012	18.357	-0.002	-0.002	0.000	0.000	0.000	0.000
94	B	98	MET	0	-0.048	-0.013	9.571	0.022	0.022	0.000	0.000	0.000	0.000
95	B	99	LEU	0	-0.001	-0.003	15.635	-0.024	-0.024	0.000	0.000	0.000	0.000
96	B	100	SER	0	0.033	-0.001	10.312	0.005	0.005	0.000	0.000	0.000	0.000
97	B	101	PRO	0	-0.048	-0.016	9.973	0.026	0.026	0.000	0.000	0.000	0.000
98	B	102	CYS	0	-0.020	-0.007	7.384	-0.020	-0.020	0.000	0.000	0.000	0.000
99	B	103	SER	0	0.011	0.015	9.032	0.088	0.088	0.000	0.000	0.000	0.000
100	B	104	LEU	0	0.031	0.014	8.354	-0.259	-0.259	0.000	0.000	0.000	0.000
101	B	105	ASP	-1	-0.720	-0.782	8.400	-0.631	-0.631	0.000	0.000	0.000	0.000
102	B	106	PHE	0	-0.043	-0.016	3.663	-0.847	-0.228	0.003	-0.162	-0.459	0.000
103	B	107	ILE	0	-0.006	0.010	2.293	-0.592	1.647	1.781	-1.081	-2.940	0.001
104	B	108	TYR	0	-0.033	-0.001	3.282	-1.948	-0.897	0.054	-0.563	-0.542	-0.004
105	B	109	PRO	0	-0.009	-0.022	5.853	0.101	0.101	0.000	0.000	0.000	0.000
106	B	110	THR	0	0.106	0.020	2.261	-1.364	-0.272	3.242	-1.206	-3.129	0.000
107	B	111	ASN	0	-0.012	-0.017	3.465	-0.703	0.156	0.072	-0.247	-0.683	-0.003
108	B	112	ASN	0	-0.016	0.002	5.526	-0.151	-0.151	0.000	0.000	0.000	0.000
109	B	113	HIS	0	-0.018	-0.012	2.734	-2.372	-1.199	3.016	-1.336	-2.854	-0.002
110	B	114	LYS	1	0.955	0.987	4.935	-0.602	-0.488	0.000	-0.072	-0.042	0.000
111	B	115	VAL	0	0.113	0.057	7.785	-0.072	-0.072	0.000	0.000	0.000	0.000
112	B	116	ILE	0	-0.003	-0.011	7.164	-0.108	-0.108	0.000	0.000	0.000	0.000
113	B	117	GLN	0	-0.024	-0.020	5.590	0.408	0.550	-0.001	-0.003	-0.137	0.000
114	B	118	GLU	-1	-0.894	-0.942	9.209	0.021	0.021	0.000	0.000	0.000	0.000
115	B	119	ILE	0	-0.047	-0.025	12.069	-0.057	-0.057	0.000	0.000	0.000	0.000
116	B	120	ALA	0	-0.036	-0.011	10.868	-0.042	-0.042	0.000	0.000	0.000	0.000
117	B	121	GLN	0	-0.063	-0.023	12.311	-0.020	-0.020	0.000	0.000	0.000	0.000
118	B	122	ASN	0	-0.006	-0.011	15.036	-0.027	-0.027	0.000	0.000	0.000	0.000
119	B	123	GLY	0	0.019	0.027	16.443	-0.001	-0.001	0.000	0.000	0.000	0.000
120	B	124	LEU	0	-0.030	-0.002	17.109	-0.014	-0.014	0.000	0.000	0.000	0.000
121	B	125	ILE	0	-0.024	-0.001	11.069	0.003	0.003	0.000	0.000	0.000	0.000
122	B	126	LEU	0	0.013	0.005	14.967	-0.013	-0.013	0.000	0.000	0.000	0.000
123	B	127	SER	0	0.009	-0.022	12.430	0.002	0.002	0.000	0.000	0.000	0.000
124	B	128	GLU	-1	-0.755	-0.862	15.201	-0.066	-0.066	0.000	0.000	0.000	0.000
125	B	129	TYR	0	-0.062	-0.032	12.563	0.032	0.032	0.000	0.000	0.000	0.000
126	B	130	GLU	-1	-0.922	-0.963	13.482	-0.130	-0.130	0.000	0.000	0.000	0.000
127	B	131	LYS	1	0.929	0.958	11.222	-0.021	-0.021	0.000	0.000	0.000	0.000
128	B	132	ASP	-1	-0.910	-0.957	9.121	0.190	0.190	0.000	0.000	0.000	0.000
129	B	133	PHE	0	-0.063	-0.030	9.674	0.114	0.114	0.000	0.000	0.000	0.000
130	B	134	MET	0	0.035	0.005	4.313	-0.162	-0.083	-0.001	-0.009	-0.068	0.000
131	B	135	PRO	0	-0.028	-0.002	6.983	0.056	0.056	0.000	0.000	0.000	0.000
132	B	136	ILE	0	0.060	0.021	10.012	0.065	0.065	0.000	0.000	0.000	0.000
133	B	137	LYS	1	0.959	0.975	13.287	0.010	0.010	0.000	0.000	0.000	0.000
134	B	138	GLY	0	0.017	-0.011	16.526	-0.006	-0.006	0.000	0.000	0.000	0.000
135	B	139	SER	0	0.037	0.024	12.374	0.017	0.017	0.000	0.000	0.000	0.000
136	B	140	PHE	0	-0.016	-0.007	10.897	-0.008	-0.008	0.000	0.000	0.000	0.000
137	B	141	LEU	0	-0.060	-0.033	15.609	0.010	0.010	0.000	0.000	0.000	0.000
138	B	142	ALA	0	0.033	0.023	17.982	0.006	0.006	0.000	0.000	0.000	0.000
139	B	143	ARG	1	0.901	0.951	13.439	0.132	0.132	0.000	0.000	0.000	0.000
140	B	144	ASN	0	-0.014	-0.014	17.904	0.001	0.001	0.000	0.000	0.000	0.000
141	B	145	ARG	1	0.738	0.831	20.183	0.074	0.074	0.000	0.000	0.000	0.000
142	B	146	LEU	0	-0.018	0.004	18.706	0.006	0.006	0.000	0.000	0.000	0.000
143	B	147	VAL	0	0.025	0.014	18.685	0.004	0.004	0.000	0.000	0.000	0.000
144	B	148	ILE	0	-0.040	-0.013	21.458	0.006	0.006	0.000	0.000	0.000	0.000
145	B	149	ALA	0	-0.003	-0.006	25.008	0.004	0.004	0.000	0.000	0.000	0.000
146	B	150	LEU	0	-0.028	-0.011	22.137	0.003	0.003	0.000	0.000	0.000	0.000
147	B	151	SER	0	-0.024	-0.019	24.241	0.003	0.003	0.000	0.000	0.000	0.000
148	B	152	ASP	-1	-0.806	-0.885	26.723	-0.026	-0.026	0.000	0.000	0.000	0.000
149	B	153	VAL	0	-0.006	-0.008	29.159	0.001	0.001	0.000	0.000	0.000	0.000
150	B	154	VAL	0	-0.038	-0.013	25.647	-0.002	-0.002	0.000	0.000	0.000	0.000
151	B	155	ILE	0	0.012	0.007	26.403	0.002	0.002	0.000	0.000	0.000	0.000
152	B	156	ILE	0	-0.035	-0.032	24.886	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	157	PRO	0	-0.006	0.003	23.680	0.001	0.001	0.000	0.000	0.000	0.000
154	B	158	GLN	0	0.146	0.106	24.365	0.002	0.002	0.000	0.000	0.000	0.000
155	B	159	ALA	0	-0.070	-0.048	24.410	-0.002	-0.002	0.000	0.000	0.000	0.000
156	B	160	ASP	-1	-0.859	-0.896	24.972	-0.025	-0.025	0.000	0.000	0.000	0.000
157	B	161	LEU	0	0.077	0.025	26.799	-0.002	-0.002	0.000	0.000	0.000	0.000
158	B	162	LYS	1	0.894	0.941	26.757	0.014	0.014	0.000	0.000	0.000	0.000
159	B	163	SER	0	0.044	0.031	22.627	-0.003	-0.003	0.000	0.000	0.000	0.000
160	B	164	GLY	0	0.024	-0.007	20.622	0.001	0.001	0.000	0.000	0.000	0.000
161	B	165	SER	0	0.072	0.032	21.678	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	166	MET	0	0.028	0.055	23.480	0.001	0.001	0.000	0.000	0.000	0.000
163	B	167	SER	0	-0.094	-0.055	23.391	0.002	0.002	0.000	0.000	0.000	0.000
164	B	168	SER	0	0.004	-0.009	22.429	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	169	ALA	0	0.079	0.043	25.044	0.001	0.001	0.000	0.000	0.000	0.000
166	B	170	ARG	1	0.934	0.969	27.154	0.025	0.025	0.000	0.000	0.000	0.000
167	B	171	LEU	0	-0.050	-0.014	24.676	0.001	0.001	0.000	0.000	0.000	0.000
168	B	172	ALA	0	0.055	0.024	28.413	0.001	0.001	0.000	0.000	0.000	0.000
169	B	173	GLN	0	-0.001	0.008	29.806	0.002	0.002	0.000	0.000	0.000	0.000
170	B	174	LYS	1	0.895	0.960	30.275	0.025	0.025	0.000	0.000	0.000	0.000
171	B	175	TYR	0	-0.042	-0.035	28.322	0.001	0.001	0.000	0.000	0.000	0.000
172	B	176	GLN	0	-0.006	0.001	32.662	0.000	0.000	0.000	0.000	0.000	0.000
173	B	177	LYS	1	0.857	0.940	29.104	0.031	0.031	0.000	0.000	0.000	0.000
174	B	178	PRO	0	0.011	0.009	32.215	0.000	0.000	0.000	0.000	0.000	0.000
175	B	179	LEU	0	0.014	0.007	28.699	-0.001	-0.001	0.000	0.000	0.000	0.000
176	B	180	PHE	0	0.006	0.004	30.564	0.001	0.001	0.000	0.000	0.000	0.000
177	B	181	VAL	0	0.002	0.003	29.800	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	182	LEU	0	-0.016	0.001	27.302	0.001	0.001	0.000	0.000	0.000	0.000
179	B	183	PRO	0	0.026	0.020	31.158	-0.001	-0.001	0.000	0.000	0.000	0.000
180	B	184	GLN	0	-0.027	-0.023	27.784	0.000	0.000	0.000	0.000	0.000	0.000
181	B	185	ARG	1	0.987	0.997	32.802	0.014	0.014	0.000	0.000	0.000	0.000
182	B	186	LEU	0	0.065	0.018	33.707	-0.001	-0.001	0.000	0.000	0.000	0.000
183	B	187	ASN	0	-0.021	-0.013	33.224	0.000	0.000	0.000	0.000	0.000	0.000
184	B	188	GLU	-1	-0.949	-0.959	29.422	-0.018	-0.018	0.000	0.000	0.000	0.000
185	B	189	SER	0	-0.031	-0.057	28.131	-0.002	-0.002	0.000	0.000	0.000	0.000
186	B	190	ASP	-1	-0.853	-0.929	29.468	-0.015	-0.015	0.000	0.000	0.000	0.000
187	B	191	GLY	0	-0.033	-0.030	28.804	0.001	0.001	0.000	0.000	0.000	0.000
188	B	192	THR	0	0.053	0.031	28.224	0.000	0.000	0.000	0.000	0.000	0.000
189	B	193	ASN	0	0.003	-0.001	30.854	0.001	0.001	0.000	0.000	0.000	0.000
190	B	194	GLU	-1	-0.878	-0.922	33.204	-0.014	-0.014	0.000	0.000	0.000	0.000
191	B	195	LEU	0	-0.080	-0.048	29.788	0.000	0.000	0.000	0.000	0.000	0.000
192	B	196	LEU	0	-0.031	-0.020	34.318	0.001	0.001	0.000	0.000	0.000	0.000
193	B	197	GLU	-1	-0.962	-0.964	36.779	-0.011	-0.011	0.000	0.000	0.000	0.000
194	B	198	LYS	1	0.871	0.933	36.196	0.014	0.014	0.000	0.000	0.000	0.000
195	B	199	GLY	0	0.021	0.019	39.272	0.000	0.000	0.000	0.000	0.000	0.000
196	B	200	GLN	0	-0.062	-0.035	34.888	-0.001	-0.001	0.000	0.000	0.000	0.000
197	B	201	ALA	0	-0.025	-0.016	33.007	-0.001	-0.001	0.000	0.000	0.000	0.000
198	B	202	GLN	0	0.021	0.020	34.949	0.001	0.001	0.000	0.000	0.000	0.000
199	B	203	GLY	0	0.021	0.016	34.589	-0.001	-0.001	0.000	0.000	0.000	0.000
200	B	204	ILE	0	-0.027	-0.021	30.657	0.000	0.000	0.000	0.000	0.000	0.000
201	B	205	PHE	0	0.022	-0.007	34.530	0.000	0.000	0.000	0.000	0.000	0.000
202	B	206	ASN	0	-0.006	-0.005	36.789	0.000	0.000	0.000	0.000	0.000	0.000
203	B	207	ILE	0	0.045	0.026	30.404	0.000	0.000	0.000	0.000	0.000	0.000
204	B	208	GLN	0	0.048	0.019	33.893	0.000	0.000	0.000	0.000	0.000	0.000
205	B	209	ASN	0	0.025	0.008	35.801	0.000	0.000	0.000	0.000	0.000	0.000
206	B	210	PHE	0	0.015	0.014	30.717	0.000	0.000	0.000	0.000	0.000	0.000
207	B	211	ILE	0	0.031	0.011	30.799	0.000	0.000	0.000	0.000	0.000	0.000
208	B	212	ASN	0	0.046	0.014	34.019	-0.001	-0.001	0.000	0.000	0.000	0.000
209	B	213	THR	0	-0.051	-0.031	37.286	0.000	0.000	0.000	0.000	0.000	0.000
210	B	214	LEU	0	0.017	0.024	31.430	0.000	0.000	0.000	0.000	0.000	0.000
211	B	215	LEU	0	-0.014	-0.019	32.560	-0.001	-0.001	0.000	0.000	0.000	0.000
212	B	216	LYS	1	0.909	0.960	35.880	0.011	0.011	0.000	0.000	0.000	0.000
213	B	217	ASP	-1	-0.923	-0.937	37.501	-0.014	-0.014	0.000	0.000	0.000	0.000
214	B	218	TYR	0	-0.078	-0.038	34.017	-0.001	-0.001	0.000	0.000	0.000	0.000
215	B	219	HIS	0	-0.042	-0.019	36.951	0.000	0.000	0.000	0.000	0.000	0.000
216	B	220	LEU	0	-0.040	-0.001	32.492	0.000	0.000	0.000	0.000	0.000	0.000
217	B	221	LYS	1	0.907	0.946	37.036	0.012	0.012	0.000	0.000	0.000	0.000
218	B	222	GLU	-1	-0.905	-0.958	36.614	-0.010	-0.010	0.000	0.000	0.000	0.000
219	B	223	MET	0	-0.060	-0.021	33.733	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:5:MET)