FMO DATABASE

FMODB ID: 53KKZ

Calculation Name: 5IG8-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5IG8

Chain ID: B

ChEMBL ID:

UniProt ID: B2G3C9

Base Structure: X-ray

Registration Date: 2023-06-20

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	243
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2987126.466272
FMO2-HF: Nuclear repulsion	2892199.533999
FMO2-HF: Total energy	-94926.932273
FMO2-MP2: Total energy	-95208.905761

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:6:LYS)

Summations of interaction energy for fragment #1(B:6:LYS)

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.
-135.984	-127.439	5.304	-5.906	-7.943	-0.023

Interaction energy analysis for fragmet #1(B:6:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.913 / q_NPA : 0.960

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	8	VAL	0	0.018	0.023	3.857	2.344	4.070	-0.019	-0.854	-0.853	0.000
4	B	9	LEU	0	-0.020	-0.005	6.654	0.287	0.287	0.000	0.000	0.000	0.000
5	B	10	LEU	0	-0.011	-0.011	9.271	1.763	1.763	0.000	0.000	0.000	0.000
6	B	11	LEU	0	-0.015	0.000	12.773	0.132	0.132	0.000	0.000	0.000	0.000
7	B	12	THR	0	0.045	0.001	15.621	0.908	0.908	0.000	0.000	0.000	0.000
8	B	13	HIS	0	0.011	0.013	18.914	-0.296	-0.296	0.000	0.000	0.000	0.000
9	B	14	SER	0	-0.005	-0.040	21.816	0.004	0.004	0.000	0.000	0.000	0.000
10	B	15	GLY	0	-0.033	-0.009	22.831	-0.037	-0.037	0.000	0.000	0.000	0.000
11	B	16	ASP	-1	-0.826	-0.861	21.267	-12.597	-12.597	0.000	0.000	0.000	0.000
12	B	17	PHE	0	0.036	-0.002	23.034	-0.273	-0.273	0.000	0.000	0.000	0.000
13	B	18	PHE	0	-0.007	0.011	23.521	0.307	0.307	0.000	0.000	0.000	0.000
14	B	19	THR	0	-0.017	-0.004	21.199	-0.582	-0.582	0.000	0.000	0.000	0.000
15	B	20	ILE	0	-0.012	-0.004	15.791	-0.597	-0.597	0.000	0.000	0.000	0.000
16	B	21	ASP	-1	-0.838	-0.922	17.300	-15.030	-15.030	0.000	0.000	0.000	0.000
17	B	22	ARG	1	0.927	0.948	18.092	11.551	11.551	0.000	0.000	0.000	0.000
18	B	23	VAL	0	-0.012	-0.006	14.246	-0.390	-0.390	0.000	0.000	0.000	0.000
19	B	24	ALA	0	-0.018	-0.012	13.349	-1.035	-1.035	0.000	0.000	0.000	0.000
20	B	25	GLU	-1	-0.885	-0.942	13.282	-15.963	-15.963	0.000	0.000	0.000	0.000
21	B	26	ALA	0	-0.076	-0.044	14.698	-0.546	-0.546	0.000	0.000	0.000	0.000
22	B	27	ILE	0	-0.006	-0.015	9.015	-0.326	-0.326	0.000	0.000	0.000	0.000
23	B	28	GLU	-1	-0.909	-0.944	10.271	-23.823	-23.823	0.000	0.000	0.000	0.000
24	B	29	LYS	1	0.844	0.939	11.397	16.036	16.036	0.000	0.000	0.000	0.000
25	B	30	LYS	1	0.801	0.889	11.256	17.056	17.056	0.000	0.000	0.000	0.000
26	B	31	GLY	0	-0.030	-0.005	9.247	-0.189	-0.189	0.000	0.000	0.000	0.000
27	B	32	ALA	0	-0.046	-0.018	5.654	-3.594	-3.594	0.000	0.000	0.000	0.000
28	B	33	THR	0	0.014	-0.006	4.866	-1.274	-1.274	0.000	0.000	0.000	0.000
29	B	34	PRO	0	0.024	0.027	6.587	-1.904	-1.904	0.000	0.000	0.000	0.000
30	B	35	PHE	0	0.002	-0.005	8.113	-0.156	-0.156	0.000	0.000	0.000	0.000
31	B	36	ARG	1	0.842	0.906	9.964	16.454	16.454	0.000	0.000	0.000	0.000
32	B	37	LEU	0	-0.011	-0.011	13.729	0.007	0.007	0.000	0.000	0.000	0.000
33	B	38	ASP	-1	-0.785	-0.858	15.216	-15.017	-15.017	0.000	0.000	0.000	0.000
34	B	39	THR	0	-0.007	-0.018	17.943	0.492	0.492	0.000	0.000	0.000	0.000
35	B	40	ASP	-1	-0.786	-0.867	20.145	-12.717	-12.717	0.000	0.000	0.000	0.000
36	B	41	LYS	1	0.848	0.916	20.876	14.113	14.113	0.000	0.000	0.000	0.000
37	B	42	PHE	0	-0.049	0.036	20.312	-0.066	-0.066	0.000	0.000	0.000	0.000
38	B	43	PRO	0	-0.011	-0.041	22.441	0.459	0.459	0.000	0.000	0.000	0.000
39	B	44	LEU	0	-0.025	-0.032	23.972	0.014	0.014	0.000	0.000	0.000	0.000
40	B	45	GLU	-1	-0.869	-0.930	21.107	-13.379	-13.379	0.000	0.000	0.000	0.000
41	B	46	VAL	0	-0.045	-0.011	17.110	-0.738	-0.738	0.000	0.000	0.000	0.000
42	B	47	GLN	0	0.004	0.000	17.713	1.150	1.150	0.000	0.000	0.000	0.000
43	B	48	LEU	0	-0.011	-0.006	15.847	-1.282	-1.282	0.000	0.000	0.000	0.000
44	B	49	THR	0	-0.025	-0.006	16.343	1.403	1.403	0.000	0.000	0.000	0.000
45	B	50	ALA	0	0.029	0.019	15.845	-1.274	-1.274	0.000	0.000	0.000	0.000
46	B	51	GLN	0	-0.046	-0.021	17.363	0.722	0.722	0.000	0.000	0.000	0.000
47	B	52	PHE	0	0.017	-0.010	18.272	-0.756	-0.756	0.000	0.000	0.000	0.000
48	B	53	ASN	0	0.018	0.025	20.278	0.701	0.701	0.000	0.000	0.000	0.000
49	B	54	GLY	0	0.077	0.028	21.208	0.686	0.686	0.000	0.000	0.000	0.000
50	B	55	LYS	1	0.912	0.971	20.661	12.163	12.163	0.000	0.000	0.000	0.000
51	B	56	LYS	1	0.938	0.958	14.105	19.134	19.134	0.000	0.000	0.000	0.000
52	B	57	SER	0	-0.031	-0.018	15.912	0.460	0.460	0.000	0.000	0.000	0.000
53	B	58	PHE	0	0.013	0.020	11.299	-0.385	-0.385	0.000	0.000	0.000	0.000
54	B	59	TYR	0	0.055	0.024	12.206	1.733	1.733	0.000	0.000	0.000	0.000
55	B	60	GLN	0	-0.005	0.005	11.254	-1.196	-1.196	0.000	0.000	0.000	0.000
56	B	61	LEU	0	0.006	0.004	11.125	1.965	1.965	0.000	0.000	0.000	0.000
57	B	62	SER	0	-0.023	-0.006	11.788	-1.579	-1.579	0.000	0.000	0.000	0.000
58	B	63	TYR	0	-0.013	-0.050	13.778	1.652	1.652	0.000	0.000	0.000	0.000
59	B	64	ASN	0	0.040	0.028	14.445	-0.612	-0.612	0.000	0.000	0.000	0.000
60	B	65	HIS	0	0.003	-0.003	15.480	-0.755	-0.755	0.000	0.000	0.000	0.000
61	B	66	GLN	0	-0.039	-0.004	10.449	-2.553	-2.553	0.000	0.000	0.000	0.000
62	B	67	SER	0	-0.001	-0.029	9.716	2.250	2.250	0.000	0.000	0.000	0.000
63	B	68	ILE	0	-0.068	-0.016	5.825	-3.659	-3.659	0.000	0.000	0.000	0.000
64	B	69	ASP	-1	-0.844	-0.936	6.424	-31.953	-31.953	0.000	0.000	0.000	0.000
65	B	70	SER	0	0.023	0.015	6.810	-2.822	-2.822	0.000	0.000	0.000	0.000
66	B	71	GLU	-1	-0.975	-0.993	6.723	-27.141	-27.141	0.000	0.000	0.000	0.000
67	B	72	GLN	0	-0.069	-0.025	2.735	-1.957	0.344	0.498	-0.771	-2.028	-0.005
68	B	73	VAL	0	-0.014	-0.010	2.516	-11.594	-8.347	1.391	-2.493	-2.145	-0.033
69	B	74	GLN	0	-0.018	-0.008	2.391	-3.612	-2.438	3.433	-1.763	-2.844	0.015
70	B	75	SER	0	-0.022	-0.034	4.070	2.137	2.234	0.001	-0.025	-0.073	0.000
71	B	76	VAL	0	0.009	0.011	7.386	-1.807	-1.807	0.000	0.000	0.000	0.000
72	B	77	TRP	0	0.054	0.020	10.287	0.991	0.991	0.000	0.000	0.000	0.000
73	B	78	THR	0	-0.011	-0.020	13.415	-0.230	-0.230	0.000	0.000	0.000	0.000
74	B	79	ARG	1	0.743	0.858	16.638	13.298	13.298	0.000	0.000	0.000	0.000
75	B	80	ARG	1	0.794	0.865	18.773	12.499	12.499	0.000	0.000	0.000	0.000
76	B	81	ILE	0	-0.025	-0.002	17.692	0.005	0.005	0.000	0.000	0.000	0.000
77	B	98	CYS	0	0.057	0.018	28.784	0.064	0.064	0.000	0.000	0.000	0.000
78	B	99	VAL	0	0.057	0.046	28.789	-0.395	-0.395	0.000	0.000	0.000	0.000
79	B	100	ARG	1	0.843	0.892	28.152	9.228	9.228	0.000	0.000	0.000	0.000
80	B	101	GLU	-1	-0.767	-0.869	27.539	-10.383	-10.383	0.000	0.000	0.000	0.000
81	B	102	SER	0	-0.012	-0.016	24.602	-0.513	-0.513	0.000	0.000	0.000	0.000
82	B	103	GLN	0	0.041	0.008	23.270	-0.861	-0.861	0.000	0.000	0.000	0.000
83	B	104	THR	0	-0.018	-0.005	23.140	-0.422	-0.422	0.000	0.000	0.000	0.000
84	B	105	THR	0	-0.005	-0.008	19.952	-0.395	-0.395	0.000	0.000	0.000	0.000
85	B	106	LEU	0	-0.009	0.006	18.523	-0.812	-0.812	0.000	0.000	0.000	0.000
86	B	107	ALA	0	-0.016	-0.010	18.213	-0.632	-0.632	0.000	0.000	0.000	0.000
87	B	108	GLY	0	-0.001	0.004	18.900	-0.181	-0.181	0.000	0.000	0.000	0.000
88	B	109	PHE	0	0.036	0.006	11.246	-0.738	-0.738	0.000	0.000	0.000	0.000
89	B	110	TRP	0	0.044	0.014	14.139	-1.224	-1.224	0.000	0.000	0.000	0.000
90	B	111	ASP	-1	-0.836	-0.906	14.157	-15.888	-15.888	0.000	0.000	0.000	0.000
91	B	112	SER	0	-0.081	-0.051	13.140	-0.749	-0.749	0.000	0.000	0.000	0.000
92	B	113	LEU	0	0.004	0.001	8.739	-1.663	-1.663	0.000	0.000	0.000	0.000
93	B	114	ARG	1	0.830	0.920	10.890	16.449	16.449	0.000	0.000	0.000	0.000
94	B	115	SER	0	-0.033	-0.017	8.974	1.052	1.052	0.000	0.000	0.000	0.000
95	B	116	ALA	0	-0.031	0.012	7.441	-0.771	-0.771	0.000	0.000	0.000	0.000
96	B	117	ARG	1	0.862	0.930	6.938	22.873	22.873	0.000	0.000	0.000	0.000
97	B	118	TRP	0	-0.030	-0.033	10.126	-0.545	-0.545	0.000	0.000	0.000	0.000
98	B	119	LEU	0	-0.041	0.010	12.760	0.646	0.646	0.000	0.000	0.000	0.000
99	B	120	ASP	-1	-0.684	-0.856	15.007	-13.292	-13.292	0.000	0.000	0.000	0.000
100	B	121	ASN	0	0.016	0.004	16.726	0.125	0.125	0.000	0.000	0.000	0.000
101	B	122	LEU	0	0.079	0.027	17.393	0.602	0.602	0.000	0.000	0.000	0.000
102	B	123	ALA	0	-0.010	0.010	19.708	0.560	0.560	0.000	0.000	0.000	0.000
103	B	124	GLN	0	-0.038	-0.025	20.653	0.166	0.166	0.000	0.000	0.000	0.000
104	B	125	ILE	0	0.029	0.025	19.259	0.464	0.464	0.000	0.000	0.000	0.000
105	B	126	GLU	-1	-0.847	-0.911	23.197	-10.463	-10.463	0.000	0.000	0.000	0.000
106	B	127	LYS	1	0.811	0.921	25.783	10.383	10.383	0.000	0.000	0.000	0.000
107	B	128	ALA	0	0.005	-0.002	26.073	0.377	0.377	0.000	0.000	0.000	0.000
108	B	129	LYS	1	0.858	0.919	24.894	10.970	10.970	0.000	0.000	0.000	0.000
109	B	130	ASN	0	-0.013	0.010	29.300	0.410	0.410	0.000	0.000	0.000	0.000
110	B	131	LYS	1	0.982	0.977	32.573	7.957	7.957	0.000	0.000	0.000	0.000
111	B	132	LEU	0	0.018	0.011	34.960	0.136	0.136	0.000	0.000	0.000	0.000
112	B	133	LEU	0	-0.039	-0.011	31.021	0.123	0.123	0.000	0.000	0.000	0.000
113	B	134	GLN	0	0.000	-0.004	30.567	0.241	0.241	0.000	0.000	0.000	0.000
114	B	135	LEU	0	0.032	0.017	33.911	0.043	0.043	0.000	0.000	0.000	0.000
115	B	136	ARG	1	0.827	0.905	33.641	7.932	7.932	0.000	0.000	0.000	0.000
116	B	137	LEU	0	-0.062	-0.035	30.913	0.067	0.067	0.000	0.000	0.000	0.000
117	B	138	ALA	0	0.056	0.012	35.024	0.059	0.059	0.000	0.000	0.000	0.000
118	B	139	SER	0	-0.019	0.007	36.062	0.116	0.116	0.000	0.000	0.000	0.000
119	B	140	GLU	-1	-0.863	-0.918	35.985	-7.560	-7.560	0.000	0.000	0.000	0.000
120	B	141	VAL	0	-0.077	-0.039	33.607	-0.009	-0.009	0.000	0.000	0.000	0.000
121	B	142	GLY	0	-0.020	-0.009	36.940	-0.019	-0.019	0.000	0.000	0.000	0.000
122	B	143	LEU	0	-0.042	-0.010	34.187	0.053	0.053	0.000	0.000	0.000	0.000
123	B	144	ILE	0	0.011	0.012	38.898	0.072	0.072	0.000	0.000	0.000	0.000
124	B	145	ILE	0	0.000	-0.005	38.538	-0.188	-0.188	0.000	0.000	0.000	0.000
125	B	146	PRO	0	0.019	0.017	41.343	0.163	0.163	0.000	0.000	0.000	0.000
126	B	147	PRO	0	0.019	0.012	44.136	-0.070	-0.070	0.000	0.000	0.000	0.000
127	B	148	THR	0	-0.013	-0.003	42.091	-0.058	-0.058	0.000	0.000	0.000	0.000
128	B	149	LEU	0	0.001	0.019	45.250	0.035	0.035	0.000	0.000	0.000	0.000
129	B	150	VAL	0	-0.010	-0.002	41.591	-0.063	-0.063	0.000	0.000	0.000	0.000
130	B	151	THR	0	-0.001	-0.010	44.988	0.079	0.079	0.000	0.000	0.000	0.000
131	B	152	ASN	0	0.019	0.000	47.288	-0.051	-0.051	0.000	0.000	0.000	0.000
132	B	153	ASN	0	0.013	0.022	49.068	0.121	0.121	0.000	0.000	0.000	0.000
133	B	154	PRO	0	0.019	-0.012	52.486	-0.022	-0.022	0.000	0.000	0.000	0.000
134	B	155	ASP	-1	-0.884	-0.935	54.503	-5.104	-5.104	0.000	0.000	0.000	0.000
135	B	156	ALA	0	-0.034	-0.029	52.597	0.034	0.034	0.000	0.000	0.000	0.000
136	B	157	ALA	0	0.002	0.003	51.884	-0.036	-0.036	0.000	0.000	0.000	0.000
137	B	158	ARG	1	0.891	0.954	53.173	5.234	5.234	0.000	0.000	0.000	0.000
138	B	159	GLU	-1	-0.908	-0.960	55.433	-5.253	-5.253	0.000	0.000	0.000	0.000
139	B	160	PHE	0	0.033	0.013	48.340	0.002	0.002	0.000	0.000	0.000	0.000
140	B	161	PHE	0	-0.045	-0.012	53.625	-0.016	-0.016	0.000	0.000	0.000	0.000
141	B	162	SER	0	-0.067	-0.018	55.261	0.063	0.063	0.000	0.000	0.000	0.000
142	B	163	GLN	0	-0.045	-0.024	54.160	-0.039	-0.039	0.000	0.000	0.000	0.000
143	B	208	MET	0	-0.051	-0.034	44.746	-0.037	-0.037	0.000	0.000	0.000	0.000
144	B	209	VAL	0	-0.002	-0.001	40.733	0.028	0.028	0.000	0.000	0.000	0.000
145	B	210	PHE	0	-0.010	-0.009	44.129	0.009	0.009	0.000	0.000	0.000	0.000
146	B	211	GLN	0	-0.021	-0.038	40.982	-0.086	-0.086	0.000	0.000	0.000	0.000
147	B	212	ALA	0	0.028	0.021	46.180	0.061	0.061	0.000	0.000	0.000	0.000
148	B	213	GLU	-1	-0.902	-0.949	47.052	-6.038	-6.038	0.000	0.000	0.000	0.000
149	B	214	ILE	0	-0.018	-0.007	44.927	0.099	0.099	0.000	0.000	0.000	0.000
150	B	215	PRO	0	-0.056	-0.031	46.804	-0.079	-0.079	0.000	0.000	0.000	0.000
151	B	216	LYS	1	0.827	0.903	42.406	6.797	6.797	0.000	0.000	0.000	0.000
152	B	217	GLN	0	-0.029	-0.014	45.588	0.130	0.130	0.000	0.000	0.000	0.000
153	B	218	LEU	0	0.000	-0.010	40.982	-0.028	-0.028	0.000	0.000	0.000	0.000
154	B	219	GLU	-1	-0.828	-0.898	39.263	-7.049	-7.049	0.000	0.000	0.000	0.000
155	B	220	LEU	0	-0.026	-0.024	35.672	-0.086	-0.086	0.000	0.000	0.000	0.000
156	B	221	ARG	1	0.831	0.889	29.476	9.015	9.015	0.000	0.000	0.000	0.000
157	B	222	VAL	0	-0.024	-0.015	29.800	-0.093	-0.093	0.000	0.000	0.000	0.000
158	B	223	VAL	0	0.001	-0.009	24.281	-0.129	-0.129	0.000	0.000	0.000	0.000
159	B	224	VAL	0	-0.004	0.004	24.330	0.050	0.050	0.000	0.000	0.000	0.000
160	B	225	VAL	0	0.017	-0.010	18.992	-0.297	-0.297	0.000	0.000	0.000	0.000
161	B	226	ASN	0	-0.012	-0.002	17.162	0.252	0.252	0.000	0.000	0.000	0.000
162	B	227	GLY	0	0.037	0.019	20.161	-0.080	-0.080	0.000	0.000	0.000	0.000
163	B	228	GLN	0	-0.071	-0.017	21.667	0.671	0.671	0.000	0.000	0.000	0.000
164	B	229	THR	0	0.020	-0.001	24.442	-0.024	-0.024	0.000	0.000	0.000	0.000
165	B	230	PHE	0	-0.006	-0.008	22.882	0.021	0.021	0.000	0.000	0.000	0.000
166	B	231	VAL	0	0.001	0.005	28.322	0.011	0.011	0.000	0.000	0.000	0.000
167	B	232	GLY	0	0.031	0.027	31.862	-0.044	-0.044	0.000	0.000	0.000	0.000
168	B	233	ALA	0	-0.043	-0.023	33.890	0.051	0.051	0.000	0.000	0.000	0.000
169	B	234	LEU	0	0.025	0.018	37.327	-0.057	-0.057	0.000	0.000	0.000	0.000
170	B	235	GLU	-1	-0.855	-0.914	40.211	-6.508	-6.508	0.000	0.000	0.000	0.000
171	B	236	SER	0	-0.047	-0.012	43.959	0.013	0.013	0.000	0.000	0.000	0.000
172	B	255	ALA	0	0.010	0.002	37.355	-0.001	-0.001	0.000	0.000	0.000	0.000
173	B	256	TRP	0	-0.023	-0.028	33.463	0.114	0.114	0.000	0.000	0.000	0.000
174	B	257	GLN	0	-0.038	-0.019	36.440	-0.048	-0.048	0.000	0.000	0.000	0.000
175	B	258	HIS	0	0.034	0.002	32.687	0.094	0.094	0.000	0.000	0.000	0.000
176	B	259	HIS	0	0.027	0.019	35.453	0.232	0.232	0.000	0.000	0.000	0.000
177	B	260	THR	0	-0.006	-0.003	35.290	-0.250	-0.250	0.000	0.000	0.000	0.000
178	B	261	LEU	0	0.006	0.008	32.963	0.159	0.159	0.000	0.000	0.000	0.000
179	B	262	PRO	0	0.031	0.021	36.666	-0.046	-0.046	0.000	0.000	0.000	0.000
180	B	263	ASP	-1	-0.826	-0.932	35.250	-7.963	-7.963	0.000	0.000	0.000	0.000
181	B	264	SER	0	-0.038	-0.022	35.612	-0.146	-0.146	0.000	0.000	0.000	0.000
182	B	265	LEU	0	-0.003	0.011	35.184	-0.045	-0.045	0.000	0.000	0.000	0.000
183	B	266	LEU	0	0.023	0.014	31.255	-0.180	-0.180	0.000	0.000	0.000	0.000
184	B	267	GLN	0	0.008	-0.002	31.356	-0.379	-0.379	0.000	0.000	0.000	0.000
185	B	268	GLN	0	-0.013	-0.023	32.256	-0.073	-0.073	0.000	0.000	0.000	0.000
186	B	269	LEU	0	0.031	0.025	29.846	-0.084	-0.084	0.000	0.000	0.000	0.000
187	B	270	GLN	0	0.005	0.010	26.418	-0.537	-0.537	0.000	0.000	0.000	0.000
188	B	271	ILE	0	0.015	0.012	27.909	-0.219	-0.219	0.000	0.000	0.000	0.000
189	B	272	PHE	0	0.010	0.010	29.469	-0.073	-0.073	0.000	0.000	0.000	0.000
190	B	273	MET	0	0.003	-0.005	23.212	0.002	0.002	0.000	0.000	0.000	0.000
191	B	274	ALA	0	-0.016	-0.001	25.293	-0.310	-0.310	0.000	0.000	0.000	0.000
192	B	275	ASN	0	-0.065	-0.036	26.080	-0.133	-0.133	0.000	0.000	0.000	0.000
193	B	276	LEU	0	-0.040	-0.025	26.164	0.052	0.052	0.000	0.000	0.000	0.000
194	B	277	GLY	0	-0.040	-0.015	23.198	-0.195	-0.195	0.000	0.000	0.000	0.000
195	B	278	LEU	0	-0.071	-0.026	21.009	-0.427	-0.427	0.000	0.000	0.000	0.000
196	B	279	ASN	0	-0.008	-0.030	17.687	0.322	0.322	0.000	0.000	0.000	0.000
197	B	280	PHE	0	-0.021	-0.019	19.425	-0.039	-0.039	0.000	0.000	0.000	0.000
198	B	281	GLY	0	0.000	0.003	21.228	0.116	0.116	0.000	0.000	0.000	0.000
199	B	282	ALA	0	-0.010	0.005	24.764	0.068	0.068	0.000	0.000	0.000	0.000
200	B	283	PHE	0	-0.018	-0.014	27.198	0.154	0.154	0.000	0.000	0.000	0.000
201	B	284	ASP	-1	-0.795	-0.856	30.866	-8.597	-8.597	0.000	0.000	0.000	0.000
202	B	285	PHE	0	-0.006	-0.024	33.393	0.073	0.073	0.000	0.000	0.000	0.000
203	B	286	ILE	0	0.008	0.010	37.170	0.022	0.022	0.000	0.000	0.000	0.000
204	B	287	LEU	0	-0.006	0.024	40.799	-0.022	-0.022	0.000	0.000	0.000	0.000
205	B	288	THR	0	0.068	0.023	42.792	0.098	0.098	0.000	0.000	0.000	0.000
206	B	289	PRO	0	-0.009	-0.018	46.385	-0.010	-0.010	0.000	0.000	0.000	0.000
207	B	290	GLY	0	-0.022	-0.002	49.331	0.061	0.061	0.000	0.000	0.000	0.000
208	B	291	GLY	0	-0.018	-0.001	45.723	0.022	0.022	0.000	0.000	0.000	0.000
209	B	292	GLU	-1	-0.949	-0.973	44.284	-6.366	-6.366	0.000	0.000	0.000	0.000
210	B	293	TYR	0	-0.015	-0.038	38.737	-0.018	-0.018	0.000	0.000	0.000	0.000
211	B	294	VAL	0	0.005	-0.004	41.008	0.007	0.007	0.000	0.000	0.000	0.000
212	B	295	PHE	0	-0.014	-0.002	32.862	-0.133	-0.133	0.000	0.000	0.000	0.000
213	B	296	LEU	0	-0.006	-0.002	36.562	0.159	0.159	0.000	0.000	0.000	0.000
214	B	297	GLU	-1	-0.891	-0.961	32.727	-8.459	-8.459	0.000	0.000	0.000	0.000
215	B	298	VAL	0	-0.025	0.001	27.779	-0.074	-0.074	0.000	0.000	0.000	0.000
216	B	299	ASN	0	-0.016	-0.031	27.992	-0.320	-0.320	0.000	0.000	0.000	0.000
217	B	300	PRO	0	0.040	0.006	23.457	-0.207	-0.207	0.000	0.000	0.000	0.000
218	B	301	GLY	0	0.017	0.027	22.608	-0.521	-0.521	0.000	0.000	0.000	0.000
219	B	302	GLY	0	0.016	0.009	24.117	0.173	0.173	0.000	0.000	0.000	0.000
220	B	303	GLU	-1	-0.819	-0.896	25.109	-11.576	-11.576	0.000	0.000	0.000	0.000
221	B	304	TRP	0	0.069	0.024	19.944	0.304	0.304	0.000	0.000	0.000	0.000
222	B	305	GLY	0	0.007	0.001	25.464	0.023	0.023	0.000	0.000	0.000	0.000
223	B	306	MET	0	-0.018	-0.017	26.296	0.097	0.097	0.000	0.000	0.000	0.000
224	B	307	LEU	0	0.038	0.033	28.471	0.148	0.148	0.000	0.000	0.000	0.000
225	B	308	GLU	-1	-0.762	-0.831	22.964	-12.429	-12.429	0.000	0.000	0.000	0.000
226	B	309	ARG	1	0.723	0.816	27.111	9.394	9.394	0.000	0.000	0.000	0.000
227	B	310	ASP	-1	-0.826	-0.882	29.047	-8.917	-8.917	0.000	0.000	0.000	0.000
228	B	311	LEU	0	-0.044	-0.019	30.933	0.264	0.264	0.000	0.000	0.000	0.000
229	B	312	ASP	-1	-0.947	-0.958	28.422	-10.095	-10.095	0.000	0.000	0.000	0.000
230	B	313	LEU	0	-0.013	0.009	27.306	-0.071	-0.071	0.000	0.000	0.000	0.000
231	B	314	PRO	0	0.021	0.004	22.675	-0.281	-0.281	0.000	0.000	0.000	0.000
232	B	315	ILE	0	0.004	-0.009	21.645	-0.367	-0.367	0.000	0.000	0.000	0.000
233	B	316	SER	0	-0.035	-0.054	18.896	-0.585	-0.585	0.000	0.000	0.000	0.000
234	B	317	GLN	0	0.023	0.004	17.325	-1.249	-1.249	0.000	0.000	0.000	0.000
235	B	318	ALA	0	0.042	0.038	16.968	-0.509	-0.509	0.000	0.000	0.000	0.000
236	B	319	ILE	0	-0.016	-0.010	15.265	-0.465	-0.465	0.000	0.000	0.000	0.000
237	B	320	ALA	0	-0.019	-0.008	13.210	-0.796	-0.796	0.000	0.000	0.000	0.000
238	B	321	ASP	-1	-0.800	-0.901	12.187	-16.831	-16.831	0.000	0.000	0.000	0.000
239	B	322	PHE	0	-0.018	0.009	12.702	-0.705	-0.705	0.000	0.000	0.000	0.000
240	B	323	LEU	0	-0.006	-0.008	9.738	-0.685	-0.685	0.000	0.000	0.000	0.000
241	B	324	VAL	0	-0.023	0.001	7.893	-1.486	-1.486	0.000	0.000	0.000	0.000
242	B	325	PHE	0	-0.026	-0.029	8.561	-0.802	-0.802	0.000	0.000	0.000	0.000
243	B	326	GLY	0	-0.107	-0.027	11.162	1.345	1.345	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:6:LYS)