FMO DATABASE

FMODB ID: 4344N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2986457.784532
FMO2-HF: Nuclear repulsion	2891531.927105
FMO2-HF: Total energy	-94925.857427
FMO2-MP2: Total energy	-95207.862258

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.
-134.29	-125.379	4.603	-5.662	-7.85	-0.041

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 : 0.914 / q_NPA : 0.965

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	0.011	0.023	3.857	2.476	4.295	-0.021	-0.927	-0.871	0.001
4	B	9	LEU	0	-0.016	-0.003	6.762	0.241	0.241	0.000	0.000	0.000	0.000
5	B	10	LEU	0	-0.016	-0.014	9.368	1.842	1.842	0.000	0.000	0.000	0.000
6	B	11	LEU	0	-0.006	0.002	12.876	0.148	0.148	0.000	0.000	0.000	0.000
7	B	12	THR	0	0.024	-0.007	15.716	0.914	0.914	0.000	0.000	0.000	0.000
8	B	13	HIS	0	0.019	0.012	19.014	-0.272	-0.272	0.000	0.000	0.000	0.000
9	B	14	SER	0	-0.002	-0.022	21.856	0.018	0.018	0.000	0.000	0.000	0.000
10	B	15	GLY	0	-0.042	-0.017	22.855	-0.045	-0.045	0.000	0.000	0.000	0.000
11	B	16	ASP	-1	-0.813	-0.869	21.377	-12.755	-12.755	0.000	0.000	0.000	0.000
12	B	17	PHE	0	0.017	-0.011	23.038	-0.252	-0.252	0.000	0.000	0.000	0.000
13	B	18	PHE	0	-0.023	0.013	23.510	0.308	0.308	0.000	0.000	0.000	0.000
14	B	19	THR	0	0.004	-0.003	21.238	-0.286	-0.286	0.000	0.000	0.000	0.000
15	B	20	ILE	0	-0.035	-0.015	15.801	-0.594	-0.594	0.000	0.000	0.000	0.000
16	B	21	ASP	-1	-0.838	-0.921	17.300	-15.174	-15.174	0.000	0.000	0.000	0.000
17	B	22	ARG	1	0.954	0.973	18.092	11.647	11.647	0.000	0.000	0.000	0.000
18	B	23	VAL	0	-0.016	-0.006	14.251	-0.377	-0.377	0.000	0.000	0.000	0.000
19	B	24	ALA	0	-0.022	-0.014	13.348	-1.030	-1.030	0.000	0.000	0.000	0.000
20	B	25	GLU	-1	-0.871	-0.938	13.323	-16.186	-16.186	0.000	0.000	0.000	0.000
21	B	26	ALA	0	-0.070	-0.040	14.742	-0.519	-0.519	0.000	0.000	0.000	0.000
22	B	27	ILE	0	-0.013	-0.016	9.083	-0.288	-0.288	0.000	0.000	0.000	0.000
23	B	28	GLU	-1	-0.905	-0.944	10.322	-23.947	-23.947	0.000	0.000	0.000	0.000
24	B	29	LYS	1	0.852	0.945	11.435	16.003	16.003	0.000	0.000	0.000	0.000
25	B	30	LYS	1	0.825	0.898	11.295	17.279	17.279	0.000	0.000	0.000	0.000
26	B	31	GLY	0	-0.031	-0.006	9.286	-0.164	-0.164	0.000	0.000	0.000	0.000
27	B	32	ALA	0	-0.041	-0.014	5.694	-3.572	-3.572	0.000	0.000	0.000	0.000
28	B	33	THR	0	0.013	-0.010	5.115	-1.146	-1.146	0.000	0.000	0.000	0.000
29	B	34	PRO	0	0.021	0.026	6.587	-1.963	-1.963	0.000	0.000	0.000	0.000
30	B	35	PHE	0	0.001	-0.002	8.173	-0.218	-0.218	0.000	0.000	0.000	0.000
31	B	36	ARG	1	0.853	0.917	10.058	16.803	16.803	0.000	0.000	0.000	0.000
32	B	37	LEU	0	-0.011	-0.010	13.621	-0.003	-0.003	0.000	0.000	0.000	0.000
33	B	38	ASP	-1	-0.790	-0.895	15.124	-15.054	-15.054	0.000	0.000	0.000	0.000
34	B	39	THR	0	-0.024	-0.033	17.904	0.458	0.458	0.000	0.000	0.000	0.000
35	B	40	ASP	-1	-0.781	-0.885	20.108	-12.688	-12.688	0.000	0.000	0.000	0.000
36	B	41	LYS	1	0.917	0.973	20.753	13.830	13.830	0.000	0.000	0.000	0.000
37	B	42	PHE	0	-0.045	0.030	19.885	-0.079	-0.079	0.000	0.000	0.000	0.000
38	B	43	PRO	0	-0.020	-0.042	22.228	0.476	0.476	0.000	0.000	0.000	0.000
39	B	44	LEU	0	-0.014	-0.030	23.702	0.017	0.017	0.000	0.000	0.000	0.000
40	B	45	GLU	-1	-0.973	-0.979	21.202	-13.391	-13.391	0.000	0.000	0.000	0.000
41	B	46	VAL	0	-0.062	-0.018	16.884	-0.765	-0.765	0.000	0.000	0.000	0.000
42	B	47	GLN	0	0.001	0.000	17.761	1.237	1.237	0.000	0.000	0.000	0.000
43	B	48	LEU	0	-0.006	-0.006	15.211	-1.246	-1.246	0.000	0.000	0.000	0.000
44	B	49	THR	0	-0.016	-0.004	16.441	1.163	1.163	0.000	0.000	0.000	0.000
45	B	50	ALA	0	0.027	0.024	16.057	-1.285	-1.285	0.000	0.000	0.000	0.000
46	B	51	GLN	0	-0.020	0.002	17.793	0.632	0.632	0.000	0.000	0.000	0.000
47	B	52	PHE	0	0.012	-0.016	18.693	-0.747	-0.747	0.000	0.000	0.000	0.000
48	B	53	ASN	0	0.003	0.010	20.592	0.756	0.756	0.000	0.000	0.000	0.000
49	B	54	GLY	0	0.071	0.026	21.380	0.687	0.687	0.000	0.000	0.000	0.000
50	B	55	LYS	1	0.901	0.969	20.571	12.137	12.137	0.000	0.000	0.000	0.000
51	B	56	LYS	1	0.953	0.954	15.560	17.850	17.850	0.000	0.000	0.000	0.000
52	B	57	SER	0	-0.039	-0.014	16.069	0.443	0.443	0.000	0.000	0.000	0.000
53	B	58	PHE	0	0.020	0.025	11.364	-0.345	-0.345	0.000	0.000	0.000	0.000
54	B	59	TYR	0	0.060	0.022	12.247	1.651	1.651	0.000	0.000	0.000	0.000
55	B	60	GLN	0	-0.025	-0.008	11.548	-1.732	-1.732	0.000	0.000	0.000	0.000
56	B	61	LEU	0	0.013	0.007	11.179	2.003	2.003	0.000	0.000	0.000	0.000
57	B	62	SER	0	-0.008	0.006	11.954	-1.623	-1.623	0.000	0.000	0.000	0.000
58	B	63	TYR	0	0.011	-0.022	14.010	1.741	1.741	0.000	0.000	0.000	0.000
59	B	64	ASN	0	0.050	0.031	14.689	-0.632	-0.632	0.000	0.000	0.000	0.000
60	B	65	HIS	0	-0.010	-0.014	16.013	-0.692	-0.692	0.000	0.000	0.000	0.000
61	B	66	GLN	0	-0.024	0.005	10.947	-2.470	-2.470	0.000	0.000	0.000	0.000
62	B	67	SER	0	-0.007	-0.030	10.190	2.297	2.297	0.000	0.000	0.000	0.000
63	B	68	ILE	0	-0.057	-0.012	5.778	-3.699	-3.699	0.000	0.000	0.000	0.000
64	B	69	ASP	-1	-0.845	-0.936	6.404	-34.018	-34.018	0.000	0.000	0.000	0.000
65	B	70	SER	0	0.018	0.006	6.728	-2.895	-2.895	0.000	0.000	0.000	0.000
66	B	71	GLU	-1	-0.978	-0.986	6.663	-27.277	-27.277	0.000	0.000	0.000	0.000
67	B	72	GLN	0	-0.064	-0.027	2.323	-0.868	1.731	0.991	-1.055	-2.534	-0.009
68	B	73	VAL	0	-0.007	-0.005	2.366	-11.553	-8.862	2.332	-2.616	-2.407	-0.037
69	B	74	GLN	0	-0.020	-0.009	2.538	0.654	2.364	1.300	-1.041	-1.968	0.004
70	B	75	SER	0	-0.023	-0.034	4.112	2.147	2.239	0.001	-0.023	-0.070	0.000
71	B	76	VAL	0	0.013	0.012	7.459	-1.787	-1.787	0.000	0.000	0.000	0.000
72	B	77	TRP	0	0.034	0.018	10.371	1.016	1.016	0.000	0.000	0.000	0.000
73	B	78	THR	0	-0.006	-0.018	13.510	-0.196	-0.196	0.000	0.000	0.000	0.000
74	B	79	ARG	1	0.793	0.920	16.728	13.456	13.456	0.000	0.000	0.000	0.000
75	B	80	ARG	1	0.815	0.887	18.872	12.626	12.626	0.000	0.000	0.000	0.000
76	B	81	ILE	0	0.000	0.018	17.777	-0.287	-0.287	0.000	0.000	0.000	0.000
77	B	98	CYS	0	0.052	0.019	28.683	0.076	0.076	0.000	0.000	0.000	0.000
78	B	99	VAL	0	0.076	0.042	28.664	-0.397	-0.397	0.000	0.000	0.000	0.000
79	B	100	ARG	1	0.955	0.975	28.018	9.201	9.201	0.000	0.000	0.000	0.000
80	B	101	GLU	-1	-0.869	-0.946	27.421	-10.684	-10.684	0.000	0.000	0.000	0.000
81	B	102	SER	0	0.000	0.000	24.472	-0.551	-0.551	0.000	0.000	0.000	0.000
82	B	103	GLN	0	0.032	0.003	23.140	-0.766	-0.766	0.000	0.000	0.000	0.000
83	B	104	THR	0	-0.058	-0.018	23.186	-0.325	-0.325	0.000	0.000	0.000	0.000
84	B	105	THR	0	0.013	-0.005	19.796	-0.372	-0.372	0.000	0.000	0.000	0.000
85	B	106	LEU	0	-0.016	0.001	18.234	-0.797	-0.797	0.000	0.000	0.000	0.000
86	B	107	ALA	0	-0.014	-0.011	18.257	-0.640	-0.640	0.000	0.000	0.000	0.000
87	B	108	GLY	0	-0.001	0.005	18.929	-0.178	-0.178	0.000	0.000	0.000	0.000
88	B	109	PHE	0	0.031	0.008	11.378	-0.741	-0.741	0.000	0.000	0.000	0.000
89	B	110	TRP	0	0.054	0.021	14.165	-1.207	-1.207	0.000	0.000	0.000	0.000
90	B	111	ASP	-1	-0.883	-0.936	14.184	-15.825	-15.825	0.000	0.000	0.000	0.000
91	B	112	SER	0	-0.100	-0.061	12.943	-0.800	-0.800	0.000	0.000	0.000	0.000
92	B	113	LEU	0	0.015	0.004	8.735	-1.604	-1.604	0.000	0.000	0.000	0.000
93	B	114	ARG	1	0.872	0.946	10.911	16.996	16.996	0.000	0.000	0.000	0.000
94	B	115	SER	0	-0.030	-0.016	8.775	0.884	0.884	0.000	0.000	0.000	0.000
95	B	116	ALA	0	-0.026	0.018	7.291	-0.771	-0.771	0.000	0.000	0.000	0.000
96	B	117	ARG	1	0.870	0.946	7.465	22.581	22.581	0.000	0.000	0.000	0.000
97	B	118	TRP	0	-0.035	-0.033	10.187	-0.422	-0.422	0.000	0.000	0.000	0.000
98	B	119	LEU	0	-0.038	0.008	12.820	0.646	0.646	0.000	0.000	0.000	0.000
99	B	120	ASP	-1	-0.685	-0.873	15.083	-13.378	-13.378	0.000	0.000	0.000	0.000
100	B	121	ASN	0	0.034	0.021	16.781	0.166	0.166	0.000	0.000	0.000	0.000
101	B	122	LEU	0	0.068	0.024	17.513	0.594	0.594	0.000	0.000	0.000	0.000
102	B	123	ALA	0	-0.011	0.006	19.766	0.547	0.547	0.000	0.000	0.000	0.000
103	B	124	GLN	0	-0.054	-0.043	21.097	0.205	0.205	0.000	0.000	0.000	0.000
104	B	125	ILE	0	0.023	0.022	19.461	0.461	0.461	0.000	0.000	0.000	0.000
105	B	126	GLU	-1	-0.903	-0.960	23.263	-10.405	-10.405	0.000	0.000	0.000	0.000
106	B	127	LYS	1	0.872	0.944	25.839	10.380	10.380	0.000	0.000	0.000	0.000
107	B	128	ALA	0	0.018	0.004	26.246	0.380	0.380	0.000	0.000	0.000	0.000
108	B	129	LYS	1	0.922	0.972	25.216	11.016	11.016	0.000	0.000	0.000	0.000
109	B	130	ASN	0	-0.009	0.012	29.373	0.407	0.407	0.000	0.000	0.000	0.000
110	B	131	LYS	1	0.992	0.989	32.640	7.917	7.917	0.000	0.000	0.000	0.000
111	B	132	LEU	0	0.017	0.014	35.032	0.140	0.140	0.000	0.000	0.000	0.000
112	B	133	LEU	0	-0.045	-0.021	31.198	0.129	0.129	0.000	0.000	0.000	0.000
113	B	134	GLN	0	0.009	0.008	30.862	0.218	0.218	0.000	0.000	0.000	0.000
114	B	135	LEU	0	0.026	0.018	33.976	0.048	0.048	0.000	0.000	0.000	0.000
115	B	136	ARG	1	0.882	0.944	33.629	7.989	7.989	0.000	0.000	0.000	0.000
116	B	137	LEU	0	-0.057	-0.033	30.982	0.071	0.071	0.000	0.000	0.000	0.000
117	B	138	ALA	0	0.065	0.017	35.273	0.057	0.057	0.000	0.000	0.000	0.000
118	B	139	SER	0	0.003	0.007	36.123	0.095	0.095	0.000	0.000	0.000	0.000
119	B	140	GLU	-1	-0.927	-0.958	35.752	-7.634	-7.634	0.000	0.000	0.000	0.000
120	B	141	VAL	0	-0.078	-0.040	33.791	-0.013	-0.013	0.000	0.000	0.000	0.000
121	B	142	GLY	0	-0.005	-0.005	36.992	-0.022	-0.022	0.000	0.000	0.000	0.000
122	B	143	LEU	0	-0.054	-0.015	34.279	0.051	0.051	0.000	0.000	0.000	0.000
123	B	144	ILE	0	0.014	0.019	38.963	0.062	0.062	0.000	0.000	0.000	0.000
124	B	145	ILE	0	-0.029	-0.018	38.453	-0.192	-0.192	0.000	0.000	0.000	0.000
125	B	146	PRO	0	0.013	0.018	41.257	0.169	0.169	0.000	0.000	0.000	0.000
126	B	147	PRO	0	0.035	0.022	44.210	-0.072	-0.072	0.000	0.000	0.000	0.000
127	B	148	THR	0	-0.014	-0.006	42.182	-0.062	-0.062	0.000	0.000	0.000	0.000
128	B	149	LEU	0	0.003	0.019	45.322	0.035	0.035	0.000	0.000	0.000	0.000
129	B	150	VAL	0	0.001	0.003	41.726	-0.067	-0.067	0.000	0.000	0.000	0.000
130	B	151	THR	0	-0.003	-0.013	45.057	0.076	0.076	0.000	0.000	0.000	0.000
131	B	152	ASN	0	0.044	0.011	47.337	-0.050	-0.050	0.000	0.000	0.000	0.000
132	B	153	ASN	0	-0.012	0.019	49.135	0.126	0.126	0.000	0.000	0.000	0.000
133	B	154	PRO	0	0.014	-0.021	52.552	-0.015	-0.015	0.000	0.000	0.000	0.000
134	B	155	ASP	-1	-0.875	-0.930	54.575	-5.098	-5.098	0.000	0.000	0.000	0.000
135	B	156	ALA	0	-0.047	-0.034	52.646	0.035	0.035	0.000	0.000	0.000	0.000
136	B	157	ALA	0	0.005	0.005	51.989	-0.036	-0.036	0.000	0.000	0.000	0.000
137	B	158	ARG	1	0.889	0.952	53.246	5.263	5.263	0.000	0.000	0.000	0.000
138	B	159	GLU	-1	-0.951	-0.990	55.118	-5.331	-5.331	0.000	0.000	0.000	0.000
139	B	160	PHE	0	0.050	0.024	48.613	-0.001	-0.001	0.000	0.000	0.000	0.000
140	B	161	PHE	0	-0.045	-0.015	53.533	-0.014	-0.014	0.000	0.000	0.000	0.000
141	B	162	SER	0	-0.074	-0.023	55.339	0.074	0.074	0.000	0.000	0.000	0.000
142	B	163	GLN	0	-0.014	0.005	54.323	-0.065	-0.065	0.000	0.000	0.000	0.000
143	B	208	MET	0	-0.043	-0.032	44.821	-0.035	-0.035	0.000	0.000	0.000	0.000
144	B	209	VAL	0	-0.007	-0.005	40.854	0.027	0.027	0.000	0.000	0.000	0.000
145	B	210	PHE	0	-0.006	-0.008	44.206	0.008	0.008	0.000	0.000	0.000	0.000
146	B	211	GLN	0	-0.020	-0.043	41.088	-0.060	-0.060	0.000	0.000	0.000	0.000
147	B	212	ALA	0	0.048	0.031	46.260	0.064	0.064	0.000	0.000	0.000	0.000
148	B	213	GLU	-1	-0.949	-0.970	47.135	-6.041	-6.041	0.000	0.000	0.000	0.000
149	B	214	ILE	0	-0.005	0.000	45.020	0.104	0.104	0.000	0.000	0.000	0.000
150	B	215	PRO	0	-0.055	-0.031	46.892	-0.084	-0.084	0.000	0.000	0.000	0.000
151	B	216	LYS	1	0.953	0.972	42.985	6.745	6.745	0.000	0.000	0.000	0.000
152	B	217	GLN	0	-0.019	-0.009	45.665	0.150	0.150	0.000	0.000	0.000	0.000
153	B	218	LEU	0	-0.013	-0.014	41.014	-0.032	-0.032	0.000	0.000	0.000	0.000
154	B	219	GLU	-1	-0.932	-0.958	39.315	-7.162	-7.162	0.000	0.000	0.000	0.000
155	B	220	LEU	0	-0.031	-0.027	35.711	-0.084	-0.084	0.000	0.000	0.000	0.000
156	B	221	ARG	1	0.902	0.962	29.929	9.056	9.056	0.000	0.000	0.000	0.000
157	B	222	VAL	0	-0.028	-0.014	29.773	-0.088	-0.088	0.000	0.000	0.000	0.000
158	B	223	VAL	0	0.003	-0.007	24.440	-0.125	-0.125	0.000	0.000	0.000	0.000
159	B	224	VAL	0	0.001	0.007	24.327	0.056	0.056	0.000	0.000	0.000	0.000
160	B	225	VAL	0	0.009	-0.016	18.977	-0.313	-0.313	0.000	0.000	0.000	0.000
161	B	226	ASN	0	-0.022	-0.010	17.249	0.236	0.236	0.000	0.000	0.000	0.000
162	B	227	GLY	0	0.013	0.012	20.182	-0.084	-0.084	0.000	0.000	0.000	0.000
163	B	228	GLN	0	-0.045	-0.006	21.925	0.703	0.703	0.000	0.000	0.000	0.000
164	B	229	THR	0	0.023	0.002	24.442	-0.029	-0.029	0.000	0.000	0.000	0.000
165	B	230	PHE	0	-0.008	-0.010	22.971	0.018	0.018	0.000	0.000	0.000	0.000
166	B	231	VAL	0	0.008	0.006	28.322	0.009	0.009	0.000	0.000	0.000	0.000
167	B	232	GLY	0	0.035	0.030	31.862	-0.044	-0.044	0.000	0.000	0.000	0.000
168	B	233	ALA	0	-0.039	-0.023	33.890	0.056	0.056	0.000	0.000	0.000	0.000
169	B	234	LEU	0	0.022	0.008	37.564	-0.064	-0.064	0.000	0.000	0.000	0.000
170	B	235	GLU	-1	-0.915	-0.954	40.258	-6.463	-6.463	0.000	0.000	0.000	0.000
171	B	236	SER	0	-0.054	-0.015	44.001	0.020	0.020	0.000	0.000	0.000	0.000
172	B	255	ALA	0	0.017	0.007	37.300	0.000	0.000	0.000	0.000	0.000	0.000
173	B	256	TRP	0	-0.036	-0.031	33.382	0.117	0.117	0.000	0.000	0.000	0.000
174	B	257	GLN	0	0.027	0.015	36.440	0.057	0.057	0.000	0.000	0.000	0.000
175	B	258	HIS	0	0.054	0.018	32.556	0.082	0.082	0.000	0.000	0.000	0.000
176	B	259	HIS	0	0.020	0.036	35.454	0.254	0.254	0.000	0.000	0.000	0.000
177	B	260	THR	0	-0.010	-0.005	35.290	-0.258	-0.258	0.000	0.000	0.000	0.000
178	B	261	LEU	0	0.008	0.008	32.997	0.163	0.163	0.000	0.000	0.000	0.000
179	B	262	PRO	0	0.024	0.019	36.666	-0.043	-0.043	0.000	0.000	0.000	0.000
180	B	263	ASP	-1	-0.807	-0.929	34.786	-8.104	-8.104	0.000	0.000	0.000	0.000
181	B	264	SER	0	-0.044	-0.017	35.612	-0.139	-0.139	0.000	0.000	0.000	0.000
182	B	265	LEU	0	-0.002	0.012	35.206	-0.046	-0.046	0.000	0.000	0.000	0.000
183	B	266	LEU	0	0.018	0.015	30.998	-0.178	-0.178	0.000	0.000	0.000	0.000
184	B	267	GLN	0	-0.008	-0.011	31.416	-0.315	-0.315	0.000	0.000	0.000	0.000
185	B	268	GLN	0	-0.019	-0.028	32.309	-0.038	-0.038	0.000	0.000	0.000	0.000
186	B	269	LEU	0	0.031	0.025	29.923	-0.089	-0.089	0.000	0.000	0.000	0.000
187	B	270	GLN	0	0.014	0.014	26.440	-0.463	-0.463	0.000	0.000	0.000	0.000
188	B	271	ILE	0	0.010	0.012	27.960	-0.228	-0.228	0.000	0.000	0.000	0.000
189	B	272	PHE	0	0.009	0.025	29.871	-0.066	-0.066	0.000	0.000	0.000	0.000
190	B	273	MET	0	0.010	-0.007	23.422	-0.016	-0.016	0.000	0.000	0.000	0.000
191	B	274	ALA	0	-0.021	-0.003	25.345	-0.311	-0.311	0.000	0.000	0.000	0.000
192	B	275	ASN	0	-0.081	-0.056	26.120	-0.072	-0.072	0.000	0.000	0.000	0.000
193	B	276	LEU	0	-0.061	-0.029	26.273	0.057	0.057	0.000	0.000	0.000	0.000
194	B	277	GLY	0	-0.055	-0.023	23.243	-0.207	-0.207	0.000	0.000	0.000	0.000
195	B	278	LEU	0	-0.073	-0.028	21.073	-0.448	-0.448	0.000	0.000	0.000	0.000
196	B	279	ASN	0	0.002	-0.010	17.571	0.402	0.402	0.000	0.000	0.000	0.000
197	B	280	PHE	0	-0.024	-0.018	19.533	-0.046	-0.046	0.000	0.000	0.000	0.000
198	B	281	GLY	0	-0.005	0.003	21.306	0.119	0.119	0.000	0.000	0.000	0.000
199	B	282	ALA	0	-0.012	0.006	24.845	0.062	0.062	0.000	0.000	0.000	0.000
200	B	283	PHE	0	-0.021	-0.021	27.179	0.154	0.154	0.000	0.000	0.000	0.000
201	B	284	ASP	-1	-0.831	-0.904	30.951	-8.671	-8.671	0.000	0.000	0.000	0.000
202	B	285	PHE	0	-0.010	-0.026	33.382	0.084	0.084	0.000	0.000	0.000	0.000
203	B	286	ILE	0	-0.003	0.005	37.256	0.029	0.029	0.000	0.000	0.000	0.000
204	B	287	LEU	0	-0.008	0.024	40.885	-0.023	-0.023	0.000	0.000	0.000	0.000
205	B	288	THR	0	0.046	0.016	42.877	0.097	0.097	0.000	0.000	0.000	0.000
206	B	289	PRO	0	0.005	-0.012	46.469	-0.011	-0.011	0.000	0.000	0.000	0.000
207	B	290	GLY	0	-0.022	-0.001	49.391	0.063	0.063	0.000	0.000	0.000	0.000
208	B	291	GLY	0	-0.016	-0.001	45.793	0.023	0.023	0.000	0.000	0.000	0.000
209	B	292	GLU	-1	-0.924	-0.971	44.295	-6.413	-6.413	0.000	0.000	0.000	0.000
210	B	293	TYR	0	-0.022	-0.056	39.026	-0.018	-0.018	0.000	0.000	0.000	0.000
211	B	294	VAL	0	0.011	-0.003	41.087	0.010	0.010	0.000	0.000	0.000	0.000
212	B	295	PHE	0	-0.012	-0.001	32.773	-0.135	-0.135	0.000	0.000	0.000	0.000
213	B	296	LEU	0	-0.021	-0.012	36.647	0.170	0.170	0.000	0.000	0.000	0.000
214	B	297	GLU	-1	-0.927	-0.981	33.582	-8.307	-8.307	0.000	0.000	0.000	0.000
215	B	298	VAL	0	-0.026	0.002	27.905	-0.084	-0.084	0.000	0.000	0.000	0.000
216	B	299	ASN	0	0.004	-0.013	27.833	-0.258	-0.258	0.000	0.000	0.000	0.000
217	B	300	PRO	0	0.027	0.004	23.444	-0.202	-0.202	0.000	0.000	0.000	0.000
218	B	301	GLY	0	0.009	0.012	22.696	-0.522	-0.522	0.000	0.000	0.000	0.000
219	B	302	GLY	0	-0.023	-0.012	24.209	0.183	0.183	0.000	0.000	0.000	0.000
220	B	303	GLU	-1	-0.829	-0.933	25.207	-11.566	-11.566	0.000	0.000	0.000	0.000
221	B	304	TRP	0	0.056	0.012	20.132	0.300	0.300	0.000	0.000	0.000	0.000
222	B	305	GLY	0	0.006	0.002	25.484	0.024	0.024	0.000	0.000	0.000	0.000
223	B	306	MET	0	-0.008	-0.016	26.343	0.111	0.111	0.000	0.000	0.000	0.000
224	B	307	LEU	0	0.040	0.030	28.559	0.166	0.166	0.000	0.000	0.000	0.000
225	B	308	GLU	-1	-0.756	-0.813	22.869	-12.552	-12.552	0.000	0.000	0.000	0.000
226	B	309	ARG	1	0.703	0.824	27.111	9.428	9.428	0.000	0.000	0.000	0.000
227	B	310	ASP	-1	-0.812	-0.893	29.047	-8.947	-8.947	0.000	0.000	0.000	0.000
228	B	311	LEU	0	-0.055	-0.019	30.940	0.275	0.275	0.000	0.000	0.000	0.000
229	B	312	ASP	-1	-0.960	-0.965	28.565	-10.062	-10.062	0.000	0.000	0.000	0.000
230	B	313	LEU	0	-0.009	0.011	27.251	-0.077	-0.077	0.000	0.000	0.000	0.000
231	B	314	PRO	0	0.017	0.002	22.695	-0.297	-0.297	0.000	0.000	0.000	0.000
232	B	315	ILE	0	0.009	-0.006	21.576	-0.372	-0.372	0.000	0.000	0.000	0.000
233	B	316	SER	0	-0.063	-0.096	18.896	-0.583	-0.583	0.000	0.000	0.000	0.000
234	B	317	GLN	0	-0.005	-0.008	17.325	-1.114	-1.114	0.000	0.000	0.000	0.000
235	B	318	ALA	0	0.036	0.040	16.968	-0.508	-0.508	0.000	0.000	0.000	0.000
236	B	319	ILE	0	-0.011	-0.008	15.269	-0.479	-0.479	0.000	0.000	0.000	0.000
237	B	320	ALA	0	-0.021	-0.010	13.212	-0.821	-0.821	0.000	0.000	0.000	0.000
238	B	321	ASP	-1	-0.820	-0.907	12.187	-16.691	-16.691	0.000	0.000	0.000	0.000
239	B	322	PHE	0	-0.011	0.007	12.702	-0.705	-0.705	0.000	0.000	0.000	0.000
240	B	323	LEU	0	-0.007	-0.011	9.714	-0.715	-0.715	0.000	0.000	0.000	0.000
241	B	324	VAL	0	-0.032	-0.017	7.657	-1.493	-1.493	0.000	0.000	0.000	0.000
242	B	325	PHE	0	-0.039	-0.032	8.510	-0.788	-0.788	0.000	0.000	0.000	0.000
243	B	326	GLY	0	-0.073	-0.013	11.065	0.821	0.821	0.000	0.000	0.000	0.000

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