FMO DATABASE

FMODB ID: 895YY

Calculation Name: 3G6S-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3G6S

Chain ID: A

ChEMBL ID:

UniProt ID: A6KY15

Base Structure: X-ray

Registration Date: 2023-09-21

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	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	261
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3780296.599286
FMO2-HF: Nuclear repulsion	3675503.293502
FMO2-HF: Total energy	-104793.305784
FMO2-MP2: Total energy	-105099.103592

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:1:LYS)

Summations of interaction energy for fragment #1(A:1: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.
-190.836	-184.821	3.61	-3.835	-5.786	-0.032

Interaction energy analysis for fragmet #1(A:1:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.945 / q_NPA : 0.963

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	3	ASP	-1	-0.796	-0.884	3.845	-31.626	-29.971	-0.017	-0.647	-0.990	-0.001
4	A	4	VAL	0	-0.058	-0.035	5.900	0.349	0.349	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.839	0.912	9.392	18.891	18.891	0.000	0.000	0.000	0.000
6	A	6	TRP	0	0.033	-0.004	11.878	0.129	0.129	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.022	0.000	14.653	0.535	0.535	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.016	0.026	18.379	-0.142	-0.142	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.045	-0.039	21.478	0.189	0.189	0.000	0.000	0.000	0.000
10	A	10	ASN	0	0.025	0.020	24.846	0.020	0.020	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.018	0.002	28.125	0.108	0.108	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.891	0.956	30.393	8.188	8.188	0.000	0.000	0.000	0.000
13	A	13	TYR	0	0.009	-0.003	33.875	0.071	0.071	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.859	-0.937	35.767	-7.789	-7.789	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.042	0.011	38.262	0.240	0.240	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.006	0.003	41.514	0.021	0.021	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.022	-0.008	44.425	0.011	0.011	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.748	-0.839	39.525	-7.519	-7.519	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.035	-0.023	42.861	0.020	0.020	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.017	-0.008	42.913	-0.111	-0.111	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.016	0.019	38.834	-0.271	-0.271	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.085	-0.043	38.317	-0.271	-0.271	0.000	0.000	0.000	0.000
23	A	23	TRP	0	0.045	0.005	30.677	-0.125	-0.125	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.008	-0.018	36.360	-0.256	-0.256	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.069	-0.023	38.286	0.006	0.006	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.738	0.842	32.962	8.750	8.750	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.817	0.927	32.669	8.282	8.282	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.877	-0.944	31.475	-9.455	-9.455	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.865	0.933	30.668	8.218	8.218	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.024	0.015	27.366	-0.346	-0.346	0.000	0.000	0.000	0.000
31	A	31	CYS	0	-0.047	-0.025	26.652	-0.507	-0.507	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.078	-0.057	25.876	-0.343	-0.343	0.000	0.000	0.000	0.000
33	A	33	PHE	0	0.050	0.033	22.584	-0.424	-0.424	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.000	-0.008	21.314	-0.509	-0.509	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.878	0.940	20.985	11.141	11.141	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.851	-0.906	21.442	-12.101	-12.101	0.000	0.000	0.000	0.000
37	A	37	HIS	1	0.818	0.913	19.292	12.716	12.716	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.948	-0.973	16.703	-18.139	-18.139	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.025	0.001	15.993	-0.972	-0.972	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.764	-0.842	11.947	-23.017	-23.017	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.039	-0.040	13.452	0.125	0.125	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.017	-0.007	16.460	0.233	0.233	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.012	0.012	19.635	0.114	0.114	0.000	0.000	0.000	0.000
44	A	44	MET	0	-0.014	-0.006	21.776	0.334	0.334	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.004	-0.009	24.129	0.225	0.225	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.808	-0.904	28.449	-8.754	-8.754	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.014	0.006	28.526	0.094	0.094	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.057	0.029	31.938	0.008	0.008	0.000	0.000	0.000	0.000
49	A	49	HIS	0	0.088	0.050	34.184	-0.316	-0.316	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.054	-0.039	35.063	-0.183	-0.183	0.000	0.000	0.000	0.000
51	A	51	GLN	0	0.094	0.060	32.951	-0.022	-0.022	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.016	0.006	27.322	-0.347	-0.347	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.028	-0.034	30.684	-0.547	-0.547	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.785	-0.872	32.317	-9.016	-9.016	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.025	0.017	27.313	-0.150	-0.150	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.808	0.896	25.807	11.448	11.448	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.065	-0.022	28.302	-0.200	-0.200	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.039	0.020	29.724	0.006	0.006	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.056	-0.018	23.766	-0.230	-0.230	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.035	0.017	24.948	-0.396	-0.396	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.914	-0.954	20.389	-15.405	-15.405	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.068	-0.051	18.822	-0.720	-0.720	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.809	-0.891	21.409	-12.595	-12.595	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.004	0.017	22.246	-0.332	-0.332	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.028	-0.015	20.203	0.074	0.074	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.047	0.009	24.867	-0.032	-0.032	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.053	-0.008	27.968	0.110	0.110	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.003	0.009	31.723	-0.064	-0.064	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.844	0.897	33.634	8.700	8.700	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.859	-0.940	35.127	-7.934	-7.934	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.829	-0.944	38.445	-8.105	-8.105	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.011	-0.006	34.889	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.830	0.925	34.634	8.005	8.005	0.000	0.000	0.000	0.000
74	A	74	THR	0	0.026	0.013	34.708	-0.207	-0.207	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.062	-0.015	36.882	0.062	0.062	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.109	0.057	37.620	-0.117	-0.117	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.889	-0.937	33.364	-8.901	-8.901	0.000	0.000	0.000	0.000
78	A	78	TYR	0	-0.036	-0.033	29.876	-0.057	-0.057	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.024	0.007	27.308	0.095	0.095	0.000	0.000	0.000	0.000
80	A	80	PRO	0	-0.025	-0.003	25.870	-0.352	-0.352	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.014	0.005	19.055	-0.148	-0.148	0.000	0.000	0.000	0.000
82	A	82	PHE	0	-0.024	-0.024	21.356	0.158	0.158	0.000	0.000	0.000	0.000
83	A	83	TYR	0	0.016	0.005	16.373	-0.654	-0.654	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.858	0.911	15.237	18.190	18.190	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.852	0.922	15.837	12.602	12.602	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.844	-0.907	15.718	-19.971	-19.971	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.895	0.938	10.846	23.989	23.989	0.000	0.000	0.000	0.000
88	A	88	TYR	0	0.017	-0.011	9.703	-1.585	-1.585	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.882	-0.924	12.829	-19.983	-19.983	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.030	0.013	14.492	-0.882	-0.882	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.084	-0.038	12.981	0.413	0.413	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.885	-0.954	17.138	-13.181	-13.181	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.045	-0.017	19.769	-0.643	-0.643	0.000	0.000	0.000	0.000
94	A	94	ASN	0	0.015	0.021	22.437	0.626	0.626	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.041	-0.025	25.814	-0.218	-0.218	0.000	0.000	0.000	0.000
96	A	96	PHE	0	0.005	0.017	25.579	0.151	0.151	0.000	0.000	0.000	0.000
97	A	97	TRP	0	-0.022	-0.021	30.646	-0.138	-0.138	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.062	-0.024	28.848	-0.041	-0.041	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.019	-0.002	32.864	0.260	0.260	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.842	-0.935	35.260	-8.065	-8.065	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.014	-0.014	36.730	-0.255	-0.255	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.010	0.005	31.902	0.058	0.058	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.888	-0.941	32.462	-9.954	-9.954	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.087	-0.037	34.957	0.203	0.203	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.028	-0.015	36.738	0.014	0.014	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.029	0.013	37.277	0.232	0.232	0.000	0.000	0.000	0.000
107	A	107	MET	0	-0.110	-0.031	38.309	0.179	0.179	0.000	0.000	0.000	0.000
108	A	108	MET	0	-0.023	-0.009	37.894	-0.194	-0.194	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.029	0.012	37.995	0.066	0.066	0.000	0.000	0.000	0.000
110	A	110	TRP	0	0.006	-0.009	34.259	-0.115	-0.115	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.887	-0.916	39.746	-7.321	-7.321	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.048	-0.008	37.951	0.047	0.047	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.007	0.007	39.565	0.205	0.205	0.000	0.000	0.000	0.000
114	A	114	CYS	0	-0.087	-0.046	38.229	0.137	0.137	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.021	0.018	36.424	-0.142	-0.142	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.841	0.932	32.555	8.541	8.541	0.000	0.000	0.000	0.000
117	A	117	ILE	0	0.020	0.008	30.193	0.070	0.070	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.030	0.021	25.861	-0.139	-0.139	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.048	-0.014	24.527	0.274	0.274	0.000	0.000	0.000	0.000
120	A	120	TRP	0	-0.006	-0.011	20.651	-0.650	-0.650	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.026	-0.008	19.156	0.374	0.374	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.924	0.980	15.537	16.490	16.490	0.000	0.000	0.000	0.000
123	A	123	PHE	0	0.028	0.003	13.035	0.250	0.250	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.842	0.892	9.097	23.116	23.116	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.706	-0.833	5.942	-43.984	-43.984	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.794	0.919	7.351	17.207	17.207	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.029	-0.022	6.637	2.335	2.335	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.123	-0.097	2.116	-11.706	-11.475	3.459	-1.146	-2.544	-0.012
129	A	129	GLY	0	-0.040	-0.021	3.143	-8.454	-6.788	0.027	-0.903	-0.790	-0.010
130	A	130	LYS	1	0.872	0.957	4.948	40.461	40.461	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.005	-0.003	6.355	3.364	3.364	0.000	0.000	0.000	0.000
132	A	132	PHE	0	-0.044	-0.011	9.749	-0.612	-0.612	0.000	0.000	0.000	0.000
133	A	133	MET	0	-0.035	-0.010	12.358	0.666	0.666	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.010	0.017	15.177	-0.419	-0.419	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.009	-0.020	17.282	0.521	0.521	0.000	0.000	0.000	0.000
136	A	136	ASN	0	0.000	0.002	20.598	-0.169	-0.169	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.026	-0.033	22.821	0.407	0.407	0.000	0.000	0.000	0.000
138	A	138	HIS	0	0.025	0.007	26.197	-0.214	-0.214	0.000	0.000	0.000	0.000
139	A	139	PHE	0	0.016	0.004	27.764	0.169	0.169	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.742	-0.877	31.341	-7.890	-7.890	0.000	0.000	0.000	0.000
141	A	141	HIS	0	0.085	0.036	34.937	-0.210	-0.210	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.048	-0.012	36.514	0.122	0.122	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.019	-0.022	38.612	0.098	0.098	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.866	-0.910	36.749	-8.009	-8.009	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.807	-0.890	36.176	-8.310	-8.310	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.022	-0.017	35.971	-0.223	-0.223	0.000	0.000	0.000	0.000
147	A	147	ARG	1	0.823	0.910	32.466	7.952	7.952	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.828	0.907	31.458	7.829	7.829	0.000	0.000	0.000	0.000
149	A	149	GLN	0	-0.069	-0.057	31.654	-0.488	-0.488	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.025	-0.032	30.144	-0.273	-0.273	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.018	0.017	27.249	-0.434	-0.434	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.015	-0.009	26.792	-0.440	-0.440	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.077	-0.030	28.043	-0.278	-0.278	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.044	0.014	23.202	-0.372	-0.372	0.000	0.000	0.000	0.000
155	A	155	ILE	0	0.007	0.016	23.109	-0.558	-0.558	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.917	0.952	23.751	9.521	9.521	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.846	0.915	25.002	11.240	11.240	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.022	0.007	18.636	-0.547	-0.547	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.896	0.953	20.352	11.428	11.428	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.874	-0.902	22.171	-11.854	-11.854	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.032	-0.008	19.150	-0.326	-0.326	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.038	-0.032	15.179	-0.762	-0.762	0.000	0.000	0.000	0.000
163	A	163	GLY	0	-0.030	0.010	16.865	-1.013	-1.013	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.927	-0.965	15.722	-16.985	-16.985	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.839	0.926	12.507	18.731	18.731	0.000	0.000	0.000	0.000
166	A	166	PRO	0	-0.002	-0.008	9.207	0.739	0.739	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.020	0.013	12.069	-0.156	-0.156	0.000	0.000	0.000	0.000
168	A	168	VAL	0	-0.018	0.002	12.624	0.157	0.157	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.009	0.001	15.588	0.242	0.242	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.019	-0.008	18.199	-0.191	-0.191	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.055	0.004	20.804	0.149	0.149	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.799	-0.863	24.458	-9.643	-9.643	0.000	0.000	0.000	0.000
173	A	173	PHE	0	-0.022	-0.038	23.421	0.055	0.055	0.000	0.000	0.000	0.000
174	A	174	ASN	0	-0.061	-0.026	29.074	0.410	0.410	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.007	0.007	29.961	0.288	0.288	0.000	0.000	0.000	0.000
176	A	176	THR	0	0.097	0.053	30.083	-0.304	-0.304	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.846	-0.924	27.188	-9.707	-9.707	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.027	-0.010	28.995	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.045	-0.015	30.937	0.191	0.191	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.746	-0.888	31.916	-8.649	-8.649	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.011	0.018	30.517	-0.252	-0.252	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.012	-0.014	23.876	-0.356	-0.356	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.904	-0.949	26.813	-9.479	-9.479	0.000	0.000	0.000	0.000
184	A	184	THR	0	-0.022	-0.010	28.270	-0.236	-0.236	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.053	-0.036	23.832	-0.210	-0.210	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.042	-0.023	23.285	-0.632	-0.632	0.000	0.000	0.000	0.000
187	A	187	THR	0	-0.126	-0.074	24.177	-0.157	-0.157	0.000	0.000	0.000	0.000
188	A	188	ASN	0	0.008	0.020	24.814	0.112	0.112	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.956	-0.989	24.593	-11.352	-11.352	0.000	0.000	0.000	0.000
190	A	190	PHE	0	-0.058	-0.029	18.519	-0.444	-0.444	0.000	0.000	0.000	0.000
191	A	191	VAL	0	0.034	-0.005	18.693	0.034	0.034	0.000	0.000	0.000	0.000
192	A	192	MET	0	-0.006	-0.005	18.280	-0.920	-0.920	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.955	0.986	16.012	14.441	14.441	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.710	-0.827	18.163	-12.464	-12.464	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.000	-0.020	15.516	-0.051	-0.051	0.000	0.000	0.000	0.000
196	A	196	TYR	0	0.034	-0.003	16.898	-0.243	-0.243	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.781	0.872	19.657	10.841	10.841	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.091	-0.057	15.961	-0.124	-0.124	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.014	0.018	14.783	-0.603	-0.603	0.000	0.000	0.000	0.000
200	A	200	ALA	0	-0.026	0.002	13.987	0.664	0.664	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.918	0.953	15.738	14.446	14.446	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.041	0.023	17.296	-0.516	-0.516	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.055	-0.031	20.080	0.274	0.274	0.000	0.000	0.000	0.000
204	A	204	GLY	0	-0.003	0.002	22.277	-0.227	-0.227	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.018	-0.005	25.136	0.179	0.179	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.906	-0.965	25.868	-9.717	-9.717	0.000	0.000	0.000	0.000
207	A	207	TYR	0	-0.033	-0.033	27.509	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	208	THR	0	-0.048	-0.077	26.761	-0.292	-0.292	0.000	0.000	0.000	0.000
209	A	209	PHE	0	-0.015	-0.008	28.666	-0.032	-0.032	0.000	0.000	0.000	0.000
210	A	210	HIS	0	0.112	0.055	31.360	0.403	0.403	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.833	-0.889	35.078	-7.231	-7.231	0.000	0.000	0.000	0.000
212	A	212	PHE	0	-0.028	-0.039	35.888	0.170	0.170	0.000	0.000	0.000	0.000
213	A	213	ALA	0	-0.012	-0.013	36.318	0.179	0.179	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.742	0.862	37.664	7.472	7.472	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.036	-0.005	37.451	0.203	0.203	0.000	0.000	0.000	0.000
216	A	216	PRO	0	-0.006	0.006	38.099	-0.136	-0.136	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.075	0.028	34.727	-0.078	-0.078	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.947	-0.980	35.293	-7.465	-7.465	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.956	-0.973	37.092	-7.117	-7.117	0.000	0.000	0.000	0.000
220	A	220	CYS	0	-0.129	-0.037	33.454	-0.032	-0.032	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.887	-0.945	32.510	-8.316	-8.316	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.808	0.885	22.691	11.269	11.269	0.000	0.000	0.000	0.000
223	A	223	ILE	0	0.002	0.000	29.045	0.005	0.005	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.818	-0.876	24.881	-10.510	-10.510	0.000	0.000	0.000	0.000
225	A	225	PHE	0	-0.066	-0.027	22.400	-0.183	-0.183	0.000	0.000	0.000	0.000
226	A	226	ILE	0	0.001	0.000	16.050	-0.260	-0.260	0.000	0.000	0.000	0.000
227	A	227	PHE	0	0.001	0.000	18.388	-0.086	-0.086	0.000	0.000	0.000	0.000
228	A	228	VAL	0	0.012	-0.001	13.121	-0.610	-0.610	0.000	0.000	0.000	0.000
229	A	229	THR	0	0.023	-0.003	13.339	0.476	0.476	0.000	0.000	0.000	0.000
230	A	230	PRO	0	-0.025	-0.037	13.197	-0.654	-0.654	0.000	0.000	0.000	0.000
231	A	231	GLN	0	-0.009	0.013	10.045	0.602	0.602	0.000	0.000	0.000	0.000
232	A	232	VAL	0	-0.041	-0.010	8.306	-1.506	-1.506	0.000	0.000	0.000	0.000
233	A	233	LEU	0	0.039	0.033	6.533	1.823	1.823	0.000	0.000	0.000	0.000
234	A	234	VAL	0	-0.012	-0.017	8.777	-0.934	-0.934	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.810	0.899	5.727	30.841	30.841	0.000	0.000	0.000	0.000
236	A	236	SER	0	-0.016	-0.028	11.210	0.837	0.837	0.000	0.000	0.000	0.000
237	A	237	CYS	0	-0.034	-0.003	14.508	-0.491	-0.491	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.915	-0.954	17.310	-12.530	-12.530	0.000	0.000	0.000	0.000
239	A	239	ILE	0	0.002	0.017	20.254	-0.331	-0.331	0.000	0.000	0.000	0.000
240	A	240	PRO	0	-0.062	-0.014	22.824	0.343	0.343	0.000	0.000	0.000	0.000
241	A	241	ALA	0	0.018	0.010	25.633	0.116	0.116	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.791	-0.852	29.331	-9.021	-9.021	0.000	0.000	0.000	0.000
243	A	243	VAL	0	-0.030	-0.028	31.437	0.152	0.152	0.000	0.000	0.000	0.000
244	A	244	PRO	0	-0.003	-0.012	34.005	0.033	0.033	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.928	-0.953	37.531	-7.787	-7.787	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.075	-0.044	34.141	0.039	0.039	0.000	0.000	0.000	0.000
247	A	247	LEU	0	0.028	0.044	33.350	-0.337	-0.337	0.000	0.000	0.000	0.000
248	A	248	LEU	0	0.035	0.010	27.675	0.049	0.049	0.000	0.000	0.000	0.000
249	A	249	SER	0	-0.045	-0.036	30.603	0.099	0.099	0.000	0.000	0.000	0.000
250	A	250	ASP	-1	-0.800	-0.872	32.623	-8.686	-8.686	0.000	0.000	0.000	0.000
251	A	251	HIS	1	0.828	0.871	28.998	9.463	9.463	0.000	0.000	0.000	0.000
252	A	252	ASN	0	-0.021	-0.010	27.017	0.043	0.043	0.000	0.000	0.000	0.000
253	A	253	PRO	0	-0.037	-0.007	22.895	-0.182	-0.182	0.000	0.000	0.000	0.000
254	A	254	GLN	0	0.104	0.040	18.649	0.501	0.501	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.045	-0.038	17.346	-0.507	-0.507	0.000	0.000	0.000	0.000
256	A	256	ALA	0	0.026	-0.010	14.258	0.357	0.357	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.845	-0.876	10.736	-19.790	-19.790	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.040	-0.028	8.989	0.251	0.251	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.834	-0.916	2.924	-40.925	-38.997	0.111	-0.994	-1.044	-0.009
260	A	260	LEU	0	-0.039	-0.013	4.692	1.993	2.101	-0.001	-0.012	-0.094	0.000
261	A	261	GLU	-1	-0.947	-0.976	3.760	-27.609	-27.182	0.031	-0.133	-0.324	0.000

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