FMO DATABASE

FMODB ID: G5631

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3778138.657605
FMO2-HF: Nuclear repulsion	3673347.037901
FMO2-HF: Total energy	-104791.619704
FMO2-MP2: Total energy	-105097.517996

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.
-181.116	-175.431	0.982	-2.351	-4.315	-0.016

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 : 0.977 / q_NPA : 0.978

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	-0.837	-0.909	3.845	-33.577	-31.811	-0.019	-0.703	-1.044	-0.001
4	A	4	VAL	0	-0.060	-0.035	5.909	0.276	0.276	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.862	0.925	9.401	18.809	18.809	0.000	0.000	0.000	0.000
6	A	6	TRP	0	0.041	-0.005	11.640	0.096	0.096	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.015	-0.003	14.660	0.499	0.499	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.014	0.028	18.386	-0.088	-0.088	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.033	-0.037	21.484	0.167	0.167	0.000	0.000	0.000	0.000
10	A	10	ASN	0	0.049	0.045	24.853	0.021	0.021	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.022	-0.014	28.087	0.109	0.109	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.893	0.980	30.401	8.140	8.140	0.000	0.000	0.000	0.000
13	A	13	TYR	0	0.000	-0.005	33.882	0.094	0.094	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.938	-0.983	35.775	-7.686	-7.686	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.104	0.044	38.270	0.262	0.262	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.000	0.000	41.522	0.015	0.015	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.029	-0.021	44.433	0.029	0.029	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.808	-0.898	39.630	-7.484	-7.484	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.061	-0.034	42.868	0.038	0.038	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.024	-0.015	42.841	-0.114	-0.114	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.019	0.029	38.827	-0.222	-0.222	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.055	-0.010	38.324	-0.266	-0.266	0.000	0.000	0.000	0.000
23	A	23	TRP	0	0.033	-0.009	30.723	-0.105	-0.105	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.028	-0.019	36.368	-0.261	-0.261	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.086	-0.032	38.294	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.778	0.872	33.186	8.625	8.625	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.919	0.987	32.677	8.256	8.256	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.870	-0.942	31.484	-9.434	-9.434	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.872	0.944	30.677	8.211	8.211	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.024	0.017	27.394	-0.338	-0.338	0.000	0.000	0.000	0.000
31	A	31	CYS	0	-0.039	-0.015	26.661	-0.490	-0.490	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.068	-0.043	25.885	-0.282	-0.282	0.000	0.000	0.000	0.000
33	A	33	PHE	0	0.039	0.028	22.474	-0.417	-0.417	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.020	-0.005	21.307	-0.494	-0.494	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.888	0.946	20.994	11.351	11.351	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.843	-0.900	21.444	-12.100	-12.100	0.000	0.000	0.000	0.000
37	A	37	HIS	1	0.818	0.914	19.272	12.519	12.519	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.955	-0.973	16.581	-18.066	-18.066	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.007	0.015	16.002	-0.960	-0.960	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.776	-0.838	12.017	-22.609	-22.609	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.027	-0.033	13.366	0.126	0.126	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.019	-0.009	16.469	0.210	0.210	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.016	0.009	19.644	0.106	0.106	0.000	0.000	0.000	0.000
44	A	44	MET	0	-0.016	-0.007	21.784	0.297	0.297	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.004	0.005	24.167	0.241	0.241	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.800	-0.908	28.456	-8.680	-8.680	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.012	0.007	28.648	0.083	0.083	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.069	0.038	31.947	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	49	HIS	0	0.077	0.032	34.193	-0.276	-0.276	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.041	-0.027	35.072	-0.081	-0.081	0.000	0.000	0.000	0.000
51	A	51	GLN	0	0.099	0.058	32.978	0.005	0.005	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.019	0.008	27.473	-0.341	-0.341	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.021	-0.029	30.714	-0.568	-0.568	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.841	-0.909	32.460	-9.018	-9.018	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.002	0.009	27.445	-0.156	-0.156	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.896	0.955	25.959	11.114	11.114	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.068	-0.022	28.401	-0.204	-0.204	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.028	0.007	29.691	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.055	-0.030	23.837	-0.245	-0.245	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.011	0.010	24.980	-0.379	-0.379	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.963	-0.991	20.015	-15.381	-15.381	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.110	-0.093	18.740	-0.799	-0.799	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.905	-0.979	21.411	-12.863	-12.863	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.010	0.012	22.490	-0.290	-0.290	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.016	-0.009	20.770	0.062	0.062	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.040	0.007	25.206	-0.028	-0.028	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.054	-0.009	28.179	0.108	0.108	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.009	0.010	31.915	-0.066	-0.066	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.868	0.912	33.601	8.686	8.686	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.867	-0.933	35.135	-7.806	-7.806	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.837	-0.948	38.497	-7.969	-7.969	0.000	0.000	0.000	0.000
72	A	72	GLY	0	-0.001	-0.012	35.059	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.872	0.946	35.027	7.852	7.852	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.034	-0.015	35.059	-0.184	-0.184	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.001	0.021	37.164	0.033	0.033	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.102	0.050	37.597	-0.117	-0.117	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.961	-0.997	33.693	-8.754	-8.754	0.000	0.000	0.000	0.000
78	A	78	TYR	0	-0.016	-0.002	29.867	-0.092	-0.092	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.003	-0.008	27.233	0.101	0.101	0.000	0.000	0.000	0.000
80	A	80	PRO	0	-0.023	-0.017	25.879	-0.336	-0.336	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.010	0.004	19.174	-0.135	-0.135	0.000	0.000	0.000	0.000
82	A	82	PHE	0	-0.018	-0.020	21.355	0.145	0.145	0.000	0.000	0.000	0.000
83	A	83	TYR	0	0.025	0.007	16.807	-0.692	-0.692	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.970	1.001	15.262	19.040	19.040	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.917	0.972	15.951	12.568	12.568	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.928	-0.975	15.535	-19.728	-19.728	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.898	0.950	10.614	24.062	24.062	0.000	0.000	0.000	0.000
88	A	88	TYR	0	0.006	-0.015	10.040	-1.765	-1.765	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.974	-0.991	13.045	-18.974	-18.974	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.018	0.008	14.873	-0.823	-0.823	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.088	-0.040	13.455	0.312	0.312	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.852	-0.935	17.561	-12.835	-12.835	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.059	-0.027	20.295	-0.638	-0.638	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.005	0.006	22.965	0.567	0.567	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.021	0.003	25.911	-0.182	-0.182	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.008	0.006	25.713	0.145	0.145	0.000	0.000	0.000	0.000
97	A	97	TRP	0	-0.012	-0.018	30.653	-0.135	-0.135	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.062	-0.026	28.918	-0.051	-0.051	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.018	-0.003	32.869	0.246	0.246	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.822	-0.923	35.264	-8.025	-8.025	0.000	0.000	0.000	0.000
101	A	101	ASN	0	0.004	-0.008	36.748	-0.285	-0.285	0.000	0.000	0.000	0.000
102	A	102	PRO	0	-0.007	-0.001	31.822	0.039	0.039	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.869	-0.935	32.959	-9.760	-9.760	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.102	-0.049	35.148	0.206	0.206	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.022	-0.013	36.813	0.009	0.009	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.035	0.014	37.286	0.224	0.224	0.000	0.000	0.000	0.000
107	A	107	MET	0	-0.115	-0.032	38.232	0.162	0.162	0.000	0.000	0.000	0.000
108	A	108	MET	0	-0.031	-0.010	37.889	-0.194	-0.194	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.025	0.014	37.996	0.082	0.082	0.000	0.000	0.000	0.000
110	A	110	TRP	0	-0.013	-0.017	34.625	-0.123	-0.123	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.912	-0.924	39.613	-7.232	-7.232	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.030	-0.023	38.045	0.055	0.055	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.004	0.011	39.602	0.196	0.196	0.000	0.000	0.000	0.000
114	A	114	CYS	0	-0.085	-0.056	38.033	0.101	0.101	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.044	0.030	36.319	-0.147	-0.147	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.899	0.967	32.598	8.470	8.470	0.000	0.000	0.000	0.000
117	A	117	ILE	0	0.026	0.010	30.002	0.053	0.053	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.028	0.017	25.845	-0.129	-0.129	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.031	-0.006	24.088	0.206	0.206	0.000	0.000	0.000	0.000
120	A	120	TRP	0	-0.019	-0.009	20.867	-0.589	-0.589	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.031	-0.012	19.384	0.349	0.349	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.915	0.978	15.736	16.984	16.984	0.000	0.000	0.000	0.000
123	A	123	PHE	0	0.029	0.009	13.387	0.170	0.170	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.938	0.950	9.313	24.233	24.233	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.745	-0.874	6.560	-40.105	-40.105	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.826	0.949	7.569	17.445	17.445	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.031	-0.024	6.150	2.295	2.295	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.092	-0.053	2.425	-10.474	-8.820	0.924	-0.754	-1.824	-0.008
129	A	129	GLY	0	-0.039	-0.022	3.440	-5.509	-4.546	0.004	-0.493	-0.474	-0.005
130	A	130	LYS	1	0.915	0.979	5.354	37.470	37.470	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.020	-0.009	6.998	3.013	3.013	0.000	0.000	0.000	0.000
132	A	132	PHE	0	-0.045	-0.015	9.784	-0.518	-0.518	0.000	0.000	0.000	0.000
133	A	133	MET	0	-0.037	-0.011	12.318	0.588	0.588	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.017	0.017	15.173	-0.407	-0.407	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.017	-0.015	17.289	0.510	0.510	0.000	0.000	0.000	0.000
136	A	136	ASN	0	0.008	0.009	20.605	-0.218	-0.218	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.036	-0.036	22.827	0.415	0.415	0.000	0.000	0.000	0.000
138	A	138	HIS	0	0.025	0.007	26.203	-0.198	-0.198	0.000	0.000	0.000	0.000
139	A	139	PHE	0	0.023	0.010	27.754	0.186	0.186	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.797	-0.877	31.345	-7.763	-7.763	0.000	0.000	0.000	0.000
141	A	141	HIS	0	0.055	0.027	34.940	-0.224	-0.224	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.064	-0.030	36.518	0.119	0.119	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.028	-0.030	38.659	0.091	0.091	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.951	-0.976	36.752	-7.719	-7.719	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.852	-0.909	36.178	-8.174	-8.174	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.011	-0.019	35.974	-0.226	-0.226	0.000	0.000	0.000	0.000
147	A	147	ARG	1	0.911	0.969	32.275	7.946	7.946	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.962	0.992	31.461	7.824	7.824	0.000	0.000	0.000	0.000
149	A	149	GLN	0	-0.083	-0.057	31.656	-0.460	-0.460	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.011	-0.013	30.089	-0.287	-0.287	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.036	0.021	27.264	-0.417	-0.417	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.017	-0.006	26.794	-0.423	-0.423	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.077	-0.026	28.045	-0.283	-0.283	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.038	0.011	23.071	-0.361	-0.361	0.000	0.000	0.000	0.000
155	A	155	ILE	0	0.011	0.020	23.207	-0.525	-0.525	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.902	0.937	23.753	9.402	9.402	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.938	0.984	24.788	10.928	10.928	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.036	0.016	18.694	-0.490	-0.490	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.906	0.950	20.333	11.173	11.173	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.970	-0.965	22.159	-11.655	-11.655	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.014	0.003	19.289	-0.332	-0.332	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.057	-0.047	14.829	-0.748	-0.748	0.000	0.000	0.000	0.000
163	A	163	GLY	0	-0.019	0.005	16.850	-0.932	-0.932	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.935	-0.976	16.139	-16.410	-16.410	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.818	0.926	12.593	18.386	18.386	0.000	0.000	0.000	0.000
166	A	166	PRO	0	-0.009	-0.010	9.144	0.711	0.711	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.034	0.012	12.072	-0.161	-0.161	0.000	0.000	0.000	0.000
168	A	168	VAL	0	-0.016	0.005	12.635	0.132	0.132	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.006	0.003	15.592	0.232	0.232	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.021	-0.015	18.185	-0.182	-0.182	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.042	-0.009	20.810	0.146	0.146	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.803	-0.874	24.463	-9.586	-9.586	0.000	0.000	0.000	0.000
173	A	173	PHE	0	-0.035	-0.049	23.510	0.047	0.047	0.000	0.000	0.000	0.000
174	A	174	ASN	0	-0.051	-0.023	29.078	0.338	0.338	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.000	-0.002	30.071	0.283	0.283	0.000	0.000	0.000	0.000
176	A	176	THR	0	0.096	0.047	30.093	-0.285	-0.285	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.915	-0.978	27.344	-9.433	-9.433	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.030	-0.011	28.995	0.007	0.007	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.057	-0.018	30.940	0.195	0.195	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.772	-0.919	31.916	-8.619	-8.619	0.000	0.000	0.000	0.000
181	A	181	ALA	0	-0.004	0.007	30.440	-0.245	-0.245	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.019	-0.016	23.906	-0.373	-0.373	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.900	-0.955	26.813	-9.283	-9.283	0.000	0.000	0.000	0.000
184	A	184	THR	0	-0.048	-0.001	28.269	-0.267	-0.267	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.057	-0.039	23.799	-0.201	-0.201	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.045	-0.009	23.375	-0.617	-0.617	0.000	0.000	0.000	0.000
187	A	187	THR	0	-0.118	-0.077	24.175	-0.170	-0.170	0.000	0.000	0.000	0.000
188	A	188	ASN	0	0.025	0.030	25.014	0.019	0.019	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.974	-0.992	24.591	-10.651	-10.651	0.000	0.000	0.000	0.000
190	A	190	PHE	0	-0.080	-0.042	18.571	-0.434	-0.434	0.000	0.000	0.000	0.000
191	A	191	VAL	0	0.042	0.000	18.652	0.013	0.013	0.000	0.000	0.000	0.000
192	A	192	MET	0	-0.016	-0.012	18.298	-0.894	-0.894	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.957	0.983	15.959	14.259	14.259	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.731	-0.851	18.164	-12.300	-12.300	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.009	-0.020	15.523	-0.058	-0.058	0.000	0.000	0.000	0.000
196	A	196	TYR	0	0.043	-0.005	16.898	-0.203	-0.203	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.880	0.947	19.657	10.733	10.733	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.091	-0.050	15.947	-0.131	-0.131	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.008	0.014	14.782	-0.593	-0.593	0.000	0.000	0.000	0.000
200	A	200	ALA	0	-0.032	0.002	13.933	0.645	0.645	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.919	0.954	15.734	14.329	14.329	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.052	0.029	17.295	-0.495	-0.495	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.080	-0.045	20.079	0.369	0.369	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.032	0.015	22.278	-0.229	-0.229	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.021	-0.006	25.138	0.182	0.182	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.918	-0.968	25.870	-9.598	-9.598	0.000	0.000	0.000	0.000
207	A	207	TYR	0	-0.010	-0.006	27.511	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	208	THR	0	-0.122	-0.089	26.741	-0.283	-0.283	0.000	0.000	0.000	0.000
209	A	209	PHE	0	0.012	0.004	28.670	-0.031	-0.031	0.000	0.000	0.000	0.000
210	A	210	HIS	0	0.113	0.060	31.564	0.377	0.377	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.879	-0.938	35.082	-7.208	-7.208	0.000	0.000	0.000	0.000
212	A	212	PHE	0	-0.036	-0.049	35.903	0.181	0.181	0.000	0.000	0.000	0.000
213	A	213	ALA	0	-0.014	-0.012	36.325	0.166	0.166	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.800	0.907	37.668	7.381	7.381	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.029	0.001	37.445	0.199	0.199	0.000	0.000	0.000	0.000
216	A	216	PRO	0	-0.012	0.009	38.102	-0.143	-0.143	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.068	0.017	34.702	-0.077	-0.077	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.940	-0.976	35.295	-7.402	-7.402	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.957	-0.974	37.093	-7.080	-7.080	0.000	0.000	0.000	0.000
220	A	220	CYS	0	-0.116	-0.030	33.398	-0.041	-0.041	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.902	-0.950	32.506	-8.181	-8.181	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.863	0.913	22.767	11.055	11.055	0.000	0.000	0.000	0.000
223	A	223	ILE	0	0.039	0.006	29.048	0.002	0.002	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.829	-0.887	24.989	-10.297	-10.297	0.000	0.000	0.000	0.000
225	A	225	PHE	0	-0.063	-0.028	22.370	-0.188	-0.188	0.000	0.000	0.000	0.000
226	A	226	ILE	0	0.006	0.004	15.988	-0.246	-0.246	0.000	0.000	0.000	0.000
227	A	227	PHE	0	-0.007	-0.005	18.405	-0.091	-0.091	0.000	0.000	0.000	0.000
228	A	228	VAL	0	0.013	0.004	13.140	-0.569	-0.569	0.000	0.000	0.000	0.000
229	A	229	THR	0	0.045	0.023	13.575	0.384	0.384	0.000	0.000	0.000	0.000
230	A	230	PRO	0	-0.032	-0.038	13.196	-0.638	-0.638	0.000	0.000	0.000	0.000
231	A	231	GLN	0	0.001	0.005	9.946	0.413	0.413	0.000	0.000	0.000	0.000
232	A	232	VAL	0	-0.034	-0.002	8.301	-1.408	-1.408	0.000	0.000	0.000	0.000
233	A	233	LEU	0	0.050	0.038	6.780	1.855	1.855	0.000	0.000	0.000	0.000
234	A	234	VAL	0	-0.011	-0.019	8.777	-0.891	-0.891	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.892	0.959	6.674	27.677	27.677	0.000	0.000	0.000	0.000
236	A	236	SER	0	-0.024	-0.032	11.209	0.772	0.772	0.000	0.000	0.000	0.000
237	A	237	CYS	0	-0.029	0.005	14.509	-0.464	-0.464	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.964	-0.979	17.311	-12.360	-12.360	0.000	0.000	0.000	0.000
239	A	239	ILE	0	-0.016	0.021	20.257	-0.326	-0.326	0.000	0.000	0.000	0.000
240	A	240	PRO	0	-0.065	-0.011	22.863	0.355	0.355	0.000	0.000	0.000	0.000
241	A	241	ALA	0	0.018	0.006	25.637	0.117	0.117	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.829	-0.890	29.334	-8.956	-8.956	0.000	0.000	0.000	0.000
243	A	243	VAL	0	-0.027	-0.029	31.425	0.146	0.146	0.000	0.000	0.000	0.000
244	A	244	PRO	0	-0.007	-0.020	34.010	0.028	0.028	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.920	-0.946	37.624	-7.684	-7.684	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.071	-0.043	34.038	0.036	0.036	0.000	0.000	0.000	0.000
247	A	247	LEU	0	0.051	0.056	33.356	-0.321	-0.321	0.000	0.000	0.000	0.000
248	A	248	LEU	0	0.009	-0.006	27.589	0.051	0.051	0.000	0.000	0.000	0.000
249	A	249	SER	0	-0.042	-0.030	30.516	0.085	0.085	0.000	0.000	0.000	0.000
250	A	250	ASP	-1	-0.794	-0.877	32.630	-8.572	-8.572	0.000	0.000	0.000	0.000
251	A	251	HIS	1	0.851	0.902	28.924	9.344	9.344	0.000	0.000	0.000	0.000
252	A	252	ASN	0	-0.025	-0.010	26.959	0.007	0.007	0.000	0.000	0.000	0.000
253	A	253	PRO	0	-0.057	-0.015	22.969	-0.182	-0.182	0.000	0.000	0.000	0.000
254	A	254	GLN	0	0.091	0.025	19.073	0.372	0.372	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.019	-0.029	17.305	-0.502	-0.502	0.000	0.000	0.000	0.000
256	A	256	ALA	0	0.026	-0.005	14.192	0.338	0.338	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.891	-0.916	10.716	-19.979	-19.979	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.037	-0.028	8.993	0.186	0.186	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.909	-0.963	3.041	-36.596	-35.836	0.044	-0.258	-0.546	-0.002
260	A	260	LEU	0	-0.048	-0.022	4.675	1.911	2.018	-0.001	-0.011	-0.094	0.000
261	A	261	GLU	-1	-0.965	-0.985	3.761	-27.471	-27.036	0.030	-0.132	-0.333	0.000

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