FMO DATABASE

FMODB ID: L77Q9

Calculation Name: 4FGW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FGW

Chain ID: A

ChEMBL ID:

UniProt ID: Q00055

Base Structure: X-ray

Registration Date: 2023-09-27

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	353
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5518921.271632
FMO2-HF: Nuclear repulsion	5381604.613551
FMO2-HF: Total energy	-137316.658081
FMO2-MP2: Total energy	-137714.405933

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:33:LYS)

Summations of interaction energy for fragment #1(A:33: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.
-210.15	-208.681	9.519	-3.867	-7.119	-0.061

Interaction energy analysis for fragmet #1(A:33:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.933 / q_NPA : 0.987

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	35	PHE	0	-0.012	-0.003	3.224	2.734	4.709	0.019	-0.839	-1.154	0.003
4	A	36	LYS	1	0.822	0.909	6.269	30.308	30.308	0.000	0.000	0.000	0.000
5	A	37	VAL	0	0.008	0.003	8.064	0.787	0.787	0.000	0.000	0.000	0.000
6	A	38	THR	0	0.001	-0.018	11.687	0.559	0.559	0.000	0.000	0.000	0.000
7	A	39	VAL	0	-0.038	-0.005	14.652	0.084	0.084	0.000	0.000	0.000	0.000
8	A	40	ILE	0	0.016	0.013	18.128	0.632	0.632	0.000	0.000	0.000	0.000
9	A	41	GLY	0	0.039	-0.009	20.788	0.212	0.212	0.000	0.000	0.000	0.000
10	A	42	SER	0	-0.006	0.003	23.793	0.724	0.724	0.000	0.000	0.000	0.000
11	A	43	GLY	0	0.053	0.036	25.498	0.337	0.337	0.000	0.000	0.000	0.000
12	A	44	ASN	0	0.014	-0.011	27.952	-0.500	-0.500	0.000	0.000	0.000	0.000
13	A	45	TRP	0	0.078	0.044	25.272	-0.283	-0.283	0.000	0.000	0.000	0.000
14	A	46	GLY	0	0.042	0.025	24.006	-0.514	-0.514	0.000	0.000	0.000	0.000
15	A	47	THR	0	0.012	-0.007	23.062	-0.722	-0.722	0.000	0.000	0.000	0.000
16	A	48	THR	0	-0.022	-0.013	23.536	-0.350	-0.350	0.000	0.000	0.000	0.000
17	A	49	ILE	0	-0.008	-0.004	19.824	-0.511	-0.511	0.000	0.000	0.000	0.000
18	A	50	ALA	0	0.016	0.010	19.037	-0.999	-0.999	0.000	0.000	0.000	0.000
19	A	51	LYS	1	0.796	0.886	18.839	12.641	12.641	0.000	0.000	0.000	0.000
20	A	52	VAL	0	-0.014	-0.001	18.167	-0.511	-0.511	0.000	0.000	0.000	0.000
21	A	53	VAL	0	0.045	0.011	14.010	-0.868	-0.868	0.000	0.000	0.000	0.000
22	A	54	ALA	0	0.003	0.009	14.551	-1.649	-1.649	0.000	0.000	0.000	0.000
23	A	55	GLU	-1	-0.711	-0.814	15.654	-15.751	-15.751	0.000	0.000	0.000	0.000
24	A	56	ASN	0	-0.022	-0.023	13.137	0.243	0.243	0.000	0.000	0.000	0.000
25	A	57	CYS	0	-0.070	-0.026	10.773	-2.184	-2.184	0.000	0.000	0.000	0.000
26	A	58	LYS	1	0.931	0.963	10.947	16.980	16.980	0.000	0.000	0.000	0.000
27	A	59	GLY	0	-0.036	-0.011	13.533	0.206	0.206	0.000	0.000	0.000	0.000
28	A	60	TYR	0	-0.028	-0.004	8.425	0.818	0.818	0.000	0.000	0.000	0.000
29	A	61	PRO	0	0.014	0.014	8.190	-3.612	-3.612	0.000	0.000	0.000	0.000
30	A	62	GLU	-1	-0.909	-0.963	5.617	-39.751	-39.751	0.000	0.000	0.000	0.000
31	A	63	VAL	0	-0.089	-0.032	3.505	-19.341	-18.486	0.011	-0.428	-0.438	-0.003
32	A	64	PHE	0	0.006	-0.004	4.499	-8.755	-8.699	-0.001	-0.023	-0.032	0.000
33	A	65	ALA	0	-0.026	-0.007	6.484	0.982	0.982	0.000	0.000	0.000	0.000
34	A	66	PRO	0	0.010	-0.013	7.834	2.484	2.484	0.000	0.000	0.000	0.000
35	A	67	ILE	0	-0.040	-0.011	11.043	1.516	1.516	0.000	0.000	0.000	0.000
36	A	68	VAL	0	0.008	0.017	11.782	-1.557	-1.557	0.000	0.000	0.000	0.000
37	A	69	GLN	0	0.006	0.025	14.341	2.225	2.225	0.000	0.000	0.000	0.000
38	A	70	MET	0	0.012	0.013	16.128	-0.269	-0.269	0.000	0.000	0.000	0.000
39	A	71	TRP	0	-0.030	-0.016	19.470	0.613	0.613	0.000	0.000	0.000	0.000
40	A	72	VAL	0	-0.015	-0.028	21.344	0.199	0.199	0.000	0.000	0.000	0.000
41	A	73	PHE	0	-0.044	-0.005	24.937	0.119	0.119	0.000	0.000	0.000	0.000
42	A	74	GLU	-1	-0.789	-0.892	27.732	-10.499	-10.499	0.000	0.000	0.000	0.000
43	A	75	GLU	-1	-0.805	-0.878	29.443	-8.923	-8.923	0.000	0.000	0.000	0.000
44	A	76	GLU	-1	-0.950	-0.990	32.344	-8.708	-8.708	0.000	0.000	0.000	0.000
45	A	77	ILE	0	-0.039	-0.028	33.790	0.155	0.155	0.000	0.000	0.000	0.000
46	A	78	ASN	0	-0.086	-0.008	36.123	0.215	0.215	0.000	0.000	0.000	0.000
47	A	79	GLY	0	-0.030	-0.040	38.333	0.086	0.086	0.000	0.000	0.000	0.000
48	A	80	GLU	-1	-0.904	-0.956	33.069	-8.946	-8.946	0.000	0.000	0.000	0.000
49	A	81	LYS	1	0.925	0.979	27.889	10.289	10.289	0.000	0.000	0.000	0.000
50	A	82	LEU	0	0.041	0.015	28.848	-0.112	-0.112	0.000	0.000	0.000	0.000
51	A	83	THR	0	-0.032	-0.064	24.905	-0.211	-0.211	0.000	0.000	0.000	0.000
52	A	84	GLU	-1	-0.845	-0.931	25.366	-11.700	-11.700	0.000	0.000	0.000	0.000
53	A	85	ILE	0	-0.037	0.005	27.497	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	86	ILE	0	-0.048	-0.022	23.688	-0.085	-0.085	0.000	0.000	0.000	0.000
55	A	87	ASN	0	0.011	0.022	22.234	-0.803	-0.803	0.000	0.000	0.000	0.000
56	A	88	THR	0	-0.048	-0.023	24.383	0.270	0.270	0.000	0.000	0.000	0.000
57	A	89	ARG	1	0.931	0.960	27.046	10.135	10.135	0.000	0.000	0.000	0.000
58	A	90	HIS	0	0.035	0.028	22.054	0.569	0.569	0.000	0.000	0.000	0.000
59	A	91	GLN	0	0.065	0.022	26.723	0.187	0.187	0.000	0.000	0.000	0.000
60	A	92	ASN	0	0.015	0.022	27.342	0.522	0.522	0.000	0.000	0.000	0.000
61	A	93	VAL	0	0.015	-0.012	29.489	0.166	0.166	0.000	0.000	0.000	0.000
62	A	94	LYS	1	0.799	0.916	32.632	9.296	9.296	0.000	0.000	0.000	0.000
63	A	95	TYR	0	-0.067	-0.065	30.312	0.282	0.282	0.000	0.000	0.000	0.000
64	A	96	LEU	0	-0.052	-0.025	27.597	-0.070	-0.070	0.000	0.000	0.000	0.000
65	A	97	PRO	0	0.016	0.016	31.268	-0.166	-0.166	0.000	0.000	0.000	0.000
66	A	98	GLY	0	-0.015	-0.018	33.763	0.061	0.061	0.000	0.000	0.000	0.000
67	A	99	ILE	0	-0.039	-0.009	27.346	-0.089	-0.089	0.000	0.000	0.000	0.000
68	A	100	THR	0	-0.028	-0.018	26.686	0.010	0.010	0.000	0.000	0.000	0.000
69	A	101	LEU	0	-0.038	-0.019	23.521	-0.370	-0.370	0.000	0.000	0.000	0.000
70	A	102	PRO	0	-0.040	-0.028	19.781	0.222	0.222	0.000	0.000	0.000	0.000
71	A	103	ASP	-1	-0.908	-0.955	19.931	-14.375	-14.375	0.000	0.000	0.000	0.000
72	A	104	ASN	0	-0.092	-0.072	14.541	1.341	1.341	0.000	0.000	0.000	0.000
73	A	105	LEU	0	0.010	0.013	16.348	-0.961	-0.961	0.000	0.000	0.000	0.000
74	A	106	VAL	0	-0.007	0.003	17.220	0.792	0.792	0.000	0.000	0.000	0.000
75	A	107	ALA	0	-0.030	-0.005	18.958	-0.428	-0.428	0.000	0.000	0.000	0.000
76	A	108	ASN	0	-0.032	-0.056	18.017	0.679	0.679	0.000	0.000	0.000	0.000
77	A	109	PRO	0	0.060	0.040	21.315	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	110	ASP	-1	-0.888	-0.934	21.285	-12.249	-12.249	0.000	0.000	0.000	0.000
79	A	111	LEU	0	-0.033	-0.015	20.292	-0.646	-0.646	0.000	0.000	0.000	0.000
80	A	112	ILE	0	0.061	0.025	18.244	-0.813	-0.813	0.000	0.000	0.000	0.000
81	A	113	ASP	-1	-0.916	-0.943	16.904	-16.197	-16.197	0.000	0.000	0.000	0.000
82	A	114	SER	0	-0.069	-0.051	15.631	-1.098	-1.098	0.000	0.000	0.000	0.000
83	A	115	VAL	0	0.006	0.003	14.110	-1.272	-1.272	0.000	0.000	0.000	0.000
84	A	116	LYS	1	0.950	0.981	11.876	16.529	16.529	0.000	0.000	0.000	0.000
85	A	117	ASP	-1	-0.889	-0.950	8.251	-26.103	-26.103	0.000	0.000	0.000	0.000
86	A	118	VAL	0	0.025	0.045	8.754	-1.790	-1.790	0.000	0.000	0.000	0.000
87	A	119	ASP	-1	-0.810	-0.893	5.481	-40.733	-40.733	0.000	0.000	0.000	0.000
88	A	120	ILE	0	-0.022	-0.025	8.512	1.236	1.236	0.000	0.000	0.000	0.000
89	A	121	ILE	0	0.029	0.024	11.751	0.646	0.646	0.000	0.000	0.000	0.000
90	A	122	VAL	0	-0.012	-0.008	15.107	0.345	0.345	0.000	0.000	0.000	0.000
91	A	123	PHE	0	0.019	-0.004	18.034	0.591	0.591	0.000	0.000	0.000	0.000
92	A	124	ASN	0	-0.035	-0.043	21.263	0.704	0.704	0.000	0.000	0.000	0.000
93	A	125	ILE	0	0.022	0.022	24.097	0.214	0.214	0.000	0.000	0.000	0.000
94	A	126	PRO	0	-0.005	-0.005	26.911	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	127	HIS	0	0.054	0.011	29.955	-0.088	-0.088	0.000	0.000	0.000	0.000
96	A	128	GLN	0	0.041	0.018	31.296	-0.199	-0.199	0.000	0.000	0.000	0.000
97	A	129	PHE	0	-0.061	-0.047	29.035	0.199	0.199	0.000	0.000	0.000	0.000
98	A	130	LEU	0	0.050	0.040	24.943	-0.272	-0.272	0.000	0.000	0.000	0.000
99	A	131	PRO	0	0.067	0.025	27.132	-0.263	-0.263	0.000	0.000	0.000	0.000
100	A	132	ARG	1	0.861	0.937	28.367	10.043	10.043	0.000	0.000	0.000	0.000
101	A	133	ILE	0	0.010	-0.011	22.709	-0.089	-0.089	0.000	0.000	0.000	0.000
102	A	134	CYS	0	0.014	0.015	23.611	-0.518	-0.518	0.000	0.000	0.000	0.000
103	A	135	SER	0	0.004	0.002	24.286	-0.192	-0.192	0.000	0.000	0.000	0.000
104	A	136	GLN	0	-0.003	-0.004	24.875	0.232	0.232	0.000	0.000	0.000	0.000
105	A	137	LEU	0	0.046	0.031	18.588	-0.252	-0.252	0.000	0.000	0.000	0.000
106	A	138	LYS	1	0.819	0.909	20.430	10.493	10.493	0.000	0.000	0.000	0.000
107	A	139	GLY	0	-0.044	-0.010	20.719	0.305	0.305	0.000	0.000	0.000	0.000
108	A	140	HIS	0	-0.075	-0.045	18.323	0.211	0.211	0.000	0.000	0.000	0.000
109	A	141	VAL	0	-0.004	0.001	15.537	-0.575	-0.575	0.000	0.000	0.000	0.000
110	A	142	ASP	-1	-0.777	-0.877	11.873	-21.597	-21.597	0.000	0.000	0.000	0.000
111	A	143	SER	0	-0.003	0.000	14.028	-0.077	-0.077	0.000	0.000	0.000	0.000
112	A	144	HIS	1	0.735	0.848	7.049	27.867	27.867	0.000	0.000	0.000	0.000
113	A	145	VAL	0	-0.041	-0.009	11.010	-1.908	-1.908	0.000	0.000	0.000	0.000
114	A	146	ARG	1	0.724	0.828	11.534	25.210	25.210	0.000	0.000	0.000	0.000
115	A	147	ALA	0	0.013	-0.003	13.811	-0.629	-0.629	0.000	0.000	0.000	0.000
116	A	148	ILE	0	-0.017	-0.006	15.838	0.161	0.161	0.000	0.000	0.000	0.000
117	A	149	SER	0	0.029	0.019	18.433	0.240	0.240	0.000	0.000	0.000	0.000
118	A	150	CYS	0	-0.035	-0.014	21.476	-0.121	-0.121	0.000	0.000	0.000	0.000
119	A	151	LEU	0	-0.031	-0.008	24.030	0.484	0.484	0.000	0.000	0.000	0.000
120	A	152	LYS	1	0.826	0.901	27.289	10.781	10.781	0.000	0.000	0.000	0.000
121	A	153	GLY	0	0.010	0.015	29.688	0.300	0.300	0.000	0.000	0.000	0.000
122	A	154	PHE	0	-0.046	-0.034	30.231	-0.413	-0.413	0.000	0.000	0.000	0.000
123	A	155	GLU	-1	-0.942	-0.960	32.320	-9.096	-9.096	0.000	0.000	0.000	0.000
124	A	156	VAL	0	0.009	-0.003	34.822	-0.044	-0.044	0.000	0.000	0.000	0.000
125	A	157	GLY	0	0.074	0.037	38.172	0.091	0.091	0.000	0.000	0.000	0.000
126	A	158	ALA	0	0.031	0.019	41.584	-0.043	-0.043	0.000	0.000	0.000	0.000
127	A	159	LYS	1	0.917	0.943	40.998	7.535	7.535	0.000	0.000	0.000	0.000
128	A	160	GLY	0	0.008	0.015	38.883	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	161	VAL	0	-0.022	0.006	35.523	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	162	GLN	0	-0.024	-0.029	30.782	-0.279	-0.279	0.000	0.000	0.000	0.000
131	A	163	LEU	0	0.029	0.035	27.414	0.023	0.023	0.000	0.000	0.000	0.000
132	A	164	LEU	0	0.053	0.007	27.760	-0.119	-0.119	0.000	0.000	0.000	0.000
133	A	165	SER	0	0.012	-0.001	23.143	-0.019	-0.019	0.000	0.000	0.000	0.000
134	A	166	SER	0	0.018	-0.001	23.955	-0.354	-0.354	0.000	0.000	0.000	0.000
135	A	167	TYR	0	0.037	0.031	26.238	-0.079	-0.079	0.000	0.000	0.000	0.000
136	A	168	ILE	0	0.005	-0.011	20.879	-0.084	-0.084	0.000	0.000	0.000	0.000
137	A	169	THR	0	-0.070	-0.045	21.072	-0.176	-0.176	0.000	0.000	0.000	0.000
138	A	170	GLU	-1	-0.936	-0.960	22.671	-10.684	-10.684	0.000	0.000	0.000	0.000
139	A	171	GLU	-1	-0.836	-0.886	24.897	-10.518	-10.518	0.000	0.000	0.000	0.000
140	A	172	LEU	0	-0.080	-0.065	19.542	-0.039	-0.039	0.000	0.000	0.000	0.000
141	A	173	GLY	0	-0.010	0.011	19.732	-0.381	-0.381	0.000	0.000	0.000	0.000
142	A	174	ILE	0	-0.035	0.000	16.023	-0.597	-0.597	0.000	0.000	0.000	0.000
143	A	175	GLN	0	-0.022	-0.011	16.046	1.118	1.118	0.000	0.000	0.000	0.000
144	A	176	CYS	0	-0.028	-0.016	17.345	-0.827	-0.827	0.000	0.000	0.000	0.000
145	A	177	GLY	0	0.012	0.017	18.577	0.665	0.665	0.000	0.000	0.000	0.000
146	A	178	ALA	0	-0.014	-0.012	19.970	0.268	0.268	0.000	0.000	0.000	0.000
147	A	179	LEU	0	0.012	0.008	19.386	-0.454	-0.454	0.000	0.000	0.000	0.000
148	A	180	SER	0	-0.014	-0.017	22.494	0.571	0.571	0.000	0.000	0.000	0.000
149	A	181	GLY	0	0.072	0.024	25.925	-0.258	-0.258	0.000	0.000	0.000	0.000
150	A	182	ALA	0	0.014	0.022	27.860	0.228	0.228	0.000	0.000	0.000	0.000
151	A	183	ASN	0	-0.061	-0.042	26.289	-0.035	-0.035	0.000	0.000	0.000	0.000
152	A	184	ILE	0	0.027	0.014	29.945	0.144	0.144	0.000	0.000	0.000	0.000
153	A	185	ALA	0	-0.018	-0.010	28.272	-0.169	-0.169	0.000	0.000	0.000	0.000
154	A	186	THR	0	0.037	0.005	29.034	-0.207	-0.207	0.000	0.000	0.000	0.000
155	A	187	GLU	-1	-0.899	-0.943	31.356	-9.567	-9.567	0.000	0.000	0.000	0.000
156	A	188	VAL	0	0.016	0.011	24.557	-0.131	-0.131	0.000	0.000	0.000	0.000
157	A	189	ALA	0	-0.036	-0.013	26.551	-0.343	-0.343	0.000	0.000	0.000	0.000
158	A	190	GLN	0	-0.066	-0.042	27.757	0.000	0.000	0.000	0.000	0.000	0.000
159	A	191	GLU	-1	-0.895	-0.923	25.363	-12.641	-12.641	0.000	0.000	0.000	0.000
160	A	192	HIS	0	-0.073	-0.034	28.004	0.439	0.439	0.000	0.000	0.000	0.000
161	A	193	TRP	0	-0.039	-0.035	26.858	-0.016	-0.016	0.000	0.000	0.000	0.000
162	A	194	SER	0	0.006	0.017	27.578	0.279	0.279	0.000	0.000	0.000	0.000
163	A	195	GLU	-1	-0.925	-0.966	25.458	-12.015	-12.015	0.000	0.000	0.000	0.000
164	A	196	THR	0	-0.032	-0.019	21.864	0.474	0.474	0.000	0.000	0.000	0.000
165	A	197	THR	0	0.001	-0.008	23.025	-0.187	-0.187	0.000	0.000	0.000	0.000
166	A	198	VAL	0	-0.028	-0.020	17.130	-0.045	-0.045	0.000	0.000	0.000	0.000
167	A	199	ALA	0	0.002	0.018	20.283	-0.117	-0.117	0.000	0.000	0.000	0.000
168	A	200	TYR	0	0.030	-0.019	13.186	-0.028	-0.028	0.000	0.000	0.000	0.000
169	A	201	HIS	0	0.037	0.034	18.756	0.114	0.114	0.000	0.000	0.000	0.000
170	A	202	ILE	0	0.015	0.008	14.484	-0.783	-0.783	0.000	0.000	0.000	0.000
171	A	203	PRO	0	-0.047	0.000	14.665	1.102	1.102	0.000	0.000	0.000	0.000
172	A	204	LYS	1	0.983	0.963	16.728	14.341	14.341	0.000	0.000	0.000	0.000
173	A	205	ASP	-1	-0.833	-0.898	14.504	-20.759	-20.759	0.000	0.000	0.000	0.000
174	A	206	PHE	0	-0.006	0.010	10.633	-1.808	-1.808	0.000	0.000	0.000	0.000
175	A	207	ARG	1	0.872	0.937	7.638	31.454	31.454	0.000	0.000	0.000	0.000
176	A	208	GLY	0	0.013	0.005	9.101	1.670	1.670	0.000	0.000	0.000	0.000
177	A	209	GLU	-1	-0.845	-0.924	5.062	-46.247	-46.247	0.000	0.000	0.000	0.000
178	A	210	GLY	0	-0.035	-0.019	2.108	-3.257	-4.263	4.396	-1.920	-1.471	-0.004
179	A	211	LYS	1	0.940	0.969	2.087	21.223	20.738	5.095	-0.649	-3.960	-0.057
180	A	212	ASP	-1	-0.750	-0.861	4.830	-24.523	-24.449	-0.001	-0.008	-0.064	0.000
181	A	213	VAL	0	0.005	0.014	7.175	-3.066	-3.066	0.000	0.000	0.000	0.000
182	A	214	ASP	-1	-0.813	-0.917	9.379	-27.647	-27.647	0.000	0.000	0.000	0.000
183	A	215	HIS	0	0.021	-0.023	11.733	-0.670	-0.670	0.000	0.000	0.000	0.000
184	A	216	LYS	1	0.860	0.931	8.985	31.670	31.670	0.000	0.000	0.000	0.000
185	A	217	VAL	0	-0.006	0.001	6.831	0.105	0.105	0.000	0.000	0.000	0.000
186	A	218	LEU	0	0.030	0.010	9.522	0.815	0.815	0.000	0.000	0.000	0.000
187	A	219	LYS	1	0.878	0.943	13.060	17.935	17.935	0.000	0.000	0.000	0.000
188	A	220	ALA	0	-0.024	-0.015	10.233	1.157	1.157	0.000	0.000	0.000	0.000
189	A	221	LEU	0	-0.012	0.007	11.475	0.406	0.406	0.000	0.000	0.000	0.000
190	A	222	PHE	0	0.020	0.000	12.814	1.066	1.066	0.000	0.000	0.000	0.000
191	A	223	HIS	0	0.022	0.026	16.145	1.027	1.027	0.000	0.000	0.000	0.000
192	A	224	ARG	1	0.819	0.911	17.277	16.279	16.279	0.000	0.000	0.000	0.000
193	A	225	PRO	0	-0.039	-0.031	20.076	0.436	0.436	0.000	0.000	0.000	0.000
194	A	226	TYR	0	-0.002	-0.025	22.075	0.472	0.472	0.000	0.000	0.000	0.000
195	A	227	PHE	0	0.021	-0.001	21.011	0.367	0.367	0.000	0.000	0.000	0.000
196	A	228	HIS	0	-0.055	0.002	21.611	-0.553	-0.553	0.000	0.000	0.000	0.000
197	A	229	VAL	0	0.056	0.021	17.774	0.172	0.172	0.000	0.000	0.000	0.000
198	A	230	SER	0	-0.072	-0.043	20.401	-0.600	-0.600	0.000	0.000	0.000	0.000
199	A	231	VAL	0	-0.042	-0.028	16.031	-0.069	-0.069	0.000	0.000	0.000	0.000
200	A	232	ILE	0	0.023	0.014	19.256	0.153	0.153	0.000	0.000	0.000	0.000
201	A	233	GLU	-1	-0.847	-0.937	20.154	-15.666	-15.666	0.000	0.000	0.000	0.000
202	A	234	ASP	-1	-0.737	-0.834	21.891	-11.430	-11.430	0.000	0.000	0.000	0.000
203	A	235	VAL	0	0.003	-0.006	21.984	0.110	0.110	0.000	0.000	0.000	0.000
204	A	236	ALA	0	0.026	0.025	24.690	0.213	0.213	0.000	0.000	0.000	0.000
205	A	237	GLY	0	0.048	0.020	28.449	0.283	0.283	0.000	0.000	0.000	0.000
206	A	238	ILE	0	-0.028	-0.028	23.743	0.307	0.307	0.000	0.000	0.000	0.000
207	A	239	SER	0	-0.050	-0.029	27.094	0.044	0.044	0.000	0.000	0.000	0.000
208	A	240	ILE	0	-0.008	0.018	29.289	0.255	0.255	0.000	0.000	0.000	0.000
209	A	241	CYS	0	-0.018	0.008	31.605	0.402	0.402	0.000	0.000	0.000	0.000
210	A	242	GLY	0	0.002	-0.002	31.826	0.240	0.240	0.000	0.000	0.000	0.000
211	A	243	ALA	0	-0.020	-0.003	32.721	0.132	0.132	0.000	0.000	0.000	0.000
212	A	244	LEU	0	0.060	0.020	35.652	0.259	0.259	0.000	0.000	0.000	0.000
213	A	245	LYS	1	0.818	0.920	33.618	9.611	9.611	0.000	0.000	0.000	0.000
214	A	246	ASN	0	-0.072	-0.040	36.393	0.216	0.216	0.000	0.000	0.000	0.000
215	A	247	VAL	0	0.039	0.029	40.242	0.193	0.193	0.000	0.000	0.000	0.000
216	A	248	VAL	0	0.036	0.028	41.111	0.202	0.202	0.000	0.000	0.000	0.000
217	A	249	ALA	0	-0.011	-0.025	41.237	0.173	0.173	0.000	0.000	0.000	0.000
218	A	250	LEU	0	-0.048	-0.015	43.260	0.143	0.143	0.000	0.000	0.000	0.000
219	A	251	GLY	0	0.077	0.037	46.333	0.173	0.173	0.000	0.000	0.000	0.000
220	A	252	CYS	0	-0.060	-0.015	45.190	0.090	0.090	0.000	0.000	0.000	0.000
221	A	253	GLY	0	0.044	0.019	47.322	0.119	0.119	0.000	0.000	0.000	0.000
222	A	254	PHE	0	0.019	-0.014	48.878	0.136	0.136	0.000	0.000	0.000	0.000
223	A	255	VAL	0	0.007	0.005	50.539	0.156	0.156	0.000	0.000	0.000	0.000
224	A	256	GLU	-1	-0.819	-0.889	47.418	-6.808	-6.808	0.000	0.000	0.000	0.000
225	A	257	GLY	0	-0.009	-0.013	52.007	0.105	0.105	0.000	0.000	0.000	0.000
226	A	258	LEU	0	-0.036	-0.004	54.258	0.131	0.131	0.000	0.000	0.000	0.000
227	A	259	GLY	0	-0.057	-0.018	55.704	0.120	0.120	0.000	0.000	0.000	0.000
228	A	260	TRP	0	-0.043	-0.028	54.465	0.027	0.027	0.000	0.000	0.000	0.000
229	A	261	GLY	0	-0.003	0.009	53.109	0.001	0.001	0.000	0.000	0.000	0.000
230	A	262	ASN	0	0.038	-0.006	48.442	-0.014	-0.014	0.000	0.000	0.000	0.000
231	A	263	ASN	0	-0.004	-0.006	48.767	-0.210	-0.210	0.000	0.000	0.000	0.000
232	A	264	ALA	0	0.041	0.034	50.382	-0.056	-0.056	0.000	0.000	0.000	0.000
233	A	265	SER	0	0.023	-0.011	46.847	-0.113	-0.113	0.000	0.000	0.000	0.000
234	A	266	ALA	0	0.019	-0.003	45.314	-0.138	-0.138	0.000	0.000	0.000	0.000
235	A	267	ALA	0	-0.022	-0.002	45.587	-0.132	-0.132	0.000	0.000	0.000	0.000
236	A	268	ILE	0	0.041	0.018	45.627	-0.067	-0.067	0.000	0.000	0.000	0.000
237	A	269	GLN	0	0.012	-0.003	41.903	-0.281	-0.281	0.000	0.000	0.000	0.000
238	A	270	ARG	1	0.935	0.982	42.088	6.702	6.702	0.000	0.000	0.000	0.000
239	A	271	VAL	0	-0.013	-0.012	43.300	-0.110	-0.110	0.000	0.000	0.000	0.000
240	A	272	GLY	0	0.051	0.002	42.701	-0.064	-0.064	0.000	0.000	0.000	0.000
241	A	273	LEU	0	-0.029	-0.023	36.253	-0.157	-0.157	0.000	0.000	0.000	0.000
242	A	274	GLY	0	0.008	0.006	39.163	-0.177	-0.177	0.000	0.000	0.000	0.000
243	A	275	GLU	-1	-0.788	-0.904	41.239	-7.173	-7.173	0.000	0.000	0.000	0.000
244	A	276	ILE	0	-0.009	-0.014	35.721	-0.106	-0.106	0.000	0.000	0.000	0.000
245	A	277	ILE	0	-0.017	-0.001	36.116	-0.205	-0.205	0.000	0.000	0.000	0.000
246	A	278	ARG	1	0.861	0.934	37.437	7.121	7.121	0.000	0.000	0.000	0.000
247	A	279	PHE	0	0.040	0.013	36.907	-0.034	-0.034	0.000	0.000	0.000	0.000
248	A	280	GLY	0	0.017	-0.014	34.906	-0.083	-0.083	0.000	0.000	0.000	0.000
249	A	281	GLN	0	-0.084	-0.061	34.953	-0.267	-0.267	0.000	0.000	0.000	0.000
250	A	282	MET	0	-0.017	0.018	36.407	0.023	0.023	0.000	0.000	0.000	0.000
251	A	283	PHE	0	-0.015	-0.022	36.877	0.044	0.044	0.000	0.000	0.000	0.000
252	A	284	PHE	0	-0.037	-0.038	31.419	-0.214	-0.214	0.000	0.000	0.000	0.000
253	A	285	PRO	0	0.028	0.018	32.337	-0.331	-0.331	0.000	0.000	0.000	0.000
254	A	286	GLU	-1	-0.990	-0.968	28.916	-10.682	-10.682	0.000	0.000	0.000	0.000
255	A	287	SER	0	-0.112	-0.049	29.330	-0.300	-0.300	0.000	0.000	0.000	0.000
256	A	288	ARG	1	0.880	0.911	26.475	11.577	11.577	0.000	0.000	0.000	0.000
257	A	289	GLU	-1	-0.825	-0.916	31.042	-8.628	-8.628	0.000	0.000	0.000	0.000
258	A	290	GLU	-1	-0.885	-0.942	29.982	-10.221	-10.221	0.000	0.000	0.000	0.000
259	A	291	THR	0	-0.030	-0.027	27.582	-0.167	-0.167	0.000	0.000	0.000	0.000
260	A	292	TYR	0	0.024	-0.009	29.546	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	293	TYR	0	-0.011	-0.011	32.806	0.068	0.068	0.000	0.000	0.000	0.000
262	A	294	GLN	0	-0.040	-0.021	29.306	-0.236	-0.236	0.000	0.000	0.000	0.000
263	A	295	GLU	-1	-0.770	-0.835	25.092	-13.179	-13.179	0.000	0.000	0.000	0.000
264	A	296	SER	0	0.024	0.015	26.971	0.433	0.433	0.000	0.000	0.000	0.000
265	A	297	ALA	0	-0.035	-0.029	27.097	0.343	0.343	0.000	0.000	0.000	0.000
266	A	298	GLY	0	0.036	0.021	29.073	0.268	0.268	0.000	0.000	0.000	0.000
267	A	299	VAL	0	0.006	-0.006	32.101	0.203	0.203	0.000	0.000	0.000	0.000
268	A	300	ALA	0	0.007	0.018	31.446	0.255	0.255	0.000	0.000	0.000	0.000
269	A	301	ASP	-1	-0.768	-0.881	31.486	-9.901	-9.901	0.000	0.000	0.000	0.000
270	A	302	LEU	0	-0.021	0.015	33.453	0.244	0.244	0.000	0.000	0.000	0.000
271	A	303	ILE	0	0.030	0.018	36.739	0.245	0.245	0.000	0.000	0.000	0.000
272	A	304	THR	0	0.010	-0.001	34.103	0.199	0.199	0.000	0.000	0.000	0.000
273	A	305	THR	0	-0.070	-0.038	36.239	0.118	0.118	0.000	0.000	0.000	0.000
274	A	306	CYS	0	-0.065	-0.036	38.589	0.235	0.235	0.000	0.000	0.000	0.000
275	A	307	ALA	0	-0.017	0.021	40.373	0.219	0.219	0.000	0.000	0.000	0.000
276	A	308	GLY	0	-0.032	-0.031	40.999	0.250	0.250	0.000	0.000	0.000	0.000
277	A	309	GLY	0	0.037	0.021	40.172	-0.252	-0.252	0.000	0.000	0.000	0.000
278	A	310	ARG	1	0.864	0.923	37.086	8.653	8.653	0.000	0.000	0.000	0.000
279	A	311	ASN	0	0.047	0.014	39.666	0.246	0.246	0.000	0.000	0.000	0.000
280	A	312	VAL	0	0.079	0.060	43.404	0.170	0.170	0.000	0.000	0.000	0.000
281	A	313	LYS	1	0.927	0.962	45.325	7.117	7.117	0.000	0.000	0.000	0.000
282	A	314	VAL	0	0.015	0.004	46.887	0.159	0.159	0.000	0.000	0.000	0.000
283	A	315	ALA	0	0.043	0.031	48.077	0.155	0.155	0.000	0.000	0.000	0.000
284	A	316	ARG	1	0.844	0.919	46.216	6.985	6.985	0.000	0.000	0.000	0.000
285	A	317	LEU	0	-0.022	0.002	51.409	0.146	0.146	0.000	0.000	0.000	0.000
286	A	318	MET	0	0.004	0.036	51.799	0.070	0.070	0.000	0.000	0.000	0.000
287	A	319	ALA	0	-0.014	0.007	54.208	0.114	0.114	0.000	0.000	0.000	0.000
288	A	320	THR	0	-0.098	-0.048	55.093	0.109	0.109	0.000	0.000	0.000	0.000
289	A	321	SER	0	-0.085	-0.065	56.687	0.114	0.114	0.000	0.000	0.000	0.000
290	A	322	GLY	0	0.020	0.013	58.034	0.117	0.117	0.000	0.000	0.000	0.000
291	A	323	LYS	1	0.735	0.876	56.757	5.707	5.707	0.000	0.000	0.000	0.000
292	A	324	ASP	-1	-0.827	-0.916	55.220	-5.789	-5.789	0.000	0.000	0.000	0.000
293	A	325	ALA	0	0.068	-0.002	50.120	-0.048	-0.048	0.000	0.000	0.000	0.000
294	A	326	TRP	0	0.035	0.012	48.515	0.020	0.020	0.000	0.000	0.000	0.000
295	A	327	GLU	-1	-0.859	-0.911	51.788	-5.642	-5.642	0.000	0.000	0.000	0.000
296	A	328	CYS	0	-0.017	-0.011	51.965	0.026	0.026	0.000	0.000	0.000	0.000
297	A	329	GLU	-1	-0.870	-0.951	45.817	-7.198	-7.198	0.000	0.000	0.000	0.000
298	A	330	LYS	1	0.922	0.962	48.815	6.195	6.195	0.000	0.000	0.000	0.000
299	A	331	GLU	-1	-0.906	-0.951	51.203	-5.881	-5.881	0.000	0.000	0.000	0.000
300	A	332	LEU	0	-0.060	-0.020	48.593	-0.038	-0.038	0.000	0.000	0.000	0.000
301	A	333	LEU	0	-0.052	-0.030	44.099	-0.130	-0.130	0.000	0.000	0.000	0.000
302	A	334	ASN	0	0.000	0.005	45.586	-0.276	-0.276	0.000	0.000	0.000	0.000
303	A	335	GLY	0	-0.017	0.004	44.821	0.081	0.081	0.000	0.000	0.000	0.000
304	A	336	GLN	0	-0.028	-0.015	40.407	-0.385	-0.385	0.000	0.000	0.000	0.000
305	A	337	SER	0	0.065	0.034	41.948	0.146	0.146	0.000	0.000	0.000	0.000
306	A	338	ALA	0	-0.075	-0.038	41.610	-0.248	-0.248	0.000	0.000	0.000	0.000
307	A	339	GLN	0	0.042	0.002	37.588	0.193	0.193	0.000	0.000	0.000	0.000
308	A	340	GLY	0	0.034	0.018	40.885	0.046	0.046	0.000	0.000	0.000	0.000
309	A	341	LEU	0	0.018	0.009	42.335	0.102	0.102	0.000	0.000	0.000	0.000
310	A	342	ILE	0	-0.015	0.018	41.843	0.174	0.174	0.000	0.000	0.000	0.000
311	A	343	THR	0	0.001	0.007	39.096	0.019	0.019	0.000	0.000	0.000	0.000
312	A	344	CYS	0	-0.038	-0.009	41.777	0.064	0.064	0.000	0.000	0.000	0.000
313	A	345	LYS	1	0.907	0.953	44.898	6.831	6.831	0.000	0.000	0.000	0.000
314	A	346	GLU	-1	-0.905	-0.962	40.134	-8.127	-8.127	0.000	0.000	0.000	0.000
315	A	347	VAL	0	-0.035	-0.031	40.586	-0.046	-0.046	0.000	0.000	0.000	0.000
316	A	348	HIS	0	-0.013	-0.010	42.951	-0.050	-0.050	0.000	0.000	0.000	0.000
317	A	349	GLU	-1	-0.849	-0.920	45.260	-6.955	-6.955	0.000	0.000	0.000	0.000
318	A	350	TRP	0	-0.050	-0.010	39.713	0.041	0.041	0.000	0.000	0.000	0.000
319	A	351	LEU	0	0.013	-0.001	43.414	0.010	0.010	0.000	0.000	0.000	0.000
320	A	352	GLU	-1	-0.874	-0.927	45.810	-6.255	-6.255	0.000	0.000	0.000	0.000
321	A	353	THR	0	-0.128	-0.073	44.884	0.092	0.092	0.000	0.000	0.000	0.000
322	A	354	CYS	0	-0.083	-0.025	43.507	-0.055	-0.055	0.000	0.000	0.000	0.000
323	A	355	GLY	0	-0.028	-0.004	46.178	0.059	0.059	0.000	0.000	0.000	0.000
324	A	356	SER	0	-0.012	-0.027	45.619	0.029	0.029	0.000	0.000	0.000	0.000
325	A	357	VAL	0	-0.024	-0.024	47.129	-0.106	-0.106	0.000	0.000	0.000	0.000
326	A	358	GLU	-1	-0.930	-0.966	49.260	-6.027	-6.027	0.000	0.000	0.000	0.000
327	A	359	ASP	-1	-0.867	-0.908	46.124	-6.896	-6.896	0.000	0.000	0.000	0.000
328	A	360	PHE	0	-0.078	-0.043	41.813	-0.190	-0.190	0.000	0.000	0.000	0.000
329	A	361	PRO	0	0.101	0.058	46.901	0.010	0.010	0.000	0.000	0.000	0.000
330	A	362	LEU	0	-0.035	-0.017	45.096	0.082	0.082	0.000	0.000	0.000	0.000
331	A	363	PHE	0	-0.051	-0.051	40.534	-0.013	-0.013	0.000	0.000	0.000	0.000
332	A	364	GLU	-1	-0.826	-0.896	46.347	-6.155	-6.155	0.000	0.000	0.000	0.000
333	A	365	ALA	0	0.014	-0.001	49.693	0.105	0.105	0.000	0.000	0.000	0.000
334	A	366	VAL	0	-0.060	-0.037	46.471	0.091	0.091	0.000	0.000	0.000	0.000
335	A	367	TYR	0	-0.010	-0.004	48.416	0.053	0.053	0.000	0.000	0.000	0.000
336	A	368	GLN	0	-0.002	-0.009	49.955	0.143	0.143	0.000	0.000	0.000	0.000
337	A	369	ILE	0	-0.083	-0.038	52.532	0.137	0.137	0.000	0.000	0.000	0.000
338	A	370	VAL	0	-0.055	-0.022	48.919	0.060	0.060	0.000	0.000	0.000	0.000
339	A	371	TYR	0	-0.084	-0.069	47.244	0.046	0.046	0.000	0.000	0.000	0.000
340	A	372	ASN	0	-0.040	-0.005	53.473	0.134	0.134	0.000	0.000	0.000	0.000
341	A	373	ASN	0	-0.007	-0.015	56.690	0.021	0.021	0.000	0.000	0.000	0.000
342	A	374	TYR	0	0.008	0.002	56.370	0.123	0.123	0.000	0.000	0.000	0.000
343	A	375	PRO	0	0.012	-0.002	57.917	-0.057	-0.057	0.000	0.000	0.000	0.000
344	A	376	MET	0	0.004	0.039	54.477	0.029	0.029	0.000	0.000	0.000	0.000
345	A	377	LYS	1	0.923	0.935	56.263	5.128	5.128	0.000	0.000	0.000	0.000
346	A	378	ASN	0	-0.027	-0.032	58.809	0.030	0.030	0.000	0.000	0.000	0.000
347	A	379	LEU	0	0.013	0.023	50.753	-0.028	-0.028	0.000	0.000	0.000	0.000
348	A	380	PRO	0	-0.022	-0.028	54.377	-0.078	-0.078	0.000	0.000	0.000	0.000
349	A	381	ASP	-1	-0.800	-0.901	55.655	-5.499	-5.499	0.000	0.000	0.000	0.000
350	A	382	MET	0	-0.094	-0.032	54.286	0.002	0.002	0.000	0.000	0.000	0.000
351	A	383	ILE	0	-0.036	-0.021	50.243	-0.089	-0.089	0.000	0.000	0.000	0.000
352	A	384	GLU	-1	-1.007	-0.979	52.291	-5.643	-5.643	0.000	0.000	0.000	0.000
353	A	385	GLU	-1	-1.014	-0.997	50.112	-6.430	-6.430	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:33:LYS)