FMO DATABASE

FMODB ID: J3Z39

Calculation Name: 4PKX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4PKX

Chain ID: A

ChEMBL ID:

UniProt ID: O01260

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	251
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3257954.020379
FMO2-HF: Nuclear repulsion	3158832.790656
FMO2-HF: Total energy	-99121.229722
FMO2-MP2: Total energy	-99413.471352

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:14:GLU)

Summations of interaction energy for fragment #1(A:14:GLU)

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.
-68.102	-69.503	41.77	-17.539	-22.832	0.183

Interaction energy analysis for fragmet #1(A:14:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.792 / q_NPA : -0.876

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	16	VAL	0	0.060	0.047	3.794	0.292	2.932	-0.030	-1.278	-1.332	0.006
4	A	17	THR	0	-0.063	-0.034	6.252	-2.300	-2.300	0.000	0.000	0.000	0.000
5	A	18	LEU	0	-0.003	0.019	10.021	-0.138	-0.138	0.000	0.000	0.000	0.000
6	A	19	ARG	1	0.809	0.890	12.640	-19.131	-19.131	0.000	0.000	0.000	0.000
7	A	20	ILE	0	0.029	0.028	16.550	-0.097	-0.097	0.000	0.000	0.000	0.000
8	A	21	SER	0	-0.012	-0.022	19.898	-0.174	-0.174	0.000	0.000	0.000	0.000
9	A	22	ILE	0	0.009	0.019	22.992	-0.167	-0.167	0.000	0.000	0.000	0.000
10	A	23	GLU	-1	-0.908	-0.974	24.656	11.536	11.536	0.000	0.000	0.000	0.000
11	A	24	GLY	0	-0.040	-0.017	24.825	-0.461	-0.461	0.000	0.000	0.000	0.000
12	A	25	TYR	0	-0.056	-0.038	25.854	-0.350	-0.350	0.000	0.000	0.000	0.000
13	A	26	PRO	0	0.003	0.004	23.043	0.387	0.387	0.000	0.000	0.000	0.000
14	A	27	PRO	0	-0.005	-0.008	18.996	-0.358	-0.358	0.000	0.000	0.000	0.000
15	A	28	LEU	0	-0.063	-0.020	21.713	-0.347	-0.347	0.000	0.000	0.000	0.000
16	A	29	TYR	0	-0.052	-0.066	15.972	-0.083	-0.083	0.000	0.000	0.000	0.000
17	A	30	GLU	-1	-0.806	-0.892	15.566	16.395	16.395	0.000	0.000	0.000	0.000
18	A	31	ARG	1	0.851	0.951	12.841	-17.369	-17.369	0.000	0.000	0.000	0.000
19	A	32	GLU	-1	-0.800	-0.880	7.867	24.743	24.743	0.000	0.000	0.000	0.000
20	A	33	ALA	0	-0.043	-0.016	7.467	-1.270	-1.270	0.000	0.000	0.000	0.000
21	A	34	GLN	0	-0.033	-0.030	4.190	2.720	2.912	-0.001	-0.041	-0.150	0.000
22	A	35	GLY	0	-0.023	-0.012	4.398	2.147	2.257	-0.001	-0.019	-0.090	0.000
23	A	36	SER	0	-0.024	-0.046	5.042	-1.012	-1.012	0.000	0.000	0.000	0.000
24	A	37	ASN	0	-0.047	-0.021	5.641	3.058	3.058	0.000	0.000	0.000	0.000
25	A	38	HIS	0	0.047	0.030	7.348	4.517	4.517	0.000	0.000	0.000	0.000
26	A	39	ASP	-1	-0.818	-0.878	5.547	33.434	33.434	0.000	0.000	0.000	0.000
27	A	40	ASN	0	-0.087	-0.072	8.619	-3.805	-3.805	0.000	0.000	0.000	0.000
28	A	41	ALA	0	-0.023	-0.013	9.253	0.827	0.827	0.000	0.000	0.000	0.000
29	A	42	GLU	-1	-0.836	-0.915	8.055	21.453	21.453	0.000	0.000	0.000	0.000
30	A	43	LEU	0	0.021	0.016	2.584	-0.232	0.463	0.357	-0.219	-0.833	-0.001
31	A	44	GLY	0	0.035	0.042	6.462	0.252	0.252	0.000	0.000	0.000	0.000
32	A	45	MET	0	0.007	0.024	7.790	1.448	1.448	0.000	0.000	0.000	0.000
33	A	46	ILE	0	-0.038	0.004	8.982	-2.790	-2.790	0.000	0.000	0.000	0.000
34	A	47	LYS	1	0.931	0.948	12.187	-16.593	-16.593	0.000	0.000	0.000	0.000
35	A	48	PRO	0	0.088	0.027	15.350	-0.359	-0.359	0.000	0.000	0.000	0.000
36	A	49	ASP	-1	-0.837	-0.917	18.085	14.587	14.587	0.000	0.000	0.000	0.000
37	A	50	GLN	0	-0.027	-0.006	14.868	0.116	0.116	0.000	0.000	0.000	0.000
38	A	51	LEU	0	0.054	0.030	15.627	-0.387	-0.387	0.000	0.000	0.000	0.000
39	A	52	ALA	0	0.022	0.012	17.785	-0.535	-0.535	0.000	0.000	0.000	0.000
40	A	53	SER	0	-0.054	-0.041	21.209	-0.906	-0.906	0.000	0.000	0.000	0.000
41	A	54	LEU	0	0.050	0.041	16.915	-0.591	-0.591	0.000	0.000	0.000	0.000
42	A	55	ASN	0	0.062	0.021	20.722	-0.249	-0.249	0.000	0.000	0.000	0.000
43	A	56	GLN	0	-0.070	-0.046	22.642	-0.278	-0.278	0.000	0.000	0.000	0.000
44	A	57	ALA	0	-0.042	-0.001	23.541	-0.471	-0.471	0.000	0.000	0.000	0.000
45	A	58	LEU	0	0.035	0.017	20.800	-0.386	-0.386	0.000	0.000	0.000	0.000
46	A	59	THR	0	-0.027	-0.015	25.266	-0.433	-0.433	0.000	0.000	0.000	0.000
47	A	60	ASP	-1	-0.898	-0.956	27.975	10.134	10.134	0.000	0.000	0.000	0.000
48	A	61	SER	0	-0.049	-0.028	27.964	-0.314	-0.314	0.000	0.000	0.000	0.000
49	A	62	TYR	0	-0.046	-0.006	30.069	-0.260	-0.260	0.000	0.000	0.000	0.000
50	A	63	THR	0	0.039	0.003	33.047	-0.283	-0.283	0.000	0.000	0.000	0.000
51	A	64	THR	0	0.027	-0.003	36.629	-0.026	-0.026	0.000	0.000	0.000	0.000
52	A	65	ARG	1	0.937	0.970	39.252	-7.173	-7.173	0.000	0.000	0.000	0.000
53	A	66	ASP	-1	-0.787	-0.887	36.312	8.609	8.609	0.000	0.000	0.000	0.000
54	A	67	THR	0	0.045	0.019	36.932	0.177	0.177	0.000	0.000	0.000	0.000
55	A	68	ASN	0	-0.038	-0.029	34.709	0.303	0.303	0.000	0.000	0.000	0.000
56	A	69	SER	0	0.047	0.024	32.582	0.345	0.345	0.000	0.000	0.000	0.000
57	A	70	ILE	0	-0.021	0.001	31.696	0.374	0.374	0.000	0.000	0.000	0.000
58	A	71	LEU	0	-0.014	-0.007	31.371	0.336	0.336	0.000	0.000	0.000	0.000
59	A	72	ARG	1	0.753	0.841	28.629	-9.436	-9.436	0.000	0.000	0.000	0.000
60	A	73	SER	0	0.042	0.024	27.076	0.522	0.522	0.000	0.000	0.000	0.000
61	A	74	ARG	1	0.854	0.929	26.799	-10.079	-10.079	0.000	0.000	0.000	0.000
62	A	75	MET	0	-0.001	0.015	25.397	0.423	0.423	0.000	0.000	0.000	0.000
63	A	76	SER	0	-0.004	-0.002	22.725	0.783	0.783	0.000	0.000	0.000	0.000
64	A	77	VAL	0	-0.019	-0.006	21.880	0.673	0.673	0.000	0.000	0.000	0.000
65	A	78	SER	0	-0.081	-0.064	22.313	0.544	0.544	0.000	0.000	0.000	0.000
66	A	79	TYR	0	-0.038	-0.022	15.326	0.273	0.273	0.000	0.000	0.000	0.000
67	A	80	LEU	0	0.025	0.009	16.663	0.927	0.927	0.000	0.000	0.000	0.000
68	A	81	LYS	1	0.910	0.954	17.436	-12.582	-12.582	0.000	0.000	0.000	0.000
69	A	82	GLY	0	-0.034	-0.006	17.704	-0.121	-0.121	0.000	0.000	0.000	0.000
70	A	83	TYR	0	-0.058	-0.036	11.692	0.230	0.230	0.000	0.000	0.000	0.000
71	A	84	THR	0	-0.030	-0.028	12.233	-1.249	-1.249	0.000	0.000	0.000	0.000
72	A	85	TYR	0	0.005	-0.021	12.437	1.184	1.184	0.000	0.000	0.000	0.000
73	A	86	GLU	-1	-0.847	-0.914	9.124	29.627	29.627	0.000	0.000	0.000	0.000
74	A	87	ASP	-1	-0.820	-0.851	7.919	37.851	37.851	0.000	0.000	0.000	0.000
75	A	88	ILE	0	-0.049	-0.027	9.013	-1.244	-1.244	0.000	0.000	0.000	0.000
76	A	89	LEU	0	0.024	0.019	3.117	-2.267	-1.674	0.058	-0.167	-0.484	0.000
77	A	90	ILE	0	-0.055	-0.043	7.267	-3.199	-3.199	0.000	0.000	0.000	0.000
78	A	91	VAL	0	0.039	0.025	6.193	0.597	0.597	0.000	0.000	0.000	0.000
79	A	92	ARG	1	0.836	0.908	8.457	-21.598	-21.598	0.000	0.000	0.000	0.000
80	A	93	PHE	0	0.036	0.007	9.503	0.177	0.177	0.000	0.000	0.000	0.000
81	A	94	ARG	1	0.875	0.928	12.523	-18.496	-18.496	0.000	0.000	0.000	0.000
82	A	95	PRO	0	0.064	0.056	15.241	0.132	0.132	0.000	0.000	0.000	0.000
83	A	96	GLU	-1	-0.759	-0.841	18.560	12.965	12.965	0.000	0.000	0.000	0.000
84	A	97	SER	0	0.025	0.015	17.982	0.961	0.961	0.000	0.000	0.000	0.000
85	A	98	GLU	-1	-0.886	-0.954	13.615	17.830	17.830	0.000	0.000	0.000	0.000
86	A	99	ILE	0	-0.006	0.004	17.772	-0.307	-0.307	0.000	0.000	0.000	0.000
87	A	100	TYR	0	-0.096	-0.085	20.660	-0.071	-0.071	0.000	0.000	0.000	0.000
88	A	101	TRP	0	0.016	0.032	24.394	-0.108	-0.108	0.000	0.000	0.000	0.000
89	A	102	PRO	0	-0.069	-0.038	26.715	-0.243	-0.243	0.000	0.000	0.000	0.000
90	A	103	ILE	0	0.054	-0.005	23.697	-0.334	-0.334	0.000	0.000	0.000	0.000
91	A	104	SER	0	-0.023	-0.044	27.485	-0.131	-0.131	0.000	0.000	0.000	0.000
92	A	105	GLN	0	-0.012	-0.010	27.364	0.285	0.285	0.000	0.000	0.000	0.000
93	A	106	ASP	-1	-0.756	-0.852	25.332	11.151	11.151	0.000	0.000	0.000	0.000
94	A	107	SER	0	-0.024	-0.030	27.879	-0.095	-0.095	0.000	0.000	0.000	0.000
95	A	108	ARG	1	0.921	0.971	31.150	-8.799	-8.799	0.000	0.000	0.000	0.000
96	A	109	ASN	0	0.026	-0.006	32.507	-0.030	-0.030	0.000	0.000	0.000	0.000
97	A	110	ALA	0	0.028	0.024	33.057	-0.158	-0.158	0.000	0.000	0.000	0.000
98	A	111	MET	0	0.004	0.014	28.228	-0.030	-0.030	0.000	0.000	0.000	0.000
99	A	112	ILE	0	-0.024	-0.016	32.870	-0.144	-0.144	0.000	0.000	0.000	0.000
100	A	113	ASP	-1	-0.792	-0.861	35.761	7.427	7.427	0.000	0.000	0.000	0.000
101	A	114	LYS	1	0.945	0.994	31.236	-9.590	-9.590	0.000	0.000	0.000	0.000
102	A	115	LEU	0	-0.028	-0.010	32.569	-0.077	-0.077	0.000	0.000	0.000	0.000
103	A	116	SER	0	0.009	0.029	36.288	-0.199	-0.199	0.000	0.000	0.000	0.000
104	A	117	ARG	1	0.879	0.931	38.875	-7.603	-7.603	0.000	0.000	0.000	0.000
105	A	118	ASN	0	-0.079	-0.093	36.787	0.088	0.088	0.000	0.000	0.000	0.000
106	A	119	THR	0	0.028	0.005	32.482	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	120	SER	0	-0.012	-0.012	31.655	0.077	0.077	0.000	0.000	0.000	0.000
108	A	121	VAL	0	-0.002	0.014	26.071	-0.171	-0.171	0.000	0.000	0.000	0.000
109	A	122	ASN	0	0.031	0.016	25.230	0.075	0.075	0.000	0.000	0.000	0.000
110	A	123	PHE	0	0.011	0.004	19.415	0.141	0.141	0.000	0.000	0.000	0.000
111	A	124	GLU	-1	-0.780	-0.897	17.655	13.428	13.428	0.000	0.000	0.000	0.000
112	A	125	VAL	0	-0.044	-0.016	13.706	0.127	0.127	0.000	0.000	0.000	0.000
113	A	126	SER	0	0.061	0.027	10.964	-0.281	-0.281	0.000	0.000	0.000	0.000
114	A	127	LEU	0	-0.092	-0.053	8.986	-0.850	-0.850	0.000	0.000	0.000	0.000
115	A	128	GLU	-1	-0.856	-0.930	5.582	37.604	37.604	0.000	0.000	0.000	0.000
116	A	129	PHE	0	-0.063	-0.054	4.228	-4.772	-4.460	0.000	-0.046	-0.266	0.000
117	A	130	THR	0	0.045	0.015	1.771	-17.054	-17.853	15.633	-7.883	-6.951	0.055
118	A	131	ARG	1	0.822	0.901	1.823	-140.936	-146.344	25.755	-7.843	-12.505	0.123
119	A	132	PRO	0	-0.026	-0.017	4.442	-1.368	-1.220	0.000	-0.041	-0.108	0.000
120	A	133	TYR	0	-0.021	-0.025	7.442	-1.490	-1.490	0.000	0.000	0.000	0.000
121	A	134	ASP	-1	-0.880	-0.940	9.033	25.941	25.941	0.000	0.000	0.000	0.000
122	A	135	PRO	0	0.002	0.021	12.580	-1.638	-1.638	0.000	0.000	0.000	0.000
123	A	136	ASN	0	-0.050	-0.043	13.861	1.206	1.206	0.000	0.000	0.000	0.000
124	A	137	GLU	-1	-0.891	-0.936	14.066	20.386	20.386	0.000	0.000	0.000	0.000
125	A	138	ASN	0	-0.072	-0.013	7.884	1.940	1.940	0.000	0.000	0.000	0.000
126	A	139	ALA	0	0.001	-0.003	9.601	-2.957	-2.957	0.000	0.000	0.000	0.000
127	A	140	ALA	0	-0.040	-0.016	10.501	0.562	0.562	0.000	0.000	0.000	0.000
128	A	141	LEU	0	0.068	0.024	7.597	2.436	2.436	0.000	0.000	0.000	0.000
129	A	142	LYS	1	0.915	0.969	7.183	-17.733	-17.733	0.000	0.000	0.000	0.000
130	A	143	HIS	1	0.860	0.944	7.336	-35.071	-35.071	0.000	0.000	0.000	0.000
131	A	144	SER	0	0.015	-0.012	9.895	1.023	1.023	0.000	0.000	0.000	0.000
132	A	145	LYS	1	0.838	0.919	12.563	-16.981	-16.981	0.000	0.000	0.000	0.000
133	A	146	SER	0	0.014	0.016	15.484	0.620	0.620	0.000	0.000	0.000	0.000
134	A	147	TRP	0	-0.004	-0.018	14.129	-0.232	-0.232	0.000	0.000	0.000	0.000
135	A	148	LEU	0	0.020	0.019	20.653	-0.167	-0.167	0.000	0.000	0.000	0.000
136	A	149	VAL	0	0.030	0.006	24.046	-0.209	-0.209	0.000	0.000	0.000	0.000
137	A	150	PRO	0	-0.035	-0.018	26.647	-0.204	-0.204	0.000	0.000	0.000	0.000
138	A	151	ILE	0	-0.004	0.008	29.464	-0.130	-0.130	0.000	0.000	0.000	0.000
139	A	152	SER	0	0.041	0.018	32.032	-0.257	-0.257	0.000	0.000	0.000	0.000
140	A	153	LEU	0	0.031	0.009	35.466	0.010	0.010	0.000	0.000	0.000	0.000
141	A	154	ASP	-1	-0.824	-0.889	38.530	7.293	7.293	0.000	0.000	0.000	0.000
142	A	155	MET	0	0.049	0.010	38.819	0.212	0.212	0.000	0.000	0.000	0.000
143	A	156	THR	0	-0.039	-0.027	40.503	-0.019	-0.019	0.000	0.000	0.000	0.000
144	A	157	ILE	0	-0.055	-0.033	33.941	0.091	0.091	0.000	0.000	0.000	0.000
145	A	158	ARG	1	0.793	0.879	35.120	-8.181	-8.181	0.000	0.000	0.000	0.000
146	A	159	ALA	0	-0.001	0.014	36.703	0.091	0.091	0.000	0.000	0.000	0.000
147	A	160	LYS	1	0.961	0.976	36.027	-8.141	-8.141	0.000	0.000	0.000	0.000
148	A	161	ILE	0	0.062	0.029	31.075	0.090	0.090	0.000	0.000	0.000	0.000
149	A	162	GLN	0	-0.022	-0.015	33.402	0.005	0.005	0.000	0.000	0.000	0.000
150	A	163	SER	0	-0.051	-0.029	35.587	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	164	ALA	0	0.038	0.025	31.919	-0.033	-0.033	0.000	0.000	0.000	0.000
152	A	165	LEU	0	0.015	0.014	29.438	0.105	0.105	0.000	0.000	0.000	0.000
153	A	166	ARG	1	0.900	0.947	32.693	-7.633	-7.633	0.000	0.000	0.000	0.000
154	A	167	GLY	0	-0.039	-0.016	33.697	-0.155	-0.155	0.000	0.000	0.000	0.000
155	A	168	ASP	-1	-0.900	-0.940	34.736	7.572	7.572	0.000	0.000	0.000	0.000
156	A	169	PRO	0	0.057	0.019	34.632	0.224	0.224	0.000	0.000	0.000	0.000
157	A	170	GLY	0	0.019	0.028	34.369	-0.181	-0.181	0.000	0.000	0.000	0.000
158	A	171	HIS	1	0.773	0.880	34.258	-8.108	-8.108	0.000	0.000	0.000	0.000
159	A	172	PRO	0	0.030	0.020	30.027	0.127	0.127	0.000	0.000	0.000	0.000
160	A	173	ILE	0	-0.045	-0.017	27.792	-0.272	-0.272	0.000	0.000	0.000	0.000
161	A	174	LEU	0	-0.009	0.005	27.524	0.311	0.311	0.000	0.000	0.000	0.000
162	A	175	ILE	0	-0.014	-0.012	23.801	-0.297	-0.297	0.000	0.000	0.000	0.000
163	A	176	PRO	0	0.028	0.031	24.977	0.496	0.496	0.000	0.000	0.000	0.000
164	A	177	GLN	0	-0.053	-0.041	24.495	-0.293	-0.293	0.000	0.000	0.000	0.000
165	A	178	SER	0	-0.010	-0.014	21.966	0.189	0.189	0.000	0.000	0.000	0.000
166	A	179	ILE	0	0.011	0.004	15.209	0.553	0.553	0.000	0.000	0.000	0.000
167	A	180	PRO	0	-0.022	0.016	15.514	-0.606	-0.606	0.000	0.000	0.000	0.000
168	A	181	ALA	0	0.057	0.023	15.933	0.790	0.790	0.000	0.000	0.000	0.000
169	A	182	PHE	0	-0.045	-0.022	14.309	0.754	0.754	0.000	0.000	0.000	0.000
170	A	183	ILE	0	-0.006	-0.009	10.627	-1.361	-1.361	0.000	0.000	0.000	0.000
171	A	184	GLN	0	0.023	0.019	11.703	0.017	0.017	0.000	0.000	0.000	0.000
172	A	185	VAL	0	0.007	-0.006	6.456	-1.622	-1.622	0.000	0.000	0.000	0.000
173	A	186	PRO	0	0.036	0.043	9.401	1.485	1.485	0.000	0.000	0.000	0.000
174	A	187	ASN	0	-0.004	-0.026	10.107	3.211	3.211	0.000	0.000	0.000	0.000
175	A	188	GLN	0	-0.032	-0.028	11.261	0.043	0.043	0.000	0.000	0.000	0.000
176	A	189	GLY	0	0.013	0.008	14.189	-0.423	-0.423	0.000	0.000	0.000	0.000
177	A	190	GLU	-1	-0.858	-0.909	12.781	18.243	18.243	0.000	0.000	0.000	0.000
178	A	191	LEU	0	-0.003	0.003	9.709	0.026	0.026	0.000	0.000	0.000	0.000
179	A	192	THR	0	0.000	0.002	13.389	-1.497	-1.497	0.000	0.000	0.000	0.000
180	A	193	LEU	0	-0.010	-0.015	15.047	0.614	0.614	0.000	0.000	0.000	0.000
181	A	194	PRO	0	0.080	0.060	15.921	-0.422	-0.422	0.000	0.000	0.000	0.000
182	A	195	THR	0	-0.022	-0.028	18.234	-0.561	-0.561	0.000	0.000	0.000	0.000
183	A	196	SER	0	0.018	0.010	21.914	-0.632	-0.632	0.000	0.000	0.000	0.000
184	A	197	ILE	0	0.069	0.032	18.186	-0.576	-0.576	0.000	0.000	0.000	0.000
185	A	198	GLY	0	0.007	0.004	21.815	-0.375	-0.375	0.000	0.000	0.000	0.000
186	A	199	ASN	0	-0.035	-0.037	23.136	-0.586	-0.586	0.000	0.000	0.000	0.000
187	A	200	THR	0	0.002	0.007	24.812	-0.580	-0.580	0.000	0.000	0.000	0.000
188	A	201	ILE	0	-0.042	0.001	21.284	-0.380	-0.380	0.000	0.000	0.000	0.000
189	A	202	ILE	0	-0.090	-0.031	25.914	-0.350	-0.350	0.000	0.000	0.000	0.000
190	A	203	ASN	0	-0.083	-0.038	28.603	-0.174	-0.174	0.000	0.000	0.000	0.000
191	A	204	ASP	-1	-0.767	-0.852	28.316	9.747	9.747	0.000	0.000	0.000	0.000
192	A	220	ALA	0	0.052	0.053	22.505	0.096	0.096	0.000	0.000	0.000	0.000
193	A	221	ARG	1	0.887	0.916	23.758	-11.660	-11.660	0.000	0.000	0.000	0.000
194	A	222	ALA	0	0.011	-0.010	25.196	0.152	0.152	0.000	0.000	0.000	0.000
195	A	223	TRP	0	0.029	0.020	18.287	-0.268	-0.268	0.000	0.000	0.000	0.000
196	A	224	PHE	0	-0.041	-0.018	19.816	0.487	0.487	0.000	0.000	0.000	0.000
197	A	225	ASP	-1	-0.763	-0.867	19.903	13.682	13.682	0.000	0.000	0.000	0.000
198	A	226	SER	0	-0.028	-0.006	22.168	-0.131	-0.131	0.000	0.000	0.000	0.000
199	A	227	LEU	0	0.022	0.004	19.203	0.151	0.151	0.000	0.000	0.000	0.000
200	A	228	THR	0	0.011	0.002	23.317	-0.655	-0.655	0.000	0.000	0.000	0.000
201	A	229	LEU	0	-0.023	0.000	22.237	0.275	0.275	0.000	0.000	0.000	0.000
202	A	230	ASN	0	0.051	0.006	25.723	-0.774	-0.774	0.000	0.000	0.000	0.000
203	A	231	LEU	0	-0.003	0.009	26.825	0.293	0.293	0.000	0.000	0.000	0.000
204	A	232	GLU	-1	-0.825	-0.926	26.973	9.785	9.785	0.000	0.000	0.000	0.000
205	A	233	GLN	0	-0.062	-0.036	28.657	0.148	0.148	0.000	0.000	0.000	0.000
206	A	234	GLY	0	0.005	0.007	29.618	0.208	0.208	0.000	0.000	0.000	0.000
207	A	235	LYS	1	0.866	0.935	26.178	-10.200	-10.200	0.000	0.000	0.000	0.000
208	A	236	SER	0	0.035	0.020	31.746	0.000	0.000	0.000	0.000	0.000	0.000
209	A	237	GLN	0	0.018	-0.009	30.921	-0.262	-0.262	0.000	0.000	0.000	0.000
210	A	238	ASN	0	-0.050	-0.020	32.320	0.057	0.057	0.000	0.000	0.000	0.000
211	A	239	GLU	-1	-0.801	-0.854	27.794	9.900	9.900	0.000	0.000	0.000	0.000
212	A	240	LYS	1	0.835	0.938	27.924	-10.058	-10.058	0.000	0.000	0.000	0.000
213	A	241	MET	0	0.055	0.040	22.415	-0.066	-0.066	0.000	0.000	0.000	0.000
214	A	242	TRP	0	-0.001	-0.010	23.575	-0.389	-0.389	0.000	0.000	0.000	0.000
215	A	243	ILE	0	-0.046	-0.033	22.078	0.529	0.529	0.000	0.000	0.000	0.000
216	A	244	ALA	0	0.012	0.007	19.769	-0.447	-0.447	0.000	0.000	0.000	0.000
217	A	245	THR	0	-0.014	-0.002	20.963	0.225	0.225	0.000	0.000	0.000	0.000
218	A	246	SER	0	-0.011	-0.017	19.787	-0.058	-0.058	0.000	0.000	0.000	0.000
219	A	247	GLU	-1	-0.989	-0.985	22.056	10.571	10.571	0.000	0.000	0.000	0.000
220	A	248	HIS	1	0.820	0.887	19.377	-13.608	-13.608	0.000	0.000	0.000	0.000
221	A	249	PRO	0	0.002	0.023	23.930	-0.454	-0.454	0.000	0.000	0.000	0.000
222	A	250	GLY	0	-0.009	-0.010	26.897	0.112	0.112	0.000	0.000	0.000	0.000
223	A	251	ASP	-1	-0.806	-0.903	29.044	10.169	10.169	0.000	0.000	0.000	0.000
224	A	252	GLN	0	0.062	0.021	24.330	0.673	0.673	0.000	0.000	0.000	0.000
225	A	253	ASN	0	-0.148	-0.087	24.971	0.633	0.633	0.000	0.000	0.000	0.000
226	A	254	ALA	0	0.026	0.027	25.521	-0.081	-0.081	0.000	0.000	0.000	0.000
227	A	255	LYS	1	0.879	0.926	24.405	-11.668	-11.668	0.000	0.000	0.000	0.000
228	A	256	LEU	0	0.019	0.003	22.440	0.460	0.460	0.000	0.000	0.000	0.000
229	A	257	TRP	0	-0.014	0.006	19.868	1.143	1.143	0.000	0.000	0.000	0.000
230	A	258	ILE	0	0.030	0.024	14.904	-0.398	-0.398	0.000	0.000	0.000	0.000
231	A	259	LYS	1	0.951	0.984	17.649	-11.624	-11.624	0.000	0.000	0.000	0.000
232	A	260	THR	0	0.005	-0.002	16.675	0.887	0.887	0.000	0.000	0.000	0.000
233	A	261	ALA	0	-0.016	-0.012	16.692	-0.661	-0.661	0.000	0.000	0.000	0.000
234	A	262	ASN	0	-0.003	-0.015	18.245	0.386	0.386	0.000	0.000	0.000	0.000
235	A	263	THR	0	-0.005	0.001	16.483	0.135	0.135	0.000	0.000	0.000	0.000
236	A	264	THR	0	0.021	-0.008	18.290	-0.512	-0.512	0.000	0.000	0.000	0.000
237	A	265	TYR	0	-0.042	-0.045	16.252	-0.254	-0.254	0.000	0.000	0.000	0.000
238	A	266	SER	0	-0.043	-0.042	21.028	-0.286	-0.286	0.000	0.000	0.000	0.000
239	A	267	GLY	0	0.021	0.032	22.036	-0.406	-0.406	0.000	0.000	0.000	0.000
240	A	268	ARG	1	0.831	0.911	21.264	-11.792	-11.792	0.000	0.000	0.000	0.000
241	A	269	PRO	0	-0.011	-0.011	20.049	0.512	0.512	0.000	0.000	0.000	0.000
242	A	270	TYR	0	0.003	-0.001	12.794	-0.280	-0.280	0.000	0.000	0.000	0.000
243	A	271	LEU	0	0.031	0.034	15.538	-0.363	-0.363	0.000	0.000	0.000	0.000
244	A	272	GLN	0	-0.009	-0.015	12.765	0.975	0.975	0.000	0.000	0.000	0.000
245	A	273	VAL	0	-0.015	0.000	10.948	-0.988	-0.988	0.000	0.000	0.000	0.000
246	A	274	VAL	0	-0.040	-0.015	10.437	1.444	1.444	0.000	0.000	0.000	0.000
247	A	275	GLY	0	0.037	0.018	8.663	-1.468	-1.468	0.000	0.000	0.000	0.000
248	A	276	PHE	0	-0.040	-0.028	9.260	1.072	1.072	0.000	0.000	0.000	0.000
249	A	277	ILE	0	0.028	0.006	4.889	-1.252	-1.136	-0.001	-0.002	-0.113	0.000
250	A	278	ASP	-1	-0.789	-0.874	8.192	22.284	22.284	0.000	0.000	0.000	0.000
251	A	279	ARG	1	0.785	0.862	9.184	-31.693	-31.693	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:GLU)