FMO DATABASE

FMODB ID: N1M1Q

Calculation Name: 4PKX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	251
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3257290.090408
FMO2-HF: Nuclear repulsion	3158170.301848
FMO2-HF: Total energy	-99119.78856
FMO2-MP2: Total energy	-99412.117852

3D Structure Molmil

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.
-16.514	-3.279	14.05	-10.726	-16.558	0.06

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 : -0.912 / q_NPA : -0.960

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	0.085	0.052	3.772	0.378	3.371	-0.023	-1.377	-1.593	0.006
4	A	17	THR	0	-0.074	-0.039	5.687	-3.239	-3.239	0.000	0.000	0.000	0.000
5	A	18	LEU	0	0.007	0.024	9.446	-0.064	-0.064	0.000	0.000	0.000	0.000
6	A	19	ARG	1	0.826	0.903	12.398	-19.909	-19.909	0.000	0.000	0.000	0.000
7	A	20	ILE	0	0.039	0.035	16.001	-0.058	-0.058	0.000	0.000	0.000	0.000
8	A	21	SER	0	0.005	-0.010	19.370	-0.257	-0.257	0.000	0.000	0.000	0.000
9	A	22	ILE	0	0.012	0.021	22.458	-0.169	-0.169	0.000	0.000	0.000	0.000
10	A	23	GLU	-1	-0.911	-0.989	24.241	11.828	11.828	0.000	0.000	0.000	0.000
11	A	24	GLY	0	-0.055	-0.022	24.337	-0.493	-0.493	0.000	0.000	0.000	0.000
12	A	25	TYR	0	-0.065	-0.039	25.349	-0.398	-0.398	0.000	0.000	0.000	0.000
13	A	26	PRO	0	-0.004	0.001	22.596	0.429	0.429	0.000	0.000	0.000	0.000
14	A	27	PRO	0	-0.012	-0.005	18.495	-0.375	-0.375	0.000	0.000	0.000	0.000
15	A	28	LEU	0	-0.057	-0.017	21.133	-0.380	-0.380	0.000	0.000	0.000	0.000
16	A	29	TYR	0	-0.045	-0.056	15.248	-0.035	-0.035	0.000	0.000	0.000	0.000
17	A	30	GLU	-1	-0.814	-0.908	15.056	16.604	16.604	0.000	0.000	0.000	0.000
18	A	31	ARG	1	0.904	0.960	12.561	-18.077	-18.077	0.000	0.000	0.000	0.000
19	A	32	GLU	-1	-0.923	-0.965	7.770	25.822	25.822	0.000	0.000	0.000	0.000
20	A	33	ALA	0	-0.022	-0.007	6.690	-1.526	-1.526	0.000	0.000	0.000	0.000
21	A	34	GLN	0	-0.007	0.002	3.937	3.038	3.236	-0.001	-0.047	-0.150	0.000
22	A	35	GLY	0	-0.030	-0.021	4.711	2.861	2.906	-0.001	-0.014	-0.030	0.000
23	A	36	SER	0	-0.044	-0.052	5.741	-1.196	-1.196	0.000	0.000	0.000	0.000
24	A	37	ASN	0	-0.033	-0.018	6.505	-0.147	-0.147	0.000	0.000	0.000	0.000
25	A	38	HIS	0	0.040	0.034	7.816	3.371	3.371	0.000	0.000	0.000	0.000
26	A	39	ASP	-1	-0.797	-0.885	5.984	32.662	32.662	0.000	0.000	0.000	0.000
27	A	40	ASN	0	-0.096	-0.059	8.479	-3.885	-3.885	0.000	0.000	0.000	0.000
28	A	41	ALA	0	-0.034	-0.023	9.461	1.143	1.143	0.000	0.000	0.000	0.000
29	A	42	GLU	-1	-0.866	-0.950	8.479	22.843	22.843	0.000	0.000	0.000	0.000
30	A	43	LEU	0	0.022	0.023	2.123	1.095	0.768	2.254	-0.466	-1.461	-0.002
31	A	44	GLY	0	0.026	0.036	6.160	-0.479	-0.479	0.000	0.000	0.000	0.000
32	A	45	MET	0	0.015	0.026	7.812	1.762	1.762	0.000	0.000	0.000	0.000
33	A	46	ILE	0	-0.026	0.016	9.342	-3.129	-3.129	0.000	0.000	0.000	0.000
34	A	47	LYS	1	0.958	0.968	12.464	-18.136	-18.136	0.000	0.000	0.000	0.000
35	A	48	PRO	0	0.092	0.029	15.628	-0.271	-0.271	0.000	0.000	0.000	0.000
36	A	49	ASP	-1	-0.860	-0.931	18.283	13.952	13.952	0.000	0.000	0.000	0.000
37	A	50	GLN	0	-0.064	-0.032	14.737	0.429	0.429	0.000	0.000	0.000	0.000
38	A	51	LEU	0	0.056	0.027	15.403	-0.336	-0.336	0.000	0.000	0.000	0.000
39	A	52	ALA	0	0.037	0.017	17.631	-0.551	-0.551	0.000	0.000	0.000	0.000
40	A	53	SER	0	-0.037	-0.036	21.227	-0.957	-0.957	0.000	0.000	0.000	0.000
41	A	54	LEU	0	0.037	0.036	16.337	-0.673	-0.673	0.000	0.000	0.000	0.000
42	A	55	ASN	0	0.072	0.024	20.324	-0.173	-0.173	0.000	0.000	0.000	0.000
43	A	56	GLN	0	-0.046	-0.027	22.039	-0.230	-0.230	0.000	0.000	0.000	0.000
44	A	57	ALA	0	-0.027	0.001	23.083	-0.490	-0.490	0.000	0.000	0.000	0.000
45	A	58	LEU	0	0.020	0.013	19.800	-0.419	-0.419	0.000	0.000	0.000	0.000
46	A	59	THR	0	-0.032	-0.015	24.430	-0.463	-0.463	0.000	0.000	0.000	0.000
47	A	60	ASP	-1	-0.938	-0.981	27.152	10.469	10.469	0.000	0.000	0.000	0.000
48	A	61	SER	0	-0.065	-0.036	27.126	-0.318	-0.318	0.000	0.000	0.000	0.000
49	A	62	TYR	0	-0.039	-0.002	29.239	-0.297	-0.297	0.000	0.000	0.000	0.000
50	A	63	THR	0	0.046	0.013	32.062	-0.224	-0.224	0.000	0.000	0.000	0.000
51	A	64	THR	0	0.020	-0.015	35.669	-0.034	-0.034	0.000	0.000	0.000	0.000
52	A	65	ARG	1	0.932	0.969	38.246	-7.383	-7.383	0.000	0.000	0.000	0.000
53	A	66	ASP	-1	-0.853	-0.922	35.897	8.790	8.790	0.000	0.000	0.000	0.000
54	A	67	THR	0	0.063	0.020	35.753	0.228	0.228	0.000	0.000	0.000	0.000
55	A	68	ASN	0	0.014	0.003	33.468	0.327	0.327	0.000	0.000	0.000	0.000
56	A	69	SER	0	0.014	0.010	31.352	0.369	0.369	0.000	0.000	0.000	0.000
57	A	70	ILE	0	-0.003	0.002	30.523	0.398	0.398	0.000	0.000	0.000	0.000
58	A	71	LEU	0	-0.031	-0.018	30.348	0.356	0.356	0.000	0.000	0.000	0.000
59	A	72	ARG	1	0.802	0.898	27.513	-9.809	-9.809	0.000	0.000	0.000	0.000
60	A	73	SER	0	0.058	0.033	25.972	0.541	0.541	0.000	0.000	0.000	0.000
61	A	74	ARG	1	0.877	0.946	25.747	-10.390	-10.390	0.000	0.000	0.000	0.000
62	A	75	MET	0	-0.005	-0.002	24.478	0.432	0.432	0.000	0.000	0.000	0.000
63	A	76	SER	0	0.021	0.026	21.670	0.868	0.868	0.000	0.000	0.000	0.000
64	A	77	VAL	0	-0.015	-0.001	20.888	0.728	0.728	0.000	0.000	0.000	0.000
65	A	78	SER	0	-0.086	-0.053	21.496	0.584	0.584	0.000	0.000	0.000	0.000
66	A	79	TYR	0	-0.005	0.004	14.452	0.401	0.401	0.000	0.000	0.000	0.000
67	A	80	LEU	0	0.019	0.004	15.778	1.014	1.014	0.000	0.000	0.000	0.000
68	A	81	LYS	1	0.908	0.953	16.730	-12.897	-12.897	0.000	0.000	0.000	0.000
69	A	82	GLY	0	-0.034	-0.006	17.317	-0.211	-0.211	0.000	0.000	0.000	0.000
70	A	83	TYR	0	-0.062	-0.029	11.138	0.056	0.056	0.000	0.000	0.000	0.000
71	A	84	THR	0	-0.002	0.004	12.264	-1.017	-1.017	0.000	0.000	0.000	0.000
72	A	85	TYR	0	-0.017	-0.031	12.015	1.166	1.166	0.000	0.000	0.000	0.000
73	A	86	GLU	-1	-0.930	-0.974	9.046	28.505	28.505	0.000	0.000	0.000	0.000
74	A	87	ASP	-1	-0.814	-0.856	7.567	38.335	38.335	0.000	0.000	0.000	0.000
75	A	88	ILE	0	-0.042	-0.026	8.568	-0.829	-0.829	0.000	0.000	0.000	0.000
76	A	89	LEU	0	0.013	0.015	2.728	-6.205	-4.471	1.040	-1.083	-1.691	0.013
77	A	90	ILE	0	-0.052	-0.039	7.154	-3.754	-3.754	0.000	0.000	0.000	0.000
78	A	91	VAL	0	0.043	0.023	5.728	0.584	0.584	0.000	0.000	0.000	0.000
79	A	92	ARG	1	0.830	0.893	7.915	-23.919	-23.919	0.000	0.000	0.000	0.000
80	A	93	PHE	0	0.023	0.007	8.940	0.158	0.158	0.000	0.000	0.000	0.000
81	A	94	ARG	1	0.883	0.945	12.054	-19.389	-19.389	0.000	0.000	0.000	0.000
82	A	95	PRO	0	0.058	0.047	14.941	0.132	0.132	0.000	0.000	0.000	0.000
83	A	96	GLU	-1	-0.739	-0.844	18.053	13.708	13.708	0.000	0.000	0.000	0.000
84	A	97	SER	0	0.026	0.029	17.823	1.106	1.106	0.000	0.000	0.000	0.000
85	A	98	GLU	-1	-0.960	-0.989	13.889	17.960	17.960	0.000	0.000	0.000	0.000
86	A	99	ILE	0	0.008	0.008	17.654	-0.407	-0.407	0.000	0.000	0.000	0.000
87	A	100	TYR	0	-0.060	-0.043	20.724	-0.059	-0.059	0.000	0.000	0.000	0.000
88	A	101	TRP	0	0.019	0.028	24.453	-0.120	-0.120	0.000	0.000	0.000	0.000
89	A	102	PRO	0	-0.078	-0.043	26.603	-0.255	-0.255	0.000	0.000	0.000	0.000
90	A	103	ILE	0	0.052	0.000	24.010	-0.372	-0.372	0.000	0.000	0.000	0.000
91	A	104	SER	0	-0.055	-0.066	28.182	0.001	0.001	0.000	0.000	0.000	0.000
92	A	105	GLN	0	-0.019	0.001	27.403	0.215	0.215	0.000	0.000	0.000	0.000
93	A	106	ASP	-1	-0.738	-0.848	25.485	11.433	11.433	0.000	0.000	0.000	0.000
94	A	107	SER	0	-0.015	-0.031	27.629	-0.098	-0.098	0.000	0.000	0.000	0.000
95	A	108	ARG	1	0.961	0.989	30.691	-9.021	-9.021	0.000	0.000	0.000	0.000
96	A	109	ASN	0	0.011	-0.010	31.927	-0.117	-0.117	0.000	0.000	0.000	0.000
97	A	110	ALA	0	0.035	0.026	32.457	-0.163	-0.163	0.000	0.000	0.000	0.000
98	A	111	MET	0	0.007	0.014	28.013	-0.030	-0.030	0.000	0.000	0.000	0.000
99	A	112	ILE	0	-0.018	-0.010	32.317	-0.131	-0.131	0.000	0.000	0.000	0.000
100	A	113	ASP	-1	-0.798	-0.873	35.202	7.578	7.578	0.000	0.000	0.000	0.000
101	A	114	LYS	1	0.949	1.016	31.136	-9.774	-9.774	0.000	0.000	0.000	0.000
102	A	115	LEU	0	-0.018	-0.005	32.021	-0.084	-0.084	0.000	0.000	0.000	0.000
103	A	116	SER	0	0.007	0.004	35.775	-0.193	-0.193	0.000	0.000	0.000	0.000
104	A	117	ARG	1	0.872	0.933	38.332	-7.786	-7.786	0.000	0.000	0.000	0.000
105	A	118	ASN	0	-0.077	-0.081	36.001	0.177	0.177	0.000	0.000	0.000	0.000
106	A	119	THR	0	0.036	0.017	32.277	0.007	0.007	0.000	0.000	0.000	0.000
107	A	120	SER	0	-0.036	-0.027	31.194	0.055	0.055	0.000	0.000	0.000	0.000
108	A	121	VAL	0	0.024	0.030	25.666	-0.170	-0.170	0.000	0.000	0.000	0.000
109	A	122	ASN	0	0.023	0.014	24.717	0.139	0.139	0.000	0.000	0.000	0.000
110	A	123	PHE	0	0.017	0.011	18.827	0.062	0.062	0.000	0.000	0.000	0.000
111	A	124	GLU	-1	-0.771	-0.888	17.197	14.481	14.481	0.000	0.000	0.000	0.000
112	A	125	VAL	0	-0.042	-0.019	13.274	0.133	0.133	0.000	0.000	0.000	0.000
113	A	126	SER	0	0.067	0.023	10.749	-0.071	-0.071	0.000	0.000	0.000	0.000
114	A	127	LEU	0	-0.102	-0.054	8.569	-1.280	-1.280	0.000	0.000	0.000	0.000
115	A	128	GLU	-1	-0.855	-0.928	4.806	48.572	48.736	-0.001	-0.005	-0.158	0.000
116	A	129	PHE	0	-0.055	-0.048	4.087	-7.203	-6.789	0.000	-0.069	-0.344	0.000
117	A	130	THR	0	0.080	0.036	2.576	-6.846	-0.975	2.381	-3.867	-4.384	0.013
118	A	131	ARG	1	0.929	0.959	2.174	-92.074	-90.278	8.402	-3.735	-6.463	0.030
119	A	132	PRO	0	-0.021	-0.011	4.482	-0.804	-0.695	0.000	-0.026	-0.083	0.000
120	A	133	TYR	0	-0.026	-0.026	8.254	-0.979	-0.979	0.000	0.000	0.000	0.000
121	A	134	ASP	-1	-0.875	-0.940	9.982	23.943	23.943	0.000	0.000	0.000	0.000
122	A	135	PRO	0	0.005	0.021	13.354	-1.376	-1.376	0.000	0.000	0.000	0.000
123	A	136	ASN	0	-0.046	-0.039	14.721	0.987	0.987	0.000	0.000	0.000	0.000
124	A	137	GLU	-1	-0.894	-0.938	14.749	19.059	19.059	0.000	0.000	0.000	0.000
125	A	138	ASN	0	-0.073	-0.015	8.644	1.861	1.861	0.000	0.000	0.000	0.000
126	A	139	ALA	0	0.004	0.007	10.553	-2.341	-2.341	0.000	0.000	0.000	0.000
127	A	140	ALA	0	-0.041	-0.021	11.614	0.312	0.312	0.000	0.000	0.000	0.000
128	A	141	LEU	0	0.064	0.023	7.740	2.355	2.355	0.000	0.000	0.000	0.000
129	A	142	LYS	1	0.889	0.956	7.245	-18.739	-18.739	0.000	0.000	0.000	0.000
130	A	143	HIS	1	0.866	0.937	7.527	-34.326	-34.326	0.000	0.000	0.000	0.000
131	A	144	SER	0	0.006	-0.015	9.627	1.305	1.305	0.000	0.000	0.000	0.000
132	A	145	LYS	1	0.938	0.988	12.314	-17.406	-17.406	0.000	0.000	0.000	0.000
133	A	146	SER	0	0.005	0.011	15.094	0.342	0.342	0.000	0.000	0.000	0.000
134	A	147	TRP	0	-0.018	-0.019	13.649	-0.248	-0.248	0.000	0.000	0.000	0.000
135	A	148	LEU	0	0.033	0.021	20.295	-0.190	-0.190	0.000	0.000	0.000	0.000
136	A	149	VAL	0	0.029	0.007	23.751	-0.215	-0.215	0.000	0.000	0.000	0.000
137	A	150	PRO	0	-0.031	-0.021	26.275	-0.216	-0.216	0.000	0.000	0.000	0.000
138	A	151	ILE	0	-0.005	0.005	29.011	-0.112	-0.112	0.000	0.000	0.000	0.000
139	A	152	SER	0	0.034	0.017	31.606	-0.293	-0.293	0.000	0.000	0.000	0.000
140	A	153	LEU	0	0.035	0.010	35.057	0.008	0.008	0.000	0.000	0.000	0.000
141	A	154	ASP	-1	-0.853	-0.924	38.105	7.514	7.514	0.000	0.000	0.000	0.000
142	A	155	MET	0	0.046	0.006	38.365	0.222	0.222	0.000	0.000	0.000	0.000
143	A	156	THR	0	-0.022	0.006	39.999	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	157	ILE	0	-0.014	-0.025	33.020	0.083	0.083	0.000	0.000	0.000	0.000
145	A	158	ARG	1	0.784	0.877	34.575	-8.444	-8.444	0.000	0.000	0.000	0.000
146	A	159	ALA	0	0.017	0.026	36.189	0.091	0.091	0.000	0.000	0.000	0.000
147	A	160	LYS	1	0.944	0.963	35.495	-8.463	-8.463	0.000	0.000	0.000	0.000
148	A	161	ILE	0	0.052	0.031	30.582	0.093	0.093	0.000	0.000	0.000	0.000
149	A	162	GLN	0	-0.032	-0.026	32.857	0.012	0.012	0.000	0.000	0.000	0.000
150	A	163	SER	0	-0.073	-0.044	35.023	0.024	0.024	0.000	0.000	0.000	0.000
151	A	164	ALA	0	0.078	0.049	31.362	-0.040	-0.040	0.000	0.000	0.000	0.000
152	A	165	LEU	0	-0.003	0.003	29.018	0.110	0.110	0.000	0.000	0.000	0.000
153	A	166	ARG	1	0.895	0.930	32.117	-7.857	-7.857	0.000	0.000	0.000	0.000
154	A	167	GLY	0	-0.041	-0.012	33.166	-0.173	-0.173	0.000	0.000	0.000	0.000
155	A	168	ASP	-1	-0.921	-0.950	34.183	7.812	7.812	0.000	0.000	0.000	0.000
156	A	169	PRO	0	0.045	0.017	34.141	0.251	0.251	0.000	0.000	0.000	0.000
157	A	170	GLY	0	0.038	0.032	33.804	-0.194	-0.194	0.000	0.000	0.000	0.000
158	A	171	HIS	1	0.777	0.884	33.572	-8.411	-8.411	0.000	0.000	0.000	0.000
159	A	172	PRO	0	0.037	0.025	29.475	0.148	0.148	0.000	0.000	0.000	0.000
160	A	173	ILE	0	-0.039	-0.013	27.162	-0.294	-0.294	0.000	0.000	0.000	0.000
161	A	174	LEU	0	-0.011	0.001	27.027	0.352	0.352	0.000	0.000	0.000	0.000
162	A	175	ILE	0	-0.027	-0.016	23.395	-0.312	-0.312	0.000	0.000	0.000	0.000
163	A	176	PRO	0	0.032	0.022	24.584	0.555	0.555	0.000	0.000	0.000	0.000
164	A	177	GLN	0	-0.032	-0.029	23.885	-0.132	-0.132	0.000	0.000	0.000	0.000
165	A	178	SER	0	-0.030	-0.024	21.789	0.215	0.215	0.000	0.000	0.000	0.000
166	A	179	ILE	0	0.011	0.009	14.781	0.624	0.624	0.000	0.000	0.000	0.000
167	A	180	PRO	0	-0.028	0.015	14.658	-0.681	-0.681	0.000	0.000	0.000	0.000
168	A	181	ALA	0	0.054	0.018	15.158	0.962	0.962	0.000	0.000	0.000	0.000
169	A	182	PHE	0	-0.041	-0.018	13.364	0.915	0.915	0.000	0.000	0.000	0.000
170	A	183	ILE	0	-0.004	-0.011	9.440	-1.799	-1.799	0.000	0.000	0.000	0.000
171	A	184	GLN	0	0.006	0.011	10.621	0.434	0.434	0.000	0.000	0.000	0.000
172	A	185	VAL	0	0.018	0.000	5.923	-2.311	-2.311	0.000	0.000	0.000	0.000
173	A	186	PRO	0	0.016	0.032	8.785	1.145	1.145	0.000	0.000	0.000	0.000
174	A	187	ASN	0	0.037	0.000	10.116	3.620	3.620	0.000	0.000	0.000	0.000
175	A	188	GLN	0	-0.022	-0.020	11.636	-0.088	-0.088	0.000	0.000	0.000	0.000
176	A	189	GLY	0	-0.001	0.001	14.318	-0.260	-0.260	0.000	0.000	0.000	0.000
177	A	190	GLU	-1	-0.929	-0.950	12.591	19.157	19.157	0.000	0.000	0.000	0.000
178	A	191	LEU	0	-0.011	0.002	8.841	0.023	0.023	0.000	0.000	0.000	0.000
179	A	192	THR	0	0.001	0.002	12.537	-2.110	-2.110	0.000	0.000	0.000	0.000
180	A	193	LEU	0	-0.010	-0.020	13.928	0.812	0.812	0.000	0.000	0.000	0.000
181	A	194	PRO	0	0.090	0.066	14.564	-0.597	-0.597	0.000	0.000	0.000	0.000
182	A	195	THR	0	-0.034	-0.034	17.074	-0.754	-0.754	0.000	0.000	0.000	0.000
183	A	196	SER	0	0.021	0.009	20.764	-0.765	-0.765	0.000	0.000	0.000	0.000
184	A	197	ILE	0	0.064	0.035	17.168	-0.579	-0.579	0.000	0.000	0.000	0.000
185	A	198	GLY	0	0.002	-0.001	20.495	-0.394	-0.394	0.000	0.000	0.000	0.000
186	A	199	ASN	0	-0.038	-0.039	21.803	-0.707	-0.707	0.000	0.000	0.000	0.000
187	A	200	THR	0	-0.025	-0.019	23.615	-0.614	-0.614	0.000	0.000	0.000	0.000
188	A	201	ILE	0	-0.046	-0.017	20.433	-0.350	-0.350	0.000	0.000	0.000	0.000
189	A	202	ILE	0	-0.111	-0.040	24.916	-0.383	-0.383	0.000	0.000	0.000	0.000
190	A	203	ASN	0	-0.085	-0.047	27.472	-0.057	-0.057	0.000	0.000	0.000	0.000
191	A	204	ASP	-1	-0.740	-0.847	27.811	10.186	10.186	0.000	0.000	0.000	0.000
192	A	220	ALA	0	0.046	0.052	21.621	0.115	0.115	0.000	0.000	0.000	0.000
193	A	221	ARG	1	0.893	0.924	22.818	-12.275	-12.275	0.000	0.000	0.000	0.000
194	A	222	ALA	0	0.004	-0.015	24.257	0.172	0.172	0.000	0.000	0.000	0.000
195	A	223	TRP	0	0.026	0.010	16.948	-0.335	-0.335	0.000	0.000	0.000	0.000
196	A	224	PHE	0	-0.043	-0.017	18.968	0.579	0.579	0.000	0.000	0.000	0.000
197	A	225	ASP	-1	-0.772	-0.873	19.006	14.845	14.845	0.000	0.000	0.000	0.000
198	A	226	SER	0	-0.018	-0.003	21.598	-0.119	-0.119	0.000	0.000	0.000	0.000
199	A	227	LEU	0	0.010	0.001	18.610	0.175	0.175	0.000	0.000	0.000	0.000
200	A	228	THR	0	0.009	0.000	22.749	-0.770	-0.770	0.000	0.000	0.000	0.000
201	A	229	LEU	0	-0.033	-0.005	21.581	0.304	0.304	0.000	0.000	0.000	0.000
202	A	230	ASN	0	0.055	0.010	25.116	-0.891	-0.891	0.000	0.000	0.000	0.000
203	A	231	LEU	0	-0.023	-0.006	26.309	0.338	0.338	0.000	0.000	0.000	0.000
204	A	232	GLU	-1	-0.870	-0.954	26.632	9.889	9.889	0.000	0.000	0.000	0.000
205	A	233	GLN	0	-0.066	-0.034	28.515	0.174	0.174	0.000	0.000	0.000	0.000
206	A	234	GLY	0	-0.016	-0.004	29.571	0.221	0.221	0.000	0.000	0.000	0.000
207	A	235	LYS	1	0.869	0.937	25.949	-10.509	-10.509	0.000	0.000	0.000	0.000
208	A	236	SER	0	0.028	0.015	31.616	-0.019	-0.019	0.000	0.000	0.000	0.000
209	A	237	GLN	0	0.061	0.014	31.554	-0.140	-0.140	0.000	0.000	0.000	0.000
210	A	238	ASN	0	-0.057	-0.035	32.180	0.029	0.029	0.000	0.000	0.000	0.000
211	A	239	GLU	-1	-0.867	-0.906	27.640	10.107	10.107	0.000	0.000	0.000	0.000
212	A	240	LYS	1	0.858	0.980	27.441	-10.522	-10.522	0.000	0.000	0.000	0.000
213	A	241	MET	0	0.055	0.020	22.276	-0.076	-0.076	0.000	0.000	0.000	0.000
214	A	242	TRP	0	-0.015	-0.019	22.997	-0.403	-0.403	0.000	0.000	0.000	0.000
215	A	243	ILE	0	-0.035	-0.023	21.638	0.575	0.575	0.000	0.000	0.000	0.000
216	A	244	ALA	0	0.016	0.006	19.027	-0.475	-0.475	0.000	0.000	0.000	0.000
217	A	245	THR	0	-0.011	-0.004	20.165	0.255	0.255	0.000	0.000	0.000	0.000
218	A	246	SER	0	-0.015	-0.019	18.853	-0.147	-0.147	0.000	0.000	0.000	0.000
219	A	247	GLU	-1	-0.972	-0.971	21.362	11.106	11.106	0.000	0.000	0.000	0.000
220	A	248	HIS	1	0.791	0.875	18.938	-14.566	-14.566	0.000	0.000	0.000	0.000
221	A	249	PRO	0	0.004	0.025	23.158	-0.516	-0.516	0.000	0.000	0.000	0.000
222	A	250	GLY	0	-0.012	-0.012	26.361	0.119	0.119	0.000	0.000	0.000	0.000
223	A	251	ASP	-1	-0.838	-0.919	28.630	10.502	10.502	0.000	0.000	0.000	0.000
224	A	252	GLN	0	0.072	0.024	23.177	0.449	0.449	0.000	0.000	0.000	0.000
225	A	253	ASN	0	-0.104	-0.061	24.625	0.743	0.743	0.000	0.000	0.000	0.000
226	A	254	ALA	0	0.012	0.022	25.002	-0.112	-0.112	0.000	0.000	0.000	0.000
227	A	255	LYS	1	0.857	0.923	24.221	-12.367	-12.367	0.000	0.000	0.000	0.000
228	A	256	LEU	0	0.009	-0.005	21.810	0.486	0.486	0.000	0.000	0.000	0.000
229	A	257	TRP	0	0.004	0.010	19.246	1.314	1.314	0.000	0.000	0.000	0.000
230	A	258	ILE	0	0.043	0.030	14.823	-0.512	-0.512	0.000	0.000	0.000	0.000
231	A	259	LYS	1	0.943	0.974	17.367	-12.273	-12.273	0.000	0.000	0.000	0.000
232	A	260	THR	0	-0.008	-0.007	16.148	1.014	1.014	0.000	0.000	0.000	0.000
233	A	261	ALA	0	-0.015	-0.015	16.249	-0.788	-0.788	0.000	0.000	0.000	0.000
234	A	262	ASN	0	0.009	-0.008	17.661	0.509	0.509	0.000	0.000	0.000	0.000
235	A	263	THR	0	-0.007	-0.001	16.436	0.061	0.061	0.000	0.000	0.000	0.000
236	A	264	THR	0	0.022	-0.006	18.487	-0.578	-0.578	0.000	0.000	0.000	0.000
237	A	265	TYR	0	-0.030	-0.033	16.418	-0.283	-0.283	0.000	0.000	0.000	0.000
238	A	266	SER	0	-0.052	-0.044	20.939	-0.352	-0.352	0.000	0.000	0.000	0.000
239	A	267	GLY	0	0.023	0.032	22.055	-0.436	-0.436	0.000	0.000	0.000	0.000
240	A	268	ARG	1	0.865	0.932	20.973	-12.426	-12.426	0.000	0.000	0.000	0.000
241	A	269	PRO	0	0.002	-0.005	19.601	0.573	0.573	0.000	0.000	0.000	0.000
242	A	270	TYR	0	0.005	0.002	13.298	-0.245	-0.245	0.000	0.000	0.000	0.000
243	A	271	LEU	0	0.021	0.028	14.687	-0.401	-0.401	0.000	0.000	0.000	0.000
244	A	272	GLN	0	0.003	0.005	12.179	1.257	1.257	0.000	0.000	0.000	0.000
245	A	273	VAL	0	-0.002	0.006	10.321	-1.283	-1.283	0.000	0.000	0.000	0.000
246	A	274	VAL	0	-0.043	-0.016	10.072	1.855	1.855	0.000	0.000	0.000	0.000
247	A	275	GLY	0	0.035	0.016	7.508	-1.997	-1.997	0.000	0.000	0.000	0.000
248	A	276	PHE	0	-0.053	-0.030	8.156	1.336	1.336	0.000	0.000	0.000	0.000
249	A	277	ILE	0	0.035	0.009	4.187	-1.684	-1.446	-0.001	-0.037	-0.201	0.000
250	A	278	ASP	-1	-0.796	-0.891	7.637	22.969	22.969	0.000	0.000	0.000	0.000
251	A	279	ARG	1	0.825	0.888	9.035	-31.436	-31.436	0.000	0.000	0.000	0.000

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