FMO DATABASE

FMODB ID: 3Q5QL

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	OptAll
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	-3258525.71237
FMO2-HF: Nuclear repulsion	3159403.40052
FMO2-HF: Total energy	-99122.31185
FMO2-MP2: Total energy	-99414.464711

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.
-81.478	-95.343	59.891	-20.525	-25.5	0.214

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 : -0.737 / q_NPA : -0.833

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	0.025	0.029	3.861	1.025	3.455	-0.017	-1.313	-1.100	0.004
4	A	17	THR	0	-0.050	-0.038	6.354	-1.794	-1.794	0.000	0.000	0.000	0.000
5	A	18	LEU	0	-0.014	0.009	10.010	-0.015	-0.015	0.000	0.000	0.000	0.000
6	A	19	ARG	1	0.811	0.885	13.145	-18.588	-18.588	0.000	0.000	0.000	0.000
7	A	20	ILE	0	0.027	0.017	16.744	0.008	0.008	0.000	0.000	0.000	0.000
8	A	21	SER	0	-0.004	-0.009	20.209	-0.155	-0.155	0.000	0.000	0.000	0.000
9	A	22	ILE	0	0.001	0.014	23.527	-0.179	-0.179	0.000	0.000	0.000	0.000
10	A	23	GLU	-1	-0.907	-0.970	25.296	11.194	11.194	0.000	0.000	0.000	0.000
11	A	24	GLY	0	-0.034	-0.021	25.557	-0.478	-0.478	0.000	0.000	0.000	0.000
12	A	25	TYR	0	-0.046	-0.032	26.004	-0.314	-0.314	0.000	0.000	0.000	0.000
13	A	26	PRO	0	0.020	0.010	23.305	0.373	0.373	0.000	0.000	0.000	0.000
14	A	27	PRO	0	-0.016	-0.010	19.134	-0.379	-0.379	0.000	0.000	0.000	0.000
15	A	28	LEU	0	-0.051	-0.011	21.987	-0.353	-0.353	0.000	0.000	0.000	0.000
16	A	29	TYR	0	-0.043	-0.054	15.628	-0.056	-0.056	0.000	0.000	0.000	0.000
17	A	30	GLU	-1	-0.807	-0.893	15.221	16.431	16.431	0.000	0.000	0.000	0.000
18	A	31	ARG	1	0.829	0.924	12.365	-17.366	-17.366	0.000	0.000	0.000	0.000
19	A	32	GLU	-1	-0.793	-0.871	8.262	24.472	24.472	0.000	0.000	0.000	0.000
20	A	33	ALA	0	-0.035	-0.012	7.060	-1.502	-1.502	0.000	0.000	0.000	0.000
21	A	34	GLN	0	-0.057	-0.048	4.079	2.328	2.594	-0.001	-0.052	-0.214	0.000
22	A	35	GLY	0	-0.015	0.005	3.640	2.580	2.974	0.007	-0.215	-0.186	-0.001
23	A	36	SER	0	-0.016	-0.052	4.647	-1.888	-1.864	-0.001	-0.006	-0.017	0.000
24	A	37	ASN	0	-0.063	-0.025	5.353	1.971	2.042	-0.001	0.000	-0.070	0.000
25	A	38	HIS	0	0.045	0.031	6.952	5.425	5.425	0.000	0.000	0.000	0.000
26	A	39	ASP	-1	-0.821	-0.888	4.974	37.359	37.427	-0.001	-0.001	-0.066	0.000
27	A	40	ASN	0	-0.040	-0.035	8.094	-4.736	-4.736	0.000	0.000	0.000	0.000
28	A	41	ALA	0	-0.023	-0.023	9.145	0.851	0.851	0.000	0.000	0.000	0.000
29	A	42	GLU	-1	-0.827	-0.906	7.755	21.454	21.454	0.000	0.000	0.000	0.000
30	A	43	LEU	0	0.004	0.000	2.257	-0.489	0.040	0.991	-0.473	-1.047	-0.001
31	A	44	GLY	0	0.015	0.031	6.272	0.924	0.924	0.000	0.000	0.000	0.000
32	A	45	MET	0	0.005	0.021	7.861	0.649	0.649	0.000	0.000	0.000	0.000
33	A	46	ILE	0	-0.044	0.002	9.185	-2.792	-2.792	0.000	0.000	0.000	0.000
34	A	47	LYS	1	0.883	0.915	12.399	-16.433	-16.433	0.000	0.000	0.000	0.000
35	A	48	PRO	0	0.071	0.013	15.545	-0.514	-0.514	0.000	0.000	0.000	0.000
36	A	49	ASP	-1	-0.793	-0.875	18.182	15.097	15.097	0.000	0.000	0.000	0.000
37	A	50	GLN	0	0.032	0.028	15.202	0.147	0.147	0.000	0.000	0.000	0.000
38	A	51	LEU	0	0.050	0.032	15.501	-0.437	-0.437	0.000	0.000	0.000	0.000
39	A	52	ALA	0	0.023	0.009	17.871	-0.543	-0.543	0.000	0.000	0.000	0.000
40	A	53	SER	0	-0.068	-0.047	20.915	-0.878	-0.878	0.000	0.000	0.000	0.000
41	A	54	LEU	0	0.042	0.023	16.886	-0.655	-0.655	0.000	0.000	0.000	0.000
42	A	55	ASN	0	0.029	0.009	20.655	-0.194	-0.194	0.000	0.000	0.000	0.000
43	A	56	GLN	0	-0.053	-0.043	22.400	-0.181	-0.181	0.000	0.000	0.000	0.000
44	A	57	ALA	0	-0.063	-0.010	23.085	-0.458	-0.458	0.000	0.000	0.000	0.000
45	A	58	LEU	0	0.032	0.023	20.457	-0.366	-0.366	0.000	0.000	0.000	0.000
46	A	59	THR	0	-0.021	-0.025	24.967	-0.497	-0.497	0.000	0.000	0.000	0.000
47	A	60	ASP	-1	-0.878	-0.945	27.622	10.150	10.150	0.000	0.000	0.000	0.000
48	A	61	SER	0	-0.047	-0.023	27.805	-0.313	-0.313	0.000	0.000	0.000	0.000
49	A	62	TYR	0	-0.048	-0.010	29.862	-0.315	-0.315	0.000	0.000	0.000	0.000
50	A	63	THR	0	0.047	0.010	32.707	-0.274	-0.274	0.000	0.000	0.000	0.000
51	A	64	THR	0	-0.009	-0.023	36.435	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	65	ARG	1	0.937	0.969	39.362	-7.273	-7.273	0.000	0.000	0.000	0.000
53	A	66	ASP	-1	-0.751	-0.853	35.828	8.582	8.582	0.000	0.000	0.000	0.000
54	A	67	THR	0	0.041	0.027	36.461	0.189	0.189	0.000	0.000	0.000	0.000
55	A	68	ASN	0	-0.044	-0.031	34.308	0.313	0.313	0.000	0.000	0.000	0.000
56	A	69	SER	0	0.047	0.020	32.147	0.334	0.334	0.000	0.000	0.000	0.000
57	A	70	ILE	0	-0.021	0.011	31.327	0.364	0.364	0.000	0.000	0.000	0.000
58	A	71	LEU	0	-0.008	-0.005	31.183	0.329	0.329	0.000	0.000	0.000	0.000
59	A	72	ARG	1	0.732	0.832	28.370	-9.353	-9.353	0.000	0.000	0.000	0.000
60	A	73	SER	0	0.040	0.008	26.837	0.469	0.469	0.000	0.000	0.000	0.000
61	A	74	ARG	1	0.846	0.919	26.273	-9.994	-9.994	0.000	0.000	0.000	0.000
62	A	75	MET	0	0.004	0.019	25.756	0.387	0.387	0.000	0.000	0.000	0.000
63	A	76	SER	0	-0.020	-0.020	22.503	0.776	0.776	0.000	0.000	0.000	0.000
64	A	77	VAL	0	-0.025	-0.002	21.595	0.694	0.694	0.000	0.000	0.000	0.000
65	A	78	SER	0	-0.079	-0.064	22.310	0.536	0.536	0.000	0.000	0.000	0.000
66	A	79	TYR	0	-0.034	-0.028	15.883	0.340	0.340	0.000	0.000	0.000	0.000
67	A	80	LEU	0	0.010	0.004	16.512	0.878	0.878	0.000	0.000	0.000	0.000
68	A	81	LYS	1	0.909	0.948	17.565	-12.486	-12.486	0.000	0.000	0.000	0.000
69	A	82	GLY	0	-0.017	0.001	18.262	-0.139	-0.139	0.000	0.000	0.000	0.000
70	A	83	TYR	0	-0.078	-0.046	12.495	0.349	0.349	0.000	0.000	0.000	0.000
71	A	84	THR	0	-0.040	-0.040	12.266	-1.126	-1.126	0.000	0.000	0.000	0.000
72	A	85	TYR	0	0.002	-0.026	12.535	0.975	0.975	0.000	0.000	0.000	0.000
73	A	86	GLU	-1	-0.837	-0.909	8.668	30.795	30.795	0.000	0.000	0.000	0.000
74	A	87	ASP	-1	-0.789	-0.826	7.674	36.303	36.303	0.000	0.000	0.000	0.000
75	A	88	ILE	0	-0.034	-0.019	9.286	-0.704	-0.704	0.000	0.000	0.000	0.000
76	A	89	LEU	0	0.033	0.020	3.108	-1.782	-1.353	0.055	-0.081	-0.401	0.000
77	A	90	ILE	0	-0.046	-0.030	7.275	-3.027	-3.027	0.000	0.000	0.000	0.000
78	A	91	VAL	0	0.044	0.029	6.127	1.239	1.239	0.000	0.000	0.000	0.000
79	A	92	ARG	1	0.837	0.909	8.404	-21.462	-21.462	0.000	0.000	0.000	0.000
80	A	93	PHE	0	0.070	0.038	9.161	-0.059	-0.059	0.000	0.000	0.000	0.000
81	A	94	ARG	1	0.880	0.923	11.775	-18.457	-18.457	0.000	0.000	0.000	0.000
82	A	95	PRO	0	0.060	0.047	14.549	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	96	GLU	-1	-0.758	-0.833	18.075	12.899	12.899	0.000	0.000	0.000	0.000
84	A	97	SER	0	-0.002	0.006	17.324	0.964	0.964	0.000	0.000	0.000	0.000
85	A	98	GLU	-1	-0.873	-0.932	13.294	17.842	17.842	0.000	0.000	0.000	0.000
86	A	99	ILE	0	-0.014	0.005	17.473	-0.208	-0.208	0.000	0.000	0.000	0.000
87	A	100	TYR	0	-0.049	-0.065	20.567	-0.069	-0.069	0.000	0.000	0.000	0.000
88	A	101	TRP	0	0.030	0.029	24.225	-0.128	-0.128	0.000	0.000	0.000	0.000
89	A	102	PRO	0	-0.077	-0.039	26.366	-0.196	-0.196	0.000	0.000	0.000	0.000
90	A	103	ILE	0	0.043	0.000	24.383	-0.208	-0.208	0.000	0.000	0.000	0.000
91	A	104	SER	0	-0.032	-0.031	27.678	-0.251	-0.251	0.000	0.000	0.000	0.000
92	A	105	GLN	0	-0.001	-0.005	28.316	0.257	0.257	0.000	0.000	0.000	0.000
93	A	106	ASP	-1	-0.767	-0.868	25.450	10.884	10.884	0.000	0.000	0.000	0.000
94	A	107	SER	0	-0.014	-0.030	27.989	-0.061	-0.061	0.000	0.000	0.000	0.000
95	A	108	ARG	1	0.892	0.954	31.029	-8.839	-8.839	0.000	0.000	0.000	0.000
96	A	109	ASN	0	0.024	-0.001	32.004	0.014	0.014	0.000	0.000	0.000	0.000
97	A	110	ALA	0	0.032	0.023	33.430	-0.177	-0.177	0.000	0.000	0.000	0.000
98	A	111	MET	0	-0.004	0.017	28.140	0.006	0.006	0.000	0.000	0.000	0.000
99	A	112	ILE	0	-0.021	-0.011	32.905	-0.135	-0.135	0.000	0.000	0.000	0.000
100	A	113	ASP	-1	-0.806	-0.864	35.772	7.397	7.397	0.000	0.000	0.000	0.000
101	A	114	LYS	1	0.941	0.993	30.704	-9.648	-9.648	0.000	0.000	0.000	0.000
102	A	115	LEU	0	0.003	0.001	32.835	-0.090	-0.090	0.000	0.000	0.000	0.000
103	A	116	SER	0	-0.071	-0.046	36.374	-0.171	-0.171	0.000	0.000	0.000	0.000
104	A	117	ARG	1	0.809	0.863	39.033	-7.642	-7.642	0.000	0.000	0.000	0.000
105	A	118	ASN	0	0.059	0.033	36.268	0.151	0.151	0.000	0.000	0.000	0.000
106	A	119	THR	0	0.060	0.029	32.810	-0.019	-0.019	0.000	0.000	0.000	0.000
107	A	120	SER	0	-0.007	-0.005	32.068	0.072	0.072	0.000	0.000	0.000	0.000
108	A	121	VAL	0	0.000	0.012	26.429	-0.157	-0.157	0.000	0.000	0.000	0.000
109	A	122	ASN	0	0.025	0.018	25.511	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	123	PHE	0	0.002	-0.001	19.973	0.060	0.060	0.000	0.000	0.000	0.000
111	A	124	GLU	-1	-0.811	-0.916	18.200	13.020	13.020	0.000	0.000	0.000	0.000
112	A	125	VAL	0	-0.048	-0.025	14.316	0.004	0.004	0.000	0.000	0.000	0.000
113	A	126	SER	0	0.045	0.031	10.789	-0.444	-0.444	0.000	0.000	0.000	0.000
114	A	127	LEU	0	-0.055	-0.036	9.288	-1.060	-1.060	0.000	0.000	0.000	0.000
115	A	128	GLU	-1	-0.825	-0.925	5.266	32.726	32.726	0.000	0.000	0.000	0.000
116	A	129	PHE	0	-0.051	-0.048	4.623	-5.014	-4.785	-0.001	-0.023	-0.205	0.000
117	A	130	THR	0	0.000	-0.019	1.738	-19.915	-23.629	19.519	-8.956	-6.849	0.060
118	A	131	ARG	1	0.816	0.890	1.758	-150.875	-165.917	39.334	-9.156	-15.136	0.150
119	A	132	PRO	0	-0.041	-0.024	4.025	-3.476	-3.025	0.007	-0.249	-0.209	0.002
120	A	133	TYR	0	-0.028	-0.028	7.106	-2.163	-2.163	0.000	0.000	0.000	0.000
121	A	134	ASP	-1	-0.881	-0.938	8.917	26.004	26.004	0.000	0.000	0.000	0.000
122	A	135	PRO	0	0.001	0.020	12.292	-1.820	-1.820	0.000	0.000	0.000	0.000
123	A	136	ASN	0	-0.050	-0.043	13.338	1.215	1.215	0.000	0.000	0.000	0.000
124	A	137	GLU	-1	-0.893	-0.936	13.591	20.652	20.652	0.000	0.000	0.000	0.000
125	A	138	ASN	0	-0.063	-0.012	7.615	2.337	2.337	0.000	0.000	0.000	0.000
126	A	139	ALA	0	0.003	-0.003	9.612	-3.022	-3.022	0.000	0.000	0.000	0.000
127	A	140	ALA	0	-0.038	-0.017	10.058	1.157	1.157	0.000	0.000	0.000	0.000
128	A	141	LEU	0	0.058	0.027	7.312	1.786	1.786	0.000	0.000	0.000	0.000
129	A	142	LYS	1	0.914	0.971	7.124	-17.686	-17.686	0.000	0.000	0.000	0.000
130	A	143	HIS	1	0.859	0.936	7.722	-32.721	-32.721	0.000	0.000	0.000	0.000
131	A	144	SER	0	-0.004	-0.019	9.662	0.423	0.423	0.000	0.000	0.000	0.000
132	A	145	LYS	1	0.808	0.912	12.252	-16.848	-16.848	0.000	0.000	0.000	0.000
133	A	146	SER	0	0.034	0.024	15.284	0.548	0.548	0.000	0.000	0.000	0.000
134	A	147	TRP	0	-0.003	-0.009	14.131	-0.173	-0.173	0.000	0.000	0.000	0.000
135	A	148	LEU	0	0.046	0.020	20.708	-0.079	-0.079	0.000	0.000	0.000	0.000
136	A	149	VAL	0	0.012	0.008	24.264	-0.254	-0.254	0.000	0.000	0.000	0.000
137	A	150	PRO	0	-0.037	-0.023	26.923	-0.195	-0.195	0.000	0.000	0.000	0.000
138	A	151	ILE	0	-0.015	0.005	29.800	-0.132	-0.132	0.000	0.000	0.000	0.000
139	A	152	SER	0	0.044	0.013	32.470	-0.256	-0.256	0.000	0.000	0.000	0.000
140	A	153	LEU	0	0.043	0.015	35.885	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	154	ASP	-1	-0.806	-0.866	38.971	7.303	7.303	0.000	0.000	0.000	0.000
142	A	155	MET	0	0.041	0.013	39.041	0.209	0.209	0.000	0.000	0.000	0.000
143	A	156	THR	0	-0.040	-0.029	40.519	-0.015	-0.015	0.000	0.000	0.000	0.000
144	A	157	ILE	0	-0.060	-0.045	34.420	0.100	0.100	0.000	0.000	0.000	0.000
145	A	158	ARG	1	0.768	0.861	35.593	-8.063	-8.063	0.000	0.000	0.000	0.000
146	A	159	ALA	0	0.003	0.014	36.649	0.098	0.098	0.000	0.000	0.000	0.000
147	A	160	LYS	1	0.953	0.982	35.801	-8.056	-8.056	0.000	0.000	0.000	0.000
148	A	161	ILE	0	0.071	0.050	31.136	0.066	0.066	0.000	0.000	0.000	0.000
149	A	162	GLN	0	-0.009	-0.010	33.336	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	163	SER	0	-0.099	-0.054	35.769	-0.037	-0.037	0.000	0.000	0.000	0.000
151	A	164	ALA	0	0.072	0.030	31.403	-0.016	-0.016	0.000	0.000	0.000	0.000
152	A	165	LEU	0	-0.005	0.003	29.446	0.090	0.090	0.000	0.000	0.000	0.000
153	A	166	ARG	1	0.906	0.934	32.383	-7.579	-7.579	0.000	0.000	0.000	0.000
154	A	167	GLY	0	-0.032	-0.011	33.043	-0.098	-0.098	0.000	0.000	0.000	0.000
155	A	168	ASP	-1	-0.892	-0.944	34.101	7.525	7.525	0.000	0.000	0.000	0.000
156	A	169	PRO	0	0.049	0.013	34.411	0.195	0.195	0.000	0.000	0.000	0.000
157	A	170	GLY	0	0.008	0.016	33.770	-0.167	-0.167	0.000	0.000	0.000	0.000
158	A	171	HIS	1	0.774	0.894	33.820	-8.006	-8.006	0.000	0.000	0.000	0.000
159	A	172	PRO	0	0.026	0.012	29.384	0.116	0.116	0.000	0.000	0.000	0.000
160	A	173	ILE	0	-0.047	-0.013	27.637	-0.289	-0.289	0.000	0.000	0.000	0.000
161	A	174	LEU	0	-0.018	0.000	27.499	0.248	0.248	0.000	0.000	0.000	0.000
162	A	175	ILE	0	-0.014	-0.007	23.623	-0.322	-0.322	0.000	0.000	0.000	0.000
163	A	176	PRO	0	0.022	0.025	25.267	0.447	0.447	0.000	0.000	0.000	0.000
164	A	177	GLN	0	-0.055	-0.050	24.409	-0.320	-0.320	0.000	0.000	0.000	0.000
165	A	178	SER	0	0.000	-0.002	22.221	0.209	0.209	0.000	0.000	0.000	0.000
166	A	179	ILE	0	0.023	0.010	15.135	0.469	0.469	0.000	0.000	0.000	0.000
167	A	180	PRO	0	-0.034	0.002	15.690	-0.537	-0.537	0.000	0.000	0.000	0.000
168	A	181	ALA	0	0.042	0.010	15.691	0.885	0.885	0.000	0.000	0.000	0.000
169	A	182	PHE	0	-0.037	-0.016	13.966	0.657	0.657	0.000	0.000	0.000	0.000
170	A	183	ILE	0	-0.007	-0.007	10.395	-1.296	-1.296	0.000	0.000	0.000	0.000
171	A	184	GLN	0	0.004	0.001	11.902	-0.168	-0.168	0.000	0.000	0.000	0.000
172	A	185	VAL	0	0.019	-0.005	6.755	-1.288	-1.288	0.000	0.000	0.000	0.000
173	A	186	PRO	0	0.027	0.029	9.854	1.689	1.689	0.000	0.000	0.000	0.000
174	A	187	ASN	0	0.000	-0.016	10.589	3.094	3.094	0.000	0.000	0.000	0.000
175	A	188	GLN	0	-0.018	-0.019	11.625	0.370	0.370	0.000	0.000	0.000	0.000
176	A	189	GLY	0	0.008	0.004	14.469	-0.170	-0.170	0.000	0.000	0.000	0.000
177	A	190	GLU	-1	-0.874	-0.916	13.499	17.739	17.739	0.000	0.000	0.000	0.000
178	A	191	LEU	0	0.006	0.008	9.570	0.476	0.476	0.000	0.000	0.000	0.000
179	A	192	THR	0	0.004	0.002	13.579	-1.396	-1.396	0.000	0.000	0.000	0.000
180	A	193	LEU	0	0.002	-0.009	15.220	0.511	0.511	0.000	0.000	0.000	0.000
181	A	194	PRO	0	0.080	0.058	15.705	-0.546	-0.546	0.000	0.000	0.000	0.000
182	A	195	THR	0	-0.031	-0.030	18.195	-0.605	-0.605	0.000	0.000	0.000	0.000
183	A	196	SER	0	0.007	0.016	21.934	-0.579	-0.579	0.000	0.000	0.000	0.000
184	A	197	ILE	0	0.080	0.051	17.870	-0.608	-0.608	0.000	0.000	0.000	0.000
185	A	198	GLY	0	0.028	0.007	21.424	-0.417	-0.417	0.000	0.000	0.000	0.000
186	A	199	ASN	0	-0.023	-0.036	22.737	-0.578	-0.578	0.000	0.000	0.000	0.000
187	A	200	THR	0	0.019	0.012	24.635	-0.452	-0.452	0.000	0.000	0.000	0.000
188	A	201	ILE	0	-0.028	0.010	21.244	-0.362	-0.362	0.000	0.000	0.000	0.000
189	A	202	ILE	0	-0.098	-0.039	25.796	-0.344	-0.344	0.000	0.000	0.000	0.000
190	A	203	ASN	0	-0.099	-0.049	28.410	-0.346	-0.346	0.000	0.000	0.000	0.000
191	A	204	ASP	-1	-0.765	-0.856	28.089	9.722	9.722	0.000	0.000	0.000	0.000
192	A	220	ALA	0	0.076	0.058	22.935	0.042	0.042	0.000	0.000	0.000	0.000
193	A	221	ARG	1	0.829	0.892	23.759	-11.515	-11.515	0.000	0.000	0.000	0.000
194	A	222	ALA	0	0.028	0.006	24.823	0.254	0.254	0.000	0.000	0.000	0.000
195	A	223	TRP	0	0.035	0.030	18.089	-0.261	-0.261	0.000	0.000	0.000	0.000
196	A	224	PHE	0	-0.012	-0.007	20.343	0.509	0.509	0.000	0.000	0.000	0.000
197	A	225	ASP	-1	-0.741	-0.834	20.170	13.347	13.347	0.000	0.000	0.000	0.000
198	A	226	SER	0	-0.034	-0.015	22.249	0.006	0.006	0.000	0.000	0.000	0.000
199	A	227	LEU	0	0.021	0.013	18.874	0.323	0.323	0.000	0.000	0.000	0.000
200	A	228	THR	0	-0.006	-0.026	23.038	-0.572	-0.572	0.000	0.000	0.000	0.000
201	A	229	LEU	0	-0.016	0.000	21.931	0.365	0.365	0.000	0.000	0.000	0.000
202	A	230	ASN	0	0.025	-0.009	25.125	-0.787	-0.787	0.000	0.000	0.000	0.000
203	A	231	LEU	0	0.036	0.020	25.958	0.316	0.316	0.000	0.000	0.000	0.000
204	A	232	GLU	-1	-0.820	-0.914	26.425	10.005	10.005	0.000	0.000	0.000	0.000
205	A	233	GLN	0	-0.039	-0.027	28.290	0.178	0.178	0.000	0.000	0.000	0.000
206	A	234	GLY	0	-0.003	0.000	28.710	0.163	0.163	0.000	0.000	0.000	0.000
207	A	235	LYS	1	0.858	0.932	26.363	-10.164	-10.164	0.000	0.000	0.000	0.000
208	A	236	SER	0	0.043	0.027	31.433	-0.024	-0.024	0.000	0.000	0.000	0.000
209	A	237	GLN	0	0.011	-0.014	31.195	-0.272	-0.272	0.000	0.000	0.000	0.000
210	A	238	ASN	0	-0.034	-0.012	32.314	0.046	0.046	0.000	0.000	0.000	0.000
211	A	239	GLU	-1	-0.802	-0.868	27.985	9.875	9.875	0.000	0.000	0.000	0.000
212	A	240	LYS	1	0.799	0.925	27.065	-9.884	-9.884	0.000	0.000	0.000	0.000
213	A	241	MET	0	0.048	0.034	22.143	0.001	0.001	0.000	0.000	0.000	0.000
214	A	242	TRP	0	0.027	0.012	22.951	-0.418	-0.418	0.000	0.000	0.000	0.000
215	A	243	ILE	0	-0.038	-0.029	21.470	0.494	0.494	0.000	0.000	0.000	0.000
216	A	244	ALA	0	-0.004	0.005	19.100	-0.464	-0.464	0.000	0.000	0.000	0.000
217	A	245	THR	0	-0.020	-0.014	20.232	0.193	0.193	0.000	0.000	0.000	0.000
218	A	246	SER	0	-0.029	-0.030	19.654	-0.027	-0.027	0.000	0.000	0.000	0.000
219	A	247	GLU	-1	-0.945	-0.962	21.562	10.516	10.516	0.000	0.000	0.000	0.000
220	A	248	HIS	1	0.824	0.892	19.424	-13.512	-13.512	0.000	0.000	0.000	0.000
221	A	249	PRO	0	0.012	0.032	23.834	-0.447	-0.447	0.000	0.000	0.000	0.000
222	A	250	GLY	0	-0.002	-0.008	26.696	0.153	0.153	0.000	0.000	0.000	0.000
223	A	251	ASP	-1	-0.811	-0.905	29.135	10.187	10.187	0.000	0.000	0.000	0.000
224	A	252	GLN	0	0.061	0.020	24.369	0.698	0.698	0.000	0.000	0.000	0.000
225	A	253	ASN	0	-0.111	-0.077	24.674	0.703	0.703	0.000	0.000	0.000	0.000
226	A	254	ALA	0	0.035	0.035	25.977	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	255	LYS	1	0.891	0.938	24.420	-11.499	-11.499	0.000	0.000	0.000	0.000
228	A	256	LEU	0	0.035	0.015	22.282	0.406	0.406	0.000	0.000	0.000	0.000
229	A	257	TRP	0	-0.034	-0.011	19.942	1.128	1.128	0.000	0.000	0.000	0.000
230	A	258	ILE	0	0.018	0.009	15.076	-0.407	-0.407	0.000	0.000	0.000	0.000
231	A	259	LYS	1	0.917	0.975	17.593	-11.302	-11.302	0.000	0.000	0.000	0.000
232	A	260	THR	0	0.012	-0.006	16.672	0.846	0.846	0.000	0.000	0.000	0.000
233	A	261	ALA	0	-0.024	-0.011	16.687	-0.554	-0.554	0.000	0.000	0.000	0.000
234	A	262	ASN	0	-0.012	-0.022	18.045	0.402	0.402	0.000	0.000	0.000	0.000
235	A	263	THR	0	0.005	-0.010	16.385	0.279	0.279	0.000	0.000	0.000	0.000
236	A	264	THR	0	0.011	-0.011	18.053	-0.576	-0.576	0.000	0.000	0.000	0.000
237	A	265	TYR	0	-0.033	-0.028	16.061	-0.198	-0.198	0.000	0.000	0.000	0.000
238	A	266	SER	0	-0.055	-0.048	20.754	-0.249	-0.249	0.000	0.000	0.000	0.000
239	A	267	GLY	0	0.026	0.030	21.982	-0.384	-0.384	0.000	0.000	0.000	0.000
240	A	268	ARG	1	0.823	0.914	20.940	-11.636	-11.636	0.000	0.000	0.000	0.000
241	A	269	PRO	0	-0.010	-0.012	19.778	0.492	0.492	0.000	0.000	0.000	0.000
242	A	270	TYR	0	-0.005	-0.006	12.420	-0.362	-0.362	0.000	0.000	0.000	0.000
243	A	271	LEU	0	0.007	0.032	14.774	-0.412	-0.412	0.000	0.000	0.000	0.000
244	A	272	GLN	0	-0.012	-0.023	12.823	1.030	1.030	0.000	0.000	0.000	0.000
245	A	273	VAL	0	-0.024	-0.002	11.074	-1.014	-1.014	0.000	0.000	0.000	0.000
246	A	274	VAL	0	-0.040	-0.014	10.364	1.562	1.562	0.000	0.000	0.000	0.000
247	A	275	GLY	0	0.024	0.008	8.312	-1.558	-1.558	0.000	0.000	0.000	0.000
248	A	276	PHE	0	-0.020	-0.009	8.842	1.232	1.232	0.000	0.000	0.000	0.000
249	A	277	ILE	0	0.020	0.002	5.738	-0.590	-0.590	0.000	0.000	0.000	0.000
250	A	278	ASP	-1	-0.785	-0.856	9.098	21.570	21.570	0.000	0.000	0.000	0.000
251	A	279	ARG	1	0.770	0.846	9.283	-32.807	-32.807	0.000	0.000	0.000	0.000

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