FMO DATABASE

FMODB ID: N9GQQ

Calculation Name: 3I2N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3I2N

Chain ID: A

ChEMBL ID:

UniProt ID: Q96MX6

Base Structure: X-ray

Registration Date: 2023-09-19

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	349
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5724501.11459
FMO2-HF: Nuclear repulsion	5587260.694941
FMO2-HF: Total energy	-137240.419649
FMO2-MP2: Total energy	-137638.174243

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:5:GLU)

Summations of interaction energy for fragment #1(A:5: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.
-185.803	-193.292	34.645	-16.408	-10.748	0.179

Interaction energy analysis for fragmet #1(A:5:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.817 / q_NPA : -0.891

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	7	PRO	0	0.013	0.017	3.633	3.942	5.975	-0.015	-0.900	-1.119	0.002
4	A	8	GLN	0	-0.001	0.001	5.647	-3.811	-3.811	0.000	0.000	0.000	0.000
5	A	9	ILE	0	0.021	0.008	7.964	-0.569	-0.569	0.000	0.000	0.000	0.000
6	A	10	ILE	0	-0.005	-0.011	9.684	-0.403	-0.403	0.000	0.000	0.000	0.000
7	A	11	ALA	0	0.029	0.004	13.463	-0.797	-0.797	0.000	0.000	0.000	0.000
8	A	12	HIS	0	-0.027	-0.003	16.624	0.569	0.569	0.000	0.000	0.000	0.000
9	A	13	ILE	0	0.039	0.014	17.942	-0.535	-0.535	0.000	0.000	0.000	0.000
10	A	14	GLN	0	-0.025	-0.006	21.761	0.674	0.674	0.000	0.000	0.000	0.000
11	A	15	LYS	1	0.886	0.949	24.460	-10.308	-10.308	0.000	0.000	0.000	0.000
12	A	16	GLY	0	0.053	0.051	28.180	0.086	0.086	0.000	0.000	0.000	0.000
13	A	17	PHE	0	-0.058	-0.050	30.213	-0.074	-0.074	0.000	0.000	0.000	0.000
14	A	18	ASN	0	0.043	0.006	33.376	0.182	0.182	0.000	0.000	0.000	0.000
15	A	19	TYR	0	-0.027	-0.006	34.406	-0.219	-0.219	0.000	0.000	0.000	0.000
16	A	20	THR	0	0.002	0.004	35.223	0.173	0.173	0.000	0.000	0.000	0.000
17	A	21	VAL	0	-0.016	0.001	30.569	-0.157	-0.157	0.000	0.000	0.000	0.000
18	A	22	PHE	0	-0.058	-0.047	32.274	0.164	0.164	0.000	0.000	0.000	0.000
19	A	23	ASP	-1	-0.817	-0.916	30.040	10.607	10.607	0.000	0.000	0.000	0.000
20	A	24	CYS	0	-0.070	-0.030	26.787	0.024	0.024	0.000	0.000	0.000	0.000
21	A	25	LYS	1	0.820	0.919	27.707	-11.024	-11.024	0.000	0.000	0.000	0.000
22	A	26	TRP	0	-0.007	-0.013	21.750	-0.170	-0.170	0.000	0.000	0.000	0.000
23	A	27	VAL	0	-0.030	-0.012	27.700	-0.320	-0.320	0.000	0.000	0.000	0.000
24	A	28	PRO	0	0.024	0.032	28.727	0.306	0.306	0.000	0.000	0.000	0.000
25	A	29	CYS	0	-0.002	0.004	28.441	-0.524	-0.524	0.000	0.000	0.000	0.000
26	A	30	SER	0	-0.026	-0.019	28.105	-0.459	-0.459	0.000	0.000	0.000	0.000
27	A	31	ALA	0	-0.001	0.012	26.221	0.493	0.493	0.000	0.000	0.000	0.000
28	A	32	LYS	1	0.862	0.907	27.168	-9.924	-9.924	0.000	0.000	0.000	0.000
29	A	33	PHE	0	-0.004	0.007	25.825	0.289	0.289	0.000	0.000	0.000	0.000
30	A	34	VAL	0	0.014	0.011	29.499	-0.327	-0.327	0.000	0.000	0.000	0.000
31	A	35	THR	0	-0.014	-0.016	29.820	0.421	0.421	0.000	0.000	0.000	0.000
32	A	36	MET	0	-0.018	0.012	32.386	-0.392	-0.392	0.000	0.000	0.000	0.000
33	A	37	GLY	0	0.095	0.037	34.536	0.264	0.264	0.000	0.000	0.000	0.000
34	A	38	ASN	0	0.036	0.005	37.097	-0.270	-0.270	0.000	0.000	0.000	0.000
35	A	39	PHE	0	0.019	0.024	39.577	0.161	0.161	0.000	0.000	0.000	0.000
36	A	40	ALA	0	0.023	0.015	41.538	-0.111	-0.111	0.000	0.000	0.000	0.000
37	A	41	ARG	1	0.825	0.870	43.559	-7.139	-7.139	0.000	0.000	0.000	0.000
38	A	42	GLY	0	-0.005	0.003	44.821	-0.142	-0.142	0.000	0.000	0.000	0.000
39	A	43	THR	0	-0.028	-0.029	45.392	0.008	0.008	0.000	0.000	0.000	0.000
40	A	44	GLY	0	-0.027	-0.020	41.865	0.193	0.193	0.000	0.000	0.000	0.000
41	A	45	VAL	0	-0.041	-0.011	37.890	-0.114	-0.114	0.000	0.000	0.000	0.000
42	A	46	ILE	0	-0.008	0.004	36.210	0.224	0.224	0.000	0.000	0.000	0.000
43	A	47	GLN	0	0.026	0.012	34.631	0.122	0.122	0.000	0.000	0.000	0.000
44	A	48	LEU	0	-0.020	-0.004	33.259	0.280	0.280	0.000	0.000	0.000	0.000
45	A	49	TYR	0	0.044	0.010	29.752	-0.116	-0.116	0.000	0.000	0.000	0.000
46	A	50	GLU	-1	-0.808	-0.901	29.439	10.399	10.399	0.000	0.000	0.000	0.000
47	A	51	ILE	0	-0.017	-0.006	22.688	0.031	0.031	0.000	0.000	0.000	0.000
48	A	52	GLN	0	-0.031	-0.030	26.750	-0.256	-0.256	0.000	0.000	0.000	0.000
49	A	53	HIS	0	0.029	0.029	26.709	0.223	0.223	0.000	0.000	0.000	0.000
50	A	54	GLY	0	-0.029	-0.027	23.271	0.157	0.157	0.000	0.000	0.000	0.000
51	A	55	ASP	-1	-0.793	-0.872	23.626	11.438	11.438	0.000	0.000	0.000	0.000
52	A	56	LEU	0	-0.043	-0.024	25.172	0.096	0.096	0.000	0.000	0.000	0.000
53	A	57	LYS	1	0.848	0.917	28.258	-10.647	-10.647	0.000	0.000	0.000	0.000
54	A	58	LEU	0	-0.024	-0.015	31.894	0.130	0.130	0.000	0.000	0.000	0.000
55	A	59	LEU	0	-0.049	-0.026	33.770	-0.230	-0.230	0.000	0.000	0.000	0.000
56	A	60	ARG	1	0.869	0.921	36.430	-8.084	-8.084	0.000	0.000	0.000	0.000
57	A	61	GLU	-1	-0.882	-0.931	37.745	8.370	8.370	0.000	0.000	0.000	0.000
58	A	62	ILE	0	-0.010	0.005	39.743	-0.229	-0.229	0.000	0.000	0.000	0.000
59	A	63	GLU	-1	-0.727	-0.795	41.844	7.127	7.127	0.000	0.000	0.000	0.000
60	A	64	LYS	1	0.792	0.887	43.685	-7.406	-7.406	0.000	0.000	0.000	0.000
61	A	65	ALA	0	0.034	0.015	45.544	0.013	0.013	0.000	0.000	0.000	0.000
62	A	66	LYS	1	0.903	0.947	45.646	-6.697	-6.697	0.000	0.000	0.000	0.000
63	A	67	PRO	0	0.038	0.021	40.997	0.114	0.114	0.000	0.000	0.000	0.000
64	A	68	ILE	0	-0.026	-0.013	37.717	-0.095	-0.095	0.000	0.000	0.000	0.000
65	A	69	LYS	1	0.888	0.938	34.182	-8.914	-8.914	0.000	0.000	0.000	0.000
66	A	70	CYS	0	-0.079	-0.018	34.357	0.255	0.255	0.000	0.000	0.000	0.000
67	A	71	GLY	0	0.092	0.013	33.699	-0.362	-0.362	0.000	0.000	0.000	0.000
68	A	72	THR	0	-0.017	0.000	32.721	0.374	0.374	0.000	0.000	0.000	0.000
69	A	73	PHE	0	0.023	0.001	31.305	-0.300	-0.300	0.000	0.000	0.000	0.000
70	A	74	GLY	0	-0.004	0.003	32.785	-0.065	-0.065	0.000	0.000	0.000	0.000
71	A	75	ALA	0	0.039	0.024	33.561	-0.049	-0.049	0.000	0.000	0.000	0.000
72	A	76	THR	0	-0.009	0.034	35.454	-0.282	-0.282	0.000	0.000	0.000	0.000
73	A	77	SER	0	0.076	0.029	36.393	0.207	0.207	0.000	0.000	0.000	0.000
74	A	78	LEU	0	0.070	0.014	32.392	0.015	0.015	0.000	0.000	0.000	0.000
75	A	79	GLN	0	-0.030	-0.014	36.180	0.051	0.051	0.000	0.000	0.000	0.000
76	A	80	GLN	0	-0.016	0.007	39.350	-0.296	-0.296	0.000	0.000	0.000	0.000
77	A	81	ARG	1	0.821	0.887	32.364	-9.658	-9.658	0.000	0.000	0.000	0.000
78	A	82	TYR	0	-0.025	-0.028	37.070	0.016	0.016	0.000	0.000	0.000	0.000
79	A	83	LEU	0	-0.019	-0.004	34.517	0.173	0.173	0.000	0.000	0.000	0.000
80	A	84	ALA	0	0.004	0.006	37.485	-0.292	-0.292	0.000	0.000	0.000	0.000
81	A	85	THR	0	0.019	-0.009	37.359	0.233	0.233	0.000	0.000	0.000	0.000
82	A	86	GLY	0	0.067	0.027	38.713	-0.227	-0.227	0.000	0.000	0.000	0.000
83	A	87	ASP	-1	-0.794	-0.877	39.680	7.286	7.286	0.000	0.000	0.000	0.000
84	A	88	PHE	0	0.057	-0.017	39.000	-0.047	-0.047	0.000	0.000	0.000	0.000
85	A	89	GLY	0	-0.023	-0.003	43.683	-0.118	-0.118	0.000	0.000	0.000	0.000
86	A	90	GLY	0	0.001	0.009	45.180	-0.163	-0.163	0.000	0.000	0.000	0.000
87	A	91	ASN	0	-0.151	-0.100	45.701	-0.221	-0.221	0.000	0.000	0.000	0.000
88	A	92	LEU	0	0.043	0.035	41.525	0.216	0.216	0.000	0.000	0.000	0.000
89	A	93	HIS	0	-0.020	-0.006	42.808	-0.221	-0.221	0.000	0.000	0.000	0.000
90	A	94	ILE	0	0.021	0.021	41.340	0.271	0.271	0.000	0.000	0.000	0.000
91	A	95	TRP	0	0.042	0.008	40.432	-0.300	-0.300	0.000	0.000	0.000	0.000
92	A	96	ASN	0	0.095	0.049	41.011	0.358	0.358	0.000	0.000	0.000	0.000
93	A	97	LEU	0	0.011	-0.013	36.179	-0.112	-0.112	0.000	0.000	0.000	0.000
94	A	98	GLU	-1	-0.912	-0.951	40.314	8.040	8.040	0.000	0.000	0.000	0.000
95	A	99	ALA	0	-0.061	-0.035	42.377	-0.160	-0.160	0.000	0.000	0.000	0.000
96	A	100	PRO	0	-0.004	0.008	42.907	-0.079	-0.079	0.000	0.000	0.000	0.000
97	A	101	GLU	-1	-0.899	-0.938	45.051	6.573	6.573	0.000	0.000	0.000	0.000
98	A	102	MET	0	0.009	-0.004	48.532	-0.096	-0.096	0.000	0.000	0.000	0.000
99	A	103	PRO	0	-0.054	-0.011	46.343	0.117	0.117	0.000	0.000	0.000	0.000
100	A	104	VAL	0	0.003	0.001	44.901	-0.147	-0.147	0.000	0.000	0.000	0.000
101	A	105	TYR	0	-0.095	-0.069	45.614	-0.087	-0.087	0.000	0.000	0.000	0.000
102	A	106	SER	0	-0.007	-0.015	46.605	0.097	0.097	0.000	0.000	0.000	0.000
103	A	107	VAL	0	0.077	0.057	47.047	-0.126	-0.126	0.000	0.000	0.000	0.000
104	A	108	LYS	1	0.867	0.948	47.901	-6.279	-6.279	0.000	0.000	0.000	0.000
105	A	109	GLY	0	0.026	0.013	47.090	-0.097	-0.097	0.000	0.000	0.000	0.000
106	A	110	HIS	0	-0.030	-0.009	44.073	0.049	0.049	0.000	0.000	0.000	0.000
107	A	111	LYS	1	0.925	0.941	47.718	-6.232	-6.232	0.000	0.000	0.000	0.000
108	A	112	GLU	-1	-0.916	-0.951	45.788	6.639	6.639	0.000	0.000	0.000	0.000
109	A	113	ILE	0	-0.014	0.003	39.698	0.064	0.064	0.000	0.000	0.000	0.000
110	A	114	ILE	0	-0.022	0.015	39.270	0.021	0.021	0.000	0.000	0.000	0.000
111	A	115	ASN	0	-0.053	-0.042	37.133	0.163	0.163	0.000	0.000	0.000	0.000
112	A	116	ALA	0	-0.001	0.008	34.445	0.324	0.324	0.000	0.000	0.000	0.000
113	A	117	ILE	0	0.005	-0.003	34.714	-0.275	-0.275	0.000	0.000	0.000	0.000
114	A	118	ASP	-1	-0.728	-0.841	31.985	10.459	10.459	0.000	0.000	0.000	0.000
115	A	119	GLY	0	-0.041	-0.021	33.671	-0.370	-0.370	0.000	0.000	0.000	0.000
116	A	120	ILE	0	-0.018	-0.011	32.592	0.438	0.438	0.000	0.000	0.000	0.000
117	A	121	GLY	0	0.080	0.041	34.764	-0.304	-0.304	0.000	0.000	0.000	0.000
118	A	122	GLY	0	-0.004	0.007	35.920	-0.172	-0.172	0.000	0.000	0.000	0.000
119	A	123	LEU	0	-0.103	-0.079	31.017	0.276	0.276	0.000	0.000	0.000	0.000
120	A	124	GLY	0	-0.013	0.008	32.191	0.262	0.262	0.000	0.000	0.000	0.000
121	A	125	ILE	0	-0.070	-0.023	28.242	0.262	0.262	0.000	0.000	0.000	0.000
122	A	126	GLY	0	0.028	0.009	32.040	-0.144	-0.144	0.000	0.000	0.000	0.000
123	A	127	GLU	-1	-0.893	-0.932	34.036	8.961	8.961	0.000	0.000	0.000	0.000
124	A	128	GLY	0	0.026	0.026	37.192	-0.051	-0.051	0.000	0.000	0.000	0.000
125	A	129	ALA	0	-0.023	-0.010	39.779	0.120	0.120	0.000	0.000	0.000	0.000
126	A	130	PRO	0	-0.020	-0.015	39.163	0.099	0.099	0.000	0.000	0.000	0.000
127	A	131	GLU	-1	-0.826	-0.884	39.031	7.508	7.508	0.000	0.000	0.000	0.000
128	A	132	ILE	0	-0.035	-0.031	38.281	0.323	0.323	0.000	0.000	0.000	0.000
129	A	133	VAL	0	-0.003	0.020	36.214	-0.224	-0.224	0.000	0.000	0.000	0.000
130	A	134	THR	0	0.002	-0.010	38.011	0.216	0.216	0.000	0.000	0.000	0.000
131	A	135	GLY	0	0.046	0.011	38.659	-0.138	-0.138	0.000	0.000	0.000	0.000
132	A	136	SER	0	-0.053	-0.020	39.610	0.063	0.063	0.000	0.000	0.000	0.000
133	A	137	ARG	1	0.955	0.960	42.055	-7.177	-7.177	0.000	0.000	0.000	0.000
134	A	138	ASP	-1	-0.789	-0.875	43.164	6.791	6.791	0.000	0.000	0.000	0.000
135	A	139	GLY	0	0.023	0.021	43.434	-0.139	-0.139	0.000	0.000	0.000	0.000
136	A	140	THR	0	-0.100	-0.061	44.197	0.010	0.010	0.000	0.000	0.000	0.000
137	A	141	VAL	0	-0.018	-0.023	39.249	0.177	0.177	0.000	0.000	0.000	0.000
138	A	142	LYS	1	0.859	0.946	42.171	-6.912	-6.912	0.000	0.000	0.000	0.000
139	A	143	VAL	0	0.021	0.007	40.695	0.240	0.240	0.000	0.000	0.000	0.000
140	A	144	TRP	0	0.014	0.005	42.461	-0.278	-0.278	0.000	0.000	0.000	0.000
141	A	145	ASP	-1	-0.686	-0.816	42.965	7.291	7.291	0.000	0.000	0.000	0.000
142	A	146	PRO	0	-0.022	-0.021	42.421	-0.155	-0.155	0.000	0.000	0.000	0.000
143	A	147	ARG	1	0.805	0.863	45.639	-7.029	-7.029	0.000	0.000	0.000	0.000
144	A	148	GLN	0	-0.075	-0.033	48.485	-0.198	-0.198	0.000	0.000	0.000	0.000
145	A	149	LYS	1	0.909	0.958	49.014	-6.473	-6.473	0.000	0.000	0.000	0.000
146	A	150	ASP	-1	-0.885	-0.945	51.625	5.961	5.961	0.000	0.000	0.000	0.000
147	A	151	ASP	-1	-0.900	-0.937	51.556	5.989	5.989	0.000	0.000	0.000	0.000
148	A	152	PRO	0	-0.096	-0.031	46.813	0.083	0.083	0.000	0.000	0.000	0.000
149	A	153	VAL	0	0.000	-0.014	45.034	-0.136	-0.136	0.000	0.000	0.000	0.000
150	A	154	ALA	0	-0.002	0.004	44.205	-0.044	-0.044	0.000	0.000	0.000	0.000
151	A	155	ASN	0	-0.024	-0.046	45.817	0.183	0.183	0.000	0.000	0.000	0.000
152	A	156	MET	0	-0.044	-0.008	40.711	-0.104	-0.104	0.000	0.000	0.000	0.000
153	A	157	GLU	-1	-0.889	-0.948	44.359	6.484	6.484	0.000	0.000	0.000	0.000
154	A	158	PRO	0	-0.013	0.009	45.885	-0.054	-0.054	0.000	0.000	0.000	0.000
155	A	159	VAL	0	0.074	0.039	48.020	-0.099	-0.099	0.000	0.000	0.000	0.000
156	A	160	GLN	0	0.013	-0.014	51.429	0.029	0.029	0.000	0.000	0.000	0.000
157	A	161	GLY	0	-0.046	-0.018	54.200	-0.029	-0.029	0.000	0.000	0.000	0.000
158	A	162	GLU	-1	-0.930	-0.955	46.940	6.511	6.511	0.000	0.000	0.000	0.000
159	A	163	ASN	0	-0.035	-0.027	49.325	-0.031	-0.031	0.000	0.000	0.000	0.000
160	A	164	LYS	1	0.904	0.961	47.034	-6.131	-6.131	0.000	0.000	0.000	0.000
161	A	165	ARG	1	0.935	0.979	42.095	-7.118	-7.118	0.000	0.000	0.000	0.000
162	A	166	ASP	-1	-0.786	-0.882	40.733	7.696	7.696	0.000	0.000	0.000	0.000
163	A	167	CYS	0	-0.061	-0.015	37.860	0.205	0.205	0.000	0.000	0.000	0.000
164	A	168	TRP	0	-0.022	-0.029	33.967	0.118	0.118	0.000	0.000	0.000	0.000
165	A	169	THR	0	-0.021	-0.008	31.450	0.317	0.317	0.000	0.000	0.000	0.000
166	A	170	VAL	0	0.047	0.016	33.464	-0.241	-0.241	0.000	0.000	0.000	0.000
167	A	171	ALA	0	-0.037	0.000	30.202	0.265	0.265	0.000	0.000	0.000	0.000
168	A	172	PHE	0	0.030	0.014	32.234	-0.187	-0.187	0.000	0.000	0.000	0.000
169	A	173	GLY	0	-0.026	-0.025	30.940	0.472	0.472	0.000	0.000	0.000	0.000
170	A	174	ASN	0	-0.002	-0.013	30.983	-0.068	-0.068	0.000	0.000	0.000	0.000
171	A	175	ALA	0	0.029	0.034	32.601	-0.206	-0.206	0.000	0.000	0.000	0.000
172	A	176	TYR	0	-0.091	-0.070	32.301	0.119	0.119	0.000	0.000	0.000	0.000
173	A	177	ASN	0	0.008	-0.006	34.003	-0.191	-0.191	0.000	0.000	0.000	0.000
174	A	178	GLN	0	0.011	-0.018	37.781	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	179	GLU	-1	-0.798	-0.862	40.803	6.886	6.886	0.000	0.000	0.000	0.000
176	A	180	GLU	-1	-0.868	-0.883	36.721	8.078	8.078	0.000	0.000	0.000	0.000
177	A	181	ARG	1	0.805	0.855	36.319	-8.062	-8.062	0.000	0.000	0.000	0.000
178	A	182	VAL	0	-0.019	-0.001	33.742	-0.180	-0.180	0.000	0.000	0.000	0.000
179	A	183	VAL	0	0.022	0.007	35.426	0.220	0.220	0.000	0.000	0.000	0.000
180	A	184	CYS	0	-0.070	-0.010	31.555	-0.191	-0.191	0.000	0.000	0.000	0.000
181	A	185	ALA	0	0.017	0.004	34.202	0.145	0.145	0.000	0.000	0.000	0.000
182	A	186	GLY	0	0.036	0.002	33.905	0.014	0.014	0.000	0.000	0.000	0.000
183	A	187	TYR	0	-0.011	-0.015	34.915	-0.048	-0.048	0.000	0.000	0.000	0.000
184	A	188	ASP	-1	-0.798	-0.914	36.231	7.774	7.774	0.000	0.000	0.000	0.000
185	A	189	ASN	0	-0.037	-0.049	37.830	0.083	0.083	0.000	0.000	0.000	0.000
186	A	190	GLY	0	0.033	0.034	34.771	-0.045	-0.045	0.000	0.000	0.000	0.000
187	A	191	ASP	-1	-0.814	-0.864	35.137	7.705	7.705	0.000	0.000	0.000	0.000
188	A	192	ILE	0	-0.041	-0.021	30.943	0.208	0.208	0.000	0.000	0.000	0.000
189	A	193	LYS	1	0.822	0.904	35.243	-7.530	-7.530	0.000	0.000	0.000	0.000
190	A	194	LEU	0	0.004	-0.006	33.629	0.179	0.179	0.000	0.000	0.000	0.000
191	A	195	PHE	0	0.025	-0.013	36.675	-0.202	-0.202	0.000	0.000	0.000	0.000
192	A	196	ASP	-1	-0.878	-0.950	38.515	8.054	8.054	0.000	0.000	0.000	0.000
193	A	197	LEU	0	0.014	-0.020	39.572	-0.166	-0.166	0.000	0.000	0.000	0.000
194	A	198	ARG	1	0.774	0.886	40.882	-7.512	-7.512	0.000	0.000	0.000	0.000
195	A	199	ASN	0	-0.004	0.003	43.450	-0.294	-0.294	0.000	0.000	0.000	0.000
196	A	200	MET	0	0.007	-0.010	43.359	0.155	0.155	0.000	0.000	0.000	0.000
197	A	201	ALA	0	-0.018	0.008	42.763	-0.151	-0.151	0.000	0.000	0.000	0.000
198	A	202	LEU	0	-0.011	0.003	40.274	0.166	0.166	0.000	0.000	0.000	0.000
199	A	203	ARG	1	0.886	0.952	35.804	-8.237	-8.237	0.000	0.000	0.000	0.000
200	A	204	TRP	0	0.022	-0.005	31.171	0.098	0.098	0.000	0.000	0.000	0.000
201	A	205	GLU	-1	-0.807	-0.884	37.651	7.359	7.359	0.000	0.000	0.000	0.000
202	A	206	THR	0	-0.041	-0.015	32.736	-0.037	-0.037	0.000	0.000	0.000	0.000
203	A	207	ASN	0	0.004	-0.025	35.829	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	208	ILE	0	-0.056	-0.033	30.006	0.111	0.111	0.000	0.000	0.000	0.000
205	A	209	LYS	1	0.937	0.981	32.855	-8.189	-8.189	0.000	0.000	0.000	0.000
206	A	210	ASN	0	-0.057	-0.042	31.726	-0.421	-0.421	0.000	0.000	0.000	0.000
207	A	211	GLY	0	0.052	0.039	33.593	0.086	0.086	0.000	0.000	0.000	0.000
208	A	212	VAL	0	-0.031	-0.015	30.673	0.373	0.373	0.000	0.000	0.000	0.000
209	A	213	CYS	0	-0.054	-0.021	29.153	-0.190	-0.190	0.000	0.000	0.000	0.000
210	A	214	SER	0	-0.039	-0.033	26.665	0.132	0.132	0.000	0.000	0.000	0.000
211	A	215	LEU	0	0.056	0.026	27.963	0.179	0.179	0.000	0.000	0.000	0.000
212	A	216	GLU	-1	-0.782	-0.867	23.657	12.895	12.895	0.000	0.000	0.000	0.000
213	A	217	PHE	0	0.033	0.013	25.620	0.159	0.159	0.000	0.000	0.000	0.000
214	A	218	ASP	-1	-0.761	-0.868	21.402	12.920	12.920	0.000	0.000	0.000	0.000
215	A	219	ARG	1	0.760	0.834	22.596	-11.714	-11.714	0.000	0.000	0.000	0.000
216	A	220	LYS	1	0.819	0.897	25.205	-10.687	-10.687	0.000	0.000	0.000	0.000
217	A	221	ASP	-1	-0.750	-0.840	28.237	10.921	10.921	0.000	0.000	0.000	0.000
218	A	222	ILE	0	-0.011	0.008	25.050	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	223	SER	0	0.026	0.023	29.460	-0.036	-0.036	0.000	0.000	0.000	0.000
220	A	224	MET	0	0.040	0.019	28.612	0.423	0.423	0.000	0.000	0.000	0.000
221	A	225	ASN	0	-0.058	-0.031	22.183	-0.359	-0.359	0.000	0.000	0.000	0.000
222	A	226	LYS	1	0.820	0.905	18.944	-14.124	-14.124	0.000	0.000	0.000	0.000
223	A	227	LEU	0	-0.001	0.008	24.521	-0.036	-0.036	0.000	0.000	0.000	0.000
224	A	228	VAL	0	-0.004	0.001	21.245	0.020	0.020	0.000	0.000	0.000	0.000
225	A	229	ALA	0	0.026	0.027	24.612	-0.269	-0.269	0.000	0.000	0.000	0.000
226	A	230	THR	0	-0.039	-0.015	23.795	0.253	0.253	0.000	0.000	0.000	0.000
227	A	231	SER	0	0.015	-0.001	26.510	-0.447	-0.447	0.000	0.000	0.000	0.000
228	A	232	LEU	0	0.065	0.022	28.113	0.339	0.339	0.000	0.000	0.000	0.000
229	A	233	GLU	-1	-0.916	-0.966	28.934	9.775	9.775	0.000	0.000	0.000	0.000
230	A	234	GLY	0	-0.040	-0.009	24.802	0.187	0.187	0.000	0.000	0.000	0.000
231	A	235	LYS	1	0.887	0.945	23.665	-10.142	-10.142	0.000	0.000	0.000	0.000
232	A	236	PHE	0	-0.011	-0.009	18.118	-0.189	-0.189	0.000	0.000	0.000	0.000
233	A	237	HIS	0	0.011	0.004	23.817	0.166	0.166	0.000	0.000	0.000	0.000
234	A	238	VAL	0	0.017	0.018	19.976	0.106	0.106	0.000	0.000	0.000	0.000
235	A	239	PHE	0	0.011	-0.011	23.418	-0.126	-0.126	0.000	0.000	0.000	0.000
236	A	240	ASP	-1	-0.809	-0.886	24.584	11.537	11.537	0.000	0.000	0.000	0.000
237	A	241	MET	0	-0.022	-0.014	26.109	-0.335	-0.335	0.000	0.000	0.000	0.000
238	A	242	ARG	1	0.822	0.900	27.080	-10.882	-10.882	0.000	0.000	0.000	0.000
239	A	243	THR	0	0.000	0.006	29.581	-0.133	-0.133	0.000	0.000	0.000	0.000
240	A	244	GLN	0	-0.052	-0.030	31.746	0.204	0.204	0.000	0.000	0.000	0.000
241	A	245	HIS	0	0.040	0.016	34.519	-0.157	-0.157	0.000	0.000	0.000	0.000
242	A	246	PRO	0	0.001	-0.008	36.800	0.034	0.034	0.000	0.000	0.000	0.000
243	A	247	THR	0	-0.004	-0.003	39.919	-0.033	-0.033	0.000	0.000	0.000	0.000
244	A	248	LYS	1	0.830	0.926	35.949	-7.429	-7.429	0.000	0.000	0.000	0.000
245	A	249	GLY	0	-0.016	0.007	34.987	0.134	0.134	0.000	0.000	0.000	0.000
246	A	250	PHE	0	0.026	0.012	29.937	0.012	0.012	0.000	0.000	0.000	0.000
247	A	251	ALA	0	-0.025	0.001	27.720	0.013	0.013	0.000	0.000	0.000	0.000
248	A	252	SER	0	0.018	-0.006	25.653	0.206	0.206	0.000	0.000	0.000	0.000
249	A	253	VAL	0	-0.004	0.011	20.561	-0.158	-0.158	0.000	0.000	0.000	0.000
250	A	254	SER	0	-0.033	-0.009	23.302	-0.050	-0.050	0.000	0.000	0.000	0.000
251	A	255	GLU	-1	-0.831	-0.932	17.944	14.464	14.464	0.000	0.000	0.000	0.000
252	A	256	LYS	1	0.775	0.887	21.605	-11.711	-11.711	0.000	0.000	0.000	0.000
253	A	257	ALA	0	0.032	0.028	19.483	0.363	0.363	0.000	0.000	0.000	0.000
254	A	258	HIS	0	0.037	0.039	19.779	-0.074	-0.074	0.000	0.000	0.000	0.000
255	A	259	LYS	1	0.982	0.974	22.209	-10.985	-10.985	0.000	0.000	0.000	0.000
256	A	260	SER	0	-0.018	-0.030	25.120	-0.525	-0.525	0.000	0.000	0.000	0.000
257	A	261	THR	0	0.040	0.018	26.078	0.243	0.243	0.000	0.000	0.000	0.000
258	A	262	VAL	0	-0.034	-0.007	22.933	0.400	0.400	0.000	0.000	0.000	0.000
259	A	263	TRP	0	0.002	-0.013	25.458	-0.421	-0.421	0.000	0.000	0.000	0.000
260	A	264	GLN	0	-0.022	-0.017	24.344	-0.616	-0.616	0.000	0.000	0.000	0.000
261	A	265	VAL	0	0.021	0.015	20.685	0.636	0.636	0.000	0.000	0.000	0.000
262	A	266	ARG	1	0.839	0.921	20.973	-12.553	-12.553	0.000	0.000	0.000	0.000
263	A	267	HIS	0	0.006	-0.008	19.134	1.220	1.220	0.000	0.000	0.000	0.000
264	A	268	LEU	0	-0.075	-0.022	14.527	-0.132	-0.132	0.000	0.000	0.000	0.000
265	A	269	PRO	0	0.030	0.018	18.477	-0.189	-0.189	0.000	0.000	0.000	0.000
266	A	270	GLN	0	-0.034	-0.050	17.217	0.433	0.433	0.000	0.000	0.000	0.000
267	A	271	ASN	0	-0.024	-0.016	13.532	-0.533	-0.533	0.000	0.000	0.000	0.000
268	A	272	ARG	1	0.978	0.983	17.225	-13.432	-13.432	0.000	0.000	0.000	0.000
269	A	273	GLU	-1	-0.818	-0.896	14.772	14.401	14.401	0.000	0.000	0.000	0.000
270	A	274	LEU	0	-0.061	-0.028	10.843	0.598	0.598	0.000	0.000	0.000	0.000
271	A	275	PHE	0	0.019	0.017	14.827	-0.854	-0.854	0.000	0.000	0.000	0.000
272	A	276	LEU	0	0.019	0.025	14.793	0.920	0.920	0.000	0.000	0.000	0.000
273	A	277	THR	0	0.014	0.003	17.525	-0.897	-0.897	0.000	0.000	0.000	0.000
274	A	278	ALA	0	0.016	0.015	19.228	0.720	0.720	0.000	0.000	0.000	0.000
275	A	279	GLY	0	0.029	0.016	21.843	-0.602	-0.602	0.000	0.000	0.000	0.000
276	A	280	GLY	0	-0.030	-0.033	23.571	-0.095	-0.095	0.000	0.000	0.000	0.000
277	A	281	DAL	0	0.000	0.000	24.780	-0.286	-0.286	0.000	0.000	0.000	0.000
278	A	282	GLY	0	0.048	0.028	23.012	0.401	0.401	0.000	0.000	0.000	0.000
279	A	283	GLY	0	-0.054	-0.009	19.426	0.684	0.684	0.000	0.000	0.000	0.000
280	A	284	LEU	0	0.003	-0.006	16.693	-0.488	-0.488	0.000	0.000	0.000	0.000
281	A	285	HIS	0	-0.001	-0.003	14.857	1.187	1.187	0.000	0.000	0.000	0.000
282	A	286	LEU	0	-0.007	0.007	10.079	-0.725	-0.725	0.000	0.000	0.000	0.000
283	A	287	TRP	0	0.036	0.000	12.112	1.270	1.270	0.000	0.000	0.000	0.000
284	A	288	LYS	1	0.830	0.888	10.191	-19.546	-19.546	0.000	0.000	0.000	0.000
285	A	289	TYR	0	0.010	0.001	12.832	-0.404	-0.404	0.000	0.000	0.000	0.000
286	A	290	GLU	-1	-0.832	-0.904	12.067	19.703	19.703	0.000	0.000	0.000	0.000
287	A	291	TYR	0	-0.002	-0.002	15.507	-0.949	-0.949	0.000	0.000	0.000	0.000
288	A	292	PRO	0	0.022	0.013	18.480	0.322	0.322	0.000	0.000	0.000	0.000
289	A	293	ILE	0	-0.010	-0.020	19.936	-0.042	-0.042	0.000	0.000	0.000	0.000
290	A	294	GLN	0	0.016	0.009	22.290	-0.092	-0.092	0.000	0.000	0.000	0.000
291	A	295	ARG	1	0.805	0.867	22.451	-11.759	-11.759	0.000	0.000	0.000	0.000
292	A	296	SER	0	-0.029	-0.024	25.584	-0.077	-0.077	0.000	0.000	0.000	0.000
293	A	297	LYS	1	0.940	0.957	29.346	-9.215	-9.215	0.000	0.000	0.000	0.000
294	A	298	LYS	1	0.895	0.959	32.086	-7.652	-7.652	0.000	0.000	0.000	0.000
295	A	299	ASP	-1	-0.747	-0.866	35.385	7.604	7.604	0.000	0.000	0.000	0.000
296	A	300	SER	0	0.016	-0.007	37.113	-0.055	-0.055	0.000	0.000	0.000	0.000
297	A	301	GLU	-1	-0.943	-0.978	40.137	6.843	6.843	0.000	0.000	0.000	0.000
298	A	302	GLY	0	-0.076	-0.042	39.630	-0.086	-0.086	0.000	0.000	0.000	0.000
299	A	303	ILE	0	0.007	0.014	38.650	0.013	0.013	0.000	0.000	0.000	0.000
300	A	304	GLU	-1	-0.855	-0.912	33.233	8.901	8.901	0.000	0.000	0.000	0.000
301	A	305	MET	0	-0.033	-0.021	32.855	-0.019	-0.019	0.000	0.000	0.000	0.000
302	A	306	GLY	0	0.065	0.035	29.138	0.115	0.115	0.000	0.000	0.000	0.000
303	A	307	VAL	0	-0.099	-0.053	24.822	-0.237	-0.237	0.000	0.000	0.000	0.000
304	A	308	ALA	0	-0.009	0.004	23.939	0.270	0.270	0.000	0.000	0.000	0.000
305	A	309	GLY	0	0.031	0.017	19.900	-0.048	-0.048	0.000	0.000	0.000	0.000
306	A	310	SER	0	-0.040	-0.017	16.292	-0.024	-0.024	0.000	0.000	0.000	0.000
307	A	311	VAL	0	-0.006	-0.001	15.216	0.413	0.413	0.000	0.000	0.000	0.000
308	A	312	SER	0	0.025	0.017	10.633	0.278	0.278	0.000	0.000	0.000	0.000
309	A	313	LEU	0	-0.055	-0.019	11.533	0.637	0.637	0.000	0.000	0.000	0.000
310	A	314	LEU	0	-0.013	-0.010	7.194	1.548	1.548	0.000	0.000	0.000	0.000
311	A	315	GLN	0	-0.004	-0.008	7.219	0.407	0.407	0.000	0.000	0.000	0.000
312	A	316	ASN	0	-0.003	-0.006	10.009	-0.881	-0.881	0.000	0.000	0.000	0.000
313	A	317	VAL	0	0.000	0.022	12.527	0.393	0.393	0.000	0.000	0.000	0.000
314	A	318	THR	0	-0.008	-0.013	15.169	-0.493	-0.493	0.000	0.000	0.000	0.000
315	A	319	LEU	0	-0.003	-0.001	16.115	-0.025	-0.025	0.000	0.000	0.000	0.000
316	A	320	SER	0	-0.026	-0.030	19.939	-0.478	-0.478	0.000	0.000	0.000	0.000
317	A	321	THR	0	0.025	0.019	23.685	0.113	0.113	0.000	0.000	0.000	0.000
318	A	322	GLN	0	-0.012	-0.013	26.856	-0.266	-0.266	0.000	0.000	0.000	0.000
319	A	323	PRO	0	0.010	0.012	26.127	0.457	0.457	0.000	0.000	0.000	0.000
320	A	324	ILE	0	-0.015	0.016	21.219	-0.082	-0.082	0.000	0.000	0.000	0.000
321	A	325	SER	0	-0.018	-0.002	25.059	0.170	0.170	0.000	0.000	0.000	0.000
322	A	326	SER	0	-0.002	0.007	26.427	-0.144	-0.144	0.000	0.000	0.000	0.000
323	A	327	LEU	0	0.015	-0.012	19.383	0.364	0.364	0.000	0.000	0.000	0.000
324	A	328	ASP	-1	-0.771	-0.882	23.044	11.796	11.796	0.000	0.000	0.000	0.000
325	A	329	TRP	0	0.022	-0.014	14.374	0.953	0.953	0.000	0.000	0.000	0.000
326	A	330	SER	0	-0.015	0.001	20.605	-0.729	-0.729	0.000	0.000	0.000	0.000
327	A	331	PRO	0	0.020	0.014	21.120	0.665	0.665	0.000	0.000	0.000	0.000
328	A	332	ASP	-1	-0.842	-0.935	23.001	12.593	12.593	0.000	0.000	0.000	0.000
329	A	333	LYS	1	0.940	0.968	19.072	-14.288	-14.288	0.000	0.000	0.000	0.000
330	A	334	ARG	1	1.023	0.999	12.666	-22.585	-22.585	0.000	0.000	0.000	0.000
331	A	335	GLY	0	-0.004	0.010	14.153	0.949	0.949	0.000	0.000	0.000	0.000
332	A	336	LEU	0	-0.019	0.012	15.145	0.415	0.415	0.000	0.000	0.000	0.000
333	A	337	CYS	0	-0.045	-0.021	17.847	-0.624	-0.624	0.000	0.000	0.000	0.000
334	A	338	VAL	0	0.046	0.042	19.530	0.106	0.106	0.000	0.000	0.000	0.000
335	A	339	CYS	0	-0.009	-0.004	21.195	0.038	0.038	0.000	0.000	0.000	0.000
336	A	340	SER	0	0.088	0.051	23.524	-0.114	-0.114	0.000	0.000	0.000	0.000
337	A	341	SER	0	-0.055	-0.039	25.540	0.165	0.165	0.000	0.000	0.000	0.000
338	A	342	PHE	0	0.024	-0.001	27.549	-0.280	-0.280	0.000	0.000	0.000	0.000
339	A	343	ASP	-1	-0.805	-0.891	26.737	11.356	11.356	0.000	0.000	0.000	0.000
340	A	344	GLN	0	-0.013	0.008	30.227	-0.133	-0.133	0.000	0.000	0.000	0.000
341	A	345	THR	0	-0.022	0.004	25.497	-0.014	-0.014	0.000	0.000	0.000	0.000
342	A	346	VAL	0	-0.025	-0.002	25.833	0.136	0.136	0.000	0.000	0.000	0.000
343	A	347	ARG	1	0.796	0.857	21.033	-12.899	-12.899	0.000	0.000	0.000	0.000
344	A	348	VAL	0	-0.007	-0.003	19.809	-0.006	-0.006	0.000	0.000	0.000	0.000
345	A	349	LEU	0	-0.017	-0.014	16.102	0.514	0.514	0.000	0.000	0.000	0.000
346	A	350	ILE	0	0.010	0.003	12.420	-0.293	-0.293	0.000	0.000	0.000	0.000
347	A	351	VAL	0	-0.029	-0.013	10.796	1.141	1.141	0.000	0.000	0.000	0.000
348	A	352	THR	0	-0.027	-0.009	7.439	2.266	2.266	0.000	0.000	0.000	0.000
349	A	353	LYS	1	0.815	0.873	1.723	-160.853	-170.375	34.660	-15.508	-9.629	0.177

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLU)