FMO DATABASE

FMODB ID: GNMM1

Calculation Name: 3DOA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DOA

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptAll
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	272
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3883584.873878
FMO2-HF: Nuclear repulsion	3773322.914239
FMO2-HF: Total energy	-110261.959639
FMO2-MP2: Total energy	-110585.591996

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:1:MET)

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

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.
-8.346	-2.435	9.032	-4.665	-10.278	-0.025

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.034 / q_NPA : -0.032

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	3	TYR	0	0.023	0.013	3.373	-1.131	0.996	-0.008	-0.949	-1.170	-0.002
4	A	4	ASP	-1	-0.766	-0.847	3.772	-4.787	-4.289	0.004	-0.223	-0.280	-0.001
5	A	5	GLY	0	0.023	0.030	5.463	0.595	0.595	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.003	0.014	8.127	0.319	0.319	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.037	0.013	8.250	0.220	0.220	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.044	-0.041	8.426	0.214	0.214	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.911	0.968	10.868	0.765	0.765	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.804	0.889	13.143	0.562	0.562	0.000	0.000	0.000	0.000
11	A	11	MET	0	-0.020	0.014	12.831	0.134	0.134	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.014	0.000	14.429	0.104	0.104	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.814	-0.883	16.667	-0.390	-0.390	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.071	-0.043	17.412	0.059	0.059	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.019	-0.003	16.211	0.046	0.046	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.055	-0.029	20.170	0.061	0.061	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.001	0.012	22.054	0.026	0.026	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.009	-0.003	21.323	0.028	0.028	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.018	0.008	25.030	0.000	0.000	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.053	-0.039	26.659	0.023	0.023	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.014	0.009	28.447	0.018	0.018	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.859	0.917	28.934	0.164	0.164	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.058	0.033	25.410	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	HIS	0	-0.025	-0.003	27.715	0.025	0.025	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.877	0.920	27.347	0.173	0.173	0.000	0.000	0.000	0.000
26	A	26	ILE	0	0.006	0.036	23.147	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.026	-0.020	23.549	0.023	0.023	0.000	0.000	0.000	0.000
28	A	28	GLN	0	0.022	-0.007	20.265	-0.024	-0.024	0.000	0.000	0.000	0.000
29	A	29	PRO	0	-0.049	-0.015	19.194	0.023	0.023	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.747	-0.856	16.611	-0.272	-0.272	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.027	-0.032	18.683	-0.020	-0.020	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.863	-0.933	13.310	-0.402	-0.402	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.031	-0.021	14.224	-0.126	-0.126	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.018	-0.010	16.088	0.064	0.064	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.028	-0.016	17.581	-0.025	-0.025	0.000	0.000	0.000	0.000
36	A	36	MET	0	0.006	0.000	20.198	0.027	0.027	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.040	-0.021	22.305	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.072	0.034	23.276	0.011	0.011	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.814	0.887	25.895	0.160	0.160	0.000	0.000	0.000	0.000
40	A	40	GLN	0	0.040	0.011	28.433	0.013	0.013	0.000	0.000	0.000	0.000
41	A	41	ASN	0	0.023	0.001	30.403	0.012	0.012	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.924	0.961	33.913	0.122	0.122	0.000	0.000	0.000	0.000
43	A	43	GLN	0	0.028	0.039	30.206	0.010	0.010	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.016	-0.016	27.961	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	45	HIS	0	0.069	0.037	23.460	0.003	0.003	0.000	0.000	0.000	0.000
46	A	46	GLN	0	0.023	0.013	21.034	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.059	0.048	17.550	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.029	-0.015	13.550	0.031	0.031	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.022	-0.001	13.853	-0.074	-0.074	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.024	-0.012	10.874	0.071	0.071	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.007	0.015	10.737	-0.195	-0.195	0.000	0.000	0.000	0.000
52	A	52	HIS	0	0.068	0.039	9.702	-0.122	-0.122	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.041	-0.029	8.261	-0.241	-0.241	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.043	-0.020	6.073	-0.197	-0.197	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.009	-0.010	5.190	-0.230	-0.173	-0.001	0.000	-0.056	0.000
56	A	56	SER	0	-0.056	-0.016	6.565	0.041	0.041	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.875	0.934	6.217	0.086	0.086	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.007	0.005	8.719	0.210	0.210	0.000	0.000	0.000	0.000
59	A	59	GLN	0	0.057	0.021	11.977	-0.076	-0.076	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.012	0.002	14.340	0.028	0.028	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.074	-0.051	16.699	0.004	0.004	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.029	-0.023	18.515	0.007	0.007	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.853	0.929	18.905	0.199	0.199	0.000	0.000	0.000	0.000
64	A	71	PRO	0	0.033	-0.002	27.961	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	72	PRO	0	0.037	0.037	24.343	0.009	0.009	0.000	0.000	0.000	0.000
66	A	73	MET	0	-0.012	-0.006	25.869	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	74	PHE	0	0.085	0.042	19.385	0.008	0.008	0.000	0.000	0.000	0.000
68	A	75	ALA	0	0.057	0.031	24.076	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	76	ARG	1	0.868	0.930	25.077	0.155	0.155	0.000	0.000	0.000	0.000
70	A	77	VAL	0	0.021	0.014	26.698	0.007	0.007	0.000	0.000	0.000	0.000
71	A	78	PHE	0	0.047	0.006	20.436	0.000	0.000	0.000	0.000	0.000	0.000
72	A	79	ARG	1	0.754	0.842	26.106	0.192	0.192	0.000	0.000	0.000	0.000
73	A	80	LYS	1	0.824	0.897	28.971	0.161	0.161	0.000	0.000	0.000	0.000
74	A	81	HIS	0	0.064	0.046	28.321	0.004	0.004	0.000	0.000	0.000	0.000
75	A	82	LEU	0	-0.005	0.021	24.338	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	83	GLU	-1	-0.809	-0.896	28.556	-0.192	-0.192	0.000	0.000	0.000	0.000
77	A	84	GLY	0	-0.022	-0.004	30.081	0.011	0.011	0.000	0.000	0.000	0.000
78	A	85	GLY	0	0.014	0.005	30.674	0.010	0.010	0.000	0.000	0.000	0.000
79	A	86	ILE	0	-0.090	-0.041	30.122	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	87	ILE	0	0.031	0.018	23.482	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	88	GLU	-1	-0.814	-0.912	26.997	-0.213	-0.213	0.000	0.000	0.000	0.000
82	A	89	SER	0	-0.066	-0.054	23.589	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	90	ILE	0	0.034	0.016	18.628	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	91	LYS	1	0.806	0.900	19.142	0.487	0.487	0.000	0.000	0.000	0.000
85	A	92	GLN	0	0.022	-0.017	11.236	0.088	0.088	0.000	0.000	0.000	0.000
86	A	93	ILE	0	-0.055	-0.019	14.666	0.092	0.092	0.000	0.000	0.000	0.000
87	A	94	GLY	0	0.050	0.030	13.481	-0.103	-0.103	0.000	0.000	0.000	0.000
88	A	95	ASN	0	-0.033	-0.045	9.264	0.036	0.036	0.000	0.000	0.000	0.000
89	A	96	ASP	-1	-0.762	-0.869	8.190	-2.214	-2.214	0.000	0.000	0.000	0.000
90	A	97	ARG	1	0.771	0.892	2.524	5.324	6.723	2.305	-1.035	-2.668	-0.008
91	A	98	ARG	1	0.812	0.885	8.416	1.135	1.135	0.000	0.000	0.000	0.000
92	A	99	ILE	0	0.005	0.011	10.868	0.088	0.088	0.000	0.000	0.000	0.000
93	A	100	GLU	-1	-0.783	-0.862	14.547	-0.526	-0.526	0.000	0.000	0.000	0.000
94	A	101	ILE	0	-0.005	-0.004	18.074	0.016	0.016	0.000	0.000	0.000	0.000
95	A	102	ASP	-1	-0.765	-0.816	20.906	-0.396	-0.396	0.000	0.000	0.000	0.000
96	A	103	ILE	0	-0.027	-0.027	23.786	0.015	0.015	0.000	0.000	0.000	0.000
97	A	104	LYS	1	0.818	0.927	27.030	0.213	0.213	0.000	0.000	0.000	0.000
98	A	105	SER	0	-0.019	-0.037	30.809	0.007	0.007	0.000	0.000	0.000	0.000
99	A	106	LYS	1	0.820	0.909	32.982	0.150	0.150	0.000	0.000	0.000	0.000
100	A	107	ASP	-1	-0.762	-0.878	35.272	-0.153	-0.153	0.000	0.000	0.000	0.000
101	A	108	GLU	-1	-0.863	-0.936	36.822	-0.141	-0.141	0.000	0.000	0.000	0.000
102	A	109	ILE	0	-0.040	-0.008	39.267	0.008	0.008	0.000	0.000	0.000	0.000
103	A	110	GLY	0	-0.008	0.011	40.375	0.006	0.006	0.000	0.000	0.000	0.000
104	A	111	ASP	-1	-0.884	-0.930	39.939	-0.131	-0.131	0.000	0.000	0.000	0.000
105	A	112	THR	0	-0.107	-0.074	36.357	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	113	ILE	0	-0.015	0.004	31.851	0.001	0.001	0.000	0.000	0.000	0.000
107	A	114	TYR	0	-0.017	-0.013	29.923	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	115	ARG	1	0.815	0.899	26.363	0.242	0.242	0.000	0.000	0.000	0.000
109	A	116	THR	0	-0.001	-0.009	21.040	0.004	0.004	0.000	0.000	0.000	0.000
110	A	117	VAL	0	-0.024	-0.005	18.554	0.004	0.004	0.000	0.000	0.000	0.000
111	A	118	ILE	0	0.013	0.004	15.810	-0.027	-0.027	0.000	0.000	0.000	0.000
112	A	119	LEU	0	-0.016	-0.006	11.762	0.053	0.053	0.000	0.000	0.000	0.000
113	A	120	GLU	-1	-0.767	-0.866	11.018	-0.948	-0.948	0.000	0.000	0.000	0.000
114	A	121	ILE	0	-0.003	0.010	5.216	0.107	0.107	0.000	0.000	0.000	0.000
115	A	122	MET	0	-0.007	-0.013	5.773	-0.901	-0.901	0.000	0.000	0.000	0.000
116	A	123	GLY	0	0.060	0.039	5.427	0.451	0.451	0.000	0.000	0.000	0.000
117	A	124	LYS	1	0.999	1.003	6.311	0.240	0.240	0.000	0.000	0.000	0.000
118	A	125	HIS	0	-0.046	-0.025	9.054	0.227	0.227	0.000	0.000	0.000	0.000
119	A	126	SER	0	-0.034	0.006	8.269	-0.163	-0.163	0.000	0.000	0.000	0.000
120	A	127	ASN	0	0.024	-0.014	10.283	0.216	0.216	0.000	0.000	0.000	0.000
121	A	128	LEU	0	0.021	0.021	13.517	-0.090	-0.090	0.000	0.000	0.000	0.000
122	A	129	ILE	0	-0.020	-0.012	16.171	0.071	0.071	0.000	0.000	0.000	0.000
123	A	130	LEU	0	-0.009	0.010	19.304	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	131	VAL	0	-0.020	-0.008	22.261	0.016	0.016	0.000	0.000	0.000	0.000
125	A	132	ASP	-1	-0.770	-0.889	24.836	-0.253	-0.253	0.000	0.000	0.000	0.000
126	A	133	GLU	-1	-0.767	-0.892	27.163	-0.251	-0.251	0.000	0.000	0.000	0.000
127	A	134	ASN	0	-0.091	-0.046	29.050	0.002	0.002	0.000	0.000	0.000	0.000
128	A	135	ARG	1	0.803	0.873	19.854	0.464	0.464	0.000	0.000	0.000	0.000
129	A	136	LYS	1	0.907	0.963	24.941	0.203	0.203	0.000	0.000	0.000	0.000
130	A	137	ILE	0	-0.030	-0.026	22.203	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	138	ILE	0	-0.068	-0.024	25.413	0.028	0.028	0.000	0.000	0.000	0.000
132	A	139	GLU	-1	-0.811	-0.917	23.884	-0.246	-0.246	0.000	0.000	0.000	0.000
133	A	140	GLY	0	-0.027	-0.020	20.564	-0.035	-0.035	0.000	0.000	0.000	0.000
134	A	141	PHE	0	-0.049	-0.015	16.723	0.029	0.029	0.000	0.000	0.000	0.000
135	A	142	LYS	1	0.871	0.926	12.811	0.661	0.661	0.000	0.000	0.000	0.000
136	A	143	HIS	0	-0.013	-0.016	18.624	-0.017	-0.017	0.000	0.000	0.000	0.000
137	A	144	LEU	0	-0.064	-0.021	16.185	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	145	THR	0	0.059	0.002	20.720	0.003	0.003	0.000	0.000	0.000	0.000
139	A	146	PRO	0	-0.064	-0.034	20.438	0.015	0.015	0.000	0.000	0.000	0.000
140	A	147	ASN	0	0.012	0.011	23.750	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	148	THR	0	0.059	0.014	26.602	0.000	0.000	0.000	0.000	0.000	0.000
142	A	149	ASN	0	-0.050	-0.016	26.269	0.006	0.006	0.000	0.000	0.000	0.000
143	A	150	HIS	0	0.023	0.031	17.995	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	151	TYR	0	0.013	0.001	15.476	-0.017	-0.017	0.000	0.000	0.000	0.000
145	A	152	ARG	1	0.780	0.865	14.293	0.637	0.637	0.000	0.000	0.000	0.000
146	A	153	THR	0	0.005	0.020	19.695	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	154	VAL	0	-0.027	-0.022	18.316	-0.025	-0.025	0.000	0.000	0.000	0.000
148	A	155	MET	0	0.036	0.016	21.746	0.016	0.016	0.000	0.000	0.000	0.000
149	A	156	PRO	0	0.034	0.017	24.892	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	157	GLY	0	-0.030	0.005	27.501	0.013	0.013	0.000	0.000	0.000	0.000
151	A	158	PHE	0	-0.001	-0.003	25.259	0.011	0.011	0.000	0.000	0.000	0.000
152	A	159	ASN	0	0.042	0.017	25.009	0.000	0.000	0.000	0.000	0.000	0.000
153	A	160	TYR	0	-0.043	-0.043	15.409	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	161	GLU	-1	-0.872	-0.930	19.096	-0.371	-0.371	0.000	0.000	0.000	0.000
155	A	162	ALA	0	-0.009	0.006	14.770	-0.051	-0.051	0.000	0.000	0.000	0.000
156	A	163	PRO	0	-0.022	-0.023	10.939	0.044	0.044	0.000	0.000	0.000	0.000
157	A	164	PRO	0	-0.020	-0.017	11.652	0.004	0.004	0.000	0.000	0.000	0.000
158	A	165	THR	0	0.005	0.016	10.124	0.028	0.028	0.000	0.000	0.000	0.000
159	A	166	GLN	0	-0.029	-0.028	9.032	0.019	0.019	0.000	0.000	0.000	0.000
160	A	167	HIS	0	-0.007	-0.008	11.784	0.012	0.012	0.000	0.000	0.000	0.000
161	A	168	LYS	1	0.796	0.915	6.103	1.091	1.091	0.000	0.000	0.000	0.000
162	A	169	ILE	0	0.023	0.017	11.661	0.002	0.002	0.000	0.000	0.000	0.000
163	A	170	ASN	0	0.054	0.008	11.724	-0.161	-0.161	0.000	0.000	0.000	0.000
164	A	171	PRO	0	-0.058	-0.030	10.034	0.094	0.094	0.000	0.000	0.000	0.000
165	A	172	TYR	0	-0.047	-0.053	13.092	0.051	0.051	0.000	0.000	0.000	0.000
166	A	173	ASP	-1	-0.897	-0.922	16.144	-0.417	-0.417	0.000	0.000	0.000	0.000
167	A	174	ILE	0	-0.052	-0.028	15.393	0.028	0.028	0.000	0.000	0.000	0.000
168	A	175	THR	0	-0.008	-0.005	18.264	0.003	0.003	0.000	0.000	0.000	0.000
169	A	176	GLY	0	0.064	0.008	18.232	0.001	0.001	0.000	0.000	0.000	0.000
170	A	177	ALA	0	-0.037	-0.031	19.277	0.021	0.021	0.000	0.000	0.000	0.000
171	A	178	GLU	-1	-0.852	-0.920	20.499	-0.166	-0.166	0.000	0.000	0.000	0.000
172	A	179	VAL	0	0.015	0.008	15.111	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	180	LEU	0	-0.031	-0.011	17.536	0.016	0.016	0.000	0.000	0.000	0.000
174	A	181	LYS	1	0.806	0.918	20.111	0.173	0.173	0.000	0.000	0.000	0.000
175	A	182	TYR	0	-0.021	-0.009	15.600	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	183	ILE	0	-0.023	-0.004	13.358	0.006	0.006	0.000	0.000	0.000	0.000
177	A	184	ASP	-1	-0.780	-0.875	16.862	0.112	0.112	0.000	0.000	0.000	0.000
178	A	185	PHE	0	0.001	-0.016	18.101	0.035	0.035	0.000	0.000	0.000	0.000
179	A	186	ASN	0	-0.073	-0.046	20.128	0.030	0.030	0.000	0.000	0.000	0.000
180	A	187	ALA	0	-0.015	0.017	17.118	0.021	0.021	0.000	0.000	0.000	0.000
181	A	188	GLY	0	0.025	0.023	17.709	0.021	0.021	0.000	0.000	0.000	0.000
182	A	189	ASN	0	-0.054	-0.040	12.644	0.077	0.077	0.000	0.000	0.000	0.000
183	A	190	ILE	0	0.037	0.011	12.447	0.031	0.031	0.000	0.000	0.000	0.000
184	A	191	ALA	0	0.086	0.044	9.804	-0.086	-0.086	0.000	0.000	0.000	0.000
185	A	192	LYS	1	0.980	0.979	7.851	-0.779	-0.779	0.000	0.000	0.000	0.000
186	A	193	GLN	0	-0.027	-0.018	8.387	-0.218	-0.218	0.000	0.000	0.000	0.000
187	A	194	LEU	0	0.048	0.025	9.702	-0.139	-0.139	0.000	0.000	0.000	0.000
188	A	195	LEU	0	-0.005	0.011	2.340	-0.684	-0.471	1.465	-0.211	-1.466	-0.001
189	A	196	ASN	0	-0.034	-0.020	5.849	-0.453	-0.453	0.000	0.000	0.000	0.000
190	A	197	GLN	0	0.016	0.005	8.107	-0.147	-0.147	0.000	0.000	0.000	0.000
191	A	198	PHE	0	-0.006	0.011	8.753	0.003	0.003	0.000	0.000	0.000	0.000
192	A	199	GLU	-1	-0.820	-0.910	7.092	-1.318	-1.318	0.000	0.000	0.000	0.000
193	A	200	GLY	0	0.006	0.012	6.158	0.142	0.142	0.000	0.000	0.000	0.000
194	A	201	PHE	0	0.035	0.009	5.086	-0.559	-0.465	-0.001	-0.022	-0.071	0.000
195	A	202	SER	0	0.000	-0.037	2.588	-5.387	-2.656	1.216	-1.711	-2.237	-0.015
196	A	203	PRO	0	0.038	0.015	2.918	-0.298	-1.506	4.052	-0.514	-2.330	0.002
197	A	204	LEU	0	0.019	0.039	5.582	-0.699	-0.699	0.000	0.000	0.000	0.000
198	A	205	ILE	0	0.038	0.021	6.794	-0.192	-0.192	0.000	0.000	0.000	0.000
199	A	206	THR	0	-0.071	-0.048	6.949	-0.032	-0.032	0.000	0.000	0.000	0.000
200	A	207	ASN	0	-0.029	-0.032	9.381	-0.147	-0.147	0.000	0.000	0.000	0.000
201	A	208	GLU	-1	-0.755	-0.857	11.338	0.229	0.229	0.000	0.000	0.000	0.000
202	A	209	ILE	0	-0.038	-0.024	11.023	-0.068	-0.068	0.000	0.000	0.000	0.000
203	A	210	VAL	0	-0.032	-0.043	13.376	-0.035	-0.035	0.000	0.000	0.000	0.000
204	A	211	SER	0	-0.027	-0.011	15.410	-0.036	-0.036	0.000	0.000	0.000	0.000
205	A	212	ARG	1	0.691	0.806	16.547	-0.134	-0.134	0.000	0.000	0.000	0.000
206	A	213	ARG	1	0.786	0.878	19.200	-0.108	-0.108	0.000	0.000	0.000	0.000
207	A	214	GLN	0	-0.003	0.008	20.993	0.014	0.014	0.000	0.000	0.000	0.000
208	A	215	PHE	0	-0.011	-0.012	22.136	0.021	0.021	0.000	0.000	0.000	0.000
209	A	216	MET	0	0.002	0.031	17.073	-0.024	-0.024	0.000	0.000	0.000	0.000
210	A	217	THR	0	0.008	0.002	20.333	0.000	0.000	0.000	0.000	0.000	0.000
211	A	218	SER	0	0.041	0.009	21.931	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	219	SER	0	-0.004	-0.008	23.406	-0.014	-0.014	0.000	0.000	0.000	0.000
213	A	220	THR	0	0.028	0.008	22.475	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	221	LEU	0	0.011	0.007	15.189	0.003	0.003	0.000	0.000	0.000	0.000
215	A	222	PRO	0	-0.043	-0.018	18.268	-0.019	-0.019	0.000	0.000	0.000	0.000
216	A	223	GLU	-1	-0.820	-0.915	19.917	0.026	0.026	0.000	0.000	0.000	0.000
217	A	224	ALA	0	0.027	0.023	17.380	-0.017	-0.017	0.000	0.000	0.000	0.000
218	A	225	PHE	0	-0.010	-0.001	12.602	-0.011	-0.011	0.000	0.000	0.000	0.000
219	A	226	ASP	-1	-0.791	-0.906	16.328	-0.179	-0.179	0.000	0.000	0.000	0.000
220	A	227	GLU	-1	-0.869	-0.904	19.056	0.038	0.038	0.000	0.000	0.000	0.000
221	A	228	VAL	0	0.045	0.016	13.164	-0.026	-0.026	0.000	0.000	0.000	0.000
222	A	229	MET	0	-0.005	-0.008	11.587	-0.105	-0.105	0.000	0.000	0.000	0.000
223	A	230	ALA	0	-0.025	0.006	15.973	-0.046	-0.046	0.000	0.000	0.000	0.000
224	A	231	GLU	-1	-0.785	-0.862	16.916	-0.032	-0.032	0.000	0.000	0.000	0.000
225	A	232	THR	0	-0.074	-0.020	12.598	-0.049	-0.049	0.000	0.000	0.000	0.000
226	A	233	LYS	1	0.853	0.907	15.663	0.240	0.240	0.000	0.000	0.000	0.000
227	A	234	LEU	0	-0.018	0.013	19.001	0.011	0.011	0.000	0.000	0.000	0.000
228	A	235	PRO	0	-0.012	-0.003	19.000	-0.047	-0.047	0.000	0.000	0.000	0.000
229	A	236	PRO	0	0.021	0.007	16.124	0.018	0.018	0.000	0.000	0.000	0.000
230	A	237	THR	0	-0.056	-0.024	17.101	0.045	0.045	0.000	0.000	0.000	0.000
231	A	238	PRO	0	-0.037	-0.009	15.208	0.009	0.009	0.000	0.000	0.000	0.000
232	A	239	ILE	0	-0.022	-0.010	14.190	0.039	0.039	0.000	0.000	0.000	0.000
233	A	240	PHE	0	0.014	0.004	13.146	0.015	0.015	0.000	0.000	0.000	0.000
234	A	241	HIS	0	-0.019	-0.021	12.291	0.051	0.051	0.000	0.000	0.000	0.000
235	A	242	LYS	1	0.825	0.902	13.790	-0.399	-0.399	0.000	0.000	0.000	0.000
236	A	243	ASN	0	0.039	0.036	14.529	-0.094	-0.094	0.000	0.000	0.000	0.000
237	A	244	HIS	0	-0.046	-0.063	16.411	0.031	0.031	0.000	0.000	0.000	0.000
238	A	245	GLU	-1	-0.941	-0.948	19.201	0.426	0.426	0.000	0.000	0.000	0.000
239	A	246	THR	0	-0.039	-0.026	14.011	0.039	0.039	0.000	0.000	0.000	0.000
240	A	247	GLY	0	-0.011	0.011	16.348	0.043	0.043	0.000	0.000	0.000	0.000
241	A	248	LYS	1	0.756	0.840	8.091	-2.228	-2.228	0.000	0.000	0.000	0.000
242	A	249	GLU	-1	-0.752	-0.850	11.764	0.326	0.326	0.000	0.000	0.000	0.000
243	A	250	ASP	-1	-0.861	-0.917	7.949	2.537	2.537	0.000	0.000	0.000	0.000
244	A	251	PHE	0	0.001	0.003	5.552	-0.252	-0.252	0.000	0.000	0.000	0.000
245	A	252	TYR	0	-0.028	-0.050	6.681	0.167	0.167	0.000	0.000	0.000	0.000
246	A	253	PHE	0	0.023	0.005	9.516	0.009	0.009	0.000	0.000	0.000	0.000
247	A	254	ILE	0	0.055	0.027	12.911	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	255	LYS	1	0.963	0.979	14.049	-0.041	-0.041	0.000	0.000	0.000	0.000
249	A	256	LEU	0	0.007	0.016	10.110	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	257	ASN	0	0.053	0.019	14.716	0.078	0.078	0.000	0.000	0.000	0.000
251	A	258	GLN	0	-0.037	-0.021	9.786	0.180	0.180	0.000	0.000	0.000	0.000
252	A	259	PHE	0	-0.014	-0.015	9.840	0.122	0.122	0.000	0.000	0.000	0.000
253	A	260	ASN	0	-0.037	0.014	14.819	-0.050	-0.050	0.000	0.000	0.000	0.000
254	A	261	ASP	-1	-0.959	-0.985	17.032	0.392	0.392	0.000	0.000	0.000	0.000
255	A	262	ASP	-1	-0.788	-0.895	19.585	0.273	0.273	0.000	0.000	0.000	0.000
256	A	263	THR	0	-0.056	-0.032	16.504	0.046	0.046	0.000	0.000	0.000	0.000
257	A	264	VAL	0	0.004	0.016	17.697	-0.033	-0.033	0.000	0.000	0.000	0.000
258	A	265	THR	0	-0.012	-0.009	17.576	0.007	0.007	0.000	0.000	0.000	0.000
259	A	266	TYR	0	-0.020	-0.023	17.001	0.013	0.013	0.000	0.000	0.000	0.000
260	A	267	ASP	-1	-0.878	-0.933	19.529	-0.093	-0.093	0.000	0.000	0.000	0.000
261	A	268	SER	0	-0.057	-0.062	18.560	-0.047	-0.047	0.000	0.000	0.000	0.000
262	A	269	LEU	0	0.032	-0.006	12.648	0.034	0.034	0.000	0.000	0.000	0.000
263	A	270	ASN	0	-0.005	0.000	13.661	-0.080	-0.080	0.000	0.000	0.000	0.000
264	A	271	ASP	-1	-0.804	-0.872	15.642	-0.160	-0.160	0.000	0.000	0.000	0.000
265	A	272	LEU	0	-0.030	0.003	12.271	0.026	0.026	0.000	0.000	0.000	0.000
266	A	273	LEU	0	-0.026	-0.016	9.494	0.039	0.039	0.000	0.000	0.000	0.000
267	A	274	ASP	-1	-0.760	-0.848	12.423	-0.187	-0.187	0.000	0.000	0.000	0.000
268	A	275	ARG	1	0.866	0.932	14.370	-0.236	-0.236	0.000	0.000	0.000	0.000
269	A	276	PHE	0	-0.051	-0.028	7.429	0.086	0.086	0.000	0.000	0.000	0.000
270	A	277	TYR	0	-0.074	-0.052	5.427	0.023	0.023	0.000	0.000	0.000	0.000
271	A	278	ASP	-1	-0.927	-0.939	12.207	0.007	0.007	0.000	0.000	0.000	0.000
272	A	279	ALA	0	-0.057	-0.016	13.523	0.005	0.005	0.000	0.000	0.000	0.000

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