FMO DATABASE

FMODB ID: MNZLZ

Calculation Name: 4PZ9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4PZ9

Chain ID: A

ChEMBL ID:

UniProt ID: P9WIC7

Base Structure: X-ray

Registration Date: 2023-09-23

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	214
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2431980.042994
FMO2-HF: Nuclear repulsion	2351374.342235
FMO2-HF: Total energy	-80605.700759
FMO2-MP2: Total energy	-80845.001419

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:2:ARG)

Summations of interaction energy for fragment #1(A:2:ARG)

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.
-64.544	-55.549	9.599	-5.664	-12.931	-0.044

Interaction energy analysis for fragmet #1(A:2:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.960 / q_NPA : 0.985

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	4	ARG	1	0.877	0.940	3.861	30.788	32.191	-0.017	-0.640	-0.746	0.001
4	A	5	ARG	1	0.844	0.915	6.418	21.624	21.624	0.000	0.000	0.000	0.000
5	A	6	LEU	0	0.013	0.013	9.400	0.358	0.358	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.013	-0.006	12.844	0.433	0.433	0.000	0.000	0.000	0.000
7	A	8	MET	0	-0.019	-0.004	16.085	0.368	0.368	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.009	0.009	19.538	0.245	0.245	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.857	0.921	22.583	9.500	9.500	0.000	0.000	0.000	0.000
10	A	11	HIS	0	0.062	0.014	26.123	0.028	0.028	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.030	0.023	28.937	0.019	0.019	0.000	0.000	0.000	0.000
12	A	13	GLN	0	-0.014	0.016	31.578	0.057	0.057	0.000	0.000	0.000	0.000
13	A	14	THR	0	0.001	-0.012	34.911	0.012	0.012	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.947	-0.963	37.120	-6.753	-6.753	0.000	0.000	0.000	0.000
15	A	16	TYR	0	-0.019	-0.050	39.169	0.150	0.150	0.000	0.000	0.000	0.000
16	A	17	ASN	0	-0.002	0.009	39.996	-0.273	-0.273	0.000	0.000	0.000	0.000
17	A	18	VAL	0	0.021	-0.008	36.178	0.053	0.053	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.005	0.021	39.091	-0.099	-0.099	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.066	-0.051	40.680	0.106	0.106	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.879	0.950	41.921	6.726	6.726	0.000	0.000	0.000	0.000
21	A	22	MET	0	0.066	0.062	37.389	-0.263	-0.263	0.000	0.000	0.000	0.000
22	A	23	GLN	0	0.052	0.052	34.970	0.245	0.245	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.064	0.029	34.860	0.063	0.063	0.000	0.000	0.000	0.000
24	A	25	GLN	0	-0.019	-0.012	31.721	-0.019	-0.019	0.000	0.000	0.000	0.000
25	A	26	LEU	0	0.012	0.021	34.981	0.086	0.086	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.799	-0.872	35.566	-8.276	-8.276	0.000	0.000	0.000	0.000
27	A	28	THR	0	-0.055	-0.050	36.978	0.074	0.074	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.760	-0.874	36.587	-7.679	-7.679	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.048	-0.005	32.381	-0.017	-0.017	0.000	0.000	0.000	0.000
30	A	31	SER	0	0.030	-0.006	36.769	0.140	0.140	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.793	-0.885	37.682	-7.308	-7.308	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.019	0.008	36.106	-0.133	-0.133	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.021	0.012	34.165	-0.229	-0.229	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.853	0.891	32.987	7.185	7.185	0.000	0.000	0.000	0.000
35	A	36	THR	0	-0.015	-0.014	33.295	-0.185	-0.185	0.000	0.000	0.000	0.000
36	A	37	GLN	0	0.027	-0.003	31.143	-0.222	-0.222	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.010	0.014	28.907	-0.309	-0.309	0.000	0.000	0.000	0.000
38	A	39	VAL	0	0.016	0.011	28.157	-0.304	-0.304	0.000	0.000	0.000	0.000
39	A	40	ALA	0	-0.001	0.001	28.535	-0.208	-0.208	0.000	0.000	0.000	0.000
40	A	41	ALA	0	0.010	0.000	25.023	-0.261	-0.261	0.000	0.000	0.000	0.000
41	A	42	ALA	0	-0.001	0.010	23.982	-0.481	-0.481	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.798	-0.888	24.007	-10.234	-10.234	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.042	-0.012	21.515	-0.176	-0.176	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.030	-0.026	18.809	-0.561	-0.561	0.000	0.000	0.000	0.000
45	A	46	GLY	0	0.085	0.039	19.233	-0.596	-0.596	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.767	0.887	20.282	10.604	10.604	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.876	0.934	13.962	14.649	14.649	0.000	0.000	0.000	0.000
48	A	49	GLN	0	0.022	-0.004	16.674	-0.674	-0.674	0.000	0.000	0.000	0.000
49	A	50	PRO	0	0.015	0.008	14.779	-0.759	-0.759	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.006	0.028	10.608	0.119	0.119	0.000	0.000	0.000	0.000
51	A	52	LEU	0	0.011	0.001	14.132	0.714	0.714	0.000	0.000	0.000	0.000
52	A	53	ILE	0	-0.003	0.010	16.945	-0.218	-0.218	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.027	-0.015	18.440	0.293	0.293	0.000	0.000	0.000	0.000
54	A	55	SER	0	-0.010	-0.024	21.169	-0.110	-0.110	0.000	0.000	0.000	0.000
55	A	56	SER	0	-0.015	-0.025	24.395	0.098	0.098	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.763	-0.865	26.989	-9.270	-9.270	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.030	0.000	30.123	0.258	0.258	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.867	0.900	31.326	7.348	7.348	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.824	0.901	32.219	8.514	8.514	0.000	0.000	0.000	0.000
60	A	61	ALA	0	-0.045	-0.015	27.224	-0.136	-0.136	0.000	0.000	0.000	0.000
61	A	62	TYR	0	0.041	0.026	28.036	-0.297	-0.297	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.850	-0.934	29.116	-8.527	-8.527	0.000	0.000	0.000	0.000
63	A	64	THR	0	-0.064	-0.058	26.289	0.000	0.000	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.009	-0.004	24.871	-0.241	-0.241	0.000	0.000	0.000	0.000
65	A	66	VAL	0	0.013	0.006	25.616	-0.221	-0.221	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.780	0.880	28.007	8.547	8.547	0.000	0.000	0.000	0.000
67	A	68	LEU	0	0.016	0.005	20.289	-0.021	-0.021	0.000	0.000	0.000	0.000
68	A	69	GLY	0	0.038	0.036	23.668	-0.303	-0.303	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.811	-0.901	24.968	-8.780	-8.780	0.000	0.000	0.000	0.000
70	A	71	ARG	1	0.760	0.877	23.371	10.570	10.570	0.000	0.000	0.000	0.000
71	A	72	THR	0	-0.047	-0.042	20.536	-0.278	-0.278	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.006	0.019	22.268	-0.292	-0.292	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.046	-0.003	18.309	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	75	VAL	0	0.005	-0.002	22.800	0.386	0.386	0.000	0.000	0.000	0.000
75	A	76	VAL	0	-0.002	0.006	23.068	-0.466	-0.466	0.000	0.000	0.000	0.000
76	A	77	ARG	1	0.955	0.987	19.554	13.319	13.319	0.000	0.000	0.000	0.000
77	A	78	VAL	0	0.000	-0.003	23.838	-0.018	-0.018	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.773	-0.877	23.137	-11.997	-11.997	0.000	0.000	0.000	0.000
79	A	80	THR	0	0.015	0.013	25.504	-0.125	-0.125	0.000	0.000	0.000	0.000
80	A	81	ARG	1	0.732	0.809	21.607	12.862	12.862	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.005	-0.003	20.719	-0.201	-0.201	0.000	0.000	0.000	0.000
82	A	83	ARG	1	0.797	0.870	24.845	9.080	9.080	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.836	-0.910	27.986	-10.042	-10.042	0.000	0.000	0.000	0.000
84	A	85	THR	0	-0.020	-0.024	29.983	-0.055	-0.055	0.000	0.000	0.000	0.000
85	A	86	HIS	0	0.020	0.008	31.420	0.260	0.260	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.025	-0.018	34.550	-0.050	-0.050	0.000	0.000	0.000	0.000
87	A	88	GLY	0	0.012	0.012	37.557	0.165	0.165	0.000	0.000	0.000	0.000
88	A	89	ASP	-1	-0.844	-0.915	40.288	-6.866	-6.866	0.000	0.000	0.000	0.000
89	A	90	TRP	0	0.013	-0.015	39.473	0.058	0.058	0.000	0.000	0.000	0.000
90	A	91	GLN	0	-0.027	-0.006	37.383	-0.219	-0.219	0.000	0.000	0.000	0.000
91	A	92	GLY	0	0.067	0.038	41.341	0.134	0.134	0.000	0.000	0.000	0.000
92	A	93	LEU	0	-0.038	0.008	43.926	0.186	0.186	0.000	0.000	0.000	0.000
93	A	94	THR	0	-0.042	-0.060	44.082	-0.147	-0.147	0.000	0.000	0.000	0.000
94	A	95	HIS	0	-0.041	-0.040	40.268	-0.076	-0.076	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.034	0.019	45.075	0.009	0.009	0.000	0.000	0.000	0.000
96	A	97	GLN	0	0.044	0.060	48.120	0.026	0.026	0.000	0.000	0.000	0.000
97	A	98	ILE	0	0.072	0.042	42.396	0.029	0.029	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.839	-0.889	45.156	-6.897	-6.897	0.000	0.000	0.000	0.000
99	A	100	ALA	0	-0.033	-0.021	47.672	0.081	0.081	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.919	-0.960	48.636	-6.095	-6.095	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.046	-0.030	46.082	0.008	0.008	0.000	0.000	0.000	0.000
102	A	103	PRO	0	0.021	0.013	46.383	-0.167	-0.167	0.000	0.000	0.000	0.000
103	A	104	GLY	0	-0.015	0.000	45.052	-0.031	-0.031	0.000	0.000	0.000	0.000
104	A	105	ALA	0	0.009	0.006	42.707	-0.204	-0.204	0.000	0.000	0.000	0.000
105	A	106	ARG	1	0.808	0.864	40.517	6.980	6.980	0.000	0.000	0.000	0.000
106	A	107	LEU	0	-0.027	-0.013	39.192	-0.188	-0.188	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.022	0.012	38.231	-0.221	-0.221	0.000	0.000	0.000	0.000
108	A	109	TRP	0	0.001	0.001	34.369	-0.156	-0.156	0.000	0.000	0.000	0.000
109	A	110	ARG	1	0.728	0.837	30.558	9.109	9.109	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.788	-0.869	32.881	-9.347	-9.347	0.000	0.000	0.000	0.000
111	A	112	ASP	-1	-0.819	-0.885	33.357	-9.146	-9.146	0.000	0.000	0.000	0.000
112	A	113	ALA	0	-0.033	-0.030	28.784	0.016	0.016	0.000	0.000	0.000	0.000
113	A	114	THR	0	-0.062	-0.065	30.572	-0.208	-0.208	0.000	0.000	0.000	0.000
114	A	115	TRP	0	0.011	0.019	32.578	0.166	0.166	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.025	-0.003	34.717	-0.236	-0.236	0.000	0.000	0.000	0.000
116	A	117	PRO	0	-0.033	0.006	36.583	0.198	0.198	0.000	0.000	0.000	0.000
117	A	118	HIS	0	-0.021	-0.033	39.265	-0.141	-0.141	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.048	0.020	40.613	0.042	0.042	0.000	0.000	0.000	0.000
119	A	120	GLY	0	-0.070	-0.033	36.816	-0.044	-0.044	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.786	-0.851	30.961	-9.764	-9.764	0.000	0.000	0.000	0.000
121	A	122	SER	0	0.001	-0.021	31.436	-0.019	-0.019	0.000	0.000	0.000	0.000
122	A	123	ARG	1	0.827	0.892	27.521	10.088	10.088	0.000	0.000	0.000	0.000
123	A	124	VAL	0	0.020	0.002	26.781	-0.480	-0.480	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.800	-0.856	26.864	-10.002	-10.002	0.000	0.000	0.000	0.000
125	A	126	VAL	0	-0.002	0.005	25.724	-0.272	-0.272	0.000	0.000	0.000	0.000
126	A	127	ALA	0	-0.005	0.011	22.913	-0.408	-0.408	0.000	0.000	0.000	0.000
127	A	128	ALA	0	-0.041	-0.014	22.798	-0.560	-0.560	0.000	0.000	0.000	0.000
128	A	129	ARG	1	0.716	0.801	24.110	10.117	10.117	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.015	-0.028	21.802	-0.400	-0.400	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.752	0.817	16.461	16.263	16.263	0.000	0.000	0.000	0.000
131	A	132	PRO	0	-0.013	-0.009	17.780	-0.920	-0.920	0.000	0.000	0.000	0.000
132	A	133	LEU	0	0.053	0.045	18.141	-0.568	-0.568	0.000	0.000	0.000	0.000
133	A	134	VAL	0	-0.002	-0.007	13.058	-0.625	-0.625	0.000	0.000	0.000	0.000
134	A	135	ALA	0	-0.023	-0.013	13.461	-1.363	-1.363	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.818	-0.878	14.306	-14.487	-14.487	0.000	0.000	0.000	0.000
136	A	137	LEU	0	0.019	0.013	13.758	-0.393	-0.393	0.000	0.000	0.000	0.000
137	A	138	VAL	0	-0.073	-0.037	9.155	-1.397	-1.397	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.035	-0.008	10.343	-1.929	-1.929	0.000	0.000	0.000	0.000
139	A	140	SER	0	-0.053	-0.066	13.093	0.034	0.034	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.860	-0.892	11.520	-15.970	-15.970	0.000	0.000	0.000	0.000
141	A	142	PRO	0	-0.018	-0.026	9.810	-1.815	-1.815	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.851	-0.917	8.376	-20.137	-20.137	0.000	0.000	0.000	0.000
143	A	144	TRP	0	-0.008	-0.013	7.786	-1.956	-1.956	0.000	0.000	0.000	0.000
144	A	145	GLY	0	-0.010	0.000	3.864	-2.402	-2.280	0.001	-0.025	-0.098	0.000
145	A	146	GLY	0	-0.029	-0.016	2.886	-10.187	-7.756	0.392	-1.488	-1.335	-0.014
146	A	147	ALA	0	-0.045	-0.043	5.010	-0.700	-0.654	-0.001	-0.001	-0.044	0.000
147	A	148	ASP	-1	-0.912	-0.944	6.173	-22.008	-22.008	0.000	0.000	0.000	0.000
148	A	149	GLU	-1	-0.846	-0.928	8.120	-16.387	-16.387	0.000	0.000	0.000	0.000
149	A	150	PRO	0	-0.064	-0.017	3.353	0.019	0.296	0.009	-0.080	-0.206	-0.001
150	A	151	ASP	-1	-0.847	-0.906	5.209	-20.169	-20.178	-0.001	0.000	0.010	0.000
151	A	152	ARG	1	0.813	0.897	7.876	18.117	18.117	0.000	0.000	0.000	0.000
152	A	153	PRO	0	-0.058	-0.013	9.957	-0.838	-0.838	0.000	0.000	0.000	0.000
153	A	154	VAL	0	0.042	0.032	11.662	1.078	1.078	0.000	0.000	0.000	0.000
154	A	155	VAL	0	-0.035	-0.028	13.828	-0.063	-0.063	0.000	0.000	0.000	0.000
155	A	156	LEU	0	0.025	0.017	17.171	0.487	0.487	0.000	0.000	0.000	0.000
156	A	157	VAL	0	-0.037	-0.015	19.551	0.136	0.136	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.063	0.018	23.248	0.237	0.237	0.000	0.000	0.000	0.000
158	A	159	HIS	0	0.014	0.017	25.282	0.279	0.279	0.000	0.000	0.000	0.000
159	A	160	GLY	0	0.013	0.012	26.274	-0.310	-0.310	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.027	0.021	26.740	-0.259	-0.259	0.000	0.000	0.000	0.000
161	A	162	LEU	0	0.021	0.017	22.255	-0.282	-0.282	0.000	0.000	0.000	0.000
162	A	163	ILE	0	-0.019	-0.009	21.374	-0.536	-0.536	0.000	0.000	0.000	0.000
163	A	164	ALA	0	0.003	0.014	21.929	-0.606	-0.606	0.000	0.000	0.000	0.000
164	A	165	ALA	0	0.013	0.005	23.208	-0.393	-0.393	0.000	0.000	0.000	0.000
165	A	166	LEU	0	0.007	0.004	18.111	-0.449	-0.449	0.000	0.000	0.000	0.000
166	A	167	SER	0	0.012	-0.017	18.198	-0.947	-0.947	0.000	0.000	0.000	0.000
167	A	168	ALA	0	0.009	-0.001	18.439	-0.747	-0.747	0.000	0.000	0.000	0.000
168	A	169	ALA	0	0.043	0.030	19.860	-0.389	-0.389	0.000	0.000	0.000	0.000
169	A	170	LEU	0	-0.058	-0.011	14.143	-0.599	-0.599	0.000	0.000	0.000	0.000
170	A	171	LEU	0	-0.056	-0.037	14.865	-1.200	-1.200	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.815	0.933	13.013	21.258	21.258	0.000	0.000	0.000	0.000
172	A	173	LEU	0	0.017	0.024	18.261	0.354	0.354	0.000	0.000	0.000	0.000
173	A	174	PRO	0	0.044	0.024	21.157	0.215	0.215	0.000	0.000	0.000	0.000
174	A	175	VAL	0	0.053	0.021	24.363	0.153	0.153	0.000	0.000	0.000	0.000
175	A	176	ALA	0	0.024	0.008	26.865	0.191	0.191	0.000	0.000	0.000	0.000
176	A	177	ASN	0	-0.026	-0.022	24.968	0.088	0.088	0.000	0.000	0.000	0.000
177	A	178	TRP	0	-0.011	-0.014	23.077	0.006	0.006	0.000	0.000	0.000	0.000
178	A	179	PRO	0	0.002	0.005	26.161	-0.120	-0.120	0.000	0.000	0.000	0.000
179	A	180	ALA	0	-0.019	0.005	25.853	0.251	0.251	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.055	0.000	21.734	-0.083	-0.083	0.000	0.000	0.000	0.000
181	A	182	GLY	0	0.036	0.012	25.975	0.368	0.368	0.000	0.000	0.000	0.000
182	A	183	GLY	0	0.000	-0.005	28.089	-0.092	-0.092	0.000	0.000	0.000	0.000
183	A	184	MET	0	-0.036	-0.006	23.423	-0.342	-0.342	0.000	0.000	0.000	0.000
184	A	185	GLY	0	0.036	0.014	27.998	0.338	0.338	0.000	0.000	0.000	0.000
185	A	186	ASN	0	-0.062	-0.038	29.028	-0.222	-0.222	0.000	0.000	0.000	0.000
186	A	187	ALA	0	0.026	0.011	27.576	0.087	0.087	0.000	0.000	0.000	0.000
187	A	188	SER	0	-0.021	0.007	25.764	-0.083	-0.083	0.000	0.000	0.000	0.000
188	A	189	TRP	0	0.006	-0.016	19.443	0.048	0.048	0.000	0.000	0.000	0.000
189	A	190	THR	0	-0.004	-0.001	18.735	0.210	0.210	0.000	0.000	0.000	0.000
190	A	191	GLN	0	-0.084	-0.057	12.386	0.583	0.583	0.000	0.000	0.000	0.000
191	A	192	LEU	0	0.007	0.011	13.258	0.173	0.173	0.000	0.000	0.000	0.000
192	A	193	SER	0	0.026	-0.021	8.304	-0.650	-0.650	0.000	0.000	0.000	0.000
193	A	194	GLY	0	0.010	0.000	8.307	0.156	0.156	0.000	0.000	0.000	0.000
194	A	195	HIS	0	-0.011	0.006	4.483	-0.299	-0.102	-0.001	-0.028	-0.168	0.000
195	A	196	TRP	0	0.011	0.002	2.243	-16.014	-11.956	9.214	-3.248	-10.024	-0.029
196	A	197	ALA	0	0.014	-0.008	3.865	-0.881	-0.411	0.003	-0.154	-0.320	-0.001
197	A	198	PRO	0	-0.048	-0.012	6.090	-3.905	-3.905	0.000	0.000	0.000	0.000
198	A	199	GLY	0	0.051	0.025	6.729	4.209	4.209	0.000	0.000	0.000	0.000
199	A	200	SER	0	-0.084	-0.058	6.239	-6.092	-6.092	0.000	0.000	0.000	0.000
200	A	201	ASP	-1	-0.793	-0.858	8.320	-24.689	-24.689	0.000	0.000	0.000	0.000
201	A	202	PHE	0	0.053	0.014	10.337	-2.001	-2.001	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.756	-0.846	11.683	-18.826	-18.826	0.000	0.000	0.000	0.000
203	A	204	SER	0	-0.031	-0.042	9.786	0.419	0.419	0.000	0.000	0.000	0.000
204	A	205	ILE	0	-0.072	-0.005	7.221	-2.955	-2.955	0.000	0.000	0.000	0.000
205	A	206	ARG	1	0.916	0.947	8.006	29.737	29.737	0.000	0.000	0.000	0.000
206	A	207	TRP	0	0.031	0.010	9.242	-1.739	-1.739	0.000	0.000	0.000	0.000
207	A	208	ARG	1	0.869	0.938	7.989	26.054	26.054	0.000	0.000	0.000	0.000
208	A	209	LEU	0	0.019	0.004	12.908	-0.080	-0.080	0.000	0.000	0.000	0.000
209	A	210	ASP	-1	-0.816	-0.871	11.904	-20.689	-20.689	0.000	0.000	0.000	0.000
210	A	211	VAL	0	-0.016	-0.014	14.992	0.703	0.703	0.000	0.000	0.000	0.000
211	A	212	TRP	0	0.021	-0.001	18.316	-0.407	-0.407	0.000	0.000	0.000	0.000
212	A	213	ASN	0	0.016	0.006	21.512	0.368	0.368	0.000	0.000	0.000	0.000
213	A	214	ALA	0	0.048	0.047	21.603	0.371	0.371	0.000	0.000	0.000	0.000
214	A	215	SER	0	-0.001	0.004	23.605	0.338	0.338	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ARG)