FMO DATABASE

FMODB ID: 85MVY

Calculation Name: 1B04-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1B04

Chain ID: A

ChEMBL ID:

UniProt ID: O87703

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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	312
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4588393.805341
FMO2-HF: Nuclear repulsion	4466112.923736
FMO2-HF: Total energy	-122280.881605
FMO2-MP2: Total energy	-122641.793526

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:ASP)

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

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.
23.786	16.106	35.714	-15.987	-12.047	0.134

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.803 / q_NPA : -0.873

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	GLN	0	-0.014	-0.015	3.853	-8.688	-6.580	-0.006	-0.897	-1.206	0.003
4	A	5	GLN	0	-0.021	-0.009	3.033	-9.448	-8.724	0.061	-0.225	-0.559	0.001
5	A	6	ALA	0	0.027	0.017	3.043	-9.065	-7.105	0.110	-1.019	-1.051	0.008
6	A	7	GLU	-1	-0.809	-0.898	4.891	23.285	23.396	-0.001	-0.011	-0.099	0.000
7	A	8	ARG	1	0.918	0.966	8.247	-27.968	-27.968	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.803	0.876	6.977	-30.703	-30.703	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.075	0.035	8.509	-2.883	-2.883	0.000	0.000	0.000	0.000
10	A	11	ALA	0	-0.045	-0.021	10.228	-2.775	-2.775	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.849	-0.921	11.773	23.883	23.883	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.004	-0.007	10.317	-1.802	-1.802	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.871	0.932	12.167	-25.267	-25.267	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.878	-0.911	16.158	14.554	14.554	0.000	0.000	0.000	0.000
15	A	16	LEU	0	0.003	-0.006	15.495	-1.106	-1.106	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.011	0.002	15.761	-1.037	-1.037	0.000	0.000	0.000	0.000
17	A	18	ASN	0	-0.043	-0.030	19.442	-1.316	-1.316	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.827	0.916	21.071	-15.085	-15.085	0.000	0.000	0.000	0.000
19	A	20	TYR	0	0.024	0.004	20.088	-0.712	-0.712	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.029	0.023	23.321	-0.423	-0.423	0.000	0.000	0.000	0.000
21	A	22	TYR	0	0.031	0.019	24.785	-0.596	-0.596	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.852	-0.920	26.797	10.980	10.980	0.000	0.000	0.000	0.000
23	A	24	TYR	0	-0.015	-0.006	23.965	-0.155	-0.155	0.000	0.000	0.000	0.000
24	A	25	TYR	0	-0.016	-0.008	25.045	-0.239	-0.239	0.000	0.000	0.000	0.000
25	A	26	VAL	0	-0.021	-0.010	29.872	-0.250	-0.250	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.085	-0.041	31.568	-0.364	-0.364	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.854	-0.901	32.762	9.199	9.199	0.000	0.000	0.000	0.000
28	A	29	ARG	1	0.838	0.886	30.158	-10.441	-10.441	0.000	0.000	0.000	0.000
29	A	30	PRO	0	-0.056	-0.044	30.933	0.310	0.310	0.000	0.000	0.000	0.000
30	A	31	SER	0	0.031	0.019	28.609	0.002	0.002	0.000	0.000	0.000	0.000
31	A	32	VAL	0	-0.035	-0.010	28.780	-0.249	-0.249	0.000	0.000	0.000	0.000
32	A	33	PRO	0	-0.024	-0.008	27.598	0.312	0.312	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.789	-0.881	24.169	12.020	12.020	0.000	0.000	0.000	0.000
34	A	35	ALA	0	-0.018	-0.020	22.567	0.680	0.680	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.829	-0.903	19.140	17.033	17.033	0.000	0.000	0.000	0.000
36	A	37	TYR	0	-0.012	-0.002	18.534	0.993	0.993	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.840	-0.927	18.491	16.066	16.066	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.823	0.904	15.119	-16.074	-16.074	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.013	0.002	14.137	1.585	1.585	0.000	0.000	0.000	0.000
40	A	41	MET	0	0.011	0.002	13.743	1.743	1.743	0.000	0.000	0.000	0.000
41	A	42	GLN	0	-0.083	-0.051	14.262	1.516	1.516	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.854	-0.913	9.902	29.577	29.577	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.032	-0.010	9.422	3.412	3.412	0.000	0.000	0.000	0.000
44	A	45	ILE	0	-0.029	-0.012	10.734	1.303	1.303	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.056	0.034	8.925	0.942	0.942	0.000	0.000	0.000	0.000
46	A	47	ILE	0	-0.048	-0.025	5.450	4.991	4.991	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.764	-0.862	7.188	24.962	24.962	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.947	-0.976	10.074	23.635	23.635	0.000	0.000	0.000	0.000
49	A	50	GLN	0	-0.094	-0.040	1.866	-18.459	-22.966	10.513	-3.097	-2.909	0.038
50	A	51	TYR	0	-0.085	-0.081	1.589	-27.049	-35.125	25.037	-10.738	-6.223	0.084
51	A	52	PRO	0	0.048	0.036	7.831	-2.340	-2.340	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.829	-0.914	9.179	32.225	32.225	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.044	-0.010	6.890	-1.085	-1.085	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.831	0.923	11.372	-21.876	-21.876	0.000	0.000	0.000	0.000
55	A	56	THR	0	-0.003	-0.006	14.151	-1.183	-1.183	0.000	0.000	0.000	0.000
56	A	57	SER	0	0.026	0.006	16.844	0.210	0.210	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.817	-0.915	19.809	13.506	13.506	0.000	0.000	0.000	0.000
58	A	59	SER	0	-0.028	-0.042	14.379	-0.065	-0.065	0.000	0.000	0.000	0.000
59	A	60	PRO	0	0.021	0.010	16.230	-0.635	-0.635	0.000	0.000	0.000	0.000
60	A	61	THR	0	0.022	-0.015	14.335	-1.026	-1.026	0.000	0.000	0.000	0.000
61	A	62	GLN	0	-0.043	-0.027	17.386	-0.535	-0.535	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.759	0.879	20.307	-13.570	-13.570	0.000	0.000	0.000	0.000
63	A	64	ILE	0	-0.002	0.001	18.102	-0.678	-0.678	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.043	0.018	22.123	-0.460	-0.460	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.003	0.000	21.358	0.673	0.673	0.000	0.000	0.000	0.000
66	A	67	PRO	0	-0.019	-0.013	21.379	-0.127	-0.127	0.000	0.000	0.000	0.000
67	A	68	PRO	0	0.001	-0.013	23.891	-0.202	-0.202	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.028	0.008	27.496	0.237	0.237	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.902	-0.965	30.000	9.911	9.911	0.000	0.000	0.000	0.000
70	A	71	ALA	0	-0.022	-0.011	33.095	-0.410	-0.410	0.000	0.000	0.000	0.000
71	A	72	PHE	0	0.002	0.006	32.973	0.275	0.275	0.000	0.000	0.000	0.000
72	A	73	ARG	1	0.837	0.912	32.430	-9.779	-9.779	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.867	0.904	36.472	-7.844	-7.844	0.000	0.000	0.000	0.000
74	A	75	VAL	0	-0.041	-0.021	36.250	0.134	0.134	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.085	0.034	39.070	-0.188	-0.188	0.000	0.000	0.000	0.000
76	A	77	HIS	0	-0.053	-0.004	35.603	-0.326	-0.326	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.981	0.989	34.850	-8.807	-8.807	0.000	0.000	0.000	0.000
78	A	79	VAL	0	0.028	0.033	40.864	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	80	PRO	0	0.033	0.034	43.795	0.096	0.096	0.000	0.000	0.000	0.000
80	A	81	MET	0	-0.037	-0.012	41.692	0.084	0.084	0.000	0.000	0.000	0.000
81	A	82	MET	0	-0.008	-0.004	46.308	-0.107	-0.107	0.000	0.000	0.000	0.000
82	A	83	SER	0	0.021	0.022	48.948	0.132	0.132	0.000	0.000	0.000	0.000
83	A	84	LEU	0	0.016	0.019	50.719	-0.107	-0.107	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.026	0.018	53.447	-0.037	-0.037	0.000	0.000	0.000	0.000
85	A	86	ASN	0	-0.026	-0.025	54.997	0.140	0.140	0.000	0.000	0.000	0.000
86	A	87	ALA	0	-0.009	0.003	57.691	-0.108	-0.108	0.000	0.000	0.000	0.000
87	A	88	PHE	0	0.028	0.007	58.531	0.101	0.101	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.020	0.010	61.292	-0.018	-0.018	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.826	-0.908	63.610	4.935	4.935	0.000	0.000	0.000	0.000
90	A	91	GLY	0	-0.013	0.004	65.109	-0.041	-0.041	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.770	-0.890	62.703	5.132	5.132	0.000	0.000	0.000	0.000
92	A	93	LEU	0	0.027	0.011	59.040	0.033	0.033	0.000	0.000	0.000	0.000
93	A	94	ARG	1	0.794	0.875	62.580	-4.890	-4.890	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.827	-0.877	65.770	4.716	4.716	0.000	0.000	0.000	0.000
95	A	96	PHE	0	-0.049	-0.021	57.206	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.731	-0.841	62.546	5.114	5.114	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.767	0.871	63.528	-4.759	-4.759	0.000	0.000	0.000	0.000
98	A	99	ARG	1	0.811	0.874	62.328	-5.174	-5.174	0.000	0.000	0.000	0.000
99	A	100	VAL	0	0.029	0.013	60.332	0.009	0.009	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.837	0.902	63.204	-4.929	-4.929	0.000	0.000	0.000	0.000
101	A	102	GLN	0	-0.070	-0.042	65.948	-0.040	-0.040	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.831	-0.891	63.713	5.098	5.098	0.000	0.000	0.000	0.000
103	A	104	VAL	0	-0.074	-0.034	60.774	0.027	0.027	0.000	0.000	0.000	0.000
104	A	105	GLY	0	0.029	0.029	63.729	0.022	0.022	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.950	-0.993	63.909	4.963	4.963	0.000	0.000	0.000	0.000
106	A	107	ALA	0	-0.012	0.002	59.099	0.034	0.034	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.004	0.022	55.916	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	109	TYR	0	-0.030	-0.043	55.247	0.090	0.090	0.000	0.000	0.000	0.000
109	A	110	VAL	0	-0.025	-0.013	48.547	0.037	0.037	0.000	0.000	0.000	0.000
110	A	111	CYS	0	-0.034	-0.003	51.336	-0.078	-0.078	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.719	-0.856	46.134	7.168	7.168	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.030	0.019	46.363	-0.122	-0.122	0.000	0.000	0.000	0.000
113	A	114	ALA	0	-0.019	-0.002	46.318	0.180	0.180	0.000	0.000	0.000	0.000
114	A	115	ILE	0	0.000	-0.010	41.819	-0.071	-0.071	0.000	0.000	0.000	0.000
115	A	116	ASP	-1	-0.834	-0.917	45.156	6.920	6.920	0.000	0.000	0.000	0.000
116	A	117	GLY	0	0.012	-0.012	42.095	0.150	0.150	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.080	-0.026	38.566	-0.206	-0.206	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.021	0.032	39.855	0.222	0.222	0.000	0.000	0.000	0.000
119	A	120	VAL	0	-0.034	-0.029	36.095	0.026	0.026	0.000	0.000	0.000	0.000
120	A	121	SER	0	-0.068	-0.048	37.543	-0.127	-0.127	0.000	0.000	0.000	0.000
121	A	122	VAL	0	-0.007	-0.005	32.567	0.225	0.225	0.000	0.000	0.000	0.000
122	A	123	ARG	1	0.786	0.872	32.890	-9.720	-9.720	0.000	0.000	0.000	0.000
123	A	124	TYR	0	-0.031	-0.038	28.181	0.162	0.162	0.000	0.000	0.000	0.000
124	A	125	GLU	-1	-0.742	-0.858	29.386	9.581	9.581	0.000	0.000	0.000	0.000
125	A	126	ASP	-1	-0.880	-0.940	27.952	11.219	11.219	0.000	0.000	0.000	0.000
126	A	127	GLY	0	-0.011	0.009	27.318	0.403	0.403	0.000	0.000	0.000	0.000
127	A	128	TYR	0	-0.041	-0.014	21.243	0.584	0.584	0.000	0.000	0.000	0.000
128	A	129	PHE	0	-0.005	0.002	25.686	-0.596	-0.596	0.000	0.000	0.000	0.000
129	A	130	VAL	0	-0.027	-0.006	26.598	0.290	0.290	0.000	0.000	0.000	0.000
130	A	131	GLN	0	-0.044	-0.041	28.062	-0.194	-0.194	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.051	0.019	30.841	-0.083	-0.083	0.000	0.000	0.000	0.000
132	A	133	ALA	0	-0.015	0.003	33.089	0.082	0.082	0.000	0.000	0.000	0.000
133	A	134	THR	0	0.012	0.009	36.321	-0.130	-0.130	0.000	0.000	0.000	0.000
134	A	135	ARG	1	0.846	0.910	39.253	-7.056	-7.056	0.000	0.000	0.000	0.000
135	A	136	GLY	0	0.001	-0.003	42.595	-0.116	-0.116	0.000	0.000	0.000	0.000
136	A	137	ASP	-1	-0.806	-0.883	44.226	6.859	6.859	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.011	0.005	46.197	-0.179	-0.179	0.000	0.000	0.000	0.000
138	A	139	THR	0	-0.125	-0.071	46.380	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	140	THR	0	-0.034	-0.035	42.507	0.147	0.147	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.055	0.025	41.349	-0.156	-0.156	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.911	-0.937	37.866	8.141	8.141	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.757	-0.866	32.728	10.017	10.017	0.000	0.000	0.000	0.000
143	A	144	ILE	0	0.013	0.002	32.678	0.132	0.132	0.000	0.000	0.000	0.000
144	A	145	THR	0	0.013	-0.004	27.463	0.125	0.125	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.770	-0.869	24.198	13.317	13.317	0.000	0.000	0.000	0.000
146	A	147	ASN	0	-0.015	-0.015	26.916	0.542	0.542	0.000	0.000	0.000	0.000
147	A	148	LEU	0	-0.020	0.002	29.567	0.009	0.009	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.823	0.904	23.062	-13.613	-13.613	0.000	0.000	0.000	0.000
149	A	150	THR	0	-0.044	-0.018	25.559	0.281	0.281	0.000	0.000	0.000	0.000
150	A	151	ILE	0	-0.034	-0.011	26.830	-0.029	-0.029	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.937	0.961	25.494	-11.346	-11.346	0.000	0.000	0.000	0.000
152	A	153	SER	0	-0.010	-0.018	27.228	0.332	0.332	0.000	0.000	0.000	0.000
153	A	154	LEU	0	-0.009	0.010	29.522	-0.248	-0.248	0.000	0.000	0.000	0.000
154	A	155	PRO	0	0.004	0.012	26.823	0.519	0.519	0.000	0.000	0.000	0.000
155	A	156	LEU	0	0.027	0.031	21.438	-0.276	-0.276	0.000	0.000	0.000	0.000
156	A	157	ARG	1	0.867	0.931	22.579	-13.114	-13.114	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.021	-0.001	24.875	-0.086	-0.086	0.000	0.000	0.000	0.000
158	A	159	LYS	1	0.828	0.917	26.689	-9.650	-9.650	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.882	-0.947	27.624	10.694	10.694	0.000	0.000	0.000	0.000
160	A	161	PRO	0	-0.041	-0.017	27.348	0.107	0.107	0.000	0.000	0.000	0.000
161	A	162	VAL	0	0.014	-0.001	29.098	-0.297	-0.297	0.000	0.000	0.000	0.000
162	A	163	SER	0	0.012	-0.001	31.673	0.274	0.274	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.076	-0.030	33.476	-0.376	-0.376	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-0.779	-0.895	34.677	8.960	8.960	0.000	0.000	0.000	0.000
165	A	166	ALA	0	0.017	0.020	35.950	-0.292	-0.292	0.000	0.000	0.000	0.000
166	A	167	ARG	1	0.775	0.856	37.654	-7.859	-7.859	0.000	0.000	0.000	0.000
167	A	168	GLY	0	0.060	0.023	38.562	-0.038	-0.038	0.000	0.000	0.000	0.000
168	A	169	GLU	-1	-0.812	-0.890	39.517	7.573	7.573	0.000	0.000	0.000	0.000
169	A	170	ALA	0	0.013	0.009	36.021	0.151	0.151	0.000	0.000	0.000	0.000
170	A	171	PHE	0	-0.023	-0.025	37.192	-0.303	-0.303	0.000	0.000	0.000	0.000
171	A	172	MET	0	0.018	0.014	36.651	0.220	0.220	0.000	0.000	0.000	0.000
172	A	173	PRO	0	0.030	0.018	36.627	-0.280	-0.280	0.000	0.000	0.000	0.000
173	A	174	LYS	1	0.906	0.946	39.690	-6.898	-6.898	0.000	0.000	0.000	0.000
174	A	175	ALA	0	-0.013	-0.005	40.517	-0.023	-0.023	0.000	0.000	0.000	0.000
175	A	176	SER	0	-0.023	-0.017	35.837	0.219	0.219	0.000	0.000	0.000	0.000
176	A	177	PHE	0	0.025	0.014	38.352	0.059	0.059	0.000	0.000	0.000	0.000
177	A	178	LEU	0	-0.036	0.000	40.885	-0.035	-0.035	0.000	0.000	0.000	0.000
178	A	179	ARG	1	0.931	0.956	35.368	-8.941	-8.941	0.000	0.000	0.000	0.000
179	A	180	LEU	0	0.027	0.019	36.330	0.021	0.021	0.000	0.000	0.000	0.000
180	A	181	ASN	0	0.032	-0.009	38.817	0.071	0.071	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.935	-0.963	41.525	7.585	7.585	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.915	-0.958	35.799	9.104	9.104	0.000	0.000	0.000	0.000
183	A	184	ARG	1	0.725	0.847	39.094	-8.140	-8.140	0.000	0.000	0.000	0.000
184	A	185	LYS	1	0.845	0.917	41.760	-6.955	-6.955	0.000	0.000	0.000	0.000
185	A	186	ALA	0	-0.014	-0.012	41.273	-0.134	-0.134	0.000	0.000	0.000	0.000
186	A	187	ARG	1	0.852	0.935	37.891	-8.262	-8.262	0.000	0.000	0.000	0.000
187	A	188	GLY	0	-0.034	-0.010	42.350	-0.061	-0.061	0.000	0.000	0.000	0.000
188	A	189	GLU	-1	-0.851	-0.936	45.930	6.597	6.597	0.000	0.000	0.000	0.000
189	A	190	GLU	-1	-0.849	-0.885	41.031	8.103	8.103	0.000	0.000	0.000	0.000
190	A	191	LEU	0	0.001	-0.008	44.482	0.009	0.009	0.000	0.000	0.000	0.000
191	A	192	PHE	0	-0.038	-0.021	39.243	0.025	0.025	0.000	0.000	0.000	0.000
192	A	193	ALA	0	0.019	0.007	44.784	-0.051	-0.051	0.000	0.000	0.000	0.000
193	A	194	ASN	0	0.035	-0.002	46.085	-0.043	-0.043	0.000	0.000	0.000	0.000
194	A	195	PRO	0	0.014	0.012	41.958	0.152	0.152	0.000	0.000	0.000	0.000
195	A	196	ARG	1	0.884	0.973	41.662	-7.010	-7.010	0.000	0.000	0.000	0.000
196	A	197	ASN	0	-0.055	-0.048	42.472	0.160	0.160	0.000	0.000	0.000	0.000
197	A	198	ALA	0	0.012	0.022	40.069	0.125	0.125	0.000	0.000	0.000	0.000
198	A	199	ALA	0	0.017	0.028	37.767	0.263	0.263	0.000	0.000	0.000	0.000
199	A	200	ALA	0	0.013	-0.004	37.884	0.203	0.203	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.011	0.015	39.626	-0.030	-0.030	0.000	0.000	0.000	0.000
201	A	202	SER	0	-0.032	-0.050	34.725	0.222	0.222	0.000	0.000	0.000	0.000
202	A	203	LEU	0	0.016	0.012	32.833	0.311	0.311	0.000	0.000	0.000	0.000
203	A	204	ARG	1	0.857	0.937	34.805	-7.924	-7.924	0.000	0.000	0.000	0.000
204	A	205	GLN	0	-0.040	-0.007	31.651	-0.162	-0.162	0.000	0.000	0.000	0.000
205	A	206	LEU	0	0.029	0.003	32.443	0.148	0.148	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.796	-0.900	27.372	12.206	12.206	0.000	0.000	0.000	0.000
207	A	208	PRO	0	0.037	0.040	25.621	-0.174	-0.174	0.000	0.000	0.000	0.000
208	A	209	LYS	1	0.881	0.944	21.429	-14.501	-14.501	0.000	0.000	0.000	0.000
209	A	210	VAL	0	-0.033	-0.009	26.877	-0.208	-0.208	0.000	0.000	0.000	0.000
210	A	211	ALA	0	-0.026	0.002	29.502	-0.302	-0.302	0.000	0.000	0.000	0.000
211	A	212	ALA	0	0.054	0.016	26.175	-0.231	-0.231	0.000	0.000	0.000	0.000
212	A	213	SER	0	-0.117	-0.070	28.182	-0.238	-0.238	0.000	0.000	0.000	0.000
213	A	214	ARG	1	0.908	0.959	30.148	-9.621	-9.621	0.000	0.000	0.000	0.000
214	A	215	GLN	0	-0.017	0.000	31.170	-0.600	-0.600	0.000	0.000	0.000	0.000
215	A	216	LEU	0	0.000	0.000	32.331	-0.297	-0.297	0.000	0.000	0.000	0.000
216	A	217	ASP	-1	-0.782	-0.850	32.405	9.793	9.793	0.000	0.000	0.000	0.000
217	A	218	LEU	0	-0.043	-0.033	33.603	-0.172	-0.172	0.000	0.000	0.000	0.000
218	A	219	PHE	0	0.014	0.012	35.933	0.043	0.043	0.000	0.000	0.000	0.000
219	A	220	VAL	0	-0.019	-0.013	35.538	-0.149	-0.149	0.000	0.000	0.000	0.000
220	A	221	TYR	0	-0.058	-0.038	38.666	-0.120	-0.120	0.000	0.000	0.000	0.000
221	A	222	GLY	0	0.006	-0.017	41.060	-0.269	-0.269	0.000	0.000	0.000	0.000
222	A	223	LEU	0	-0.001	0.005	38.575	0.251	0.251	0.000	0.000	0.000	0.000
223	A	224	ALA	0	-0.041	-0.022	40.285	-0.239	-0.239	0.000	0.000	0.000	0.000
224	A	225	ASP	-1	-0.881	-0.961	41.267	7.442	7.442	0.000	0.000	0.000	0.000
225	A	226	ALA	0	0.021	0.011	42.885	0.082	0.082	0.000	0.000	0.000	0.000
226	A	227	GLU	-1	-0.815	-0.875	43.889	6.438	6.438	0.000	0.000	0.000	0.000
227	A	228	ALA	0	-0.017	0.000	43.474	-0.037	-0.037	0.000	0.000	0.000	0.000
228	A	229	LEU	0	-0.071	-0.036	38.499	0.095	0.095	0.000	0.000	0.000	0.000
229	A	230	GLY	0	-0.021	-0.003	42.233	0.081	0.081	0.000	0.000	0.000	0.000
230	A	231	ILE	0	-0.066	-0.018	41.854	-0.077	-0.077	0.000	0.000	0.000	0.000
231	A	232	ALA	0	0.004	-0.014	45.801	-0.118	-0.118	0.000	0.000	0.000	0.000
232	A	233	SER	0	-0.070	-0.040	48.179	-0.144	-0.144	0.000	0.000	0.000	0.000
233	A	234	HIS	0	-0.008	-0.024	45.429	0.161	0.161	0.000	0.000	0.000	0.000
234	A	235	SER	0	-0.048	-0.054	46.111	0.160	0.160	0.000	0.000	0.000	0.000
235	A	236	GLU	-1	-0.811	-0.904	44.815	7.120	7.120	0.000	0.000	0.000	0.000
236	A	237	ALA	0	0.014	0.007	42.966	0.227	0.227	0.000	0.000	0.000	0.000
237	A	238	LEU	0	-0.064	-0.027	41.347	0.264	0.264	0.000	0.000	0.000	0.000
238	A	239	ASP	-1	-0.815	-0.900	40.423	7.681	7.681	0.000	0.000	0.000	0.000
239	A	240	TYR	0	0.008	0.002	37.741	0.308	0.308	0.000	0.000	0.000	0.000
240	A	241	LEU	0	-0.016	-0.012	36.842	0.312	0.312	0.000	0.000	0.000	0.000
241	A	242	GLN	0	0.042	0.029	35.542	0.245	0.245	0.000	0.000	0.000	0.000
242	A	243	ALA	0	-0.039	-0.012	35.208	0.270	0.270	0.000	0.000	0.000	0.000
243	A	244	LEU	0	0.017	0.009	32.894	0.351	0.351	0.000	0.000	0.000	0.000
244	A	245	GLY	0	-0.026	-0.024	30.852	0.451	0.451	0.000	0.000	0.000	0.000
245	A	246	PHE	0	-0.014	0.002	31.570	0.200	0.200	0.000	0.000	0.000	0.000
246	A	247	LYS	1	0.795	0.891	33.574	-9.616	-9.616	0.000	0.000	0.000	0.000
247	A	248	VAL	0	-0.016	0.000	35.212	-0.116	-0.116	0.000	0.000	0.000	0.000
248	A	249	ASN	0	-0.002	-0.004	38.925	-0.114	-0.114	0.000	0.000	0.000	0.000
249	A	250	PRO	0	0.024	0.013	40.397	-0.121	-0.121	0.000	0.000	0.000	0.000
250	A	251	GLU	-1	-0.836	-0.930	42.829	6.781	6.781	0.000	0.000	0.000	0.000
251	A	252	ARG	1	0.749	0.867	41.333	-7.818	-7.818	0.000	0.000	0.000	0.000
252	A	253	ARG	1	0.832	0.912	47.255	-6.676	-6.676	0.000	0.000	0.000	0.000
253	A	254	ARG	1	0.873	0.928	49.662	-6.294	-6.294	0.000	0.000	0.000	0.000
254	A	255	CYS	0	-0.042	-0.004	52.954	-0.010	-0.010	0.000	0.000	0.000	0.000
255	A	256	ALA	0	0.016	0.000	56.694	0.015	0.015	0.000	0.000	0.000	0.000
256	A	257	ASN	0	-0.002	-0.009	59.568	-0.077	-0.077	0.000	0.000	0.000	0.000
257	A	258	ILE	0	0.049	0.008	60.571	0.084	0.084	0.000	0.000	0.000	0.000
258	A	259	ASP	-1	-0.781	-0.878	61.836	4.975	4.975	0.000	0.000	0.000	0.000
259	A	260	GLU	-1	-0.810	-0.903	58.799	5.477	5.477	0.000	0.000	0.000	0.000
260	A	261	VAL	0	-0.057	-0.024	56.824	0.108	0.108	0.000	0.000	0.000	0.000
261	A	262	ILE	0	-0.009	-0.010	57.966	0.075	0.075	0.000	0.000	0.000	0.000
262	A	263	ALA	0	-0.007	0.003	59.798	0.020	0.020	0.000	0.000	0.000	0.000
263	A	264	PHE	0	0.002	-0.003	50.124	0.029	0.029	0.000	0.000	0.000	0.000
264	A	265	VAL	0	-0.009	-0.018	55.340	0.092	0.092	0.000	0.000	0.000	0.000
265	A	266	SER	0	0.019	0.004	56.894	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	267	GLU	-1	-0.885	-0.929	53.173	6.193	6.193	0.000	0.000	0.000	0.000
267	A	268	TRP	0	-0.003	-0.016	48.377	0.191	0.191	0.000	0.000	0.000	0.000
268	A	269	HIS	0	-0.019	0.002	53.364	0.051	0.051	0.000	0.000	0.000	0.000
269	A	270	ASP	-1	-0.924	-0.964	55.644	5.743	5.743	0.000	0.000	0.000	0.000
270	A	271	LYS	1	0.832	0.906	50.900	-6.218	-6.218	0.000	0.000	0.000	0.000
271	A	272	ARG	1	0.824	0.908	50.688	-5.936	-5.936	0.000	0.000	0.000	0.000
272	A	273	PRO	0	-0.048	-0.040	49.844	0.169	0.169	0.000	0.000	0.000	0.000
273	A	274	GLN	0	-0.003	-0.005	49.127	0.186	0.186	0.000	0.000	0.000	0.000
274	A	275	LEU	0	0.012	0.047	45.168	0.157	0.157	0.000	0.000	0.000	0.000
275	A	276	PRO	0	0.029	0.017	40.870	-0.041	-0.041	0.000	0.000	0.000	0.000
276	A	277	TYR	0	0.039	0.014	41.430	0.149	0.149	0.000	0.000	0.000	0.000
277	A	278	GLU	-1	-0.820	-0.924	43.348	6.818	6.818	0.000	0.000	0.000	0.000
278	A	279	ILE	0	-0.025	-0.020	45.692	0.141	0.141	0.000	0.000	0.000	0.000
279	A	280	ASP	-1	-0.768	-0.867	48.305	6.262	6.262	0.000	0.000	0.000	0.000
280	A	281	GLY	0	0.044	0.004	50.524	-0.170	-0.170	0.000	0.000	0.000	0.000
281	A	282	ILE	0	-0.056	-0.004	50.956	0.125	0.125	0.000	0.000	0.000	0.000
282	A	283	VAL	0	-0.002	-0.004	48.904	-0.108	-0.108	0.000	0.000	0.000	0.000
283	A	284	ILE	0	-0.003	-0.003	51.441	0.019	0.019	0.000	0.000	0.000	0.000
284	A	285	LYS	1	0.807	0.887	46.355	-6.994	-6.994	0.000	0.000	0.000	0.000
285	A	286	VAL	0	0.038	0.022	53.008	-0.012	-0.012	0.000	0.000	0.000	0.000
286	A	287	ASP	-1	-0.773	-0.847	50.842	6.538	6.538	0.000	0.000	0.000	0.000
287	A	288	SER	0	0.015	0.013	51.655	0.106	0.106	0.000	0.000	0.000	0.000
288	A	289	PHE	0	0.082	0.026	46.496	-0.093	-0.093	0.000	0.000	0.000	0.000
289	A	290	ALA	0	-0.003	0.008	52.770	-0.063	-0.063	0.000	0.000	0.000	0.000
290	A	291	GLN	0	-0.007	-0.023	56.160	0.001	0.001	0.000	0.000	0.000	0.000
291	A	292	GLN	0	-0.010	-0.020	50.450	-0.036	-0.036	0.000	0.000	0.000	0.000
292	A	293	ARG	1	0.785	0.857	51.333	-6.274	-6.274	0.000	0.000	0.000	0.000
293	A	294	ALA	0	-0.034	0.001	56.509	-0.051	-0.051	0.000	0.000	0.000	0.000
294	A	295	LEU	0	0.024	0.031	58.758	-0.050	-0.050	0.000	0.000	0.000	0.000
295	A	296	GLY	0	0.002	0.019	56.950	-0.049	-0.049	0.000	0.000	0.000	0.000
296	A	297	ALA	0	-0.019	-0.025	55.233	0.055	0.055	0.000	0.000	0.000	0.000
297	A	298	THR	0	-0.039	-0.034	57.353	-0.087	-0.087	0.000	0.000	0.000	0.000
298	A	299	ALA	0	-0.005	-0.002	55.498	-0.030	-0.030	0.000	0.000	0.000	0.000
299	A	300	LYS	1	0.917	0.968	55.173	-5.622	-5.622	0.000	0.000	0.000	0.000
300	A	301	SER	0	0.018	-0.004	54.046	0.086	0.086	0.000	0.000	0.000	0.000
301	A	302	PRO	0	0.007	-0.005	52.491	-0.117	-0.117	0.000	0.000	0.000	0.000
302	A	303	ARG	1	0.856	0.925	55.558	-5.403	-5.403	0.000	0.000	0.000	0.000
303	A	304	TRP	0	0.045	0.034	50.098	-0.058	-0.058	0.000	0.000	0.000	0.000
304	A	305	ALA	0	0.000	-0.013	52.753	0.077	0.077	0.000	0.000	0.000	0.000
305	A	306	ILE	0	-0.057	-0.010	54.696	-0.057	-0.057	0.000	0.000	0.000	0.000
306	A	307	ALA	0	0.003	-0.005	52.666	0.108	0.108	0.000	0.000	0.000	0.000
307	A	308	TYR	0	-0.021	-0.013	54.317	-0.085	-0.085	0.000	0.000	0.000	0.000
308	A	309	LYS	1	0.796	0.888	51.479	-6.187	-6.187	0.000	0.000	0.000	0.000
309	A	310	PHE	0	0.018	0.004	51.949	-0.135	-0.135	0.000	0.000	0.000	0.000
310	A	311	PRO	0	-0.023	-0.017	56.593	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	312	ALA	0	-0.009	0.001	58.543	0.080	0.080	0.000	0.000	0.000	0.000
312	A	313	GLU	-1	-0.872	-0.892	55.465	5.851	5.851	0.000	0.000	0.000	0.000

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