FMO DATABASE

FMODB ID: VKKQ1

Calculation Name: 3U28-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3U28

Chain ID: A

ChEMBL ID:

UniProt ID: P33322

Base Structure: X-ray

Registration Date: 2023-09-27

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	346
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5174695.745358
FMO2-HF: Nuclear repulsion	5037870.223567
FMO2-HF: Total energy	-136825.521791
FMO2-MP2: Total energy	-137219.70326

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:ASP)

Summations of interaction energy for fragment #1(A:5: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.
-207.004	-213.047	33.035	-15.341	-11.648	0.181

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.808 / q_NPA : -0.895

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	VAL	0	-0.019	-0.023	3.806	-9.304	-7.005	-0.013	-1.073	-1.212	0.001
4	A	8	ILE	0	0.001	0.007	5.595	5.820	5.820	0.000	0.000	0.000	0.000
5	A	9	LYS	1	0.887	0.941	1.800	-138.240	-144.423	23.877	-10.526	-7.167	0.132
6	A	10	PRO	0	-0.039	-0.029	7.975	-3.289	-3.289	0.000	0.000	0.000	0.000
7	A	11	GLU	-1	-0.922	-0.968	8.191	34.648	34.648	0.000	0.000	0.000	0.000
8	A	12	ALA	0	0.026	0.015	11.888	-2.301	-2.301	0.000	0.000	0.000	0.000
9	A	13	ALA	0	0.022	0.025	9.353	1.082	1.082	0.000	0.000	0.000	0.000
10	A	14	GLY	0	0.022	0.003	11.481	-1.808	-1.808	0.000	0.000	0.000	0.000
11	A	15	ALA	0	0.040	0.035	13.391	1.016	1.016	0.000	0.000	0.000	0.000
12	A	16	SER	0	-0.035	0.007	14.638	-0.697	-0.697	0.000	0.000	0.000	0.000
13	A	17	THR	0	-0.065	-0.049	10.084	1.463	1.463	0.000	0.000	0.000	0.000
14	A	18	ASP	-1	-0.796	-0.868	11.607	21.740	21.740	0.000	0.000	0.000	0.000
15	A	19	THR	0	-0.042	-0.050	8.818	2.754	2.754	0.000	0.000	0.000	0.000
16	A	20	SER	0	-0.052	-0.050	10.626	-0.343	-0.343	0.000	0.000	0.000	0.000
17	A	21	GLU	-1	-0.869	-0.938	9.601	20.284	20.284	0.000	0.000	0.000	0.000
18	A	22	TRP	0	-0.087	-0.026	4.783	2.063	2.243	-0.001	-0.017	-0.161	0.000
19	A	23	PRO	0	0.025	0.012	6.824	-2.826	-2.826	0.000	0.000	0.000	0.000
20	A	24	LEU	0	0.009	-0.023	9.718	0.412	0.412	0.000	0.000	0.000	0.000
21	A	25	LEU	0	0.002	0.005	12.884	-0.303	-0.303	0.000	0.000	0.000	0.000
22	A	26	LEU	0	-0.021	-0.004	8.056	-0.495	-0.495	0.000	0.000	0.000	0.000
23	A	27	LYS	1	0.967	1.017	11.471	-16.765	-16.765	0.000	0.000	0.000	0.000
24	A	28	ASN	0	0.028	0.001	12.625	-1.000	-1.000	0.000	0.000	0.000	0.000
25	A	29	PHE	0	0.041	0.017	8.178	-1.412	-1.412	0.000	0.000	0.000	0.000
26	A	30	ASP	-1	-0.826	-0.870	12.167	20.365	20.365	0.000	0.000	0.000	0.000
27	A	31	LYS	1	0.858	0.891	13.760	-19.953	-19.953	0.000	0.000	0.000	0.000
28	A	32	LEU	0	-0.081	-0.007	15.201	-0.921	-0.921	0.000	0.000	0.000	0.000
29	A	33	LEU	0	0.024	0.016	17.742	0.432	0.432	0.000	0.000	0.000	0.000
30	A	34	VAL	0	-0.008	-0.019	16.498	0.639	0.639	0.000	0.000	0.000	0.000
31	A	35	ARG	1	0.868	0.937	19.119	-13.066	-13.066	0.000	0.000	0.000	0.000
32	A	36	SER	0	-0.068	-0.057	19.312	-0.672	-0.672	0.000	0.000	0.000	0.000
33	A	37	GLY	0	0.033	0.017	15.998	0.755	0.755	0.000	0.000	0.000	0.000
34	A	38	HIS	0	0.027	0.030	14.640	1.800	1.800	0.000	0.000	0.000	0.000
35	A	39	TYR	0	-0.064	-0.052	9.320	-2.187	-2.187	0.000	0.000	0.000	0.000
36	A	40	THR	0	0.004	0.002	14.381	0.799	0.799	0.000	0.000	0.000	0.000
37	A	41	PRO	0	0.010	0.001	10.589	-0.876	-0.876	0.000	0.000	0.000	0.000
38	A	42	ILE	0	-0.009	-0.011	12.748	-1.385	-1.385	0.000	0.000	0.000	0.000
39	A	43	PRO	0	-0.022	0.008	11.235	1.263	1.263	0.000	0.000	0.000	0.000
40	A	44	ALA	0	-0.012	-0.004	12.248	-1.336	-1.336	0.000	0.000	0.000	0.000
41	A	45	GLY	0	0.006	-0.005	12.484	1.078	1.078	0.000	0.000	0.000	0.000
42	A	46	SER	0	-0.009	-0.023	9.441	1.768	1.768	0.000	0.000	0.000	0.000
43	A	47	SER	0	0.025	0.027	6.199	0.852	0.852	0.000	0.000	0.000	0.000
44	A	48	PRO	0	-0.012	-0.013	8.279	-0.528	-0.528	0.000	0.000	0.000	0.000
45	A	49	LEU	0	0.032	0.004	7.684	-1.052	-1.052	0.000	0.000	0.000	0.000
46	A	50	LYS	1	0.861	0.927	2.049	-73.909	-76.248	9.172	-3.725	-3.108	0.048
47	A	51	ARG	1	0.789	0.898	8.563	-20.046	-20.046	0.000	0.000	0.000	0.000
48	A	52	ASP	-1	-0.735	-0.831	11.955	16.862	16.862	0.000	0.000	0.000	0.000
49	A	53	LEU	0	0.072	0.036	14.339	-0.330	-0.330	0.000	0.000	0.000	0.000
50	A	54	LYS	1	0.970	0.991	17.015	-12.596	-12.596	0.000	0.000	0.000	0.000
51	A	55	SER	0	-0.040	-0.068	15.612	-0.235	-0.235	0.000	0.000	0.000	0.000
52	A	56	TYR	0	-0.060	-0.039	12.626	0.430	0.430	0.000	0.000	0.000	0.000
53	A	57	ILE	0	0.043	0.020	16.215	-0.322	-0.322	0.000	0.000	0.000	0.000
54	A	58	SER	0	-0.047	-0.045	19.841	-0.330	-0.330	0.000	0.000	0.000	0.000
55	A	59	SER	0	-0.089	-0.056	17.152	-0.408	-0.408	0.000	0.000	0.000	0.000
56	A	60	GLY	0	0.069	0.047	18.431	0.651	0.651	0.000	0.000	0.000	0.000
57	A	61	VAL	0	-0.051	-0.042	19.864	-0.746	-0.746	0.000	0.000	0.000	0.000
58	A	62	ILE	0	0.042	0.022	21.167	0.347	0.347	0.000	0.000	0.000	0.000
59	A	63	ASN	0	-0.037	-0.021	23.319	-0.789	-0.789	0.000	0.000	0.000	0.000
60	A	64	LEU	0	0.022	0.009	24.994	-0.045	-0.045	0.000	0.000	0.000	0.000
61	A	65	ASP	-1	-0.735	-0.847	28.197	8.811	8.811	0.000	0.000	0.000	0.000
62	A	66	LYS	1	0.713	0.872	30.967	-7.957	-7.957	0.000	0.000	0.000	0.000
63	A	67	PRO	0	0.065	0.032	33.918	-0.134	-0.134	0.000	0.000	0.000	0.000
64	A	68	SER	0	-0.013	-0.022	36.827	-0.093	-0.093	0.000	0.000	0.000	0.000
65	A	69	ASN	0	-0.044	-0.050	40.422	-0.157	-0.157	0.000	0.000	0.000	0.000
66	A	70	PRO	0	0.027	0.041	38.204	-0.099	-0.099	0.000	0.000	0.000	0.000
67	A	71	SER	0	-0.014	-0.066	39.807	0.143	0.143	0.000	0.000	0.000	0.000
68	A	72	SER	0	0.027	-0.012	35.593	0.188	0.188	0.000	0.000	0.000	0.000
69	A	73	HIS	0	0.003	-0.005	35.558	0.332	0.332	0.000	0.000	0.000	0.000
70	A	74	GLU	-1	-0.806	-0.856	36.878	7.306	7.306	0.000	0.000	0.000	0.000
71	A	75	VAL	0	0.021	0.015	32.823	0.130	0.130	0.000	0.000	0.000	0.000
72	A	76	VAL	0	-0.001	-0.008	31.458	0.235	0.235	0.000	0.000	0.000	0.000
73	A	77	ALA	0	-0.010	0.001	32.456	0.214	0.214	0.000	0.000	0.000	0.000
74	A	78	TRP	0	0.011	-0.009	34.214	0.122	0.122	0.000	0.000	0.000	0.000
75	A	79	ILE	0	0.052	0.030	27.822	0.088	0.088	0.000	0.000	0.000	0.000
76	A	80	LYS	1	0.846	0.920	29.585	-9.032	-9.032	0.000	0.000	0.000	0.000
77	A	81	ARG	1	0.914	0.956	30.869	-8.073	-8.073	0.000	0.000	0.000	0.000
78	A	82	ILE	0	-0.035	-0.014	28.290	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	83	LEU	0	0.024	0.008	24.451	0.112	0.112	0.000	0.000	0.000	0.000
80	A	84	ARG	1	0.734	0.851	27.161	-9.882	-9.882	0.000	0.000	0.000	0.000
81	A	85	CYS	0	-0.018	0.031	26.341	0.049	0.049	0.000	0.000	0.000	0.000
82	A	86	GLU	-1	-0.864	-0.928	27.677	9.557	9.557	0.000	0.000	0.000	0.000
83	A	87	LYS	1	0.867	0.917	28.414	-10.005	-10.005	0.000	0.000	0.000	0.000
84	A	88	THR	0	0.038	0.022	28.060	0.292	0.292	0.000	0.000	0.000	0.000
85	A	89	GLY	0	-0.031	-0.004	29.202	-0.343	-0.343	0.000	0.000	0.000	0.000
86	A	90	HIS	0	0.010	0.004	29.424	0.391	0.391	0.000	0.000	0.000	0.000
87	A	91	SER	0	0.044	0.030	29.036	-0.111	-0.111	0.000	0.000	0.000	0.000
88	A	92	GLY	0	0.020	0.010	31.004	-0.084	-0.084	0.000	0.000	0.000	0.000
89	A	93	THR	0	-0.035	-0.031	34.752	0.148	0.148	0.000	0.000	0.000	0.000
90	A	94	LEU	0	0.020	0.041	34.378	-0.118	-0.118	0.000	0.000	0.000	0.000
91	A	95	ASP	-1	-0.900	-0.970	38.070	6.933	6.933	0.000	0.000	0.000	0.000
92	A	96	PRO	0	0.010	-0.006	40.579	0.123	0.123	0.000	0.000	0.000	0.000
93	A	97	LYN	0	0.034	0.041	41.399	0.122	0.122	0.000	0.000	0.000	0.000
94	A	98	VAL	0	-0.050	-0.001	38.097	0.010	0.010	0.000	0.000	0.000	0.000
95	A	99	THR	0	0.018	0.016	36.285	0.138	0.138	0.000	0.000	0.000	0.000
96	A	100	GLY	0	0.081	0.043	32.921	-0.039	-0.039	0.000	0.000	0.000	0.000
97	A	101	CYS	0	-0.040	-0.021	27.840	0.061	0.061	0.000	0.000	0.000	0.000
98	A	102	LEU	0	-0.024	-0.002	30.042	-0.231	-0.231	0.000	0.000	0.000	0.000
99	A	103	ILE	0	0.036	0.013	24.866	0.200	0.200	0.000	0.000	0.000	0.000
100	A	104	VAL	0	-0.023	-0.013	26.694	-0.291	-0.291	0.000	0.000	0.000	0.000
101	A	105	CYS	0	-0.069	-0.032	24.794	0.513	0.513	0.000	0.000	0.000	0.000
102	A	106	ILE	0	0.086	0.032	22.535	-0.554	-0.554	0.000	0.000	0.000	0.000
103	A	107	ASP	-1	-0.798	-0.889	23.811	11.895	11.895	0.000	0.000	0.000	0.000
104	A	108	ARG	1	0.917	0.962	17.932	-15.348	-15.348	0.000	0.000	0.000	0.000
105	A	109	ALA	0	0.043	0.032	21.818	-0.084	-0.084	0.000	0.000	0.000	0.000
106	A	110	THR	0	-0.037	-0.028	23.399	-0.390	-0.390	0.000	0.000	0.000	0.000
107	A	111	ARG	1	0.717	0.833	23.884	-12.463	-12.463	0.000	0.000	0.000	0.000
108	A	112	LEU	0	0.040	0.018	21.806	-0.278	-0.278	0.000	0.000	0.000	0.000
109	A	113	VAL	0	0.025	0.017	26.469	-0.143	-0.143	0.000	0.000	0.000	0.000
110	A	114	LYS	1	0.932	0.965	29.408	-10.207	-10.207	0.000	0.000	0.000	0.000
111	A	115	SER	0	-0.001	-0.009	27.786	-0.317	-0.317	0.000	0.000	0.000	0.000
112	A	116	GLN	0	0.050	0.028	25.493	-0.270	-0.270	0.000	0.000	0.000	0.000
113	A	117	GLN	0	-0.068	-0.041	29.374	-0.344	-0.344	0.000	0.000	0.000	0.000
114	A	118	GLY	0	-0.037	-0.013	32.926	-0.267	-0.267	0.000	0.000	0.000	0.000
115	A	119	ALA	0	-0.006	0.017	30.186	-0.103	-0.103	0.000	0.000	0.000	0.000
116	A	120	GLY	0	0.045	0.024	32.223	-0.244	-0.244	0.000	0.000	0.000	0.000
117	A	121	LYS	1	0.778	0.886	32.349	-8.769	-8.769	0.000	0.000	0.000	0.000
118	A	122	GLU	-1	-0.784	-0.866	31.654	9.232	9.232	0.000	0.000	0.000	0.000
119	A	123	TYR	0	-0.015	-0.032	35.015	0.158	0.158	0.000	0.000	0.000	0.000
120	A	124	VAL	0	0.066	0.044	36.856	-0.044	-0.044	0.000	0.000	0.000	0.000
121	A	125	CYS	0	-0.077	-0.033	39.180	-0.082	-0.082	0.000	0.000	0.000	0.000
122	A	126	ILE	0	0.067	0.040	42.697	-0.052	-0.052	0.000	0.000	0.000	0.000
123	A	127	VAL	0	0.010	-0.006	45.836	-0.045	-0.045	0.000	0.000	0.000	0.000
124	A	128	ARG	1	0.903	0.953	49.091	-5.670	-5.670	0.000	0.000	0.000	0.000
125	A	129	LEU	0	-0.016	-0.012	52.258	-0.026	-0.026	0.000	0.000	0.000	0.000
126	A	130	HIS	0	-0.103	-0.088	55.284	-0.066	-0.066	0.000	0.000	0.000	0.000
127	A	131	ASP	-1	-0.874	-0.923	58.655	4.850	4.850	0.000	0.000	0.000	0.000
128	A	132	ALA	0	-0.004	0.008	58.809	0.102	0.102	0.000	0.000	0.000	0.000
129	A	133	LEU	0	-0.019	-0.011	55.662	-0.057	-0.057	0.000	0.000	0.000	0.000
130	A	134	LYS	1	0.931	0.957	59.920	-4.799	-4.799	0.000	0.000	0.000	0.000
131	A	135	ASP	-1	-0.769	-0.872	58.834	5.350	5.350	0.000	0.000	0.000	0.000
132	A	136	GLU	-1	-0.847	-0.928	55.664	5.534	5.534	0.000	0.000	0.000	0.000
133	A	137	LYS	1	0.922	0.952	54.205	-5.411	-5.411	0.000	0.000	0.000	0.000
134	A	138	ASP	-1	-0.800	-0.895	54.263	5.437	5.437	0.000	0.000	0.000	0.000
135	A	139	LEU	0	-0.011	0.010	49.969	0.054	0.054	0.000	0.000	0.000	0.000
136	A	140	GLY	0	0.023	0.004	49.612	0.089	0.089	0.000	0.000	0.000	0.000
137	A	141	ARG	1	0.770	0.863	50.162	-5.399	-5.399	0.000	0.000	0.000	0.000
138	A	142	SER	0	0.012	-0.004	52.328	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	143	LEU	0	-0.045	-0.035	45.106	0.029	0.029	0.000	0.000	0.000	0.000
140	A	144	GLU	-1	-0.901	-0.944	46.717	6.767	6.767	0.000	0.000	0.000	0.000
141	A	145	ASN	0	-0.059	-0.027	48.823	0.052	0.052	0.000	0.000	0.000	0.000
142	A	146	LEU	0	-0.086	-0.037	48.823	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	147	THR	0	-0.015	0.000	44.781	0.178	0.178	0.000	0.000	0.000	0.000
144	A	148	GLY	0	0.060	0.025	44.686	-0.107	-0.107	0.000	0.000	0.000	0.000
145	A	149	ALA	0	-0.059	-0.036	45.494	0.068	0.068	0.000	0.000	0.000	0.000
146	A	150	LEU	0	0.044	0.028	46.671	-0.179	-0.179	0.000	0.000	0.000	0.000
147	A	151	PHE	0	-0.014	-0.013	48.564	0.067	0.067	0.000	0.000	0.000	0.000
148	A	152	GLN	0	0.057	0.019	46.334	0.074	0.074	0.000	0.000	0.000	0.000
149	A	153	ARG	1	0.898	0.942	50.199	-5.526	-5.526	0.000	0.000	0.000	0.000
150	A	154	PRO	0	0.012	0.016	47.713	0.006	0.006	0.000	0.000	0.000	0.000
151	A	155	PRO	0	-0.015	-0.004	47.832	-0.164	-0.164	0.000	0.000	0.000	0.000
152	A	156	LEU	0	-0.036	-0.019	50.122	0.077	0.077	0.000	0.000	0.000	0.000
153	A	157	ILE	0	0.066	0.039	52.726	-0.048	-0.048	0.000	0.000	0.000	0.000
154	A	158	SER	0	0.040	-0.005	56.222	0.072	0.072	0.000	0.000	0.000	0.000
155	A	159	ALA	0	-0.022	0.012	56.647	-0.064	-0.064	0.000	0.000	0.000	0.000
156	A	160	VAL	0	0.056	0.005	57.018	0.095	0.095	0.000	0.000	0.000	0.000
157	A	161	LYS	1	0.923	0.970	52.309	-5.763	-5.763	0.000	0.000	0.000	0.000
158	A	162	ARG	1	0.908	0.953	51.770	-5.633	-5.633	0.000	0.000	0.000	0.000
159	A	163	GLN	0	0.016	0.022	51.204	-0.072	-0.072	0.000	0.000	0.000	0.000
160	A	164	LEU	0	0.006	-0.005	51.539	0.098	0.098	0.000	0.000	0.000	0.000
161	A	165	ARG	1	0.870	0.938	44.039	-6.825	-6.825	0.000	0.000	0.000	0.000
162	A	166	VAL	0	0.063	0.037	46.842	-0.054	-0.054	0.000	0.000	0.000	0.000
163	A	167	ARG	1	0.768	0.893	41.592	-7.173	-7.173	0.000	0.000	0.000	0.000
164	A	168	THR	0	0.002	-0.006	41.329	-0.177	-0.177	0.000	0.000	0.000	0.000
165	A	169	ILE	0	-0.037	-0.010	41.288	0.202	0.202	0.000	0.000	0.000	0.000
166	A	170	TYR	0	-0.016	-0.021	36.372	-0.063	-0.063	0.000	0.000	0.000	0.000
167	A	171	GLU	-1	-0.871	-0.921	36.552	8.316	8.316	0.000	0.000	0.000	0.000
168	A	172	SER	0	-0.033	-0.029	40.463	0.011	0.011	0.000	0.000	0.000	0.000
169	A	173	ASN	0	0.053	0.029	40.800	-0.094	-0.094	0.000	0.000	0.000	0.000
170	A	174	LEU	0	-0.020	-0.011	42.782	0.035	0.035	0.000	0.000	0.000	0.000
171	A	175	ILE	0	-0.058	-0.021	39.597	0.022	0.022	0.000	0.000	0.000	0.000
172	A	176	GLU	-1	-0.926	-0.969	43.649	6.606	6.606	0.000	0.000	0.000	0.000
173	A	177	PHE	0	-0.012	-0.021	46.726	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	178	ASP	-1	-0.781	-0.869	50.177	5.697	5.697	0.000	0.000	0.000	0.000
175	A	179	ASN	0	-0.003	-0.021	52.607	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	180	LYS	1	0.951	0.978	55.893	-5.289	-5.289	0.000	0.000	0.000	0.000
177	A	181	ARG	1	0.871	0.921	49.172	-6.071	-6.071	0.000	0.000	0.000	0.000
178	A	182	ASN	0	-0.033	-0.001	54.582	-0.018	-0.018	0.000	0.000	0.000	0.000
179	A	183	LEU	0	-0.028	-0.010	49.497	0.052	0.052	0.000	0.000	0.000	0.000
180	A	184	GLY	0	0.039	0.033	48.930	-0.020	-0.020	0.000	0.000	0.000	0.000
181	A	185	VAL	0	-0.014	0.002	42.427	0.052	0.052	0.000	0.000	0.000	0.000
182	A	186	PHE	0	0.015	-0.002	43.264	-0.013	-0.013	0.000	0.000	0.000	0.000
183	A	187	TRP	0	-0.009	-0.014	34.763	-0.070	-0.070	0.000	0.000	0.000	0.000
184	A	188	ALA	0	0.008	-0.011	39.033	-0.171	-0.171	0.000	0.000	0.000	0.000
185	A	189	SER	0	0.050	0.048	35.464	0.195	0.195	0.000	0.000	0.000	0.000
186	A	190	CYS	0	-0.047	-0.032	37.053	-0.212	-0.212	0.000	0.000	0.000	0.000
187	A	191	GLU	-1	-0.770	-0.869	36.797	7.749	7.749	0.000	0.000	0.000	0.000
188	A	192	ALA	0	0.013	0.020	35.896	-0.141	-0.141	0.000	0.000	0.000	0.000
189	A	193	GLY	0	-0.011	-0.020	37.740	-0.158	-0.158	0.000	0.000	0.000	0.000
190	A	194	THR	0	0.037	0.012	40.692	-0.276	-0.276	0.000	0.000	0.000	0.000
191	A	195	TYR	0	-0.020	-0.019	41.866	0.092	0.092	0.000	0.000	0.000	0.000
192	A	196	MET	0	0.105	0.046	41.471	-0.152	-0.152	0.000	0.000	0.000	0.000
193	A	197	ARG	1	0.990	0.996	44.566	-6.273	-6.273	0.000	0.000	0.000	0.000
194	A	198	THR	0	-0.022	-0.027	47.485	-0.097	-0.097	0.000	0.000	0.000	0.000
195	A	199	LEU	0	0.018	0.030	45.079	-0.115	-0.115	0.000	0.000	0.000	0.000
196	A	200	CYS	0	0.007	0.011	47.131	-0.079	-0.079	0.000	0.000	0.000	0.000
197	A	201	VAL	0	-0.033	-0.011	49.949	-0.101	-0.101	0.000	0.000	0.000	0.000
198	A	202	HIS	0	-0.043	-0.041	51.055	-0.052	-0.052	0.000	0.000	0.000	0.000
199	A	203	LEU	0	0.061	0.043	48.379	-0.087	-0.087	0.000	0.000	0.000	0.000
200	A	204	GLY	0	0.022	0.014	52.932	-0.087	-0.087	0.000	0.000	0.000	0.000
201	A	205	MET	0	-0.075	-0.038	55.811	-0.077	-0.077	0.000	0.000	0.000	0.000
202	A	206	LEU	0	-0.009	-0.012	53.920	-0.095	-0.095	0.000	0.000	0.000	0.000
203	A	207	LEU	0	-0.020	0.008	53.947	-0.042	-0.042	0.000	0.000	0.000	0.000
204	A	208	GLY	0	-0.043	0.001	58.167	-0.075	-0.075	0.000	0.000	0.000	0.000
205	A	209	VAL	0	-0.027	-0.014	58.010	-0.058	-0.058	0.000	0.000	0.000	0.000
206	A	210	GLY	0	0.016	0.027	58.262	-0.031	-0.031	0.000	0.000	0.000	0.000
207	A	211	GLY	0	0.045	-0.006	54.460	0.033	0.033	0.000	0.000	0.000	0.000
208	A	212	HIS	0	-0.054	-0.008	51.492	-0.064	-0.064	0.000	0.000	0.000	0.000
209	A	213	MET	0	0.001	0.001	44.666	0.066	0.066	0.000	0.000	0.000	0.000
210	A	214	GLN	0	-0.044	-0.011	47.921	-0.172	-0.172	0.000	0.000	0.000	0.000
211	A	215	GLU	-1	-0.924	-0.974	43.386	6.850	6.850	0.000	0.000	0.000	0.000
212	A	216	LEU	0	-0.051	-0.040	40.078	0.008	0.008	0.000	0.000	0.000	0.000
213	A	217	ARG	1	0.802	0.864	32.211	-8.756	-8.756	0.000	0.000	0.000	0.000
214	A	218	ARG	1	0.760	0.876	32.546	-8.867	-8.867	0.000	0.000	0.000	0.000
215	A	219	VAL	0	0.042	0.021	32.070	0.154	0.154	0.000	0.000	0.000	0.000
216	A	220	ARG	1	0.921	0.963	25.891	-10.307	-10.307	0.000	0.000	0.000	0.000
217	A	221	SER	0	-0.044	-0.008	29.135	-0.486	-0.486	0.000	0.000	0.000	0.000
218	A	222	GLY	0	-0.009	-0.021	28.086	0.342	0.342	0.000	0.000	0.000	0.000
219	A	223	ALA	0	-0.014	-0.012	23.202	-0.012	-0.012	0.000	0.000	0.000	0.000
220	A	224	LEU	0	-0.019	0.002	21.160	0.391	0.391	0.000	0.000	0.000	0.000
221	A	225	SER	0	-0.006	-0.039	25.040	-0.585	-0.585	0.000	0.000	0.000	0.000
222	A	226	GLU	-1	-0.792	-0.920	26.036	9.435	9.435	0.000	0.000	0.000	0.000
223	A	227	ASN	0	-0.016	-0.008	25.743	-0.150	-0.150	0.000	0.000	0.000	0.000
224	A	228	ASP	-1	-0.853	-0.881	21.683	12.638	12.638	0.000	0.000	0.000	0.000
225	A	229	ASN	0	-0.035	-0.032	18.877	-0.214	-0.214	0.000	0.000	0.000	0.000
226	A	230	MET	0	-0.033	0.025	22.000	-0.044	-0.044	0.000	0.000	0.000	0.000
227	A	231	VAL	0	0.013	0.021	23.088	-0.030	-0.030	0.000	0.000	0.000	0.000
228	A	232	THR	0	-0.003	-0.040	26.229	-0.398	-0.398	0.000	0.000	0.000	0.000
229	A	233	LEU	0	0.007	-0.028	28.539	0.199	0.199	0.000	0.000	0.000	0.000
230	A	234	HIS	0	0.028	0.016	30.547	0.083	0.083	0.000	0.000	0.000	0.000
231	A	235	ASP	-1	-0.719	-0.807	25.606	10.522	10.522	0.000	0.000	0.000	0.000
232	A	236	VAL	0	-0.051	-0.024	25.962	0.305	0.305	0.000	0.000	0.000	0.000
233	A	237	MET	0	-0.046	-0.032	27.038	0.069	0.069	0.000	0.000	0.000	0.000
234	A	238	ASP	-1	-0.875	-0.930	27.987	9.533	9.533	0.000	0.000	0.000	0.000
235	A	239	ALA	0	-0.028	-0.019	22.959	0.182	0.182	0.000	0.000	0.000	0.000
236	A	240	GLN	0	-0.060	-0.046	24.323	0.460	0.460	0.000	0.000	0.000	0.000
237	A	241	TRP	0	0.021	0.025	26.225	0.079	0.079	0.000	0.000	0.000	0.000
238	A	242	VAL	0	0.062	0.028	23.435	-0.079	-0.079	0.000	0.000	0.000	0.000
239	A	243	TYR	0	-0.012	0.018	20.417	-0.032	-0.032	0.000	0.000	0.000	0.000
240	A	244	ASP	-1	-0.779	-0.868	24.203	10.320	10.320	0.000	0.000	0.000	0.000
241	A	245	ASN	0	-0.116	-0.066	27.532	-0.387	-0.387	0.000	0.000	0.000	0.000
242	A	246	THR	0	-0.066	-0.048	24.693	-0.014	-0.014	0.000	0.000	0.000	0.000
243	A	247	ARG	1	0.893	0.950	22.536	-10.645	-10.645	0.000	0.000	0.000	0.000
244	A	248	ASP	-1	-0.766	-0.844	18.819	14.868	14.868	0.000	0.000	0.000	0.000
245	A	249	GLU	-1	-0.849	-0.927	15.623	16.565	16.565	0.000	0.000	0.000	0.000
246	A	250	SER	0	-0.081	-0.060	16.413	0.120	0.120	0.000	0.000	0.000	0.000
247	A	251	TYR	0	0.032	0.022	17.442	0.230	0.230	0.000	0.000	0.000	0.000
248	A	252	LEU	0	0.046	-0.001	19.559	0.012	0.012	0.000	0.000	0.000	0.000
249	A	253	ARG	1	0.739	0.833	12.581	-18.930	-18.930	0.000	0.000	0.000	0.000
250	A	254	SER	0	-0.018	-0.002	16.057	0.610	0.610	0.000	0.000	0.000	0.000
251	A	255	ILE	0	-0.017	0.004	17.858	-0.146	-0.146	0.000	0.000	0.000	0.000
252	A	256	ILE	0	-0.055	-0.004	18.630	-0.385	-0.385	0.000	0.000	0.000	0.000
253	A	257	GLN	0	0.001	0.007	16.611	1.149	1.149	0.000	0.000	0.000	0.000
254	A	258	PRO	0	0.021	0.012	12.913	-0.488	-0.488	0.000	0.000	0.000	0.000
255	A	259	LEU	0	0.022	0.017	16.076	-0.455	-0.455	0.000	0.000	0.000	0.000
256	A	260	GLU	-1	-0.735	-0.849	14.294	17.793	17.793	0.000	0.000	0.000	0.000
257	A	261	THR	0	-0.009	-0.015	16.748	0.237	0.237	0.000	0.000	0.000	0.000
258	A	262	LEU	0	-0.056	-0.024	17.717	-0.523	-0.523	0.000	0.000	0.000	0.000
259	A	263	LEU	0	-0.073	-0.050	19.017	-0.616	-0.616	0.000	0.000	0.000	0.000
260	A	264	VAL	0	0.009	0.000	16.562	0.120	0.120	0.000	0.000	0.000	0.000
261	A	265	GLY	0	0.006	0.018	19.115	0.107	0.107	0.000	0.000	0.000	0.000
262	A	266	TYR	0	-0.102	-0.034	21.519	-0.489	-0.489	0.000	0.000	0.000	0.000
263	A	267	LYS	1	0.867	0.920	21.022	-10.813	-10.813	0.000	0.000	0.000	0.000
264	A	268	ARG	1	0.744	0.816	15.070	-18.712	-18.712	0.000	0.000	0.000	0.000
265	A	269	ILE	0	0.019	0.001	19.954	-0.204	-0.204	0.000	0.000	0.000	0.000
266	A	270	VAL	0	-0.045	-0.009	13.689	0.258	0.258	0.000	0.000	0.000	0.000
267	A	271	VAL	0	-0.018	-0.016	16.909	-0.705	-0.705	0.000	0.000	0.000	0.000
268	A	272	LYS	1	0.885	0.944	16.014	-14.560	-14.560	0.000	0.000	0.000	0.000
269	A	273	ASP	-1	-0.727	-0.865	12.536	23.512	23.512	0.000	0.000	0.000	0.000
270	A	274	SER	0	-0.009	-0.010	15.813	-0.931	-0.931	0.000	0.000	0.000	0.000
271	A	275	ALA	0	-0.023	-0.015	19.183	-1.015	-1.015	0.000	0.000	0.000	0.000
272	A	276	VAL	0	0.039	0.033	16.198	-0.728	-0.728	0.000	0.000	0.000	0.000
273	A	277	ASN	0	-0.019	-0.012	19.662	-1.087	-1.087	0.000	0.000	0.000	0.000
274	A	278	ALA	0	0.039	0.006	22.210	-0.539	-0.539	0.000	0.000	0.000	0.000
275	A	279	VAL	0	0.001	0.017	22.321	-0.566	-0.566	0.000	0.000	0.000	0.000
276	A	280	CYS	0	-0.060	-0.040	21.719	-0.366	-0.366	0.000	0.000	0.000	0.000
277	A	281	TYR	0	-0.106	-0.091	24.628	-0.721	-0.721	0.000	0.000	0.000	0.000
278	A	282	GLY	0	0.005	0.010	27.766	-0.390	-0.390	0.000	0.000	0.000	0.000
279	A	283	ALA	0	-0.015	-0.005	28.017	-0.304	-0.304	0.000	0.000	0.000	0.000
280	A	284	LYS	1	0.910	0.949	28.252	-9.866	-9.866	0.000	0.000	0.000	0.000
281	A	285	LEU	0	-0.004	0.023	22.186	0.237	0.237	0.000	0.000	0.000	0.000
282	A	286	MET	0	0.026	0.017	25.862	-0.421	-0.421	0.000	0.000	0.000	0.000
283	A	287	ILE	0	0.100	0.050	25.272	0.652	0.652	0.000	0.000	0.000	0.000
284	A	288	PRO	0	0.004	0.002	24.614	0.587	0.587	0.000	0.000	0.000	0.000
285	A	289	GLY	0	-0.034	-0.021	21.782	0.585	0.585	0.000	0.000	0.000	0.000
286	A	290	LEU	0	-0.002	0.008	20.396	0.903	0.903	0.000	0.000	0.000	0.000
287	A	291	LEU	0	-0.024	-0.008	14.409	-0.022	-0.022	0.000	0.000	0.000	0.000
288	A	292	ARG	1	0.859	0.899	12.915	-22.776	-22.776	0.000	0.000	0.000	0.000
289	A	293	TYR	0	0.008	-0.002	18.406	-0.058	-0.058	0.000	0.000	0.000	0.000
290	A	294	GLU	-1	-0.711	-0.812	19.863	16.369	16.369	0.000	0.000	0.000	0.000
291	A	295	GLU	-1	-0.890	-0.942	21.891	12.394	12.394	0.000	0.000	0.000	0.000
292	A	296	GLY	0	0.033	0.006	24.573	0.051	0.051	0.000	0.000	0.000	0.000
293	A	297	ILE	0	-0.084	-0.021	23.511	-0.225	-0.225	0.000	0.000	0.000	0.000
294	A	298	GLU	-1	-0.840	-0.928	27.984	9.743	9.743	0.000	0.000	0.000	0.000
295	A	299	LEU	0	-0.030	-0.018	31.184	0.204	0.204	0.000	0.000	0.000	0.000
296	A	300	TYR	0	-0.067	-0.051	32.519	-0.284	-0.284	0.000	0.000	0.000	0.000
297	A	301	ASP	-1	-0.745	-0.829	28.790	10.560	10.560	0.000	0.000	0.000	0.000
298	A	302	GLU	-1	-0.874	-0.932	27.659	10.601	10.601	0.000	0.000	0.000	0.000
299	A	303	ILE	0	-0.010	-0.007	23.839	0.204	0.204	0.000	0.000	0.000	0.000
300	A	304	VAL	0	-0.025	-0.011	19.263	-0.235	-0.235	0.000	0.000	0.000	0.000
301	A	305	LEU	0	-0.002	0.006	20.184	0.408	0.408	0.000	0.000	0.000	0.000
302	A	306	ILE	0	0.032	0.003	13.986	-0.027	-0.027	0.000	0.000	0.000	0.000
303	A	307	THR	0	0.008	-0.018	12.649	0.144	0.144	0.000	0.000	0.000	0.000
304	A	308	THR	0	0.025	-0.005	10.210	0.817	0.817	0.000	0.000	0.000	0.000
305	A	309	LYS	1	0.853	0.936	8.090	-23.268	-23.268	0.000	0.000	0.000	0.000
306	A	310	GLY	0	0.039	0.009	9.090	0.693	0.693	0.000	0.000	0.000	0.000
307	A	311	GLU	-1	-0.818	-0.875	11.571	20.885	20.885	0.000	0.000	0.000	0.000
308	A	312	ALA	0	0.038	0.010	13.793	-0.434	-0.434	0.000	0.000	0.000	0.000
309	A	313	ILE	0	-0.030	-0.017	17.327	-0.464	-0.464	0.000	0.000	0.000	0.000
310	A	314	ALA	0	0.011	-0.016	19.616	-0.754	-0.754	0.000	0.000	0.000	0.000
311	A	315	VAL	0	0.008	0.033	22.405	0.383	0.383	0.000	0.000	0.000	0.000
312	A	316	ALA	0	-0.025	-0.035	24.855	-0.377	-0.377	0.000	0.000	0.000	0.000
313	A	317	ILE	0	0.009	0.024	26.827	-0.035	-0.035	0.000	0.000	0.000	0.000
314	A	318	ALA	0	0.054	0.023	28.004	0.082	0.082	0.000	0.000	0.000	0.000
315	A	319	GLN	0	-0.093	-0.062	29.216	-0.649	-0.649	0.000	0.000	0.000	0.000
316	A	320	MET	0	-0.015	0.000	29.431	-0.083	-0.083	0.000	0.000	0.000	0.000
317	A	321	SER	0	0.018	0.005	29.505	0.380	0.380	0.000	0.000	0.000	0.000
318	A	322	THR	0	-0.001	-0.027	25.379	0.074	0.074	0.000	0.000	0.000	0.000
319	A	323	VAL	0	0.035	0.013	27.691	0.294	0.294	0.000	0.000	0.000	0.000
320	A	324	ASP	-1	-0.804	-0.875	30.198	9.773	9.773	0.000	0.000	0.000	0.000
321	A	325	LEU	0	-0.045	-0.029	24.944	0.141	0.141	0.000	0.000	0.000	0.000
322	A	326	ALA	0	-0.033	-0.005	26.573	0.415	0.415	0.000	0.000	0.000	0.000
323	A	327	SER	0	-0.028	-0.012	27.550	-0.048	-0.048	0.000	0.000	0.000	0.000
324	A	328	CYS	0	-0.024	0.012	30.509	-0.351	-0.351	0.000	0.000	0.000	0.000
325	A	329	ASP	-1	-0.867	-0.937	29.693	11.015	11.015	0.000	0.000	0.000	0.000
326	A	330	HIS	0	-0.098	-0.050	30.576	0.325	0.325	0.000	0.000	0.000	0.000
327	A	331	GLY	0	0.071	0.035	31.537	-0.156	-0.156	0.000	0.000	0.000	0.000
328	A	332	VAL	0	-0.024	-0.037	29.885	0.402	0.402	0.000	0.000	0.000	0.000
329	A	333	VAL	0	0.056	0.018	24.737	-0.111	-0.111	0.000	0.000	0.000	0.000
330	A	334	ALA	0	0.006	0.010	25.883	-0.027	-0.027	0.000	0.000	0.000	0.000
331	A	335	SER	0	0.011	0.013	27.986	-0.117	-0.117	0.000	0.000	0.000	0.000
332	A	336	VAL	0	-0.048	-0.026	25.660	0.076	0.076	0.000	0.000	0.000	0.000
333	A	337	LYS	1	0.783	0.903	28.170	-10.419	-10.419	0.000	0.000	0.000	0.000
334	A	338	ARG	1	0.827	0.890	26.768	-10.672	-10.672	0.000	0.000	0.000	0.000
335	A	339	CYS	0	0.021	0.019	24.169	0.475	0.475	0.000	0.000	0.000	0.000
336	A	340	ILE	0	-0.063	-0.021	20.814	-0.446	-0.446	0.000	0.000	0.000	0.000
337	A	341	MET	0	-0.010	0.017	15.850	-0.190	-0.190	0.000	0.000	0.000	0.000
338	A	342	GLU	-1	-0.820	-0.903	20.511	11.770	11.770	0.000	0.000	0.000	0.000
339	A	343	ARG	1	0.948	0.965	21.652	-10.272	-10.272	0.000	0.000	0.000	0.000
340	A	344	ASP	-1	-0.785	-0.860	22.900	12.063	12.063	0.000	0.000	0.000	0.000
341	A	345	LEU	0	-0.023	0.006	15.657	0.099	0.099	0.000	0.000	0.000	0.000
342	A	346	TYR	0	0.020	-0.020	12.775	0.818	0.818	0.000	0.000	0.000	0.000
343	A	347	PRO	0	0.016	0.019	17.980	-0.851	-0.851	0.000	0.000	0.000	0.000
344	A	348	ARG	1	0.866	0.920	20.982	-11.164	-11.164	0.000	0.000	0.000	0.000
345	A	349	ARG	1	0.886	0.949	22.524	-13.507	-13.507	0.000	0.000	0.000	0.000
346	A	350	TRP	0	0.045	0.024	24.808	-0.075	-0.075	0.000	0.000	0.000	0.000

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