FMO DATABASE

FMODB ID: KG4L3

Calculation Name: 1J7X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1J7X

Chain ID: A

ChEMBL ID:

UniProt ID: Q7SZI7

Base Structure: X-ray

Registration Date: 2023-09-24

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	302
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4091350.090929
FMO2-HF: Nuclear repulsion	3976034.850031
FMO2-HF: Total energy	-115315.240898
FMO2-MP2: Total energy	-115657.164259

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.
74.602	72.045	32.668	-16.005	-14.106	0.154

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 : -0.740 / q_NPA : -0.856

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	SER	0	-0.036	-0.042	1.628	-51.501	-59.579	29.726	-12.974	-8.674	0.120
4	A	5	VAL	0	0.067	0.037	2.407	-23.469	-19.959	1.964	-2.128	-3.346	0.026
5	A	6	THR	0	-0.052	-0.029	4.078	-10.244	-9.968	0.000	-0.066	-0.210	0.000
6	A	7	HIS	0	-0.060	-0.037	6.127	-4.969	-4.969	0.000	0.000	0.000	0.000
7	A	8	VAL	0	-0.007	-0.004	7.326	-4.740	-4.740	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.020	0.022	8.146	-3.663	-3.663	0.000	0.000	0.000	0.000
9	A	10	HIS	0	0.006	-0.008	9.937	-2.581	-2.581	0.000	0.000	0.000	0.000
10	A	11	GLN	0	0.003	0.012	11.112	-3.846	-3.846	0.000	0.000	0.000	0.000
11	A	12	LEU	0	0.012	0.011	13.092	-1.936	-1.936	0.000	0.000	0.000	0.000
12	A	13	CYS	0	-0.063	-0.035	13.054	-1.758	-1.758	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.884	-0.942	15.931	14.788	14.788	0.000	0.000	0.000	0.000
14	A	15	ILE	0	-0.031	-0.011	17.457	-1.209	-1.209	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.002	-0.009	17.092	-1.092	-1.092	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.006	0.003	20.072	-0.820	-0.820	0.000	0.000	0.000	0.000
17	A	18	ASN	0	-0.088	-0.054	21.635	-1.359	-1.359	0.000	0.000	0.000	0.000
18	A	19	ASN	0	-0.048	-0.025	22.414	-1.062	-1.062	0.000	0.000	0.000	0.000
19	A	20	TYR	0	-0.011	-0.025	22.778	-0.338	-0.338	0.000	0.000	0.000	0.000
20	A	21	ALA	0	-0.016	-0.033	24.851	-0.246	-0.246	0.000	0.000	0.000	0.000
21	A	22	PHE	0	-0.029	0.009	26.703	-0.364	-0.364	0.000	0.000	0.000	0.000
22	A	23	SER	0	0.039	0.019	26.318	0.260	0.260	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.886	-0.956	26.306	10.572	10.572	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.903	0.940	24.012	-11.397	-11.397	0.000	0.000	0.000	0.000
25	A	26	ILE	0	-0.019	0.009	21.209	0.527	0.527	0.000	0.000	0.000	0.000
26	A	27	PRO	0	-0.008	-0.006	21.101	0.592	0.592	0.000	0.000	0.000	0.000
27	A	28	THR	0	0.034	0.000	21.104	0.365	0.365	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.013	0.023	18.473	0.537	0.537	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.002	-0.013	16.372	1.039	1.039	0.000	0.000	0.000	0.000
30	A	31	GLN	0	-0.072	-0.024	16.519	0.600	0.600	0.000	0.000	0.000	0.000
31	A	32	HIS	0	0.021	0.002	16.252	0.870	0.870	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.030	0.021	12.842	0.878	0.878	0.000	0.000	0.000	0.000
33	A	34	PRO	0	-0.033	-0.015	10.601	1.928	1.928	0.000	0.000	0.000	0.000
34	A	35	ASN	0	-0.059	-0.027	10.726	0.640	0.640	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.070	-0.007	10.345	-0.263	-0.263	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.834	-0.901	9.116	26.868	26.868	0.000	0.000	0.000	0.000
37	A	38	TYR	0	-0.060	-0.055	5.173	0.128	0.128	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.090	-0.049	4.474	5.651	5.733	-0.001	-0.014	-0.067	0.000
39	A	40	THR	0	-0.008	-0.018	6.173	-1.610	-1.610	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.071	-0.029	5.472	-1.824	-1.824	0.000	0.000	0.000	0.000
41	A	42	ILE	0	-0.006	0.004	2.782	6.606	8.097	0.981	-0.820	-1.652	0.008
42	A	43	SER	0	0.040	-0.020	5.285	-4.160	-4.091	-0.001	-0.001	-0.066	0.000
43	A	44	GLU	-1	-0.796	-0.902	7.387	29.790	29.790	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.921	-0.956	8.926	18.932	18.932	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.827	-0.888	8.415	28.569	28.569	0.000	0.000	0.000	0.000
46	A	47	ILE	0	-0.058	-0.032	4.861	-1.774	-1.681	-0.001	-0.002	-0.091	0.000
47	A	48	ALA	0	0.027	0.013	8.941	-2.159	-2.159	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.009	-0.001	12.380	-1.811	-1.811	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.873	0.930	10.025	-22.525	-22.525	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.018	0.005	10.080	-1.307	-1.307	0.000	0.000	0.000	0.000
51	A	52	ASN	0	0.007	0.008	13.292	-1.707	-1.707	0.000	0.000	0.000	0.000
52	A	53	TYR	0	-0.014	-0.004	16.032	-1.295	-1.295	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.844	-0.920	14.703	16.987	16.987	0.000	0.000	0.000	0.000
54	A	55	LEU	0	0.014	-0.011	16.314	-0.909	-0.909	0.000	0.000	0.000	0.000
55	A	56	GLN	0	-0.057	-0.023	18.567	-1.383	-1.383	0.000	0.000	0.000	0.000
56	A	57	SER	0	-0.033	-0.019	19.976	-0.810	-0.810	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.045	-0.021	17.824	-0.564	-0.564	0.000	0.000	0.000	0.000
58	A	59	THR	0	-0.110	-0.069	21.559	-0.494	-0.494	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.941	-0.966	24.040	10.337	10.337	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.725	-0.833	24.653	11.195	11.195	0.000	0.000	0.000	0.000
61	A	62	PRO	0	0.032	0.015	24.305	0.583	0.583	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.755	0.869	24.477	-10.675	-10.675	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.054	-0.012	19.344	0.319	0.319	0.000	0.000	0.000	0.000
64	A	65	VAL	0	-0.029	-0.021	19.154	0.273	0.273	0.000	0.000	0.000	0.000
65	A	66	LEU	0	-0.013	-0.008	12.570	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.992	1.005	16.337	-14.352	-14.352	0.000	0.000	0.000	0.000
67	A	68	SER	0	0.059	0.034	15.381	0.681	0.681	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.812	0.895	14.877	-22.133	-22.133	0.000	0.000	0.000	0.000
69	A	70	THR	0	-0.012	0.007	18.216	-0.925	-0.925	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.917	-0.950	19.809	14.764	14.764	0.000	0.000	0.000	0.000
71	A	72	THR	0	-0.098	-0.069	20.132	-0.328	-0.328	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.032	-0.015	22.837	-0.363	-0.363	0.000	0.000	0.000	0.000
73	A	74	VAL	0	0.031	0.021	26.613	0.117	0.117	0.000	0.000	0.000	0.000
74	A	75	MET	0	-0.011	-0.015	29.334	0.136	0.136	0.000	0.000	0.000	0.000
75	A	76	PRO	0	-0.038	-0.018	31.772	-0.085	-0.085	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.024	0.021	34.380	-0.106	-0.106	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.918	-0.949	37.720	8.375	8.375	0.000	0.000	0.000	0.000
78	A	79	SER	0	-0.048	-0.020	40.762	-0.129	-0.129	0.000	0.000	0.000	0.000
79	A	80	ILE	0	-0.022	-0.022	43.896	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	81	GLN	0	0.036	0.016	42.779	0.036	0.036	0.000	0.000	0.000	0.000
81	A	82	ALA	0	0.028	-0.007	46.817	-0.162	-0.162	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.977	-0.985	45.578	6.985	6.985	0.000	0.000	0.000	0.000
83	A	84	ASN	0	-0.087	-0.052	47.622	0.051	0.051	0.000	0.000	0.000	0.000
84	A	85	ILE	0	-0.047	0.011	50.949	-0.045	-0.045	0.000	0.000	0.000	0.000
85	A	86	PRO	0	-0.022	-0.015	53.494	-0.047	-0.047	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.891	-0.951	57.104	5.576	5.576	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.889	-0.948	59.909	5.010	5.010	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.890	-0.955	61.680	5.026	5.026	0.000	0.000	0.000	0.000
89	A	90	ALA	0	-0.020	0.002	63.095	0.024	0.024	0.000	0.000	0.000	0.000
90	A	91	MET	0	-0.055	-0.045	59.603	0.067	0.067	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.004	0.018	56.950	0.108	0.108	0.000	0.000	0.000	0.000
92	A	93	GLN	0	0.012	0.008	58.616	0.015	0.015	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.028	-0.011	60.196	0.039	0.039	0.000	0.000	0.000	0.000
94	A	95	LEU	0	0.025	0.011	52.744	0.054	0.054	0.000	0.000	0.000	0.000
95	A	96	VAL	0	0.019	0.008	55.543	0.105	0.105	0.000	0.000	0.000	0.000
96	A	97	ASN	0	-0.041	-0.035	56.466	0.064	0.064	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.063	-0.028	55.073	0.015	0.015	0.000	0.000	0.000	0.000
98	A	99	VAL	0	-0.045	0.007	50.641	0.100	0.100	0.000	0.000	0.000	0.000
99	A	100	PHE	0	-0.016	-0.014	51.798	0.111	0.111	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.895	0.966	54.433	-5.830	-5.830	0.000	0.000	0.000	0.000
101	A	102	VAL	0	0.044	0.011	56.109	0.064	0.064	0.000	0.000	0.000	0.000
102	A	103	SER	0	-0.103	-0.055	58.820	-0.054	-0.054	0.000	0.000	0.000	0.000
103	A	104	ILE	0	0.047	0.034	60.964	0.048	0.048	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.046	-0.021	58.320	-0.055	-0.055	0.000	0.000	0.000	0.000
105	A	106	PRO	0	0.016	-0.014	62.989	-0.054	-0.054	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.016	0.007	64.547	0.058	0.058	0.000	0.000	0.000	0.000
107	A	108	ASN	0	-0.070	-0.043	65.917	0.024	0.024	0.000	0.000	0.000	0.000
108	A	109	ILE	0	-0.002	0.010	59.482	0.028	0.028	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.083	0.056	60.277	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	111	TYR	0	-0.041	-0.056	52.613	0.048	0.048	0.000	0.000	0.000	0.000
111	A	112	LEU	0	0.034	0.016	53.266	-0.090	-0.090	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.800	0.861	48.959	-6.431	-6.431	0.000	0.000	0.000	0.000
113	A	114	PHE	0	0.016	0.007	47.830	-0.117	-0.117	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.746	-0.839	46.133	6.773	6.773	0.000	0.000	0.000	0.000
115	A	116	GLN	0	0.041	0.028	44.196	0.182	0.182	0.000	0.000	0.000	0.000
116	A	117	PHE	0	-0.019	-0.005	43.305	-0.202	-0.202	0.000	0.000	0.000	0.000
117	A	118	ALA	0	0.024	0.006	43.969	0.140	0.140	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.687	-0.806	43.919	7.269	7.269	0.000	0.000	0.000	0.000
119	A	120	VAL	0	0.001	-0.011	45.490	-0.193	-0.193	0.000	0.000	0.000	0.000
120	A	121	SER	0	-0.076	-0.065	47.004	-0.200	-0.200	0.000	0.000	0.000	0.000
121	A	122	VAL	0	0.003	-0.006	47.601	-0.174	-0.174	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.015	-0.016	49.209	-0.173	-0.173	0.000	0.000	0.000	0.000
123	A	124	ALA	0	-0.026	-0.005	51.873	-0.150	-0.150	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.938	0.962	53.831	-6.088	-6.088	0.000	0.000	0.000	0.000
125	A	126	LEU	0	0.035	0.022	52.394	-0.124	-0.124	0.000	0.000	0.000	0.000
126	A	127	ALA	0	0.006	0.011	55.981	-0.095	-0.095	0.000	0.000	0.000	0.000
127	A	128	PRO	0	-0.015	-0.027	57.309	-0.058	-0.058	0.000	0.000	0.000	0.000
128	A	129	PHE	0	0.052	0.034	58.967	-0.070	-0.070	0.000	0.000	0.000	0.000
129	A	130	ILE	0	0.033	0.017	54.151	-0.036	-0.036	0.000	0.000	0.000	0.000
130	A	131	VAL	0	-0.056	-0.018	58.477	-0.028	-0.028	0.000	0.000	0.000	0.000
131	A	132	ASN	0	-0.050	-0.031	61.447	-0.104	-0.104	0.000	0.000	0.000	0.000
132	A	133	THR	0	-0.026	-0.015	58.381	-0.044	-0.044	0.000	0.000	0.000	0.000
133	A	134	VAL	0	-0.025	-0.019	56.006	0.003	0.003	0.000	0.000	0.000	0.000
134	A	135	TRP	0	0.011	0.005	54.514	-0.061	-0.061	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.845	-0.874	60.778	4.785	4.785	0.000	0.000	0.000	0.000
136	A	137	PRO	0	0.025	0.009	62.558	-0.060	-0.060	0.000	0.000	0.000	0.000
137	A	138	ILE	0	-0.011	-0.022	58.490	-0.042	-0.042	0.000	0.000	0.000	0.000
138	A	139	THR	0	-0.036	-0.003	62.571	-0.018	-0.018	0.000	0.000	0.000	0.000
139	A	140	ILE	0	-0.062	-0.026	64.880	-0.042	-0.042	0.000	0.000	0.000	0.000
140	A	141	THR	0	-0.008	0.009	61.493	-0.037	-0.037	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.858	-0.920	64.134	4.914	4.914	0.000	0.000	0.000	0.000
142	A	143	ASN	0	-0.004	0.004	59.400	0.096	0.096	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.031	-0.003	55.782	-0.060	-0.060	0.000	0.000	0.000	0.000
144	A	145	ILE	0	0.022	0.007	53.165	0.074	0.074	0.000	0.000	0.000	0.000
145	A	146	ILE	0	0.004	-0.006	50.125	-0.048	-0.048	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.727	-0.842	49.340	6.606	6.606	0.000	0.000	0.000	0.000
147	A	148	LEU	0	0.007	0.001	45.075	0.016	0.016	0.000	0.000	0.000	0.000
148	A	149	ARG	1	0.811	0.882	44.441	-6.371	-6.371	0.000	0.000	0.000	0.000
149	A	150	TYR	0	-0.023	0.007	43.885	0.080	0.080	0.000	0.000	0.000	0.000
150	A	151	ASN	0	-0.025	-0.001	43.945	0.182	0.182	0.000	0.000	0.000	0.000
151	A	152	VAL	0	0.052	0.030	39.153	0.120	0.120	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.010	0.017	39.211	0.205	0.205	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.011	-0.001	39.643	-0.214	-0.214	0.000	0.000	0.000	0.000
154	A	155	SER	0	-0.008	-0.006	39.386	0.201	0.201	0.000	0.000	0.000	0.000
155	A	156	SER	0	0.023	-0.036	39.387	-0.139	-0.139	0.000	0.000	0.000	0.000
156	A	157	THR	0	-0.066	-0.052	41.600	-0.179	-0.179	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.015	0.009	43.987	-0.149	-0.149	0.000	0.000	0.000	0.000
158	A	159	VAL	0	0.032	0.022	42.970	-0.162	-0.162	0.000	0.000	0.000	0.000
159	A	160	PRO	0	0.057	0.027	45.074	-0.140	-0.140	0.000	0.000	0.000	0.000
160	A	161	LEU	0	-0.028	0.000	48.017	-0.153	-0.153	0.000	0.000	0.000	0.000
161	A	162	LEU	0	0.000	0.001	48.596	-0.146	-0.146	0.000	0.000	0.000	0.000
162	A	163	LEU	0	0.049	0.025	46.133	-0.132	-0.132	0.000	0.000	0.000	0.000
163	A	164	SER	0	-0.009	-0.013	50.676	-0.106	-0.106	0.000	0.000	0.000	0.000
164	A	165	TYR	0	-0.096	-0.055	53.718	-0.098	-0.098	0.000	0.000	0.000	0.000
165	A	166	PHE	0	0.002	-0.014	52.389	-0.129	-0.129	0.000	0.000	0.000	0.000
166	A	167	LEU	0	0.000	0.000	51.449	0.006	0.006	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.862	-0.905	56.101	5.361	5.361	0.000	0.000	0.000	0.000
168	A	169	PRO	0	-0.035	-0.039	58.431	0.045	0.045	0.000	0.000	0.000	0.000
169	A	170	GLU	-1	-0.948	-0.969	60.202	5.283	5.283	0.000	0.000	0.000	0.000
170	A	171	THR	0	-0.027	-0.019	55.579	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.816	0.926	52.203	-6.106	-6.106	0.000	0.000	0.000	0.000
172	A	173	ILE	0	0.055	0.031	50.369	0.003	0.003	0.000	0.000	0.000	0.000
173	A	174	HIS	0	-0.027	-0.021	43.974	-0.046	-0.046	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.025	-0.016	45.937	-0.043	-0.043	0.000	0.000	0.000	0.000
175	A	176	PHE	0	0.075	0.014	40.276	0.066	0.066	0.000	0.000	0.000	0.000
176	A	177	THR	0	-0.002	0.011	39.584	-0.206	-0.206	0.000	0.000	0.000	0.000
177	A	178	LEU	0	-0.031	0.013	36.710	0.200	0.200	0.000	0.000	0.000	0.000
178	A	179	HIS	0	0.040	0.021	32.209	-0.278	-0.278	0.000	0.000	0.000	0.000
179	A	180	ASN	0	0.051	0.008	31.870	0.553	0.553	0.000	0.000	0.000	0.000
180	A	181	ARG	1	0.972	1.001	26.628	-11.399	-11.399	0.000	0.000	0.000	0.000
181	A	182	GLN	0	-0.004	-0.010	26.491	-0.354	-0.354	0.000	0.000	0.000	0.000
182	A	183	GLN	0	-0.107	-0.052	30.145	0.049	0.049	0.000	0.000	0.000	0.000
183	A	184	ASN	0	0.005	-0.006	33.243	0.279	0.279	0.000	0.000	0.000	0.000
184	A	185	SER	0	-0.112	-0.075	35.850	-0.141	-0.141	0.000	0.000	0.000	0.000
185	A	186	THR	0	0.011	0.008	37.377	-0.100	-0.100	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.853	-0.873	39.137	7.758	7.758	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.912	-0.942	41.758	7.053	7.053	0.000	0.000	0.000	0.000
188	A	189	VAL	0	-0.035	-0.008	42.574	-0.134	-0.134	0.000	0.000	0.000	0.000
189	A	190	TYR	0	-0.060	-0.063	45.468	-0.133	-0.133	0.000	0.000	0.000	0.000
190	A	191	SER	0	0.024	0.034	48.996	0.038	0.038	0.000	0.000	0.000	0.000
191	A	192	HIS	0	-0.008	-0.028	50.243	-0.126	-0.126	0.000	0.000	0.000	0.000
192	A	193	PRO	0	-0.005	0.000	54.069	-0.024	-0.024	0.000	0.000	0.000	0.000
193	A	194	LYS	1	0.938	0.976	57.292	-5.317	-5.317	0.000	0.000	0.000	0.000
194	A	195	VAL	0	0.061	0.045	55.770	0.097	0.097	0.000	0.000	0.000	0.000
195	A	196	LEU	0	-0.048	-0.020	58.162	-0.140	-0.140	0.000	0.000	0.000	0.000
196	A	197	GLY	0	0.066	0.033	59.670	0.060	0.060	0.000	0.000	0.000	0.000
197	A	198	LYS	1	0.805	0.874	61.783	-4.813	-4.813	0.000	0.000	0.000	0.000
198	A	199	PRO	0	0.026	0.015	59.211	0.054	0.054	0.000	0.000	0.000	0.000
199	A	200	TYR	0	-0.030	-0.029	57.921	-0.064	-0.064	0.000	0.000	0.000	0.000
200	A	201	GLY	0	-0.014	0.002	59.116	-0.076	-0.076	0.000	0.000	0.000	0.000
201	A	202	SER	0	-0.021	-0.043	57.528	0.052	0.052	0.000	0.000	0.000	0.000
202	A	203	LYS	1	0.872	0.928	58.319	-5.098	-5.098	0.000	0.000	0.000	0.000
203	A	204	LYS	1	0.849	0.926	60.502	-5.002	-5.002	0.000	0.000	0.000	0.000
204	A	205	GLY	0	0.091	0.070	57.756	0.102	0.102	0.000	0.000	0.000	0.000
205	A	206	VAL	0	0.004	-0.003	52.687	-0.039	-0.039	0.000	0.000	0.000	0.000
206	A	207	TYR	0	-0.003	-0.007	52.246	0.033	0.033	0.000	0.000	0.000	0.000
207	A	208	VAL	0	0.011	0.019	46.976	-0.044	-0.044	0.000	0.000	0.000	0.000
208	A	209	LEU	0	-0.035	-0.009	48.185	0.046	0.046	0.000	0.000	0.000	0.000
209	A	210	THR	0	-0.022	-0.018	42.567	0.001	0.001	0.000	0.000	0.000	0.000
210	A	211	SER	0	-0.003	-0.046	42.116	-0.035	-0.035	0.000	0.000	0.000	0.000
211	A	212	HIS	0	0.004	0.000	36.936	0.184	0.184	0.000	0.000	0.000	0.000
212	A	213	GLN	0	-0.060	-0.044	37.089	0.121	0.121	0.000	0.000	0.000	0.000
213	A	214	THR	0	-0.026	-0.010	38.982	0.026	0.026	0.000	0.000	0.000	0.000
214	A	215	ALA	0	0.027	-0.010	36.297	0.245	0.245	0.000	0.000	0.000	0.000
215	A	216	THR	0	0.045	0.016	34.863	-0.338	-0.338	0.000	0.000	0.000	0.000
216	A	217	ALA	0	0.016	0.034	37.276	-0.110	-0.110	0.000	0.000	0.000	0.000
217	A	218	ALA	0	-0.021	-0.020	40.615	-0.198	-0.198	0.000	0.000	0.000	0.000
218	A	219	GLU	-1	-0.733	-0.831	35.931	8.862	8.862	0.000	0.000	0.000	0.000
219	A	220	GLU	-1	-0.806	-0.861	37.319	8.370	8.370	0.000	0.000	0.000	0.000
220	A	221	PHE	0	-0.008	-0.010	40.769	-0.155	-0.155	0.000	0.000	0.000	0.000
221	A	222	ALA	0	0.017	-0.009	42.772	-0.166	-0.166	0.000	0.000	0.000	0.000
222	A	223	TYR	0	-0.002	-0.019	39.638	-0.070	-0.070	0.000	0.000	0.000	0.000
223	A	224	LEU	0	0.002	0.012	42.415	-0.123	-0.123	0.000	0.000	0.000	0.000
224	A	225	MET	0	-0.071	-0.034	44.752	-0.218	-0.218	0.000	0.000	0.000	0.000
225	A	226	GLN	0	-0.034	-0.038	43.033	-0.025	-0.025	0.000	0.000	0.000	0.000
226	A	227	SER	0	0.056	0.026	43.492	-0.086	-0.086	0.000	0.000	0.000	0.000
227	A	228	LEU	0	-0.073	-0.023	45.519	-0.108	-0.108	0.000	0.000	0.000	0.000
228	A	229	SER	0	-0.050	-0.020	48.678	-0.173	-0.173	0.000	0.000	0.000	0.000
229	A	230	ARG	1	0.758	0.895	50.368	-5.990	-5.990	0.000	0.000	0.000	0.000
230	A	231	ALA	0	-0.042	-0.043	50.079	-0.145	-0.145	0.000	0.000	0.000	0.000
231	A	232	THR	0	-0.012	0.010	49.847	0.060	0.060	0.000	0.000	0.000	0.000
232	A	233	ILE	0	-0.018	-0.004	44.142	-0.065	-0.065	0.000	0.000	0.000	0.000
233	A	234	ILE	0	-0.053	-0.038	47.347	-0.013	-0.013	0.000	0.000	0.000	0.000
234	A	235	GLY	0	0.018	0.017	45.520	-0.015	-0.015	0.000	0.000	0.000	0.000
235	A	236	GLU	-1	-0.757	-0.860	40.462	7.765	7.765	0.000	0.000	0.000	0.000
236	A	237	ILE	0	-0.005	0.000	35.948	-0.054	-0.054	0.000	0.000	0.000	0.000
237	A	238	THR	0	-0.125	-0.083	37.401	0.007	0.007	0.000	0.000	0.000	0.000
238	A	239	SER	0	-0.040	-0.009	34.518	0.290	0.290	0.000	0.000	0.000	0.000
239	A	240	GLY	0	0.028	0.022	32.236	0.273	0.273	0.000	0.000	0.000	0.000
240	A	241	ASN	0	-0.111	-0.053	30.733	0.742	0.742	0.000	0.000	0.000	0.000
241	A	242	LEU	0	0.044	0.018	31.793	-0.348	-0.348	0.000	0.000	0.000	0.000
242	A	243	MET	0	-0.027	-0.026	31.479	0.263	0.263	0.000	0.000	0.000	0.000
243	A	244	HIS	0	-0.056	-0.020	30.967	0.251	0.251	0.000	0.000	0.000	0.000
244	A	245	SER	0	0.022	0.001	25.693	0.081	0.081	0.000	0.000	0.000	0.000
245	A	246	LYS	1	0.855	0.939	25.507	-11.280	-11.280	0.000	0.000	0.000	0.000
246	A	247	VAL	0	0.029	0.013	20.783	0.425	0.425	0.000	0.000	0.000	0.000
247	A	248	PHE	0	-0.029	-0.014	19.073	-0.409	-0.409	0.000	0.000	0.000	0.000
248	A	249	PRO	0	-0.005	0.005	17.060	0.880	0.880	0.000	0.000	0.000	0.000
249	A	250	PHE	0	0.070	0.027	11.802	-0.222	-0.222	0.000	0.000	0.000	0.000
250	A	251	GLY	0	0.003	0.006	13.236	0.566	0.566	0.000	0.000	0.000	0.000
251	A	252	ASP	-1	-0.886	-0.948	10.104	27.630	27.630	0.000	0.000	0.000	0.000
252	A	253	THR	0	-0.030	-0.008	8.767	2.548	2.548	0.000	0.000	0.000	0.000
253	A	254	GLN	0	-0.016	-0.015	11.337	-3.085	-3.085	0.000	0.000	0.000	0.000
254	A	255	LEU	0	-0.024	0.009	9.705	-1.538	-1.538	0.000	0.000	0.000	0.000
255	A	256	SER	0	-0.029	-0.025	13.527	-0.791	-0.791	0.000	0.000	0.000	0.000
256	A	257	VAL	0	0.028	0.007	16.026	0.359	0.359	0.000	0.000	0.000	0.000
257	A	258	THR	0	-0.032	0.003	17.708	-0.928	-0.928	0.000	0.000	0.000	0.000
258	A	259	VAL	0	0.033	-0.002	20.534	0.208	0.208	0.000	0.000	0.000	0.000
259	A	260	PRO	0	0.024	0.029	23.012	-0.361	-0.361	0.000	0.000	0.000	0.000
260	A	261	ILE	0	0.018	0.007	26.402	0.137	0.137	0.000	0.000	0.000	0.000
261	A	262	ILE	0	-0.016	-0.011	28.297	-0.330	-0.330	0.000	0.000	0.000	0.000
262	A	263	ASN	0	-0.014	0.002	30.365	0.311	0.311	0.000	0.000	0.000	0.000
263	A	264	PHE	0	0.052	0.016	33.224	-0.219	-0.219	0.000	0.000	0.000	0.000
264	A	265	ILE	0	-0.022	0.002	36.359	0.056	0.056	0.000	0.000	0.000	0.000
265	A	266	ASP	-1	-0.733	-0.864	38.845	7.482	7.482	0.000	0.000	0.000	0.000
266	A	267	SER	0	0.049	0.013	41.910	0.024	0.024	0.000	0.000	0.000	0.000
267	A	268	ASN	0	-0.166	-0.083	43.791	-0.314	-0.314	0.000	0.000	0.000	0.000
268	A	269	GLY	0	-0.053	-0.033	41.536	-0.009	-0.009	0.000	0.000	0.000	0.000
269	A	270	ASP	-1	-0.892	-0.930	38.861	8.045	8.045	0.000	0.000	0.000	0.000
270	A	271	TYR	0	-0.048	-0.033	33.152	-0.015	-0.015	0.000	0.000	0.000	0.000
271	A	272	TRP	0	0.057	0.018	35.319	0.127	0.127	0.000	0.000	0.000	0.000
272	A	273	LEU	0	-0.034	-0.034	29.872	0.178	0.178	0.000	0.000	0.000	0.000
273	A	274	GLY	0	-0.035	-0.015	30.741	0.327	0.327	0.000	0.000	0.000	0.000
274	A	275	GLY	0	-0.003	-0.004	30.893	0.019	0.019	0.000	0.000	0.000	0.000
275	A	276	GLY	0	0.024	0.015	31.639	0.002	0.002	0.000	0.000	0.000	0.000
276	A	277	VAL	0	-0.042	-0.019	35.335	-0.029	-0.029	0.000	0.000	0.000	0.000
277	A	278	VAL	0	0.024	0.001	37.635	0.031	0.031	0.000	0.000	0.000	0.000
278	A	279	PRO	0	-0.044	-0.016	40.126	-0.133	-0.133	0.000	0.000	0.000	0.000
279	A	280	ASP	-1	-0.777	-0.862	43.787	6.913	6.913	0.000	0.000	0.000	0.000
280	A	281	ALA	0	-0.074	-0.047	46.582	-0.059	-0.059	0.000	0.000	0.000	0.000
281	A	282	ILE	0	-0.006	-0.005	41.237	0.014	0.014	0.000	0.000	0.000	0.000
282	A	283	VAL	0	-0.074	-0.029	45.154	-0.134	-0.134	0.000	0.000	0.000	0.000
283	A	284	LEU	0	0.034	0.015	43.662	0.176	0.176	0.000	0.000	0.000	0.000
284	A	285	ALA	0	0.012	-0.009	44.102	-0.181	-0.181	0.000	0.000	0.000	0.000
285	A	286	ASP	-1	-0.963	-0.971	45.964	6.643	6.643	0.000	0.000	0.000	0.000
286	A	287	GLU	-1	-0.911	-0.962	48.379	6.476	6.476	0.000	0.000	0.000	0.000
287	A	288	ALA	0	0.003	0.006	48.123	-0.114	-0.114	0.000	0.000	0.000	0.000
288	A	289	LEU	0	-0.016	-0.017	50.226	-0.101	-0.101	0.000	0.000	0.000	0.000
289	A	290	ASP	-1	-0.833	-0.916	53.471	5.636	5.636	0.000	0.000	0.000	0.000
290	A	291	LYS	1	0.896	0.950	51.137	-6.142	-6.142	0.000	0.000	0.000	0.000
291	A	292	ALA	0	0.035	0.007	53.129	-0.075	-0.075	0.000	0.000	0.000	0.000
292	A	293	LYS	1	0.826	0.908	54.671	-5.690	-5.690	0.000	0.000	0.000	0.000
293	A	294	GLU	-1	-0.833	-0.904	55.488	5.735	5.735	0.000	0.000	0.000	0.000
294	A	295	ILE	0	-0.038	-0.028	53.823	-0.094	-0.094	0.000	0.000	0.000	0.000
295	A	296	ILE	0	-0.020	-0.006	57.296	-0.080	-0.080	0.000	0.000	0.000	0.000
296	A	297	ALA	0	-0.074	-0.032	59.814	-0.091	-0.091	0.000	0.000	0.000	0.000
297	A	298	PHE	0	-0.064	-0.037	60.315	-0.123	-0.123	0.000	0.000	0.000	0.000
298	A	299	HIS	0	0.031	0.042	59.419	0.071	0.071	0.000	0.000	0.000	0.000
299	A	300	PRO	0	-0.004	-0.004	60.926	-0.111	-0.111	0.000	0.000	0.000	0.000
300	A	301	PRO	0	-0.034	-0.017	63.999	0.012	0.012	0.000	0.000	0.000	0.000
301	A	302	LEU	0	-0.051	-0.025	62.938	-0.039	-0.039	0.000	0.000	0.000	0.000
302	A	303	ALA	0	0.014	0.011	66.666	-0.073	-0.073	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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