FMO DATABASE

FMODB ID: 4J1VN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4093404.678577
FMO2-HF: Nuclear repulsion	3978088.054718
FMO2-HF: Total energy	-115316.623859
FMO2-MP2: Total energy	-115658.464688

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.
70.073	53.149	53	-20.075	-15.999	0.166

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 : -0.718 / q_NPA : -0.829

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	-0.040	1.537	-49.291	-68.133	44.236	-16.534	-8.860	0.122
4	A	5	VAL	0	0.047	0.020	1.947	-29.628	-29.408	8.306	-2.943	-5.583	0.044
5	A	6	THR	0	-0.065	-0.043	3.694	-13.382	-12.825	0.007	-0.237	-0.326	0.001
6	A	7	HIS	0	-0.054	-0.036	5.912	-6.413	-6.413	0.000	0.000	0.000	0.000
7	A	8	VAL	0	0.010	0.003	6.840	-5.062	-5.062	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.006	0.011	7.589	-4.036	-4.036	0.000	0.000	0.000	0.000
9	A	10	HIS	0	0.014	0.009	9.735	-2.668	-2.668	0.000	0.000	0.000	0.000
10	A	11	GLN	0	0.011	0.008	10.496	-4.275	-4.275	0.000	0.000	0.000	0.000
11	A	12	LEU	0	0.013	0.014	12.531	-1.952	-1.952	0.000	0.000	0.000	0.000
12	A	13	CYS	0	-0.053	-0.028	12.771	-1.826	-1.826	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.887	-0.934	15.610	14.869	14.869	0.000	0.000	0.000	0.000
14	A	15	ILE	0	0.001	-0.004	17.183	-1.196	-1.196	0.000	0.000	0.000	0.000
15	A	16	LEU	0	0.016	0.004	16.658	-1.105	-1.105	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.015	0.004	19.812	-0.912	-0.912	0.000	0.000	0.000	0.000
17	A	18	ASN	0	-0.092	-0.055	21.349	-1.444	-1.444	0.000	0.000	0.000	0.000
18	A	19	ASN	0	-0.069	-0.030	21.615	-1.128	-1.128	0.000	0.000	0.000	0.000
19	A	20	TYR	0	-0.020	-0.039	22.357	-0.306	-0.306	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.000	-0.011	24.365	-0.229	-0.229	0.000	0.000	0.000	0.000
21	A	22	PHE	0	-0.032	0.007	26.339	-0.397	-0.397	0.000	0.000	0.000	0.000
22	A	23	SER	0	0.043	0.005	26.057	0.336	0.336	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.883	-0.949	26.436	10.599	10.599	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.875	0.938	23.933	-11.569	-11.569	0.000	0.000	0.000	0.000
25	A	26	ILE	0	-0.004	0.018	21.243	0.527	0.527	0.000	0.000	0.000	0.000
26	A	27	PRO	0	0.000	-0.009	21.027	0.605	0.605	0.000	0.000	0.000	0.000
27	A	28	THR	0	0.014	0.002	21.033	0.337	0.337	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.019	0.016	18.153	0.534	0.534	0.000	0.000	0.000	0.000
29	A	30	LEU	0	0.001	-0.011	16.261	1.007	1.007	0.000	0.000	0.000	0.000
30	A	31	GLN	0	-0.076	-0.020	16.628	0.203	0.203	0.000	0.000	0.000	0.000
31	A	32	HIS	0	0.015	0.005	16.159	0.850	0.850	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.038	0.023	12.640	0.862	0.862	0.000	0.000	0.000	0.000
33	A	34	PRO	0	-0.015	-0.011	10.583	1.946	1.946	0.000	0.000	0.000	0.000
34	A	35	ASN	0	-0.062	-0.023	10.686	0.518	0.518	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.044	-0.001	10.210	-0.691	-0.691	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.810	-0.869	8.824	27.783	27.783	0.000	0.000	0.000	0.000
37	A	38	TYR	0	-0.026	-0.049	4.545	0.365	0.441	-0.001	-0.003	-0.072	0.000
38	A	39	SER	0	-0.111	-0.076	4.607	4.651	4.729	-0.001	-0.007	-0.070	0.000
39	A	40	THR	0	-0.046	-0.035	6.395	0.145	0.145	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.055	-0.016	5.074	-1.864	-1.864	0.000	0.000	0.000	0.000
41	A	42	ILE	0	-0.015	-0.011	2.501	6.521	7.412	0.454	-0.349	-0.996	-0.001
42	A	43	SER	0	-0.011	-0.026	5.519	-1.293	-1.293	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.788	-0.914	7.613	31.511	31.511	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.916	-0.952	8.743	18.745	18.745	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.823	-0.891	8.484	28.971	28.971	0.000	0.000	0.000	0.000
46	A	47	ILE	0	-0.035	-0.019	4.975	-1.662	-1.566	-0.001	-0.002	-0.092	0.000
47	A	48	ALA	0	0.021	0.009	8.641	-2.163	-2.163	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.005	0.002	12.004	-1.814	-1.814	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.802	0.887	9.669	-22.400	-22.400	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.002	-0.004	9.366	-1.478	-1.478	0.000	0.000	0.000	0.000
51	A	52	ASN	0	0.015	0.004	12.779	-1.760	-1.760	0.000	0.000	0.000	0.000
52	A	53	TYR	0	-0.008	0.010	15.605	-1.323	-1.323	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.755	-0.868	14.474	17.524	17.524	0.000	0.000	0.000	0.000
54	A	55	LEU	0	0.008	-0.001	15.861	-0.881	-0.881	0.000	0.000	0.000	0.000
55	A	56	GLN	0	-0.044	-0.011	18.182	-1.400	-1.400	0.000	0.000	0.000	0.000
56	A	57	SER	0	-0.027	-0.026	19.544	-0.900	-0.900	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.074	-0.027	17.893	-0.471	-0.471	0.000	0.000	0.000	0.000
58	A	59	THR	0	-0.100	-0.077	21.561	-0.339	-0.339	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.944	-0.969	24.007	10.289	10.289	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.704	-0.811	24.572	11.272	11.272	0.000	0.000	0.000	0.000
61	A	62	PRO	0	0.028	0.011	24.334	0.576	0.576	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.752	0.860	24.377	-10.758	-10.758	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.062	-0.023	19.220	0.296	0.296	0.000	0.000	0.000	0.000
64	A	65	VAL	0	-0.011	-0.008	18.886	0.244	0.244	0.000	0.000	0.000	0.000
65	A	66	LEU	0	-0.004	-0.004	12.131	0.015	0.015	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.891	0.963	15.822	-14.829	-14.829	0.000	0.000	0.000	0.000
67	A	68	SER	0	0.061	0.042	15.049	1.022	1.022	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.808	0.878	14.341	-23.098	-23.098	0.000	0.000	0.000	0.000
69	A	70	THR	0	-0.017	-0.001	17.850	-1.016	-1.016	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.854	-0.927	19.004	15.389	15.389	0.000	0.000	0.000	0.000
71	A	72	THR	0	-0.094	-0.059	19.781	-0.483	-0.483	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.001	0.001	22.616	-0.374	-0.374	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.005	-0.004	26.394	0.065	0.065	0.000	0.000	0.000	0.000
74	A	75	MET	0	-0.007	-0.007	28.937	0.083	0.083	0.000	0.000	0.000	0.000
75	A	76	PRO	0	-0.018	-0.010	31.453	-0.037	-0.037	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.037	0.025	34.028	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.934	-0.962	37.381	8.317	8.317	0.000	0.000	0.000	0.000
78	A	79	SER	0	-0.060	-0.032	40.468	-0.166	-0.166	0.000	0.000	0.000	0.000
79	A	80	ILE	0	-0.028	-0.024	43.267	0.006	0.006	0.000	0.000	0.000	0.000
80	A	81	GLN	0	0.030	0.010	42.094	0.055	0.055	0.000	0.000	0.000	0.000
81	A	82	ALA	0	-0.007	-0.024	46.150	-0.159	-0.159	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.928	-0.954	45.002	7.041	7.041	0.000	0.000	0.000	0.000
83	A	84	ASN	0	-0.092	-0.056	47.001	0.029	0.029	0.000	0.000	0.000	0.000
84	A	85	ILE	0	-0.029	0.005	50.447	-0.048	-0.048	0.000	0.000	0.000	0.000
85	A	86	PRO	0	-0.029	-0.018	53.084	-0.054	-0.054	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.892	-0.955	56.750	5.637	5.637	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.877	-0.934	59.222	5.059	5.059	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.901	-0.958	61.007	5.054	5.054	0.000	0.000	0.000	0.000
89	A	90	ALA	0	-0.040	-0.007	62.628	0.021	0.021	0.000	0.000	0.000	0.000
90	A	91	MET	0	-0.040	-0.040	58.899	0.073	0.073	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.005	0.016	56.526	0.109	0.109	0.000	0.000	0.000	0.000
92	A	93	GLN	0	0.008	0.006	58.105	0.021	0.021	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.045	-0.023	59.750	0.031	0.031	0.000	0.000	0.000	0.000
94	A	95	LEU	0	0.034	0.028	52.101	0.063	0.063	0.000	0.000	0.000	0.000
95	A	96	VAL	0	0.022	0.007	54.871	0.109	0.109	0.000	0.000	0.000	0.000
96	A	97	ASN	0	-0.014	-0.013	55.892	0.068	0.068	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.084	-0.044	54.696	0.003	0.003	0.000	0.000	0.000	0.000
98	A	99	VAL	0	-0.031	0.000	49.851	0.105	0.105	0.000	0.000	0.000	0.000
99	A	100	PHE	0	-0.011	-0.016	51.277	0.116	0.116	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.877	0.961	53.796	-5.882	-5.882	0.000	0.000	0.000	0.000
101	A	102	VAL	0	0.056	0.024	55.440	0.062	0.062	0.000	0.000	0.000	0.000
102	A	103	SER	0	-0.101	-0.060	58.180	-0.041	-0.041	0.000	0.000	0.000	0.000
103	A	104	ILE	0	0.021	0.022	60.500	0.044	0.044	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.012	0.000	58.397	-0.039	-0.039	0.000	0.000	0.000	0.000
105	A	106	PRO	0	-0.009	-0.031	63.113	-0.059	-0.059	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.031	0.019	64.412	0.058	0.058	0.000	0.000	0.000	0.000
107	A	108	ASN	0	-0.072	-0.041	65.880	0.022	0.022	0.000	0.000	0.000	0.000
108	A	109	ILE	0	0.026	0.024	59.424	0.023	0.023	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.042	0.022	59.816	-0.030	-0.030	0.000	0.000	0.000	0.000
110	A	111	TYR	0	-0.053	-0.063	52.202	0.043	0.043	0.000	0.000	0.000	0.000
111	A	112	LEU	0	0.025	0.007	52.662	-0.091	-0.091	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.793	0.869	48.490	-6.503	-6.503	0.000	0.000	0.000	0.000
113	A	114	PHE	0	0.032	0.012	47.278	-0.129	-0.129	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.749	-0.835	45.939	6.832	6.832	0.000	0.000	0.000	0.000
115	A	116	GLN	0	0.033	0.021	43.563	0.175	0.175	0.000	0.000	0.000	0.000
116	A	117	PHE	0	-0.012	-0.009	42.641	-0.197	-0.197	0.000	0.000	0.000	0.000
117	A	118	ALA	0	0.052	0.034	43.342	0.161	0.161	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.699	-0.794	43.461	7.334	7.334	0.000	0.000	0.000	0.000
119	A	120	VAL	0	0.006	-0.002	45.220	-0.207	-0.207	0.000	0.000	0.000	0.000
120	A	121	SER	0	-0.071	-0.062	46.475	-0.199	-0.199	0.000	0.000	0.000	0.000
121	A	122	VAL	0	-0.010	-0.004	47.419	-0.161	-0.161	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.003	-0.008	48.698	-0.183	-0.183	0.000	0.000	0.000	0.000
123	A	124	ALA	0	-0.025	-0.014	51.378	-0.153	-0.153	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.926	0.968	53.358	-6.134	-6.134	0.000	0.000	0.000	0.000
125	A	126	LEU	0	0.039	0.015	51.755	-0.124	-0.124	0.000	0.000	0.000	0.000
126	A	127	ALA	0	0.009	0.007	55.318	-0.104	-0.104	0.000	0.000	0.000	0.000
127	A	128	PRO	0	-0.009	-0.018	56.730	-0.067	-0.067	0.000	0.000	0.000	0.000
128	A	129	PHE	0	0.035	0.021	58.484	-0.073	-0.073	0.000	0.000	0.000	0.000
129	A	130	ILE	0	0.036	0.017	53.657	-0.027	-0.027	0.000	0.000	0.000	0.000
130	A	131	VAL	0	-0.033	-0.011	58.038	-0.025	-0.025	0.000	0.000	0.000	0.000
131	A	132	ASN	0	-0.051	-0.029	61.195	-0.096	-0.096	0.000	0.000	0.000	0.000
132	A	133	THR	0	-0.031	-0.019	57.788	-0.053	-0.053	0.000	0.000	0.000	0.000
133	A	134	VAL	0	-0.018	-0.010	55.770	0.018	0.018	0.000	0.000	0.000	0.000
134	A	135	TRP	0	0.013	0.010	54.201	-0.075	-0.075	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.842	-0.880	60.575	4.804	4.804	0.000	0.000	0.000	0.000
136	A	137	PRO	0	-0.006	-0.004	62.009	-0.048	-0.048	0.000	0.000	0.000	0.000
137	A	138	ILE	0	0.036	0.015	58.012	-0.039	-0.039	0.000	0.000	0.000	0.000
138	A	139	THR	0	-0.029	-0.004	61.929	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	140	ILE	0	-0.055	-0.025	64.268	-0.041	-0.041	0.000	0.000	0.000	0.000
140	A	141	THR	0	-0.013	0.009	61.999	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.833	-0.910	63.655	4.959	4.959	0.000	0.000	0.000	0.000
142	A	143	ASN	0	-0.016	-0.003	59.212	0.098	0.098	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.008	0.010	55.415	-0.059	-0.059	0.000	0.000	0.000	0.000
144	A	145	ILE	0	0.021	0.006	52.757	0.086	0.086	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.004	-0.008	49.560	-0.054	-0.054	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.733	-0.835	49.012	6.663	6.663	0.000	0.000	0.000	0.000
147	A	148	LEU	0	0.027	0.011	44.667	0.007	0.007	0.000	0.000	0.000	0.000
148	A	149	ARG	1	0.776	0.873	44.083	-6.396	-6.396	0.000	0.000	0.000	0.000
149	A	150	TYR	0	-0.015	0.005	43.761	0.059	0.059	0.000	0.000	0.000	0.000
150	A	151	ASN	0	-0.018	0.000	43.570	0.164	0.164	0.000	0.000	0.000	0.000
151	A	152	VAL	0	0.058	0.023	38.866	0.110	0.110	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.003	0.014	38.807	0.212	0.212	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.015	-0.003	39.361	-0.164	-0.164	0.000	0.000	0.000	0.000
154	A	155	SER	0	-0.041	-0.030	39.125	0.221	0.221	0.000	0.000	0.000	0.000
155	A	156	SER	0	0.034	-0.042	38.674	-0.172	-0.172	0.000	0.000	0.000	0.000
156	A	157	THR	0	-0.057	-0.036	41.019	-0.194	-0.194	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.012	0.006	43.556	-0.166	-0.166	0.000	0.000	0.000	0.000
158	A	159	VAL	0	0.012	0.022	42.314	-0.188	-0.188	0.000	0.000	0.000	0.000
159	A	160	PRO	0	0.049	0.018	44.384	-0.147	-0.147	0.000	0.000	0.000	0.000
160	A	161	LEU	0	-0.038	-0.001	47.378	-0.169	-0.169	0.000	0.000	0.000	0.000
161	A	162	LEU	0	-0.002	-0.001	47.986	-0.158	-0.158	0.000	0.000	0.000	0.000
162	A	163	LEU	0	0.045	0.015	45.584	-0.136	-0.136	0.000	0.000	0.000	0.000
163	A	164	SER	0	-0.001	-0.013	50.130	-0.119	-0.119	0.000	0.000	0.000	0.000
164	A	165	TYR	0	-0.097	-0.055	53.142	-0.110	-0.110	0.000	0.000	0.000	0.000
165	A	166	PHE	0	-0.015	-0.021	51.912	-0.133	-0.133	0.000	0.000	0.000	0.000
166	A	167	LEU	0	0.035	0.018	51.189	0.027	0.027	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.864	-0.913	55.706	5.440	5.440	0.000	0.000	0.000	0.000
168	A	169	PRO	0	-0.050	-0.036	57.989	0.053	0.053	0.000	0.000	0.000	0.000
169	A	170	GLU	-1	-0.921	-0.964	59.292	5.391	5.391	0.000	0.000	0.000	0.000
170	A	171	THR	0	-0.049	-0.024	55.443	-0.021	-0.021	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.840	0.927	51.787	-6.152	-6.152	0.000	0.000	0.000	0.000
172	A	173	ILE	0	0.074	0.044	50.311	0.060	0.060	0.000	0.000	0.000	0.000
173	A	174	HIS	0	0.013	0.003	43.694	-0.066	-0.066	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.043	-0.021	45.587	-0.049	-0.049	0.000	0.000	0.000	0.000
175	A	176	PHE	0	0.059	0.004	39.977	0.083	0.083	0.000	0.000	0.000	0.000
176	A	177	THR	0	0.005	0.014	39.429	-0.209	-0.209	0.000	0.000	0.000	0.000
177	A	178	LEU	0	-0.037	-0.004	36.220	0.207	0.207	0.000	0.000	0.000	0.000
178	A	179	HIS	0	0.021	0.006	31.605	-0.299	-0.299	0.000	0.000	0.000	0.000
179	A	180	ASN	0	0.024	0.005	30.830	0.627	0.627	0.000	0.000	0.000	0.000
180	A	181	ARG	1	0.947	0.985	26.053	-11.779	-11.779	0.000	0.000	0.000	0.000
181	A	182	GLN	0	-0.007	-0.020	25.720	-0.312	-0.312	0.000	0.000	0.000	0.000
182	A	183	GLN	0	-0.078	-0.037	29.565	-0.013	-0.013	0.000	0.000	0.000	0.000
183	A	184	ASN	0	-0.013	-0.012	32.725	0.329	0.329	0.000	0.000	0.000	0.000
184	A	185	SER	0	-0.083	-0.064	35.175	-0.157	-0.157	0.000	0.000	0.000	0.000
185	A	186	THR	0	0.017	0.006	36.938	-0.151	-0.151	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.853	-0.879	38.915	7.941	7.941	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.892	-0.922	41.038	7.079	7.079	0.000	0.000	0.000	0.000
188	A	189	VAL	0	-0.051	-0.016	42.181	-0.124	-0.124	0.000	0.000	0.000	0.000
189	A	190	TYR	0	-0.053	-0.056	45.039	-0.101	-0.101	0.000	0.000	0.000	0.000
190	A	191	SER	0	0.008	0.013	48.618	0.027	0.027	0.000	0.000	0.000	0.000
191	A	192	HIS	0	-0.017	-0.018	50.192	-0.111	-0.111	0.000	0.000	0.000	0.000
192	A	193	PRO	0	-0.007	0.010	53.842	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	194	LYS	1	0.905	0.948	56.842	-5.361	-5.361	0.000	0.000	0.000	0.000
194	A	195	VAL	0	0.046	0.036	55.318	0.110	0.110	0.000	0.000	0.000	0.000
195	A	196	LEU	0	-0.026	-0.014	57.676	-0.132	-0.132	0.000	0.000	0.000	0.000
196	A	197	GLY	0	0.066	0.032	59.116	0.058	0.058	0.000	0.000	0.000	0.000
197	A	198	LYS	1	0.794	0.872	61.548	-4.857	-4.857	0.000	0.000	0.000	0.000
198	A	199	PRO	0	0.022	0.017	58.528	0.057	0.057	0.000	0.000	0.000	0.000
199	A	200	TYR	0	-0.023	-0.023	57.599	-0.072	-0.072	0.000	0.000	0.000	0.000
200	A	201	GLY	0	-0.017	0.005	58.317	-0.072	-0.072	0.000	0.000	0.000	0.000
201	A	202	SER	0	-0.018	-0.043	56.930	0.051	0.051	0.000	0.000	0.000	0.000
202	A	203	LYS	1	0.876	0.937	57.999	-5.172	-5.172	0.000	0.000	0.000	0.000
203	A	204	LYS	1	0.852	0.931	60.370	-5.051	-5.051	0.000	0.000	0.000	0.000
204	A	205	GLY	0	0.064	0.050	57.814	0.104	0.104	0.000	0.000	0.000	0.000
205	A	206	VAL	0	-0.007	-0.020	52.326	-0.025	-0.025	0.000	0.000	0.000	0.000
206	A	207	TYR	0	-0.002	-0.001	52.005	0.026	0.026	0.000	0.000	0.000	0.000
207	A	208	VAL	0	0.015	0.014	46.406	-0.045	-0.045	0.000	0.000	0.000	0.000
208	A	209	LEU	0	-0.049	-0.012	47.889	0.010	0.010	0.000	0.000	0.000	0.000
209	A	210	THR	0	-0.010	-0.028	42.239	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	211	SER	0	0.003	-0.032	41.808	-0.041	-0.041	0.000	0.000	0.000	0.000
211	A	212	HIS	0	-0.006	-0.012	36.494	0.160	0.160	0.000	0.000	0.000	0.000
212	A	213	GLN	0	-0.074	-0.048	36.635	0.150	0.150	0.000	0.000	0.000	0.000
213	A	214	THR	0	-0.035	-0.022	38.836	-0.026	-0.026	0.000	0.000	0.000	0.000
214	A	215	ALA	0	0.036	0.003	36.005	0.216	0.216	0.000	0.000	0.000	0.000
215	A	216	THR	0	0.040	0.015	34.523	-0.336	-0.336	0.000	0.000	0.000	0.000
216	A	217	ALA	0	0.008	0.015	36.874	-0.093	-0.093	0.000	0.000	0.000	0.000
217	A	218	ALA	0	-0.004	-0.002	40.262	-0.209	-0.209	0.000	0.000	0.000	0.000
218	A	219	GLU	-1	-0.725	-0.808	35.650	8.918	8.918	0.000	0.000	0.000	0.000
219	A	220	GLU	-1	-0.794	-0.867	37.168	8.460	8.460	0.000	0.000	0.000	0.000
220	A	221	PHE	0	-0.022	-0.017	40.286	-0.160	-0.160	0.000	0.000	0.000	0.000
221	A	222	ALA	0	0.003	-0.003	42.497	-0.154	-0.154	0.000	0.000	0.000	0.000
222	A	223	TYR	0	-0.012	-0.017	39.271	-0.083	-0.083	0.000	0.000	0.000	0.000
223	A	224	LEU	0	0.010	0.010	42.102	-0.105	-0.105	0.000	0.000	0.000	0.000
224	A	225	MET	0	-0.062	-0.027	44.386	-0.219	-0.219	0.000	0.000	0.000	0.000
225	A	226	GLN	0	-0.043	-0.042	43.009	-0.031	-0.031	0.000	0.000	0.000	0.000
226	A	227	SER	0	0.007	0.004	43.375	-0.104	-0.104	0.000	0.000	0.000	0.000
227	A	228	LEU	0	-0.038	-0.018	45.389	-0.114	-0.114	0.000	0.000	0.000	0.000
228	A	229	SER	0	-0.045	-0.020	48.508	-0.175	-0.175	0.000	0.000	0.000	0.000
229	A	230	ARG	1	0.721	0.872	50.421	-5.984	-5.984	0.000	0.000	0.000	0.000
230	A	231	ALA	0	-0.019	-0.026	49.821	-0.152	-0.152	0.000	0.000	0.000	0.000
231	A	232	THR	0	-0.033	0.002	49.763	0.037	0.037	0.000	0.000	0.000	0.000
232	A	233	ILE	0	-0.014	-0.008	43.884	-0.055	-0.055	0.000	0.000	0.000	0.000
233	A	234	ILE	0	-0.034	-0.019	47.188	-0.011	-0.011	0.000	0.000	0.000	0.000
234	A	235	GLY	0	0.022	0.012	45.507	-0.012	-0.012	0.000	0.000	0.000	0.000
235	A	236	GLU	-1	-0.774	-0.868	40.340	7.850	7.850	0.000	0.000	0.000	0.000
236	A	237	ILE	0	-0.005	-0.001	35.720	-0.077	-0.077	0.000	0.000	0.000	0.000
237	A	238	THR	0	-0.101	-0.060	37.208	0.004	0.004	0.000	0.000	0.000	0.000
238	A	239	SER	0	-0.026	-0.026	34.357	0.293	0.293	0.000	0.000	0.000	0.000
239	A	240	GLY	0	0.008	0.008	31.891	0.319	0.319	0.000	0.000	0.000	0.000
240	A	241	ASN	0	-0.096	-0.044	30.137	0.652	0.652	0.000	0.000	0.000	0.000
241	A	242	LEU	0	0.027	0.018	31.456	-0.354	-0.354	0.000	0.000	0.000	0.000
242	A	243	MET	0	-0.021	-0.016	31.166	0.279	0.279	0.000	0.000	0.000	0.000
243	A	244	HIS	0	-0.053	-0.030	30.649	0.266	0.266	0.000	0.000	0.000	0.000
244	A	245	SER	0	0.017	0.000	25.675	0.128	0.128	0.000	0.000	0.000	0.000
245	A	246	LYS	1	0.860	0.944	24.990	-11.475	-11.475	0.000	0.000	0.000	0.000
246	A	247	VAL	0	0.017	0.008	20.214	0.360	0.360	0.000	0.000	0.000	0.000
247	A	248	PHE	0	-0.008	-0.001	18.599	-0.430	-0.430	0.000	0.000	0.000	0.000
248	A	249	PRO	0	-0.018	-0.012	16.641	0.911	0.911	0.000	0.000	0.000	0.000
249	A	250	PHE	0	0.050	0.019	11.419	-0.129	-0.129	0.000	0.000	0.000	0.000
250	A	251	GLY	0	0.004	-0.005	13.233	-0.697	-0.697	0.000	0.000	0.000	0.000
251	A	252	ASP	-1	-0.917	-0.956	9.673	29.056	29.056	0.000	0.000	0.000	0.000
252	A	253	THR	0	-0.009	0.009	7.821	2.787	2.787	0.000	0.000	0.000	0.000
253	A	254	GLN	0	-0.035	-0.025	10.564	-3.473	-3.473	0.000	0.000	0.000	0.000
254	A	255	LEU	0	-0.004	0.014	9.045	-1.767	-1.767	0.000	0.000	0.000	0.000
255	A	256	SER	0	-0.053	-0.030	12.901	-0.886	-0.886	0.000	0.000	0.000	0.000
256	A	257	VAL	0	0.034	0.018	15.324	0.521	0.521	0.000	0.000	0.000	0.000
257	A	258	THR	0	-0.016	-0.001	17.203	-0.883	-0.883	0.000	0.000	0.000	0.000
258	A	259	VAL	0	0.032	0.006	20.078	0.310	0.310	0.000	0.000	0.000	0.000
259	A	260	PRO	0	0.020	0.025	22.565	-0.331	-0.331	0.000	0.000	0.000	0.000
260	A	261	ILE	0	0.015	-0.007	26.000	0.185	0.185	0.000	0.000	0.000	0.000
261	A	262	ILE	0	-0.036	-0.007	27.748	-0.263	-0.263	0.000	0.000	0.000	0.000
262	A	263	ASN	0	0.013	0.020	29.928	0.296	0.296	0.000	0.000	0.000	0.000
263	A	264	PHE	0	0.035	0.008	32.527	-0.221	-0.221	0.000	0.000	0.000	0.000
264	A	265	ILE	0	-0.004	0.004	35.724	0.084	0.084	0.000	0.000	0.000	0.000
265	A	266	ASP	-1	-0.741	-0.866	38.418	7.540	7.540	0.000	0.000	0.000	0.000
266	A	267	SER	0	0.026	0.003	41.604	0.008	0.008	0.000	0.000	0.000	0.000
267	A	268	ASN	0	-0.147	-0.068	43.179	-0.292	-0.292	0.000	0.000	0.000	0.000
268	A	269	GLY	0	-0.025	-0.008	41.284	-0.042	-0.042	0.000	0.000	0.000	0.000
269	A	270	ASP	-1	-0.920	-0.958	38.351	8.131	8.131	0.000	0.000	0.000	0.000
270	A	271	TYR	0	-0.043	-0.029	32.454	-0.039	-0.039	0.000	0.000	0.000	0.000
271	A	272	TRP	0	0.042	0.020	34.468	0.132	0.132	0.000	0.000	0.000	0.000
272	A	273	LEU	0	-0.039	-0.029	29.479	0.185	0.185	0.000	0.000	0.000	0.000
273	A	274	GLY	0	0.011	-0.005	30.325	0.334	0.334	0.000	0.000	0.000	0.000
274	A	275	GLY	0	-0.041	-0.013	30.611	-0.090	-0.090	0.000	0.000	0.000	0.000
275	A	276	GLY	0	0.028	0.003	31.426	0.023	0.023	0.000	0.000	0.000	0.000
276	A	277	VAL	0	-0.037	-0.011	35.149	-0.023	-0.023	0.000	0.000	0.000	0.000
277	A	278	VAL	0	0.014	-0.005	37.691	0.060	0.060	0.000	0.000	0.000	0.000
278	A	279	PRO	0	-0.041	-0.018	40.133	-0.142	-0.142	0.000	0.000	0.000	0.000
279	A	280	ASP	-1	-0.769	-0.866	43.769	6.946	6.946	0.000	0.000	0.000	0.000
280	A	281	ALA	0	-0.073	-0.036	46.549	-0.094	-0.094	0.000	0.000	0.000	0.000
281	A	282	ILE	0	0.005	-0.001	41.192	-0.008	-0.008	0.000	0.000	0.000	0.000
282	A	283	VAL	0	-0.081	-0.025	45.051	-0.147	-0.147	0.000	0.000	0.000	0.000
283	A	284	LEU	0	0.020	0.000	43.781	0.176	0.176	0.000	0.000	0.000	0.000
284	A	285	ALA	0	0.017	0.000	43.717	-0.157	-0.157	0.000	0.000	0.000	0.000
285	A	286	ASP	-1	-0.950	-0.970	45.635	6.667	6.667	0.000	0.000	0.000	0.000
286	A	287	GLU	-1	-0.876	-0.940	48.195	6.494	6.494	0.000	0.000	0.000	0.000
287	A	288	ALA	0	0.018	0.016	47.715	-0.138	-0.138	0.000	0.000	0.000	0.000
288	A	289	LEU	0	0.007	0.003	49.840	-0.103	-0.103	0.000	0.000	0.000	0.000
289	A	290	ASP	-1	-0.835	-0.919	52.994	5.588	5.588	0.000	0.000	0.000	0.000
290	A	291	LYS	1	0.859	0.925	50.904	-6.161	-6.161	0.000	0.000	0.000	0.000
291	A	292	ALA	0	0.052	0.014	52.999	-0.054	-0.054	0.000	0.000	0.000	0.000
292	A	293	LYS	1	0.773	0.876	54.524	-5.723	-5.723	0.000	0.000	0.000	0.000
293	A	294	GLU	-1	-0.839	-0.904	55.502	5.754	5.754	0.000	0.000	0.000	0.000
294	A	295	ILE	0	-0.018	-0.007	53.355	-0.085	-0.085	0.000	0.000	0.000	0.000
295	A	296	ILE	0	-0.009	-0.002	56.840	-0.071	-0.071	0.000	0.000	0.000	0.000
296	A	297	ALA	0	-0.063	-0.029	59.656	-0.095	-0.095	0.000	0.000	0.000	0.000
297	A	298	PHE	0	-0.057	-0.030	59.706	-0.118	-0.118	0.000	0.000	0.000	0.000
298	A	299	HIS	0	0.033	0.037	59.454	0.087	0.087	0.000	0.000	0.000	0.000
299	A	300	PRO	0	-0.010	-0.008	60.384	-0.112	-0.112	0.000	0.000	0.000	0.000
300	A	301	PRO	0	-0.007	-0.005	63.408	0.015	0.015	0.000	0.000	0.000	0.000
301	A	302	LEU	0	-0.059	-0.033	62.835	-0.058	-0.058	0.000	0.000	0.000	0.000
302	A	303	ALA	0	-0.012	0.008	66.343	-0.082	-0.082	0.000	0.000	0.000	0.000

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