FMO DATABASE

FMODB ID: J2QK9

Calculation Name: 2G7U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2G7U

Chain ID: A

ChEMBL ID:

UniProt ID: Q0SE57

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	OptH
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	251
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2681035.723722
FMO2-HF: Nuclear repulsion	2588529.344392
FMO2-HF: Total energy	-92506.37933
FMO2-MP2: Total energy	-92777.874434

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.
17.303	20.463	0.05	-1.546	-1.663	0.006

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 : -0.922 / q_NPA : -0.960

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	ASP	-1	-0.831	-0.914	3.372	41.489	44.598	0.051	-1.543	-1.616	0.006
4	A	8	TYR	0	-0.140	-0.154	5.251	-3.467	-3.416	-0.001	-0.003	-0.047	0.000
5	A	9	ILE	0	0.039	0.027	8.320	0.353	0.353	0.000	0.000	0.000	0.000
6	A	10	GLN	0	0.072	0.018	10.465	-2.256	-2.256	0.000	0.000	0.000	0.000
7	A	11	SER	0	-0.048	-0.035	13.691	-0.925	-0.925	0.000	0.000	0.000	0.000
8	A	12	ILE	0	0.060	0.034	12.176	-1.118	-1.118	0.000	0.000	0.000	0.000
9	A	13	GLU	-1	-0.815	-0.829	15.120	15.895	15.895	0.000	0.000	0.000	0.000
10	A	14	ARG	1	0.909	0.949	16.948	-16.445	-16.445	0.000	0.000	0.000	0.000
11	A	15	GLY	0	0.007	0.002	18.766	-0.797	-0.797	0.000	0.000	0.000	0.000
12	A	16	PHE	0	0.015	-0.006	17.360	-0.718	-0.718	0.000	0.000	0.000	0.000
13	A	17	ALA	0	0.029	0.023	21.120	-0.600	-0.600	0.000	0.000	0.000	0.000
14	A	18	VAL	0	-0.030	-0.026	23.083	-0.596	-0.596	0.000	0.000	0.000	0.000
15	A	19	LEU	0	-0.046	-0.030	23.132	-0.515	-0.515	0.000	0.000	0.000	0.000
16	A	20	LEU	0	0.011	-0.001	23.669	-0.394	-0.394	0.000	0.000	0.000	0.000
17	A	21	ALA	0	0.022	0.035	27.045	-0.312	-0.312	0.000	0.000	0.000	0.000
18	A	22	PHE	0	-0.088	-0.032	28.669	-0.409	-0.409	0.000	0.000	0.000	0.000
19	A	23	ASP	-1	-0.752	-0.874	31.586	9.196	9.196	0.000	0.000	0.000	0.000
20	A	24	ALA	0	-0.008	-0.011	34.166	-0.152	-0.152	0.000	0.000	0.000	0.000
21	A	25	GLN	0	-0.026	-0.014	36.529	-0.458	-0.458	0.000	0.000	0.000	0.000
22	A	26	ARG	1	0.783	0.888	32.705	-9.382	-9.382	0.000	0.000	0.000	0.000
23	A	27	PRO	0	0.064	0.042	35.146	0.232	0.232	0.000	0.000	0.000	0.000
24	A	28	ASN	0	0.004	-0.010	36.612	0.266	0.266	0.000	0.000	0.000	0.000
25	A	29	PRO	0	0.031	0.049	33.510	-0.236	-0.236	0.000	0.000	0.000	0.000
26	A	30	THR	0	0.017	-0.004	35.385	0.185	0.185	0.000	0.000	0.000	0.000
27	A	31	LEU	0	-0.015	-0.016	29.290	0.159	0.159	0.000	0.000	0.000	0.000
28	A	32	ALA	0	-0.057	-0.039	31.574	0.280	0.280	0.000	0.000	0.000	0.000
29	A	33	GLU	-1	-0.830	-0.915	33.015	8.355	8.355	0.000	0.000	0.000	0.000
30	A	34	LEU	0	0.039	0.025	29.439	0.140	0.140	0.000	0.000	0.000	0.000
31	A	35	ALA	0	-0.082	-0.049	27.998	0.303	0.303	0.000	0.000	0.000	0.000
32	A	36	THR	0	-0.032	-0.023	28.393	0.244	0.244	0.000	0.000	0.000	0.000
33	A	37	GLU	-1	-0.917	-0.945	29.384	9.830	9.830	0.000	0.000	0.000	0.000
34	A	38	ALA	0	-0.022	-0.009	24.886	0.238	0.238	0.000	0.000	0.000	0.000
35	A	39	GLY	0	0.034	0.038	24.871	0.441	0.441	0.000	0.000	0.000	0.000
36	A	40	LEU	0	-0.075	-0.043	21.335	0.603	0.603	0.000	0.000	0.000	0.000
37	A	41	SER	0	0.036	0.015	24.555	-0.473	-0.473	0.000	0.000	0.000	0.000
38	A	42	ARG	1	1.050	0.998	26.143	-8.944	-8.944	0.000	0.000	0.000	0.000
39	A	43	PRO	0	-0.004	-0.005	25.663	0.046	0.046	0.000	0.000	0.000	0.000
40	A	44	ALA	0	-0.014	0.002	21.992	0.255	0.255	0.000	0.000	0.000	0.000
41	A	45	VAL	0	0.100	0.050	23.480	0.302	0.302	0.000	0.000	0.000	0.000
42	A	46	ARG	1	0.948	0.974	25.641	-9.865	-9.865	0.000	0.000	0.000	0.000
43	A	47	ARG	1	0.951	0.972	18.129	-15.486	-15.486	0.000	0.000	0.000	0.000
44	A	48	ILE	0	0.023	0.020	20.863	0.263	0.263	0.000	0.000	0.000	0.000
45	A	49	LEU	0	0.056	0.031	23.432	0.060	0.060	0.000	0.000	0.000	0.000
46	A	50	LEU	0	-0.035	-0.018	26.444	-0.181	-0.181	0.000	0.000	0.000	0.000
47	A	51	THR	0	-0.035	-0.012	20.863	0.042	0.042	0.000	0.000	0.000	0.000
48	A	52	LEU	0	0.020	0.001	22.646	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	53	GLN	0	-0.012	-0.005	25.387	-0.453	-0.453	0.000	0.000	0.000	0.000
50	A	54	LYS	1	0.912	0.956	25.806	-11.916	-11.916	0.000	0.000	0.000	0.000
51	A	55	LEU	0	-0.018	-0.004	21.444	-0.064	-0.064	0.000	0.000	0.000	0.000
52	A	56	GLY	0	0.008	0.018	25.989	-0.075	-0.075	0.000	0.000	0.000	0.000
53	A	57	TYR	0	-0.015	0.001	23.985	-0.140	-0.140	0.000	0.000	0.000	0.000
54	A	58	VAL	0	-0.007	0.006	28.015	-0.177	-0.177	0.000	0.000	0.000	0.000
55	A	59	ALA	0	-0.001	-0.006	30.465	0.024	0.024	0.000	0.000	0.000	0.000
56	A	60	GLY	0	0.023	0.008	33.676	-0.026	-0.026	0.000	0.000	0.000	0.000
57	A	61	SER	0	-0.027	-0.025	34.960	-0.144	-0.144	0.000	0.000	0.000	0.000
58	A	62	GLY	0	0.042	0.025	38.557	-0.028	-0.028	0.000	0.000	0.000	0.000
59	A	63	GLY	0	-0.066	-0.026	36.898	-0.093	-0.093	0.000	0.000	0.000	0.000
60	A	64	ARG	1	0.848	0.910	36.531	-7.736	-7.736	0.000	0.000	0.000	0.000
61	A	65	TRP	0	0.003	0.005	31.134	0.181	0.181	0.000	0.000	0.000	0.000
62	A	66	SER	0	0.037	0.023	34.024	-0.238	-0.238	0.000	0.000	0.000	0.000
63	A	67	LEU	0	0.043	0.031	28.765	0.234	0.234	0.000	0.000	0.000	0.000
64	A	68	THR	0	-0.036	-0.035	31.079	-0.311	-0.311	0.000	0.000	0.000	0.000
65	A	69	PRO	0	0.073	0.005	32.112	0.189	0.189	0.000	0.000	0.000	0.000
66	A	70	ARG	1	0.935	0.989	27.861	-10.500	-10.500	0.000	0.000	0.000	0.000
67	A	71	VAL	0	0.034	0.000	26.657	0.303	0.303	0.000	0.000	0.000	0.000
68	A	72	LEU	0	0.000	0.005	28.212	0.196	0.196	0.000	0.000	0.000	0.000
69	A	73	SER	0	-0.022	-0.011	28.957	-0.063	-0.063	0.000	0.000	0.000	0.000
70	A	74	ILE	0	-0.009	-0.002	23.260	0.163	0.163	0.000	0.000	0.000	0.000
71	A	75	GLY	0	0.043	0.021	25.996	0.218	0.218	0.000	0.000	0.000	0.000
72	A	76	GLN	0	-0.011	-0.006	27.944	0.082	0.082	0.000	0.000	0.000	0.000
73	A	77	HIS	0	-0.084	-0.028	24.518	0.020	0.020	0.000	0.000	0.000	0.000
74	A	78	TYR	0	0.004	0.002	25.439	0.333	0.333	0.000	0.000	0.000	0.000
75	A	79	SER	0	0.020	0.020	27.134	-0.440	-0.440	0.000	0.000	0.000	0.000
76	A	80	GLH	0	-0.021	-0.100	29.342	0.068	0.068	0.000	0.000	0.000	0.000
77	A	81	SER	0	-0.001	0.002	30.499	0.038	0.038	0.000	0.000	0.000	0.000
78	A	82	HIS	0	0.027	0.011	28.049	-0.317	-0.317	0.000	0.000	0.000	0.000
79	A	83	ALA	0	-0.001	-0.008	27.523	0.042	0.042	0.000	0.000	0.000	0.000
80	A	84	LEU	0	0.021	0.008	29.161	0.018	0.018	0.000	0.000	0.000	0.000
81	A	85	ILE	0	-0.023	-0.014	31.977	-0.180	-0.180	0.000	0.000	0.000	0.000
82	A	86	GLU	-1	-0.943	-0.973	28.047	10.315	10.315	0.000	0.000	0.000	0.000
83	A	87	ALA	0	-0.008	-0.007	28.817	-0.029	-0.029	0.000	0.000	0.000	0.000
84	A	88	ALA	0	0.007	0.002	30.369	-0.169	-0.169	0.000	0.000	0.000	0.000
85	A	89	MET	0	-0.018	0.001	33.650	-0.281	-0.281	0.000	0.000	0.000	0.000
86	A	90	PRO	0	-0.001	-0.009	30.931	-0.261	-0.261	0.000	0.000	0.000	0.000
87	A	91	ARG	1	0.862	0.918	29.930	-9.823	-9.823	0.000	0.000	0.000	0.000
88	A	92	LEU	0	-0.032	-0.023	35.935	-0.277	-0.277	0.000	0.000	0.000	0.000
89	A	93	LEU	0	-0.004	-0.001	36.933	-0.242	-0.242	0.000	0.000	0.000	0.000
90	A	94	GLU	-1	-0.897	-0.944	35.676	8.423	8.423	0.000	0.000	0.000	0.000
91	A	95	VAL	0	-0.019	-0.018	39.438	-0.226	-0.226	0.000	0.000	0.000	0.000
92	A	96	ALA	0	-0.008	0.001	42.199	-0.214	-0.214	0.000	0.000	0.000	0.000
93	A	97	GLU	-1	-0.972	-0.979	40.247	7.523	7.523	0.000	0.000	0.000	0.000
94	A	98	LYS	1	0.898	0.949	40.458	-7.681	-7.681	0.000	0.000	0.000	0.000
95	A	99	THR	0	-0.020	-0.026	45.290	-0.185	-0.185	0.000	0.000	0.000	0.000
96	A	100	GLN	0	-0.001	0.011	47.245	-0.069	-0.069	0.000	0.000	0.000	0.000
97	A	101	GLU	-1	-0.743	-0.834	47.708	5.818	5.818	0.000	0.000	0.000	0.000
98	A	102	SER	0	-0.030	-0.016	46.179	0.146	0.146	0.000	0.000	0.000	0.000
99	A	103	ALA	0	0.018	0.038	42.250	-0.090	-0.090	0.000	0.000	0.000	0.000
100	A	104	SER	0	-0.051	-0.046	42.182	0.034	0.034	0.000	0.000	0.000	0.000
101	A	105	LEU	0	0.038	0.039	36.136	0.000	0.000	0.000	0.000	0.000	0.000
102	A	106	GLY	0	-0.003	-0.003	40.286	-0.083	-0.083	0.000	0.000	0.000	0.000
103	A	107	VAL	0	0.008	-0.010	37.934	0.170	0.170	0.000	0.000	0.000	0.000
104	A	108	LEU	0	0.014	0.004	41.175	-0.168	-0.168	0.000	0.000	0.000	0.000
105	A	109	ASP	-1	-0.867	-0.914	42.244	7.251	7.251	0.000	0.000	0.000	0.000
106	A	110	GLY	0	0.017	0.010	44.542	-0.142	-0.142	0.000	0.000	0.000	0.000
107	A	111	ALA	0	0.063	0.033	47.295	0.027	0.027	0.000	0.000	0.000	0.000
108	A	112	ASP	-1	-0.883	-0.926	48.140	6.136	6.136	0.000	0.000	0.000	0.000
109	A	113	VAL	0	-0.030	-0.023	44.688	0.154	0.154	0.000	0.000	0.000	0.000
110	A	114	VAL	0	-0.008	0.000	42.911	-0.127	-0.127	0.000	0.000	0.000	0.000
111	A	115	TYR	0	-0.006	-0.022	43.279	0.101	0.101	0.000	0.000	0.000	0.000
112	A	116	ALA	0	0.014	0.013	38.281	0.001	0.001	0.000	0.000	0.000	0.000
113	A	117	ALA	0	0.040	0.014	37.423	0.151	0.151	0.000	0.000	0.000	0.000
114	A	118	ARG	1	0.879	0.936	39.503	-6.863	-6.863	0.000	0.000	0.000	0.000
115	A	119	VAL	0	0.040	0.028	39.213	0.089	0.089	0.000	0.000	0.000	0.000
116	A	120	PRO	0	-0.033	-0.015	42.163	-0.146	-0.146	0.000	0.000	0.000	0.000
117	A	121	VAL	0	0.034	0.019	45.550	0.057	0.057	0.000	0.000	0.000	0.000
118	A	122	ARG	1	0.931	0.951	46.067	-6.694	-6.694	0.000	0.000	0.000	0.000
119	A	123	ARG	1	0.871	0.926	51.016	-6.009	-6.009	0.000	0.000	0.000	0.000
120	A	124	ILE	0	0.026	0.019	54.610	0.023	0.023	0.000	0.000	0.000	0.000
121	A	125	MET	0	0.016	0.014	57.805	0.006	0.006	0.000	0.000	0.000	0.000
122	A	126	SER	0	-0.071	-0.060	53.338	0.036	0.036	0.000	0.000	0.000	0.000
123	A	127	ILE	0	0.036	0.015	52.016	-0.065	-0.065	0.000	0.000	0.000	0.000
124	A	128	ASN	0	-0.019	0.009	51.526	0.206	0.206	0.000	0.000	0.000	0.000
125	A	129	VAL	0	0.061	0.031	47.596	-0.048	-0.048	0.000	0.000	0.000	0.000
126	A	130	SER	0	-0.004	0.007	46.766	0.057	0.057	0.000	0.000	0.000	0.000
127	A	131	VAL	0	0.032	0.005	40.616	-0.053	-0.053	0.000	0.000	0.000	0.000
128	A	132	GLY	0	-0.015	-0.006	43.791	-0.052	-0.052	0.000	0.000	0.000	0.000
129	A	133	THR	0	-0.043	-0.020	44.856	-0.161	-0.161	0.000	0.000	0.000	0.000
130	A	134	ARG	1	0.797	0.876	45.412	-6.576	-6.576	0.000	0.000	0.000	0.000
131	A	135	VAL	0	-0.014	0.000	49.052	-0.137	-0.137	0.000	0.000	0.000	0.000
132	A	136	PRO	0	0.069	0.043	50.236	0.110	0.110	0.000	0.000	0.000	0.000
133	A	137	ALA	0	0.031	0.010	49.102	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	138	TYR	0	0.026	-0.005	50.648	0.013	0.013	0.000	0.000	0.000	0.000
135	A	139	ALA	0	0.004	0.009	53.993	-0.072	-0.072	0.000	0.000	0.000	0.000
136	A	140	THR	0	-0.011	-0.009	50.572	0.034	0.034	0.000	0.000	0.000	0.000
137	A	141	SER	0	0.000	-0.033	49.203	0.009	0.009	0.000	0.000	0.000	0.000
138	A	142	MET	0	-0.015	-0.012	45.787	0.134	0.134	0.000	0.000	0.000	0.000
139	A	143	GLY	0	0.065	0.036	46.240	0.126	0.126	0.000	0.000	0.000	0.000
140	A	144	ARG	1	0.801	0.852	47.907	-5.646	-5.646	0.000	0.000	0.000	0.000
141	A	145	ALA	0	-0.034	-0.020	44.715	0.029	0.029	0.000	0.000	0.000	0.000
142	A	146	LEU	0	-0.043	-0.020	41.566	0.160	0.160	0.000	0.000	0.000	0.000
143	A	147	LEU	0	0.015	0.011	44.226	0.081	0.081	0.000	0.000	0.000	0.000
144	A	148	ALA	0	-0.023	0.008	46.828	-0.018	-0.018	0.000	0.000	0.000	0.000
145	A	149	TRP	0	-0.029	-0.026	42.890	-0.053	-0.053	0.000	0.000	0.000	0.000
146	A	150	ALA	0	-0.014	0.016	43.227	0.171	0.171	0.000	0.000	0.000	0.000
147	A	151	PRO	0	0.016	0.006	42.399	-0.122	-0.122	0.000	0.000	0.000	0.000
148	A	152	ALA	0	0.043	0.005	45.188	-0.058	-0.058	0.000	0.000	0.000	0.000
149	A	153	ASP	-1	-0.863	-0.927	45.561	6.812	6.812	0.000	0.000	0.000	0.000
150	A	154	VAL	0	-0.023	-0.011	43.399	-0.030	-0.030	0.000	0.000	0.000	0.000
151	A	155	VAL	0	-0.023	-0.013	46.880	-0.062	-0.062	0.000	0.000	0.000	0.000
152	A	156	GLU	-1	-0.921	-0.974	49.804	5.848	5.848	0.000	0.000	0.000	0.000
153	A	157	ARG	1	0.879	0.947	45.097	-6.761	-6.761	0.000	0.000	0.000	0.000
154	A	158	VAL	0	0.009	0.001	48.861	-0.095	-0.095	0.000	0.000	0.000	0.000
155	A	159	VAL	0	-0.038	0.005	51.502	-0.118	-0.118	0.000	0.000	0.000	0.000
156	A	160	ALA	0	-0.034	-0.013	54.323	-0.109	-0.109	0.000	0.000	0.000	0.000
157	A	161	GLU	-1	-0.907	-0.954	51.014	6.172	6.172	0.000	0.000	0.000	0.000
158	A	162	SER	0	-0.070	-0.046	54.278	0.028	0.028	0.000	0.000	0.000	0.000
159	A	163	THR	0	-0.028	-0.020	56.283	-0.056	-0.056	0.000	0.000	0.000	0.000
160	A	164	PHE	0	-0.022	-0.011	56.968	-0.070	-0.070	0.000	0.000	0.000	0.000
161	A	165	GLN	0	0.013	0.023	60.252	-0.072	-0.072	0.000	0.000	0.000	0.000
162	A	166	LYS	1	0.882	0.950	61.161	-4.807	-4.807	0.000	0.000	0.000	0.000
163	A	167	LEU	0	-0.054	-0.021	57.578	-0.015	-0.015	0.000	0.000	0.000	0.000
164	A	168	GLY	0	0.019	0.017	61.642	-0.022	-0.022	0.000	0.000	0.000	0.000
165	A	169	PRO	0	-0.065	-0.056	62.546	-0.041	-0.041	0.000	0.000	0.000	0.000
166	A	170	GLU	-1	-0.934	-0.973	61.733	4.959	4.959	0.000	0.000	0.000	0.000
167	A	171	THR	0	-0.093	-0.046	58.959	0.005	0.005	0.000	0.000	0.000	0.000
168	A	172	ILE	0	0.001	0.008	56.832	-0.097	-0.097	0.000	0.000	0.000	0.000
169	A	173	GLY	0	0.011	0.001	60.875	0.032	0.032	0.000	0.000	0.000	0.000
170	A	174	THR	0	-0.037	-0.017	61.566	-0.011	-0.011	0.000	0.000	0.000	0.000
171	A	175	ALA	0	0.098	0.041	58.137	0.058	0.058	0.000	0.000	0.000	0.000
172	A	176	ALA	0	0.013	0.008	58.143	0.071	0.071	0.000	0.000	0.000	0.000
173	A	177	GLU	-1	-0.892	-0.962	59.611	5.051	5.051	0.000	0.000	0.000	0.000
174	A	178	LEU	0	0.025	0.005	53.127	0.056	0.056	0.000	0.000	0.000	0.000
175	A	179	GLU	-1	-0.890	-0.939	53.825	5.901	5.901	0.000	0.000	0.000	0.000
176	A	180	ARG	1	0.901	0.955	55.173	-5.333	-5.333	0.000	0.000	0.000	0.000
177	A	181	GLU	-1	-0.924	-0.974	54.750	5.547	5.547	0.000	0.000	0.000	0.000
178	A	182	LEU	0	-0.016	-0.009	49.850	0.103	0.103	0.000	0.000	0.000	0.000
179	A	183	ALA	0	-0.058	-0.030	50.993	0.113	0.113	0.000	0.000	0.000	0.000
180	A	184	LYS	1	0.961	0.983	52.585	-5.346	-5.346	0.000	0.000	0.000	0.000
181	A	185	VAL	0	-0.002	0.006	47.896	0.060	0.060	0.000	0.000	0.000	0.000
182	A	186	ARG	1	0.869	0.938	47.475	-6.119	-6.119	0.000	0.000	0.000	0.000
183	A	187	GLU	-1	-0.989	-0.978	48.192	5.796	5.796	0.000	0.000	0.000	0.000
184	A	188	GLN	0	-0.071	-0.034	50.131	-0.096	-0.096	0.000	0.000	0.000	0.000
185	A	189	GLY	0	-0.013	0.003	45.928	0.080	0.080	0.000	0.000	0.000	0.000
186	A	190	PHE	0	-0.033	-0.035	44.994	0.148	0.148	0.000	0.000	0.000	0.000
187	A	191	ALA	0	-0.015	0.001	47.226	-0.143	-0.143	0.000	0.000	0.000	0.000
188	A	192	LEU	0	-0.003	-0.032	49.755	0.073	0.073	0.000	0.000	0.000	0.000
189	A	193	THR	0	-0.011	0.017	52.590	-0.080	-0.080	0.000	0.000	0.000	0.000
190	A	194	SER	0	0.030	-0.013	55.246	0.056	0.056	0.000	0.000	0.000	0.000
191	A	195	GLU	-1	-0.822	-0.905	58.026	5.035	5.035	0.000	0.000	0.000	0.000
192	A	196	GLU	-1	-0.746	-0.832	57.088	5.414	5.414	0.000	0.000	0.000	0.000
193	A	197	LEU	0	0.005	0.030	53.390	-0.012	-0.012	0.000	0.000	0.000	0.000
194	A	198	GLU	-1	-0.904	-0.966	57.486	5.328	5.328	0.000	0.000	0.000	0.000
195	A	199	LYS	1	0.954	0.972	59.788	-4.687	-4.687	0.000	0.000	0.000	0.000
196	A	200	GLY	0	-0.027	-0.004	61.049	0.019	0.019	0.000	0.000	0.000	0.000
197	A	201	LEU	0	-0.027	0.007	53.728	0.069	0.069	0.000	0.000	0.000	0.000
198	A	202	ILE	0	-0.001	-0.003	54.352	-0.039	-0.039	0.000	0.000	0.000	0.000
199	A	203	SER	0	-0.018	-0.043	50.664	0.067	0.067	0.000	0.000	0.000	0.000
200	A	204	LEU	0	-0.004	0.026	47.923	-0.070	-0.070	0.000	0.000	0.000	0.000
201	A	205	ALA	0	-0.028	-0.014	45.226	0.091	0.091	0.000	0.000	0.000	0.000
202	A	206	ALA	0	0.044	0.026	42.327	-0.124	-0.124	0.000	0.000	0.000	0.000
203	A	207	PRO	0	0.008	0.010	40.572	0.119	0.119	0.000	0.000	0.000	0.000
204	A	208	VAL	0	-0.019	-0.001	34.677	0.067	0.067	0.000	0.000	0.000	0.000
205	A	209	HIS	1	0.859	0.932	34.607	-8.293	-8.293	0.000	0.000	0.000	0.000
206	A	210	ASP	-1	-0.723	-0.798	30.194	9.740	9.740	0.000	0.000	0.000	0.000
207	A	211	ALA	0	0.012	-0.005	27.052	-0.155	-0.155	0.000	0.000	0.000	0.000
208	A	212	GLY	0	-0.047	-0.012	29.034	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	213	GLY	0	-0.015	-0.003	31.443	-0.234	-0.234	0.000	0.000	0.000	0.000
210	A	214	THR	0	0.002	0.008	34.240	-0.380	-0.380	0.000	0.000	0.000	0.000
211	A	215	VAL	0	-0.040	-0.025	35.608	0.161	0.161	0.000	0.000	0.000	0.000
212	A	216	VAL	0	-0.001	-0.006	33.405	-0.094	-0.094	0.000	0.000	0.000	0.000
213	A	217	GLY	0	0.018	-0.001	36.657	-0.014	-0.014	0.000	0.000	0.000	0.000
214	A	218	VAL	0	-0.061	-0.007	38.873	-0.059	-0.059	0.000	0.000	0.000	0.000
215	A	219	VAL	0	0.056	0.035	38.432	0.050	0.050	0.000	0.000	0.000	0.000
216	A	220	ALA	0	-0.016	-0.026	41.124	-0.162	-0.162	0.000	0.000	0.000	0.000
217	A	221	CYS	0	0.005	0.014	44.555	0.054	0.054	0.000	0.000	0.000	0.000
218	A	222	SER	0	-0.017	0.008	47.198	-0.119	-0.119	0.000	0.000	0.000	0.000
219	A	223	THR	0	0.008	0.002	50.889	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	224	SER	0	0.007	0.004	53.881	-0.068	-0.068	0.000	0.000	0.000	0.000
221	A	225	SER	0	0.047	-0.001	57.572	0.006	0.006	0.000	0.000	0.000	0.000
222	A	226	ALA	0	-0.046	-0.014	60.307	-0.062	-0.062	0.000	0.000	0.000	0.000
223	A	227	ARG	1	0.721	0.835	53.801	-5.760	-5.760	0.000	0.000	0.000	0.000
224	A	228	ASN	0	-0.020	-0.002	54.653	0.012	0.012	0.000	0.000	0.000	0.000
225	A	229	THR	0	0.053	0.033	58.351	-0.017	-0.017	0.000	0.000	0.000	0.000
226	A	230	PRO	0	0.093	0.018	56.840	0.097	0.097	0.000	0.000	0.000	0.000
227	A	231	ALA	0	0.000	0.000	55.892	0.101	0.101	0.000	0.000	0.000	0.000
228	A	232	GLN	0	0.018	0.009	56.003	0.014	0.014	0.000	0.000	0.000	0.000
229	A	233	PHE	0	0.057	0.017	49.939	0.085	0.085	0.000	0.000	0.000	0.000
230	A	234	ARG	1	0.923	0.969	51.632	-5.593	-5.593	0.000	0.000	0.000	0.000
231	A	235	GLU	-1	-0.913	-0.967	51.009	5.933	5.933	0.000	0.000	0.000	0.000
232	A	236	GLN	0	-0.027	-0.019	50.838	0.110	0.110	0.000	0.000	0.000	0.000
233	A	237	ALA	0	0.001	0.004	47.931	0.133	0.133	0.000	0.000	0.000	0.000
234	A	238	VAL	0	0.011	0.018	46.413	0.173	0.173	0.000	0.000	0.000	0.000
235	A	239	PRO	0	0.002	0.009	45.218	0.190	0.190	0.000	0.000	0.000	0.000
236	A	240	CYS	0	-0.029	-0.020	42.191	0.189	0.189	0.000	0.000	0.000	0.000
237	A	241	VAL	0	0.039	0.030	41.328	0.190	0.190	0.000	0.000	0.000	0.000
238	A	242	LEU	0	0.010	-0.003	41.091	0.188	0.188	0.000	0.000	0.000	0.000
239	A	243	ALA	0	-0.037	-0.010	38.696	0.189	0.189	0.000	0.000	0.000	0.000
240	A	244	ALA	0	0.027	0.018	36.996	0.257	0.257	0.000	0.000	0.000	0.000
241	A	245	ALA	0	0.007	-0.001	36.180	0.243	0.243	0.000	0.000	0.000	0.000
242	A	246	ALA	0	0.002	0.005	35.808	0.221	0.221	0.000	0.000	0.000	0.000
243	A	247	ALA	0	-0.004	-0.008	32.744	0.264	0.264	0.000	0.000	0.000	0.000
244	A	248	LEU	0	0.007	0.012	31.395	0.270	0.270	0.000	0.000	0.000	0.000
245	A	249	SER	0	-0.009	-0.021	31.410	0.180	0.180	0.000	0.000	0.000	0.000
246	A	250	ALA	0	-0.024	0.007	29.061	0.218	0.218	0.000	0.000	0.000	0.000
247	A	251	ASP	-1	-0.811	-0.876	27.136	10.592	10.592	0.000	0.000	0.000	0.000
248	A	252	MET	0	-0.078	-0.022	26.576	0.434	0.434	0.000	0.000	0.000	0.000
249	A	253	GLY	0	-0.001	-0.018	26.343	0.038	0.038	0.000	0.000	0.000	0.000
250	A	254	PHE	0	-0.069	-0.022	26.992	-0.071	-0.071	0.000	0.000	0.000	0.000
251	A	255	ALA	0	0.001	-0.002	29.231	-0.092	-0.092	0.000	0.000	0.000	0.000

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