FMO DATABASE

FMODB ID: 3Q6KL

Calculation Name: 4OR8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OR8

Chain ID: A

ChEMBL ID:

UniProt ID: P35256

Base Structure: X-ray

Registration Date: 2023-06-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	225
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2711311.027455
FMO2-HF: Nuclear repulsion	2621864.565063
FMO2-HF: Total energy	-89446.462392
FMO2-MP2: Total energy	-89708.364911

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.
-50.801	-48.631	-0.031	-1.139	-1	0.003

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 : -0.989 / q_NPA : -1.002

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	0	LYS	1	0.831	0.901	3.803	-29.286	-27.116	-0.031	-1.139	-1.000	0.003
4	A	1	MET	0	0.032	0.014	7.041	-1.909	-1.909	0.000	0.000	0.000	0.000
5	A	2	ALA	0	-0.048	-0.032	10.060	-0.323	-0.323	0.000	0.000	0.000	0.000
6	A	3	GLU	-1	-0.827	-0.893	13.282	22.060	22.060	0.000	0.000	0.000	0.000
7	A	4	LEU	0	-0.019	-0.011	16.050	-0.294	-0.294	0.000	0.000	0.000	0.000
8	A	5	SER	0	0.027	0.012	18.275	-0.099	-0.099	0.000	0.000	0.000	0.000
9	A	6	THR	0	0.014	0.008	20.307	-0.229	-0.229	0.000	0.000	0.000	0.000
10	A	7	ARG	1	0.933	0.959	17.514	-17.427	-17.427	0.000	0.000	0.000	0.000
11	A	8	TYR	0	-0.012	-0.008	21.284	0.145	0.145	0.000	0.000	0.000	0.000
12	A	9	ASN	0	0.026	0.019	25.123	-0.284	-0.284	0.000	0.000	0.000	0.000
13	A	10	LEU	0	-0.021	-0.009	27.876	-0.016	-0.016	0.000	0.000	0.000	0.000
14	A	11	PRO	0	0.012	0.016	31.323	-0.206	-0.206	0.000	0.000	0.000	0.000
15	A	20	ASN	0	-0.047	-0.043	52.937	0.002	0.002	0.000	0.000	0.000	0.000
16	A	21	LEU	0	-0.027	-0.003	51.864	0.011	0.011	0.000	0.000	0.000	0.000
17	A	22	ASP	-1	-0.802	-0.915	55.569	5.519	5.519	0.000	0.000	0.000	0.000
18	A	23	LEU	0	0.059	0.022	58.349	0.067	0.067	0.000	0.000	0.000	0.000
19	A	24	ASN	0	-0.040	-0.022	59.911	0.087	0.087	0.000	0.000	0.000	0.000
20	A	25	SER	0	-0.002	0.005	54.725	0.070	0.070	0.000	0.000	0.000	0.000
21	A	26	THR	0	-0.022	-0.007	54.871	0.092	0.092	0.000	0.000	0.000	0.000
22	A	27	ALA	0	-0.005	0.015	56.542	0.003	0.003	0.000	0.000	0.000	0.000
23	A	28	ARG	1	0.958	0.967	56.595	-5.623	-5.623	0.000	0.000	0.000	0.000
24	A	29	TRP	0	0.014	0.001	49.693	0.087	0.087	0.000	0.000	0.000	0.000
25	A	30	ILE	0	0.020	-0.006	53.897	-0.064	-0.064	0.000	0.000	0.000	0.000
26	A	31	LYS	1	0.905	0.973	49.462	-6.174	-6.174	0.000	0.000	0.000	0.000
27	A	32	GLU	-1	-0.898	-0.954	48.734	6.435	6.435	0.000	0.000	0.000	0.000
28	A	33	PRO	0	-0.035	-0.009	47.730	0.148	0.148	0.000	0.000	0.000	0.000
29	A	34	SER	0	0.010	0.001	43.245	0.070	0.070	0.000	0.000	0.000	0.000
30	A	35	VAL	0	0.045	0.010	39.073	-0.038	-0.038	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.029	0.018	39.015	0.145	0.145	0.000	0.000	0.000	0.000
32	A	37	GLY	0	-0.018	-0.017	39.914	0.037	0.037	0.000	0.000	0.000	0.000
33	A	38	TRP	0	-0.043	-0.026	43.054	-0.152	-0.152	0.000	0.000	0.000	0.000
34	A	39	THR	0	0.016	0.019	44.277	0.196	0.196	0.000	0.000	0.000	0.000
35	A	40	VAL	0	-0.007	-0.003	46.124	-0.172	-0.172	0.000	0.000	0.000	0.000
36	A	41	LYS	1	0.909	0.965	47.844	-6.549	-6.549	0.000	0.000	0.000	0.000
37	A	42	TRP	0	0.011	0.009	49.755	-0.101	-0.101	0.000	0.000	0.000	0.000
38	A	43	GLY	0	0.048	0.012	50.376	0.108	0.108	0.000	0.000	0.000	0.000
39	A	44	ASN	0	-0.036	-0.030	48.202	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	45	PHE	0	-0.041	-0.007	45.155	0.191	0.191	0.000	0.000	0.000	0.000
41	A	46	VAL	0	-0.011	-0.014	43.936	-0.139	-0.139	0.000	0.000	0.000	0.000
42	A	47	PHE	0	-0.015	0.005	43.315	0.193	0.193	0.000	0.000	0.000	0.000
43	A	48	HIS	0	0.023	0.009	39.995	-0.181	-0.181	0.000	0.000	0.000	0.000
44	A	49	ILE	0	-0.027	-0.017	40.948	0.114	0.114	0.000	0.000	0.000	0.000
45	A	50	PRO	0	0.031	0.033	38.505	-0.065	-0.065	0.000	0.000	0.000	0.000
46	A	51	ASN	0	-0.007	-0.014	40.591	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	52	THR	0	-0.008	-0.014	37.503	0.020	0.020	0.000	0.000	0.000	0.000
48	A	53	GLY	0	0.028	0.017	39.703	0.005	0.005	0.000	0.000	0.000	0.000
49	A	54	MET	0	-0.016	0.007	40.201	-0.085	-0.085	0.000	0.000	0.000	0.000
50	A	55	THR	0	0.026	0.003	41.531	-0.206	-0.206	0.000	0.000	0.000	0.000
51	A	56	LEU	0	0.045	0.033	39.073	-0.115	-0.115	0.000	0.000	0.000	0.000
52	A	57	LEU	0	0.040	0.018	42.740	-0.109	-0.109	0.000	0.000	0.000	0.000
53	A	58	HIS	0	0.055	0.022	45.624	-0.174	-0.174	0.000	0.000	0.000	0.000
54	A	59	HIS	0	-0.033	-0.015	44.581	-0.142	-0.142	0.000	0.000	0.000	0.000
55	A	60	LEU	0	0.013	0.005	42.726	-0.105	-0.105	0.000	0.000	0.000	0.000
56	A	61	LYS	1	0.858	0.963	46.697	-5.840	-5.840	0.000	0.000	0.000	0.000
57	A	62	SER	0	-0.033	-0.023	50.083	-0.153	-0.153	0.000	0.000	0.000	0.000
58	A	63	ASN	0	-0.038	-0.021	48.786	0.034	0.034	0.000	0.000	0.000	0.000
59	A	64	PHE	0	0.013	0.031	47.096	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	65	VAL	0	-0.027	-0.020	43.299	0.162	0.162	0.000	0.000	0.000	0.000
61	A	66	VAL	0	0.057	0.039	39.129	-0.132	-0.132	0.000	0.000	0.000	0.000
62	A	67	PRO	0	0.037	-0.015	41.890	-0.018	-0.018	0.000	0.000	0.000	0.000
63	A	68	GLU	-1	-0.888	-0.940	36.413	8.084	8.084	0.000	0.000	0.000	0.000
64	A	69	TRP	0	0.013	0.000	37.517	-0.036	-0.036	0.000	0.000	0.000	0.000
65	A	70	GLN	0	-0.011	-0.020	42.268	-0.213	-0.213	0.000	0.000	0.000	0.000
66	A	71	GLN	0	0.042	0.021	39.694	-0.268	-0.268	0.000	0.000	0.000	0.000
67	A	72	THR	0	0.020	0.020	41.117	-0.041	-0.041	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.823	0.898	44.124	-6.346	-6.346	0.000	0.000	0.000	0.000
69	A	74	ASN	0	-0.021	-0.020	47.355	-0.238	-0.238	0.000	0.000	0.000	0.000
70	A	75	LEU	0	0.012	0.026	44.062	-0.119	-0.119	0.000	0.000	0.000	0.000
71	A	76	PHE	0	0.016	0.007	43.719	-0.062	-0.062	0.000	0.000	0.000	0.000
72	A	77	SER	0	0.037	0.023	48.964	-0.073	-0.073	0.000	0.000	0.000	0.000
73	A	78	HIS	0	-0.016	-0.007	51.957	-0.060	-0.060	0.000	0.000	0.000	0.000
74	A	79	LEU	0	-0.007	-0.008	48.900	-0.065	-0.065	0.000	0.000	0.000	0.000
75	A	80	PHE	0	-0.012	-0.009	45.819	-0.049	-0.049	0.000	0.000	0.000	0.000
76	A	81	LYS	1	0.861	0.944	50.885	-5.876	-5.876	0.000	0.000	0.000	0.000
77	A	82	ASN	0	0.080	0.029	53.592	-0.179	-0.179	0.000	0.000	0.000	0.000
78	A	83	PRO	0	0.014	0.010	56.532	0.046	0.046	0.000	0.000	0.000	0.000
79	A	84	LYS	1	0.835	0.926	59.064	-5.125	-5.125	0.000	0.000	0.000	0.000
80	A	85	SER	0	-0.021	-0.019	54.001	-0.026	-0.026	0.000	0.000	0.000	0.000
81	A	86	THR	0	-0.042	-0.031	55.468	-0.034	-0.034	0.000	0.000	0.000	0.000
82	A	87	ILE	0	-0.007	0.005	49.151	0.032	0.032	0.000	0.000	0.000	0.000
83	A	88	ILE	0	-0.008	0.004	51.158	-0.074	-0.074	0.000	0.000	0.000	0.000
84	A	89	GLU	-1	-0.872	-0.955	49.103	6.357	6.357	0.000	0.000	0.000	0.000
85	A	90	PRO	0	0.061	0.003	44.891	-0.080	-0.080	0.000	0.000	0.000	0.000
86	A	91	PHE	0	-0.010	-0.005	47.188	0.025	0.025	0.000	0.000	0.000	0.000
87	A	92	LEU	0	0.021	-0.001	49.326	-0.057	-0.057	0.000	0.000	0.000	0.000
88	A	93	ALA	0	0.016	0.011	48.103	-0.069	-0.069	0.000	0.000	0.000	0.000
89	A	94	LEU	0	0.004	0.005	45.861	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	95	ARG	1	0.800	0.922	48.713	-5.597	-5.597	0.000	0.000	0.000	0.000
91	A	96	ILE	0	0.021	0.010	52.202	-0.058	-0.058	0.000	0.000	0.000	0.000
92	A	97	LEU	0	-0.010	-0.006	45.690	-0.047	-0.047	0.000	0.000	0.000	0.000
93	A	98	LEU	0	0.013	0.001	49.292	0.006	0.006	0.000	0.000	0.000	0.000
94	A	99	GLY	0	0.042	0.009	51.272	-0.066	-0.066	0.000	0.000	0.000	0.000
95	A	100	VAL	0	-0.032	-0.020	52.050	-0.107	-0.107	0.000	0.000	0.000	0.000
96	A	101	ALA	0	0.012	0.020	50.198	-0.033	-0.033	0.000	0.000	0.000	0.000
97	A	102	LEU	0	-0.026	-0.011	51.932	-0.029	-0.029	0.000	0.000	0.000	0.000
98	A	103	LYS	1	0.866	0.934	55.096	-5.460	-5.460	0.000	0.000	0.000	0.000
99	A	104	ASP	-1	-0.825	-0.883	51.680	6.129	6.129	0.000	0.000	0.000	0.000
100	A	105	GLN	0	0.022	-0.008	54.328	-0.022	-0.022	0.000	0.000	0.000	0.000
101	A	106	GLU	-1	-0.843	-0.930	50.136	6.291	6.291	0.000	0.000	0.000	0.000
102	A	107	LEU	0	-0.018	0.021	52.948	0.004	0.004	0.000	0.000	0.000	0.000
103	A	108	GLN	0	-0.014	0.008	54.639	-0.153	-0.153	0.000	0.000	0.000	0.000
104	A	109	GLN	0	-0.036	-0.025	56.646	-0.072	-0.072	0.000	0.000	0.000	0.000
105	A	110	SER	0	-0.056	-0.039	55.626	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	111	LEU	0	-0.028	-0.007	57.158	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	112	ILE	0	0.054	0.019	60.332	-0.064	-0.064	0.000	0.000	0.000	0.000
108	A	113	PRO	0	0.059	0.012	64.090	0.026	0.026	0.000	0.000	0.000	0.000
109	A	114	GLY	0	0.031	0.016	66.651	-0.023	-0.023	0.000	0.000	0.000	0.000
110	A	115	PHE	0	0.022	-0.001	58.220	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	116	ARG	1	0.869	0.944	61.589	-5.126	-5.126	0.000	0.000	0.000	0.000
112	A	117	SER	0	0.010	0.011	63.189	0.038	0.038	0.000	0.000	0.000	0.000
113	A	118	ILE	0	0.030	0.003	62.354	0.002	0.002	0.000	0.000	0.000	0.000
114	A	119	VAL	0	0.027	0.007	58.060	0.037	0.037	0.000	0.000	0.000	0.000
115	A	120	HIS	0	-0.015	0.002	60.216	0.120	0.120	0.000	0.000	0.000	0.000
116	A	121	MET	0	0.001	0.007	62.318	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	122	LEU	0	-0.015	0.003	58.416	0.015	0.015	0.000	0.000	0.000	0.000
118	A	123	SER	0	-0.036	-0.017	57.515	0.024	0.024	0.000	0.000	0.000	0.000
119	A	124	GLU	-1	-0.911	-0.975	59.017	4.963	4.963	0.000	0.000	0.000	0.000
120	A	125	TRP	0	-0.019	0.002	57.749	0.025	0.025	0.000	0.000	0.000	0.000
121	A	126	LEU	0	-0.034	-0.020	54.527	0.030	0.030	0.000	0.000	0.000	0.000
122	A	127	LEU	0	-0.058	-0.031	55.512	0.056	0.056	0.000	0.000	0.000	0.000
123	A	128	LEU	0	-0.054	-0.026	58.260	0.012	0.012	0.000	0.000	0.000	0.000
124	A	129	GLU	-1	-0.922	-0.937	60.536	4.890	4.890	0.000	0.000	0.000	0.000
125	A	130	VAL	0	-0.033	-0.028	57.630	0.114	0.114	0.000	0.000	0.000	0.000
126	A	131	THR	0	0.033	0.030	59.435	0.064	0.064	0.000	0.000	0.000	0.000
127	A	132	SER	0	0.029	0.007	58.179	0.033	0.033	0.000	0.000	0.000	0.000
128	A	133	ALA	0	-0.007	-0.005	58.668	0.093	0.093	0.000	0.000	0.000	0.000
129	A	134	ILE	0	0.013	0.024	61.042	-0.077	-0.077	0.000	0.000	0.000	0.000
130	A	135	HIS	0	0.002	-0.007	63.475	0.085	0.085	0.000	0.000	0.000	0.000
131	A	136	ILE	0	0.024	0.013	64.156	-0.057	-0.057	0.000	0.000	0.000	0.000
132	A	137	SER	0	-0.016	-0.015	67.843	0.010	0.010	0.000	0.000	0.000	0.000
133	A	138	PRO	0	0.051	0.008	70.714	0.011	0.011	0.000	0.000	0.000	0.000
134	A	139	ASN	0	0.001	0.002	71.720	-0.024	-0.024	0.000	0.000	0.000	0.000
135	A	140	LEU	0	-0.002	-0.005	69.789	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	141	LEU	0	-0.057	-0.013	66.429	0.047	0.047	0.000	0.000	0.000	0.000
137	A	142	GLY	0	0.024	0.031	69.837	-0.046	-0.046	0.000	0.000	0.000	0.000
138	A	143	ILE	0	-0.037	-0.018	65.665	-0.036	-0.036	0.000	0.000	0.000	0.000
139	A	144	TYR	0	0.023	0.009	66.690	0.038	0.038	0.000	0.000	0.000	0.000
140	A	145	LEU	0	-0.005	-0.005	62.300	0.041	0.041	0.000	0.000	0.000	0.000
141	A	146	THR	0	0.047	0.017	60.697	0.042	0.042	0.000	0.000	0.000	0.000
142	A	147	SER	0	0.041	0.003	55.801	0.105	0.105	0.000	0.000	0.000	0.000
143	A	148	ASP	-1	-0.891	-0.953	55.545	5.899	5.899	0.000	0.000	0.000	0.000
144	A	149	MET	0	-0.015	0.003	55.796	0.065	0.065	0.000	0.000	0.000	0.000
145	A	150	PHE	0	0.073	0.030	55.561	0.042	0.042	0.000	0.000	0.000	0.000
146	A	151	LYS	1	0.928	0.973	51.205	-6.034	-6.034	0.000	0.000	0.000	0.000
147	A	152	ILE	0	0.001	0.003	51.545	0.146	0.146	0.000	0.000	0.000	0.000
148	A	153	LEU	0	0.014	0.016	52.798	0.030	0.030	0.000	0.000	0.000	0.000
149	A	154	MET	0	-0.060	-0.023	49.274	0.082	0.082	0.000	0.000	0.000	0.000
150	A	155	ALA	0	0.005	0.000	47.994	0.143	0.143	0.000	0.000	0.000	0.000
151	A	156	GLY	0	0.038	0.014	48.236	0.097	0.097	0.000	0.000	0.000	0.000
152	A	157	VAL	0	-0.004	0.002	47.535	0.039	0.039	0.000	0.000	0.000	0.000
153	A	158	LYS	1	0.916	0.964	42.408	-7.408	-7.408	0.000	0.000	0.000	0.000
154	A	159	ASN	0	0.020	0.019	44.365	0.312	0.312	0.000	0.000	0.000	0.000
155	A	160	PHE	0	0.009	0.003	45.828	0.055	0.055	0.000	0.000	0.000	0.000
156	A	161	PHE	0	-0.025	-0.035	42.740	0.038	0.038	0.000	0.000	0.000	0.000
157	A	162	ASN	0	-0.037	-0.021	39.657	0.070	0.070	0.000	0.000	0.000	0.000
158	A	163	LYS	1	0.880	0.932	41.671	-6.301	-6.301	0.000	0.000	0.000	0.000
159	A	164	MET	0	-0.008	0.042	43.266	-0.016	-0.016	0.000	0.000	0.000	0.000
160	A	165	PHE	0	-0.089	-0.042	36.587	0.119	0.119	0.000	0.000	0.000	0.000
161	A	166	THR	0	-0.068	-0.050	38.464	0.165	0.165	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.034	0.005	40.628	-0.029	-0.029	0.000	0.000	0.000	0.000
163	A	168	HIS	0	-0.003	0.003	37.320	0.379	0.379	0.000	0.000	0.000	0.000
164	A	169	VAL	0	0.009	0.001	35.709	-0.177	-0.177	0.000	0.000	0.000	0.000
165	A	170	VAL	0	-0.004	-0.003	38.830	-0.054	-0.054	0.000	0.000	0.000	0.000
166	A	171	ASN	0	-0.038	-0.025	38.919	0.115	0.115	0.000	0.000	0.000	0.000
167	A	172	ASP	-1	-0.900	-0.946	39.655	7.377	7.377	0.000	0.000	0.000	0.000
168	A	173	HIS	0	-0.024	-0.024	36.310	0.012	0.012	0.000	0.000	0.000	0.000
169	A	174	GLY	0	-0.005	0.000	41.928	-0.048	-0.048	0.000	0.000	0.000	0.000
170	A	175	LYS	1	0.907	0.970	37.048	-8.064	-8.064	0.000	0.000	0.000	0.000
171	A	176	PRO	0	0.043	0.013	43.252	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	177	SER	0	0.039	0.023	42.760	0.121	0.121	0.000	0.000	0.000	0.000
173	A	178	SER	0	0.008	0.007	43.978	0.018	0.018	0.000	0.000	0.000	0.000
174	A	179	ILE	0	-0.005	0.020	47.001	-0.045	-0.045	0.000	0.000	0.000	0.000
175	A	180	GLU	-1	-0.928	-0.963	49.423	5.769	5.769	0.000	0.000	0.000	0.000
176	A	181	ILE	0	0.013	0.006	53.032	-0.039	-0.039	0.000	0.000	0.000	0.000
177	A	182	LYS	1	0.889	0.953	55.961	-5.091	-5.091	0.000	0.000	0.000	0.000
178	A	183	LEU	0	0.020	0.007	58.509	-0.035	-0.035	0.000	0.000	0.000	0.000
179	A	184	THR	0	0.033	-0.004	61.957	-0.035	-0.035	0.000	0.000	0.000	0.000
180	A	185	GLY	0	-0.020	0.004	64.981	0.005	0.005	0.000	0.000	0.000	0.000
181	A	186	GLN	0	0.006	-0.013	59.606	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	187	GLN	0	-0.033	-0.008	56.644	-0.039	-0.039	0.000	0.000	0.000	0.000
183	A	188	ILE	0	0.003	0.010	52.799	0.015	0.015	0.000	0.000	0.000	0.000
184	A	189	ILE	0	0.025	0.018	49.829	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	190	ILE	0	-0.007	-0.002	45.867	0.054	0.054	0.000	0.000	0.000	0.000
186	A	191	THR	0	0.011	-0.026	44.111	0.005	0.005	0.000	0.000	0.000	0.000
187	A	192	ARG	1	0.832	0.937	35.540	-8.180	-8.180	0.000	0.000	0.000	0.000
188	A	193	VAL	0	-0.014	-0.018	39.779	0.033	0.033	0.000	0.000	0.000	0.000
189	A	194	ASN	0	0.044	-0.003	34.505	0.130	0.130	0.000	0.000	0.000	0.000
190	A	195	MET	0	-0.016	-0.005	35.243	0.099	0.099	0.000	0.000	0.000	0.000
191	A	196	GLY	0	0.011	0.007	37.139	0.021	0.021	0.000	0.000	0.000	0.000
192	A	197	PHE	0	0.002	0.009	39.364	-0.043	-0.043	0.000	0.000	0.000	0.000
193	A	198	LEU	0	-0.008	-0.014	42.933	-0.058	-0.058	0.000	0.000	0.000	0.000
194	A	199	VAL	0	-0.002	0.016	45.704	-0.069	-0.069	0.000	0.000	0.000	0.000
195	A	200	GLU	-1	-0.824	-0.934	48.994	5.942	5.942	0.000	0.000	0.000	0.000
196	A	201	VAL	0	0.013	-0.002	52.133	-0.036	-0.036	0.000	0.000	0.000	0.000
197	A	202	ARG	1	0.874	0.938	53.510	-5.707	-5.707	0.000	0.000	0.000	0.000
198	A	203	ARG	1	0.960	0.975	58.571	-5.157	-5.157	0.000	0.000	0.000	0.000
199	A	204	ILE	0	0.028	0.018	62.280	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	216	SER	0	0.019	-0.010	66.829	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	217	GLU	-1	-0.874	-0.936	61.002	5.158	5.158	0.000	0.000	0.000	0.000
202	A	218	SER	0	-0.038	0.008	60.928	0.059	0.059	0.000	0.000	0.000	0.000
203	A	219	VAL	0	-0.002	0.000	54.779	0.007	0.007	0.000	0.000	0.000	0.000
204	A	220	VAL	0	0.015	0.013	54.513	0.004	0.004	0.000	0.000	0.000	0.000
205	A	221	PHE	0	0.012	0.000	48.240	0.037	0.037	0.000	0.000	0.000	0.000
206	A	222	GLY	0	0.046	0.025	48.513	-0.031	-0.031	0.000	0.000	0.000	0.000
207	A	223	LEU	0	-0.025	-0.008	40.587	0.014	0.014	0.000	0.000	0.000	0.000
208	A	224	VAL	0	-0.004	0.006	42.726	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	225	ALA	0	0.027	0.008	38.320	0.097	0.097	0.000	0.000	0.000	0.000
210	A	226	GLU	-1	-0.744	-0.886	34.841	8.803	8.803	0.000	0.000	0.000	0.000
211	A	227	ALA	0	-0.003	-0.010	35.293	0.019	0.019	0.000	0.000	0.000	0.000
212	A	228	VAL	0	-0.004	0.006	36.803	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	229	LEU	0	0.020	-0.002	40.104	-0.096	-0.096	0.000	0.000	0.000	0.000
214	A	230	ARG	1	0.895	0.943	33.775	-9.095	-9.095	0.000	0.000	0.000	0.000
215	A	231	GLU	-1	-0.849	-0.894	37.077	8.348	8.348	0.000	0.000	0.000	0.000
216	A	232	HIS	0	-0.076	-0.043	37.981	-0.076	-0.076	0.000	0.000	0.000	0.000
217	A	233	SER	0	-0.015	-0.034	38.011	-0.149	-0.149	0.000	0.000	0.000	0.000
218	A	234	GLN	0	0.002	0.003	36.069	-0.069	-0.069	0.000	0.000	0.000	0.000
219	A	235	MET	0	-0.013	-0.017	39.514	-0.121	-0.121	0.000	0.000	0.000	0.000
220	A	236	GLU	-1	-0.885	-0.935	37.028	8.312	8.312	0.000	0.000	0.000	0.000
221	A	237	LYS	1	0.898	0.955	39.470	-7.994	-7.994	0.000	0.000	0.000	0.000
222	A	238	GLY	0	0.034	0.017	35.423	0.034	0.034	0.000	0.000	0.000	0.000
223	A	239	GLN	0	-0.052	-0.055	32.025	-0.092	-0.092	0.000	0.000	0.000	0.000
224	A	240	PRO	0	0.026	0.015	35.120	0.082	0.082	0.000	0.000	0.000	0.000
225	A	241	LEU	0	-0.015	0.022	29.418	0.029	0.029	0.000	0.000	0.000	0.000

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