FMO DATABASE

FMODB ID: 9G3L2

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	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	225
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2718109.222038
FMO2-HF: Nuclear repulsion	2628661.231222
FMO2-HF: Total energy	-89447.990816
FMO2-MP2: Total energy	-89709.933235

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.
-48.283	-45.836	-0.025	-1.293	-1.13	0.007

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 : -0.969 / q_NPA : -0.973

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	0.806	0.881	3.826	-26.102	-23.655	-0.025	-1.293	-1.130	0.007
4	A	1	MET	0	0.007	0.011	7.083	-2.221	-2.221	0.000	0.000	0.000	0.000
5	A	2	ALA	0	-0.004	-0.005	9.982	0.037	0.037	0.000	0.000	0.000	0.000
6	A	3	GLU	-1	-0.833	-0.898	13.039	21.815	21.815	0.000	0.000	0.000	0.000
7	A	4	LEU	0	-0.004	-0.004	15.970	-0.531	-0.531	0.000	0.000	0.000	0.000
8	A	5	SER	0	0.019	-0.001	18.343	-0.028	-0.028	0.000	0.000	0.000	0.000
9	A	6	THR	0	0.036	0.012	20.452	-0.198	-0.198	0.000	0.000	0.000	0.000
10	A	7	ARG	1	0.910	0.948	16.392	-17.724	-17.724	0.000	0.000	0.000	0.000
11	A	8	TYR	0	0.029	0.018	21.031	0.343	0.343	0.000	0.000	0.000	0.000
12	A	9	ASN	0	-0.024	-0.004	25.531	-0.368	-0.368	0.000	0.000	0.000	0.000
13	A	10	LEU	0	-0.014	-0.003	28.264	0.020	0.020	0.000	0.000	0.000	0.000
14	A	11	PRO	0	0.022	0.021	31.358	-0.139	-0.139	0.000	0.000	0.000	0.000
15	A	20	ASN	0	0.062	0.040	52.240	0.022	0.022	0.000	0.000	0.000	0.000
16	A	21	LEU	0	-0.076	-0.036	51.923	0.045	0.045	0.000	0.000	0.000	0.000
17	A	22	ASP	-1	-0.782	-0.893	55.836	5.360	5.360	0.000	0.000	0.000	0.000
18	A	23	LEU	0	0.070	0.056	58.282	0.070	0.070	0.000	0.000	0.000	0.000
19	A	24	ASN	0	0.023	0.016	59.685	0.102	0.102	0.000	0.000	0.000	0.000
20	A	25	SER	0	-0.042	-0.043	54.757	0.076	0.076	0.000	0.000	0.000	0.000
21	A	26	THR	0	-0.029	-0.024	54.855	0.095	0.095	0.000	0.000	0.000	0.000
22	A	27	ALA	0	-0.011	0.011	56.642	0.003	0.003	0.000	0.000	0.000	0.000
23	A	28	ARG	1	0.898	0.933	56.306	-5.575	-5.575	0.000	0.000	0.000	0.000
24	A	29	TRP	0	0.013	-0.005	49.491	0.085	0.085	0.000	0.000	0.000	0.000
25	A	30	ILE	0	0.011	-0.005	53.448	-0.077	-0.077	0.000	0.000	0.000	0.000
26	A	31	LYS	1	0.830	0.913	49.265	-6.102	-6.102	0.000	0.000	0.000	0.000
27	A	32	GLU	-1	-0.786	-0.869	48.489	6.488	6.488	0.000	0.000	0.000	0.000
28	A	33	PRO	0	-0.002	-0.003	47.450	0.121	0.121	0.000	0.000	0.000	0.000
29	A	34	SER	0	-0.011	-0.014	42.897	0.028	0.028	0.000	0.000	0.000	0.000
30	A	35	VAL	0	0.036	0.010	38.989	-0.027	-0.027	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.039	0.018	38.834	0.241	0.241	0.000	0.000	0.000	0.000
32	A	37	GLY	0	-0.046	-0.024	39.674	0.017	0.017	0.000	0.000	0.000	0.000
33	A	38	TRP	0	-0.006	-0.002	43.134	-0.133	-0.133	0.000	0.000	0.000	0.000
34	A	39	THR	0	-0.025	-0.004	44.004	0.254	0.254	0.000	0.000	0.000	0.000
35	A	40	VAL	0	0.009	0.010	46.043	-0.167	-0.167	0.000	0.000	0.000	0.000
36	A	41	LYS	1	0.791	0.886	47.664	-6.550	-6.550	0.000	0.000	0.000	0.000
37	A	42	TRP	0	0.010	-0.006	49.733	-0.102	-0.102	0.000	0.000	0.000	0.000
38	A	43	GLY	0	0.039	-0.002	50.368	0.105	0.105	0.000	0.000	0.000	0.000
39	A	44	ASN	0	-0.038	-0.037	47.746	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	45	PHE	0	-0.006	0.015	45.042	0.174	0.174	0.000	0.000	0.000	0.000
41	A	46	VAL	0	-0.009	-0.020	43.709	-0.140	-0.140	0.000	0.000	0.000	0.000
42	A	47	PHE	0	0.008	0.011	43.151	0.192	0.192	0.000	0.000	0.000	0.000
43	A	48	HIS	0	0.003	-0.010	40.045	-0.186	-0.186	0.000	0.000	0.000	0.000
44	A	49	ILE	0	-0.027	-0.018	41.238	0.082	0.082	0.000	0.000	0.000	0.000
45	A	50	PRO	0	0.004	0.014	38.448	-0.052	-0.052	0.000	0.000	0.000	0.000
46	A	51	ASN	0	0.014	-0.012	40.570	-0.038	-0.038	0.000	0.000	0.000	0.000
47	A	52	THR	0	0.009	0.013	36.752	-0.127	-0.127	0.000	0.000	0.000	0.000
48	A	53	GLY	0	0.032	0.018	39.063	-0.057	-0.057	0.000	0.000	0.000	0.000
49	A	54	MET	0	-0.011	-0.003	39.902	-0.082	-0.082	0.000	0.000	0.000	0.000
50	A	55	THR	0	0.022	0.002	41.331	-0.199	-0.199	0.000	0.000	0.000	0.000
51	A	56	LEU	0	0.032	0.032	39.216	-0.125	-0.125	0.000	0.000	0.000	0.000
52	A	57	LEU	0	0.023	0.009	42.946	-0.102	-0.102	0.000	0.000	0.000	0.000
53	A	58	HIS	0	0.060	0.024	45.981	-0.167	-0.167	0.000	0.000	0.000	0.000
54	A	59	HIS	0	-0.033	-0.004	44.479	-0.128	-0.128	0.000	0.000	0.000	0.000
55	A	60	LEU	0	-0.004	0.002	42.910	-0.087	-0.087	0.000	0.000	0.000	0.000
56	A	61	LYS	1	0.812	0.917	46.839	-5.715	-5.715	0.000	0.000	0.000	0.000
57	A	62	SER	0	-0.033	-0.025	49.960	-0.158	-0.158	0.000	0.000	0.000	0.000
58	A	63	ASN	0	-0.034	-0.013	48.839	0.011	0.011	0.000	0.000	0.000	0.000
59	A	64	PHE	0	0.012	0.026	46.861	0.028	0.028	0.000	0.000	0.000	0.000
60	A	65	VAL	0	-0.031	-0.027	43.074	0.159	0.159	0.000	0.000	0.000	0.000
61	A	66	VAL	0	0.071	0.041	38.781	-0.143	-0.143	0.000	0.000	0.000	0.000
62	A	67	PRO	0	0.033	-0.013	41.930	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	68	GLU	-1	-0.859	-0.913	36.821	7.908	7.908	0.000	0.000	0.000	0.000
64	A	69	TRP	0	0.006	-0.012	37.212	-0.074	-0.074	0.000	0.000	0.000	0.000
65	A	70	GLN	0	-0.003	-0.007	42.231	-0.193	-0.193	0.000	0.000	0.000	0.000
66	A	71	GLN	0	-0.010	0.005	39.211	-0.184	-0.184	0.000	0.000	0.000	0.000
67	A	72	THR	0	0.036	0.016	41.141	-0.094	-0.094	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.825	0.891	44.045	-6.285	-6.285	0.000	0.000	0.000	0.000
69	A	74	ASN	0	0.016	0.011	47.236	-0.260	-0.260	0.000	0.000	0.000	0.000
70	A	75	LEU	0	0.012	0.018	43.701	-0.121	-0.121	0.000	0.000	0.000	0.000
71	A	76	PHE	0	0.033	0.014	43.476	-0.055	-0.055	0.000	0.000	0.000	0.000
72	A	77	SER	0	0.021	0.010	48.686	-0.077	-0.077	0.000	0.000	0.000	0.000
73	A	78	HIS	0	-0.039	-0.025	51.718	-0.031	-0.031	0.000	0.000	0.000	0.000
74	A	79	LEU	0	0.013	0.020	48.561	-0.078	-0.078	0.000	0.000	0.000	0.000
75	A	80	PHE	0	-0.007	-0.015	45.829	-0.051	-0.051	0.000	0.000	0.000	0.000
76	A	81	LYS	1	0.878	0.939	50.789	-5.869	-5.869	0.000	0.000	0.000	0.000
77	A	82	ASN	0	0.036	0.030	53.638	-0.201	-0.201	0.000	0.000	0.000	0.000
78	A	83	PRO	0	0.014	-0.006	56.525	0.039	0.039	0.000	0.000	0.000	0.000
79	A	84	LYS	1	0.836	0.920	58.554	-5.082	-5.082	0.000	0.000	0.000	0.000
80	A	85	SER	0	-0.024	-0.001	53.931	-0.041	-0.041	0.000	0.000	0.000	0.000
81	A	86	THR	0	-0.031	-0.031	55.711	-0.035	-0.035	0.000	0.000	0.000	0.000
82	A	87	ILE	0	-0.004	0.010	49.508	0.045	0.045	0.000	0.000	0.000	0.000
83	A	88	ILE	0	-0.011	-0.011	51.251	-0.088	-0.088	0.000	0.000	0.000	0.000
84	A	89	GLU	-1	-0.788	-0.890	48.723	6.346	6.346	0.000	0.000	0.000	0.000
85	A	90	PRO	0	0.060	0.014	44.525	-0.085	-0.085	0.000	0.000	0.000	0.000
86	A	91	PHE	0	0.012	0.008	46.931	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	92	LEU	0	0.002	0.001	49.254	-0.077	-0.077	0.000	0.000	0.000	0.000
88	A	93	ALA	0	0.006	0.005	47.876	-0.064	-0.064	0.000	0.000	0.000	0.000
89	A	94	LEU	0	0.015	0.001	45.664	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	95	ARG	1	0.774	0.912	48.711	-5.537	-5.537	0.000	0.000	0.000	0.000
91	A	96	ILE	0	0.037	0.017	52.229	-0.053	-0.053	0.000	0.000	0.000	0.000
92	A	97	LEU	0	-0.006	-0.004	45.718	-0.041	-0.041	0.000	0.000	0.000	0.000
93	A	98	LEU	0	0.010	0.008	49.948	0.018	0.018	0.000	0.000	0.000	0.000
94	A	99	GLY	0	0.062	0.011	51.334	-0.065	-0.065	0.000	0.000	0.000	0.000
95	A	100	VAL	0	-0.040	-0.011	52.081	-0.110	-0.110	0.000	0.000	0.000	0.000
96	A	101	ALA	0	0.018	0.021	50.146	-0.041	-0.041	0.000	0.000	0.000	0.000
97	A	102	LEU	0	-0.046	-0.020	51.966	-0.033	-0.033	0.000	0.000	0.000	0.000
98	A	103	LYS	1	0.795	0.881	55.254	-5.337	-5.337	0.000	0.000	0.000	0.000
99	A	104	ASP	-1	-0.796	-0.867	50.892	6.099	6.099	0.000	0.000	0.000	0.000
100	A	105	GLN	0	0.009	-0.004	54.254	-0.069	-0.069	0.000	0.000	0.000	0.000
101	A	106	GLU	-1	-0.784	-0.885	50.117	6.236	6.236	0.000	0.000	0.000	0.000
102	A	107	LEU	0	-0.021	0.013	52.979	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	108	GLN	0	-0.003	-0.012	54.519	-0.139	-0.139	0.000	0.000	0.000	0.000
104	A	109	GLN	0	-0.046	-0.023	56.533	-0.067	-0.067	0.000	0.000	0.000	0.000
105	A	110	SER	0	-0.067	-0.040	55.510	-0.035	-0.035	0.000	0.000	0.000	0.000
106	A	111	LEU	0	-0.010	0.011	57.039	-0.025	-0.025	0.000	0.000	0.000	0.000
107	A	112	ILE	0	0.057	0.030	60.125	-0.067	-0.067	0.000	0.000	0.000	0.000
108	A	113	PRO	0	0.053	-0.001	63.837	0.020	0.020	0.000	0.000	0.000	0.000
109	A	114	GLY	0	0.003	0.002	66.315	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	115	PHE	0	0.026	0.007	58.252	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	116	ARG	1	0.887	0.946	61.730	-5.092	-5.092	0.000	0.000	0.000	0.000
112	A	117	SER	0	0.030	0.020	63.083	0.056	0.056	0.000	0.000	0.000	0.000
113	A	118	ILE	0	0.018	0.007	62.168	0.005	0.005	0.000	0.000	0.000	0.000
114	A	119	VAL	0	0.026	0.008	57.659	0.041	0.041	0.000	0.000	0.000	0.000
115	A	120	HIS	0	-0.020	-0.005	59.801	0.121	0.121	0.000	0.000	0.000	0.000
116	A	121	MET	0	-0.016	-0.012	62.080	-0.018	-0.018	0.000	0.000	0.000	0.000
117	A	122	LEU	0	-0.024	-0.005	58.441	0.013	0.013	0.000	0.000	0.000	0.000
118	A	123	SER	0	-0.029	-0.022	57.628	0.027	0.027	0.000	0.000	0.000	0.000
119	A	124	GLU	-1	-0.782	-0.903	58.778	5.003	5.003	0.000	0.000	0.000	0.000
120	A	125	TRP	0	-0.028	-0.006	57.598	0.026	0.026	0.000	0.000	0.000	0.000
121	A	126	LEU	0	-0.030	-0.007	54.326	0.031	0.031	0.000	0.000	0.000	0.000
122	A	127	LEU	0	-0.032	-0.014	55.608	0.074	0.074	0.000	0.000	0.000	0.000
123	A	128	LEU	0	-0.074	-0.035	58.327	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	129	GLU	-1	-0.803	-0.879	60.350	4.936	4.936	0.000	0.000	0.000	0.000
125	A	130	VAL	0	-0.051	-0.030	57.889	0.116	0.116	0.000	0.000	0.000	0.000
126	A	131	THR	0	-0.027	-0.014	59.127	0.076	0.076	0.000	0.000	0.000	0.000
127	A	132	SER	0	0.016	0.005	58.024	0.031	0.031	0.000	0.000	0.000	0.000
128	A	133	ALA	0	-0.026	-0.018	58.395	0.094	0.094	0.000	0.000	0.000	0.000
129	A	134	ILE	0	0.006	0.020	60.870	-0.066	-0.066	0.000	0.000	0.000	0.000
130	A	135	HIS	0	0.006	0.002	63.459	0.085	0.085	0.000	0.000	0.000	0.000
131	A	136	ILE	0	0.013	0.000	63.809	-0.034	-0.034	0.000	0.000	0.000	0.000
132	A	137	SER	0	0.010	0.001	67.834	0.018	0.018	0.000	0.000	0.000	0.000
133	A	138	PRO	0	0.056	0.015	70.710	0.002	0.002	0.000	0.000	0.000	0.000
134	A	139	ASN	0	0.004	0.005	71.732	0.042	0.042	0.000	0.000	0.000	0.000
135	A	140	LEU	0	0.013	0.005	69.691	-0.027	-0.027	0.000	0.000	0.000	0.000
136	A	141	LEU	0	-0.063	-0.019	66.380	0.055	0.055	0.000	0.000	0.000	0.000
137	A	142	GLY	0	-0.003	0.004	69.611	-0.035	-0.035	0.000	0.000	0.000	0.000
138	A	143	ILE	0	-0.042	-0.018	65.728	-0.032	-0.032	0.000	0.000	0.000	0.000
139	A	144	TYR	0	0.027	0.012	66.980	0.045	0.045	0.000	0.000	0.000	0.000
140	A	145	LEU	0	0.007	-0.004	62.357	0.035	0.035	0.000	0.000	0.000	0.000
141	A	146	THR	0	0.023	-0.010	59.913	0.034	0.034	0.000	0.000	0.000	0.000
142	A	147	SER	0	0.069	0.004	56.313	0.095	0.095	0.000	0.000	0.000	0.000
143	A	148	ASP	-1	-0.854	-0.909	55.647	5.818	5.818	0.000	0.000	0.000	0.000
144	A	149	MET	0	0.003	0.029	55.949	0.059	0.059	0.000	0.000	0.000	0.000
145	A	150	PHE	0	0.053	0.026	55.481	0.047	0.047	0.000	0.000	0.000	0.000
146	A	151	LYS	1	0.832	0.900	51.847	-5.869	-5.869	0.000	0.000	0.000	0.000
147	A	152	ILE	0	0.002	0.000	51.468	0.129	0.129	0.000	0.000	0.000	0.000
148	A	153	LEU	0	0.007	0.019	52.589	0.046	0.046	0.000	0.000	0.000	0.000
149	A	154	MET	0	-0.047	-0.002	48.999	0.079	0.079	0.000	0.000	0.000	0.000
150	A	155	ALA	0	0.010	0.006	47.869	0.135	0.135	0.000	0.000	0.000	0.000
151	A	156	GLY	0	0.023	0.011	48.145	0.095	0.095	0.000	0.000	0.000	0.000
152	A	157	VAL	0	0.003	0.000	47.891	0.037	0.037	0.000	0.000	0.000	0.000
153	A	158	LYS	1	0.833	0.912	42.036	-7.408	-7.408	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.005	-0.002	44.527	0.261	0.261	0.000	0.000	0.000	0.000
155	A	160	PHE	0	0.006	0.003	45.804	0.074	0.074	0.000	0.000	0.000	0.000
156	A	161	PHE	0	-0.020	-0.028	42.855	0.055	0.055	0.000	0.000	0.000	0.000
157	A	162	ASN	0	-0.036	-0.024	39.440	0.079	0.079	0.000	0.000	0.000	0.000
158	A	163	LYS	1	0.812	0.886	41.531	-6.268	-6.268	0.000	0.000	0.000	0.000
159	A	164	MET	0	-0.017	0.021	43.369	0.002	0.002	0.000	0.000	0.000	0.000
160	A	165	PHE	0	-0.068	-0.032	36.584	0.132	0.132	0.000	0.000	0.000	0.000
161	A	166	THR	0	-0.048	-0.026	38.251	0.189	0.189	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.054	-0.001	40.336	0.001	0.001	0.000	0.000	0.000	0.000
163	A	168	HIS	0	-0.014	-0.005	37.721	0.348	0.348	0.000	0.000	0.000	0.000
164	A	169	VAL	0	-0.006	0.001	36.020	-0.163	-0.163	0.000	0.000	0.000	0.000
165	A	170	VAL	0	0.001	-0.007	38.888	-0.051	-0.051	0.000	0.000	0.000	0.000
166	A	171	ASN	0	-0.068	-0.048	39.122	0.119	0.119	0.000	0.000	0.000	0.000
167	A	172	ASP	-1	-0.841	-0.921	38.943	7.422	7.422	0.000	0.000	0.000	0.000
168	A	173	HIS	0	-0.005	-0.003	36.472	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	174	GLY	0	0.016	0.014	41.996	-0.052	-0.052	0.000	0.000	0.000	0.000
170	A	175	LYS	1	0.849	0.936	37.081	-7.937	-7.937	0.000	0.000	0.000	0.000
171	A	176	PRO	0	0.048	0.015	42.959	0.024	0.024	0.000	0.000	0.000	0.000
172	A	177	SER	0	0.061	0.034	42.448	0.136	0.136	0.000	0.000	0.000	0.000
173	A	178	SER	0	-0.012	-0.011	43.613	0.091	0.091	0.000	0.000	0.000	0.000
174	A	179	ILE	0	0.009	0.023	46.776	-0.032	-0.032	0.000	0.000	0.000	0.000
175	A	180	GLU	-1	-0.864	-0.932	49.272	5.719	5.719	0.000	0.000	0.000	0.000
176	A	181	ILE	0	-0.002	0.001	52.909	-0.028	-0.028	0.000	0.000	0.000	0.000
177	A	182	LYS	1	0.856	0.928	56.018	-5.045	-5.045	0.000	0.000	0.000	0.000
178	A	183	LEU	0	0.036	0.013	58.588	-0.026	-0.026	0.000	0.000	0.000	0.000
179	A	184	THR	0	0.042	-0.002	62.122	-0.026	-0.026	0.000	0.000	0.000	0.000
180	A	185	GLY	0	-0.005	0.009	64.819	0.021	0.021	0.000	0.000	0.000	0.000
181	A	186	GLN	0	-0.007	-0.005	58.585	-0.045	-0.045	0.000	0.000	0.000	0.000
182	A	187	GLN	0	-0.051	-0.029	56.231	-0.110	-0.110	0.000	0.000	0.000	0.000
183	A	188	ILE	0	-0.015	-0.002	52.680	0.003	0.003	0.000	0.000	0.000	0.000
184	A	189	ILE	0	0.005	0.013	49.740	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	190	ILE	0	-0.014	-0.005	45.921	0.044	0.044	0.000	0.000	0.000	0.000
186	A	191	THR	0	0.002	-0.011	44.126	-0.014	-0.014	0.000	0.000	0.000	0.000
187	A	192	ARG	1	0.808	0.897	35.953	-8.088	-8.088	0.000	0.000	0.000	0.000
188	A	193	VAL	0	0.013	-0.011	39.413	-0.016	-0.016	0.000	0.000	0.000	0.000
189	A	194	ASN	0	0.041	0.001	34.198	0.075	0.075	0.000	0.000	0.000	0.000
190	A	195	MET	0	-0.019	-0.005	34.578	0.134	0.134	0.000	0.000	0.000	0.000
191	A	196	GLY	0	-0.009	-0.004	36.906	0.018	0.018	0.000	0.000	0.000	0.000
192	A	197	PHE	0	0.017	0.013	39.198	-0.020	-0.020	0.000	0.000	0.000	0.000
193	A	198	LEU	0	-0.004	0.003	42.761	-0.062	-0.062	0.000	0.000	0.000	0.000
194	A	199	VAL	0	-0.013	-0.001	45.247	-0.052	-0.052	0.000	0.000	0.000	0.000
195	A	200	GLU	-1	-0.777	-0.874	48.711	5.854	5.854	0.000	0.000	0.000	0.000
196	A	201	VAL	0	0.021	0.008	52.037	-0.025	-0.025	0.000	0.000	0.000	0.000
197	A	202	ARG	1	0.823	0.886	52.930	-5.724	-5.724	0.000	0.000	0.000	0.000
198	A	203	ARG	1	0.967	0.976	58.319	-5.146	-5.146	0.000	0.000	0.000	0.000
199	A	204	ILE	0	-0.020	-0.020	62.074	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	216	SER	0	0.026	0.004	66.946	0.000	0.000	0.000	0.000	0.000	0.000
201	A	217	GLU	-1	-0.796	-0.879	59.855	5.179	5.179	0.000	0.000	0.000	0.000
202	A	218	SER	0	-0.053	-0.014	60.597	0.023	0.023	0.000	0.000	0.000	0.000
203	A	219	VAL	0	0.011	0.011	54.668	0.007	0.007	0.000	0.000	0.000	0.000
204	A	220	VAL	0	0.009	0.009	54.696	0.001	0.001	0.000	0.000	0.000	0.000
205	A	221	PHE	0	0.014	-0.003	48.432	0.040	0.040	0.000	0.000	0.000	0.000
206	A	222	GLY	0	0.050	0.022	48.303	-0.030	-0.030	0.000	0.000	0.000	0.000
207	A	223	LEU	0	-0.032	-0.010	40.485	0.013	0.013	0.000	0.000	0.000	0.000
208	A	224	VAL	0	0.014	0.016	42.746	0.032	0.032	0.000	0.000	0.000	0.000
209	A	225	ALA	0	0.026	0.009	38.534	0.106	0.106	0.000	0.000	0.000	0.000
210	A	226	GLU	-1	-0.733	-0.858	34.816	8.740	8.740	0.000	0.000	0.000	0.000
211	A	227	ALA	0	0.003	-0.001	35.331	-0.021	-0.021	0.000	0.000	0.000	0.000
212	A	228	VAL	0	-0.016	-0.001	36.820	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	229	LEU	0	0.018	0.003	40.029	-0.131	-0.131	0.000	0.000	0.000	0.000
214	A	230	ARG	1	0.859	0.908	33.007	-9.053	-9.053	0.000	0.000	0.000	0.000
215	A	231	GLU	-1	-0.804	-0.871	36.856	8.129	8.129	0.000	0.000	0.000	0.000
216	A	232	HIS	0	-0.039	-0.026	37.798	-0.061	-0.061	0.000	0.000	0.000	0.000
217	A	233	SER	0	-0.024	-0.009	37.484	-0.134	-0.134	0.000	0.000	0.000	0.000
218	A	234	GLN	0	-0.012	-0.001	36.112	-0.163	-0.163	0.000	0.000	0.000	0.000
219	A	235	MET	0	0.010	0.002	39.469	-0.172	-0.172	0.000	0.000	0.000	0.000
220	A	236	GLU	-1	-0.828	-0.908	36.972	8.278	8.278	0.000	0.000	0.000	0.000
221	A	237	LYS	1	0.804	0.901	39.129	-8.137	-8.137	0.000	0.000	0.000	0.000
222	A	238	GLY	0	0.036	0.016	35.735	0.031	0.031	0.000	0.000	0.000	0.000
223	A	239	GLN	0	-0.029	-0.033	31.842	-0.247	-0.247	0.000	0.000	0.000	0.000
224	A	240	PRO	0	0.053	0.024	35.217	0.079	0.079	0.000	0.000	0.000	0.000
225	A	241	LEU	0	-0.023	0.012	29.555	0.035	0.035	0.000	0.000	0.000	0.000

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