FMO DATABASE

FMODB ID: RY5V8

Calculation Name: 3JUY-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3JUY

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-26

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	238
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3012626.378042
FMO2-HF: Nuclear repulsion	2919151.870606
FMO2-HF: Total energy	-93474.507436
FMO2-MP2: Total energy	-93747.645046

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(B:1:GLN)

Summations of interaction energy for fragment #1(B:1:GLN)

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.
-4.752	-0.86	0.814	-2.07	-2.638	-0.012

Interaction energy analysis for fragmet #1(B:1:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.015

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	B	3	GLN	0	0.015	0.003	2.625	-3.933	-0.531	0.810	-1.909	-2.304	-0.012
4	B	4	LEU	0	0.011	0.009	4.594	0.459	0.549	-0.001	-0.014	-0.075	0.000
5	B	5	VAL	0	-0.027	-0.020	8.328	0.336	0.336	0.000	0.000	0.000	0.000
6	B	6	GLN	0	-0.003	-0.017	10.786	-0.136	-0.136	0.000	0.000	0.000	0.000
7	B	7	SER	0	0.033	0.028	14.393	0.072	0.072	0.000	0.000	0.000	0.000
8	B	8	GLY	0	0.016	0.008	17.609	0.021	0.021	0.000	0.000	0.000	0.000
9	B	9	ALA	0	-0.005	-0.005	19.994	-0.041	-0.041	0.000	0.000	0.000	0.000
10	B	10	GLU	-1	-0.805	-0.909	21.950	-0.111	-0.111	0.000	0.000	0.000	0.000
11	B	11	VAL	0	0.000	0.007	25.612	-0.008	-0.008	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.745	0.876	27.311	0.138	0.138	0.000	0.000	0.000	0.000
13	B	13	LYS	1	0.991	1.002	31.259	0.082	0.082	0.000	0.000	0.000	0.000
14	B	14	PRO	0	0.039	0.015	34.175	-0.010	-0.010	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.015	-0.001	35.940	0.006	0.006	0.000	0.000	0.000	0.000
16	B	16	ALA	0	-0.024	-0.010	33.024	-0.005	-0.005	0.000	0.000	0.000	0.000
17	B	17	SER	0	-0.014	-0.025	29.610	-0.003	-0.003	0.000	0.000	0.000	0.000
18	B	18	VAL	0	-0.022	-0.022	24.204	0.019	0.019	0.000	0.000	0.000	0.000
19	B	19	LYS	1	0.926	0.958	23.440	0.232	0.232	0.000	0.000	0.000	0.000
20	B	20	VAL	0	-0.009	0.019	18.112	0.016	0.016	0.000	0.000	0.000	0.000
21	B	21	SER	0	0.028	0.002	17.803	-0.021	-0.021	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.015	-0.007	12.998	-0.028	-0.028	0.000	0.000	0.000	0.000
23	B	23	GLN	0	-0.021	0.015	11.719	0.009	0.009	0.000	0.000	0.000	0.000
24	B	24	ALA	0	-0.011	-0.006	9.454	-0.123	-0.123	0.000	0.000	0.000	0.000
25	B	25	SER	0	-0.022	-0.016	5.967	0.229	0.229	0.000	0.000	0.000	0.000
26	B	26	GLY	0	0.048	0.011	3.597	-1.357	-1.119	0.006	-0.131	-0.114	0.000
27	B	27	TYR	0	0.011	0.006	4.155	0.407	0.569	-0.001	-0.016	-0.145	0.000
28	B	28	ARG	1	0.921	0.955	7.509	0.875	0.875	0.000	0.000	0.000	0.000
29	B	29	PHE	0	0.078	0.025	11.150	0.060	0.060	0.000	0.000	0.000	0.000
30	B	30	SER	0	0.010	0.006	12.730	-0.018	-0.018	0.000	0.000	0.000	0.000
31	B	31	HIS	0	-0.024	-0.018	14.223	0.167	0.167	0.000	0.000	0.000	0.000
32	B	32	PHE	0	-0.004	0.011	11.682	-0.038	-0.038	0.000	0.000	0.000	0.000
33	B	33	THR	0	-0.035	-0.023	15.081	0.020	0.020	0.000	0.000	0.000	0.000
34	B	34	VAL	0	-0.016	-0.002	13.642	-0.149	-0.149	0.000	0.000	0.000	0.000
35	B	35	HIS	0	0.015	-0.012	15.692	0.197	0.197	0.000	0.000	0.000	0.000
36	B	36	TRP	0	-0.010	-0.010	16.484	-0.058	-0.058	0.000	0.000	0.000	0.000
37	B	37	VAL	0	-0.011	-0.009	17.933	0.042	0.042	0.000	0.000	0.000	0.000
38	B	38	ARG	1	0.791	0.887	19.477	0.282	0.282	0.000	0.000	0.000	0.000
39	B	39	GLN	0	-0.019	-0.006	20.447	-0.029	-0.029	0.000	0.000	0.000	0.000
40	B	40	ALA	0	0.033	0.025	22.613	0.023	0.023	0.000	0.000	0.000	0.000
41	B	41	PRO	0	0.018	-0.013	25.804	-0.007	-0.007	0.000	0.000	0.000	0.000
42	B	42	GLY	0	0.007	0.010	26.577	0.005	0.005	0.000	0.000	0.000	0.000
43	B	43	GLN	0	-0.047	-0.006	26.437	-0.005	-0.005	0.000	0.000	0.000	0.000
44	B	44	ARG	1	0.897	0.933	24.431	0.276	0.276	0.000	0.000	0.000	0.000
45	B	45	PHE	0	-0.016	0.005	17.111	0.002	0.002	0.000	0.000	0.000	0.000
46	B	46	GLU	-1	-0.765	-0.864	21.982	-0.274	-0.274	0.000	0.000	0.000	0.000
47	B	47	TRP	0	0.036	0.015	20.681	0.007	0.007	0.000	0.000	0.000	0.000
48	B	48	MET	0	-0.035	-0.023	22.352	0.042	0.042	0.000	0.000	0.000	0.000
49	B	49	GLY	0	0.058	0.007	22.462	0.045	0.045	0.000	0.000	0.000	0.000
50	B	50	TRP	0	-0.068	-0.016	19.733	-0.074	-0.074	0.000	0.000	0.000	0.000
51	B	51	ILE	0	0.001	0.001	19.036	0.069	0.069	0.000	0.000	0.000	0.000
52	B	52	ASN	0	0.057	0.033	18.956	-0.126	-0.126	0.000	0.000	0.000	0.000
53	B	53	PRO	0	0.002	-0.018	16.708	0.073	0.073	0.000	0.000	0.000	0.000
54	B	54	TYR	0	-0.040	0.004	19.545	0.039	0.039	0.000	0.000	0.000	0.000
55	B	55	ASN	0	0.011	-0.008	20.761	0.032	0.032	0.000	0.000	0.000	0.000
56	B	56	GLY	0	0.005	0.019	23.417	0.037	0.037	0.000	0.000	0.000	0.000
57	B	57	ASN	0	-0.024	-0.010	24.876	0.003	0.003	0.000	0.000	0.000	0.000
58	B	58	LYS	1	0.864	0.913	23.692	0.331	0.331	0.000	0.000	0.000	0.000
59	B	59	GLU	-1	-0.838	-0.900	24.492	-0.352	-0.352	0.000	0.000	0.000	0.000
60	B	60	PHE	0	-0.052	-0.040	25.106	-0.025	-0.025	0.000	0.000	0.000	0.000
61	B	61	SER	0	0.003	0.022	26.256	0.026	0.026	0.000	0.000	0.000	0.000
62	B	62	ALA	0	0.054	0.010	28.069	0.015	0.015	0.000	0.000	0.000	0.000
63	B	63	LYS	1	0.814	0.896	29.552	0.268	0.268	0.000	0.000	0.000	0.000
64	B	64	PHE	0	-0.023	-0.035	27.071	0.012	0.012	0.000	0.000	0.000	0.000
65	B	65	GLN	0	0.001	0.010	29.915	0.005	0.005	0.000	0.000	0.000	0.000
66	B	66	ASP	-1	-0.814	-0.880	31.244	-0.181	-0.181	0.000	0.000	0.000	0.000
67	B	67	ARG	1	0.728	0.828	30.780	0.215	0.215	0.000	0.000	0.000	0.000
68	B	68	VAL	0	-0.011	0.002	25.378	0.003	0.003	0.000	0.000	0.000	0.000
69	B	69	THR	0	0.006	0.004	26.811	-0.008	-0.008	0.000	0.000	0.000	0.000
70	B	70	PHE	0	0.040	0.030	21.904	-0.011	-0.011	0.000	0.000	0.000	0.000
71	B	71	THR	0	-0.019	-0.025	22.112	0.031	0.031	0.000	0.000	0.000	0.000
72	B	72	ALA	0	0.002	-0.013	19.179	-0.048	-0.048	0.000	0.000	0.000	0.000
73	B	73	ASP	-1	-0.787	-0.851	19.656	-0.359	-0.359	0.000	0.000	0.000	0.000
74	B	74	THR	0	-0.013	-0.031	17.500	-0.056	-0.056	0.000	0.000	0.000	0.000
75	B	75	SER	0	-0.104	-0.054	17.380	-0.015	-0.015	0.000	0.000	0.000	0.000
76	B	76	ALA	0	0.058	0.036	16.516	0.011	0.011	0.000	0.000	0.000	0.000
77	B	77	ASN	0	-0.013	0.001	11.260	-0.004	-0.004	0.000	0.000	0.000	0.000
78	B	78	THR	0	0.007	-0.009	13.666	-0.134	-0.134	0.000	0.000	0.000	0.000
79	B	79	ALA	0	0.006	0.015	15.487	0.074	0.074	0.000	0.000	0.000	0.000
80	B	80	TYR	0	-0.012	-0.032	17.314	0.029	0.029	0.000	0.000	0.000	0.000
81	B	81	MET	0	-0.031	0.007	19.952	0.000	0.000	0.000	0.000	0.000	0.000
82	B	82	GLU	-1	-0.838	-0.890	22.152	-0.191	-0.191	0.000	0.000	0.000	0.000
83	B	83	LEU	0	0.008	0.003	25.563	-0.008	-0.008	0.000	0.000	0.000	0.000
84	B	84	ARG	1	0.861	0.905	27.863	0.203	0.203	0.000	0.000	0.000	0.000
85	B	85	SER	0	0.012	0.006	31.558	-0.009	-0.009	0.000	0.000	0.000	0.000
86	B	86	LEU	0	-0.063	-0.017	28.596	-0.003	-0.003	0.000	0.000	0.000	0.000
87	B	87	ARG	1	0.999	1.005	32.581	0.185	0.185	0.000	0.000	0.000	0.000
88	B	88	SER	0	0.084	0.030	32.418	-0.008	-0.008	0.000	0.000	0.000	0.000
89	B	89	ALA	0	-0.011	-0.001	31.926	-0.002	-0.002	0.000	0.000	0.000	0.000
90	B	90	ASP	-1	-0.740	-0.841	28.546	-0.220	-0.220	0.000	0.000	0.000	0.000
91	B	91	THR	0	-0.008	0.009	27.319	-0.008	-0.008	0.000	0.000	0.000	0.000
92	B	92	ALA	0	-0.014	-0.011	24.044	-0.003	-0.003	0.000	0.000	0.000	0.000
93	B	93	VAL	0	-0.014	0.013	18.209	0.021	0.021	0.000	0.000	0.000	0.000
94	B	94	TYR	0	-0.011	-0.027	19.697	-0.041	-0.041	0.000	0.000	0.000	0.000
95	B	95	TYR	0	0.018	0.007	14.432	0.019	0.019	0.000	0.000	0.000	0.000
96	B	97	ALA	0	0.008	-0.015	11.765	-0.085	-0.085	0.000	0.000	0.000	0.000
97	B	98	ARG	1	0.727	0.847	8.573	2.655	2.655	0.000	0.000	0.000	0.000
98	B	99	VAL	0	-0.011	0.006	11.804	0.021	0.021	0.000	0.000	0.000	0.000
99	B	100	GLY	0	0.058	0.021	11.922	-0.234	-0.234	0.000	0.000	0.000	0.000
100	B	101	GLU	-1	-0.826	-0.898	9.978	-1.971	-1.971	0.000	0.000	0.000	0.000
101	B	102	TRP	0	-0.085	-0.026	13.774	0.026	0.026	0.000	0.000	0.000	0.000
102	B	103	GLY	0	0.014	0.006	17.298	-0.005	-0.005	0.000	0.000	0.000	0.000
103	B	104	TRP	0	-0.064	-0.037	18.612	0.034	0.034	0.000	0.000	0.000	0.000
104	B	105	ASP	-1	-0.890	-0.950	21.423	-0.368	-0.368	0.000	0.000	0.000	0.000
105	B	106	ASP	-1	-0.906	-0.936	19.279	-0.720	-0.720	0.000	0.000	0.000	0.000
106	B	107	SER	0	-0.008	-0.029	22.866	0.042	0.042	0.000	0.000	0.000	0.000
107	B	108	PRO	0	-0.017	-0.025	23.814	-0.049	-0.049	0.000	0.000	0.000	0.000
108	B	109	TYR	0	-0.004	-0.002	22.010	0.038	0.038	0.000	0.000	0.000	0.000
109	B	110	ASP	-1	-0.763	-0.849	21.357	-0.533	-0.533	0.000	0.000	0.000	0.000
110	B	111	ASN	0	0.047	0.018	16.420	0.060	0.060	0.000	0.000	0.000	0.000
111	B	112	TYR	0	-0.049	-0.016	16.308	-0.132	-0.132	0.000	0.000	0.000	0.000
112	B	113	TYR	0	0.013	0.027	12.228	0.012	0.012	0.000	0.000	0.000	0.000
113	B	114	MET	0	-0.005	0.019	13.902	-0.056	-0.056	0.000	0.000	0.000	0.000
114	B	115	ASP	-1	-0.817	-0.902	9.323	-2.824	-2.824	0.000	0.000	0.000	0.000
115	B	116	VAL	0	-0.011	0.002	5.372	-0.335	-0.335	0.000	0.000	0.000	0.000
116	B	117	TRP	0	-0.015	-0.009	8.428	0.469	0.469	0.000	0.000	0.000	0.000
117	B	118	GLY	0	0.021	0.018	8.654	-0.185	-0.185	0.000	0.000	0.000	0.000
118	B	119	LYS	1	0.882	0.908	7.825	-0.538	-0.538	0.000	0.000	0.000	0.000
119	B	120	GLY	0	0.018	0.026	12.099	0.060	0.060	0.000	0.000	0.000	0.000
120	B	121	THR	0	-0.031	-0.018	15.602	0.059	0.059	0.000	0.000	0.000	0.000
121	B	122	THR	0	-0.009	-0.011	18.633	-0.033	-0.033	0.000	0.000	0.000	0.000
122	B	123	VAL	0	0.007	0.012	21.969	0.018	0.018	0.000	0.000	0.000	0.000
123	B	124	ILE	0	0.021	0.010	25.093	-0.008	-0.008	0.000	0.000	0.000	0.000
124	B	125	VAL	0	-0.024	-0.009	28.579	0.007	0.007	0.000	0.000	0.000	0.000
125	B	126	SER	0	0.003	-0.024	31.662	0.003	0.003	0.000	0.000	0.000	0.000
126	B	127	SER	0	0.002	0.002	34.589	0.004	0.004	0.000	0.000	0.000	0.000
127	B	128	GLY	0	0.052	0.014	36.765	-0.008	-0.008	0.000	0.000	0.000	0.000
128	B	129	GLY	0	-0.055	-0.034	36.626	-0.005	-0.005	0.000	0.000	0.000	0.000
129	B	130	GLY	0	0.001	0.014	37.498	0.001	0.001	0.000	0.000	0.000	0.000
130	B	131	GLY	0	0.002	0.011	37.094	-0.002	-0.002	0.000	0.000	0.000	0.000
131	B	142	SER	0	-0.013	-0.026	36.376	0.002	0.002	0.000	0.000	0.000	0.000
132	B	143	GLU	-1	-0.929	-0.957	32.232	-0.256	-0.256	0.000	0.000	0.000	0.000
133	B	144	ILE	0	-0.010	0.000	28.568	0.008	0.008	0.000	0.000	0.000	0.000
134	B	145	VAL	0	0.029	0.009	29.493	-0.019	-0.019	0.000	0.000	0.000	0.000
135	B	146	LEU	0	0.000	0.004	24.339	0.011	0.011	0.000	0.000	0.000	0.000
136	B	147	THR	0	-0.018	-0.010	28.098	0.009	0.009	0.000	0.000	0.000	0.000
137	B	148	GLN	0	-0.011	-0.024	22.281	-0.027	-0.027	0.000	0.000	0.000	0.000
138	B	149	ALA	0	-0.002	0.019	27.353	0.023	0.023	0.000	0.000	0.000	0.000
139	B	150	PRO	0	0.096	0.037	27.105	-0.015	-0.015	0.000	0.000	0.000	0.000
140	B	151	GLY	0	0.041	0.034	27.191	-0.020	-0.020	0.000	0.000	0.000	0.000
141	B	152	THR	0	-0.067	-0.051	26.168	-0.004	-0.004	0.000	0.000	0.000	0.000
142	B	153	LEU	0	-0.004	0.009	24.228	0.007	0.007	0.000	0.000	0.000	0.000
143	B	154	SER	0	0.012	0.002	25.307	0.003	0.003	0.000	0.000	0.000	0.000
144	B	155	LEU	0	0.020	0.019	24.672	-0.005	-0.005	0.000	0.000	0.000	0.000
145	B	156	SER	0	0.016	0.003	25.659	0.016	0.016	0.000	0.000	0.000	0.000
146	B	157	PRO	0	-0.073	-0.046	22.323	-0.013	-0.013	0.000	0.000	0.000	0.000
147	B	158	GLY	0	0.000	0.011	23.142	0.016	0.016	0.000	0.000	0.000	0.000
148	B	159	GLU	-1	-0.825	-0.897	24.905	-0.079	-0.079	0.000	0.000	0.000	0.000
149	B	160	ARG	1	0.966	0.989	24.314	0.173	0.173	0.000	0.000	0.000	0.000
150	B	161	ALA	0	0.014	0.012	22.003	0.008	0.008	0.000	0.000	0.000	0.000
151	B	162	THR	0	-0.049	-0.040	23.747	-0.015	-0.015	0.000	0.000	0.000	0.000
152	B	163	PHE	0	-0.017	-0.003	20.499	0.014	0.014	0.000	0.000	0.000	0.000
153	B	164	SER	0	0.023	0.004	25.046	-0.008	-0.008	0.000	0.000	0.000	0.000
154	B	165	CYS	0	-0.059	-0.021	18.546	-0.060	-0.060	0.000	0.000	0.000	0.000
155	B	166	ARG	1	0.846	0.903	26.714	0.214	0.214	0.000	0.000	0.000	0.000
156	B	167	SER	0	0.013	-0.015	28.986	-0.014	-0.014	0.000	0.000	0.000	0.000
157	B	168	SER	0	0.004	-0.009	30.702	0.011	0.011	0.000	0.000	0.000	0.000
158	B	169	HIS	0	0.044	0.046	32.255	0.003	0.003	0.000	0.000	0.000	0.000
159	B	170	SER	0	0.023	0.012	31.687	-0.014	-0.014	0.000	0.000	0.000	0.000
160	B	171	ILE	0	-0.008	0.019	26.035	0.005	0.005	0.000	0.000	0.000	0.000
161	B	172	ARG	1	0.910	0.925	28.395	0.227	0.227	0.000	0.000	0.000	0.000
162	B	173	SER	0	0.033	0.025	26.689	0.007	0.007	0.000	0.000	0.000	0.000
163	B	174	ARG	1	0.927	0.965	23.920	0.380	0.380	0.000	0.000	0.000	0.000
164	B	175	ARG	1	0.851	0.934	22.170	0.464	0.464	0.000	0.000	0.000	0.000
165	B	176	VAL	0	-0.013	-0.018	21.786	0.012	0.012	0.000	0.000	0.000	0.000
166	B	177	ALA	0	-0.022	-0.008	16.510	-0.039	-0.039	0.000	0.000	0.000	0.000
167	B	178	TRP	0	-0.011	-0.011	16.663	0.091	0.091	0.000	0.000	0.000	0.000
168	B	179	TYR	0	0.006	-0.010	12.770	-0.140	-0.140	0.000	0.000	0.000	0.000
169	B	180	GLN	0	0.003	0.003	11.456	0.033	0.033	0.000	0.000	0.000	0.000
170	B	181	HIS	0	0.009	-0.007	12.716	-0.073	-0.073	0.000	0.000	0.000	0.000
171	B	182	LYS	1	0.865	0.919	12.423	0.292	0.292	0.000	0.000	0.000	0.000
172	B	183	PRO	0	0.028	0.001	14.549	-0.002	-0.002	0.000	0.000	0.000	0.000
173	B	184	GLY	0	0.014	0.017	15.790	0.056	0.056	0.000	0.000	0.000	0.000
174	B	185	GLN	0	-0.046	-0.022	10.364	-0.011	-0.011	0.000	0.000	0.000	0.000
175	B	186	ALA	0	0.037	0.015	8.566	-0.039	-0.039	0.000	0.000	0.000	0.000
176	B	187	PRO	0	-0.046	-0.012	10.151	-0.055	-0.055	0.000	0.000	0.000	0.000
177	B	188	ARG	1	0.907	0.958	7.532	1.259	1.259	0.000	0.000	0.000	0.000
178	B	189	LEU	0	0.024	0.018	9.466	0.316	0.316	0.000	0.000	0.000	0.000
179	B	190	VAL	0	-0.032	-0.018	10.123	-0.162	-0.162	0.000	0.000	0.000	0.000
180	B	191	ILE	0	-0.033	-0.014	12.783	0.031	0.031	0.000	0.000	0.000	0.000
181	B	192	HIS	0	0.073	0.044	13.788	0.086	0.086	0.000	0.000	0.000	0.000
182	B	193	GLY	0	0.078	0.044	16.888	0.043	0.043	0.000	0.000	0.000	0.000
183	B	194	VAL	0	-0.094	-0.040	20.385	0.059	0.059	0.000	0.000	0.000	0.000
184	B	195	SER	0	-0.002	-0.013	20.552	0.023	0.023	0.000	0.000	0.000	0.000
185	B	196	ASN	0	-0.030	-0.007	16.915	0.081	0.081	0.000	0.000	0.000	0.000
186	B	197	ARG	1	0.851	0.927	13.360	0.470	0.470	0.000	0.000	0.000	0.000
187	B	198	ALA	0	0.021	0.021	9.891	0.003	0.003	0.000	0.000	0.000	0.000
188	B	199	SER	0	0.045	0.012	7.139	0.204	0.204	0.000	0.000	0.000	0.000
189	B	200	GLY	0	0.007	0.004	6.581	-0.620	-0.620	0.000	0.000	0.000	0.000
190	B	201	ILE	0	-0.075	-0.027	7.647	0.040	0.040	0.000	0.000	0.000	0.000
191	B	202	SER	0	-0.008	-0.017	10.810	0.127	0.127	0.000	0.000	0.000	0.000
192	B	203	ASP	-1	-0.825	-0.923	13.963	-0.311	-0.311	0.000	0.000	0.000	0.000
193	B	204	ARG	1	0.791	0.888	14.134	0.216	0.216	0.000	0.000	0.000	0.000
194	B	205	PHE	0	-0.006	0.013	14.257	0.001	0.001	0.000	0.000	0.000	0.000
195	B	206	SER	0	0.001	-0.008	17.497	-0.011	-0.011	0.000	0.000	0.000	0.000
196	B	207	GLY	0	0.022	0.017	19.764	0.016	0.016	0.000	0.000	0.000	0.000
197	B	208	SER	0	-0.028	-0.017	21.014	0.021	0.021	0.000	0.000	0.000	0.000
198	B	209	GLY	0	0.091	0.032	24.513	-0.007	-0.007	0.000	0.000	0.000	0.000
199	B	210	SER	0	-0.033	-0.022	27.516	-0.005	-0.005	0.000	0.000	0.000	0.000
200	B	211	GLY	0	0.055	0.019	29.919	0.010	0.010	0.000	0.000	0.000	0.000
201	B	212	THR	0	-0.019	-0.023	30.873	-0.014	-0.014	0.000	0.000	0.000	0.000
202	B	213	ASP	-1	-0.788	-0.833	29.978	-0.227	-0.227	0.000	0.000	0.000	0.000
203	B	214	PHE	0	0.025	0.012	24.748	-0.008	-0.008	0.000	0.000	0.000	0.000
204	B	215	THR	0	-0.006	-0.011	24.887	0.008	0.008	0.000	0.000	0.000	0.000
205	B	216	LEU	0	0.018	0.029	17.687	-0.040	-0.040	0.000	0.000	0.000	0.000
206	B	217	THR	0	-0.028	-0.028	20.978	0.062	0.062	0.000	0.000	0.000	0.000
207	B	218	ILE	0	0.012	0.021	17.946	-0.046	-0.046	0.000	0.000	0.000	0.000
208	B	219	THR	0	-0.032	-0.032	20.685	0.041	0.041	0.000	0.000	0.000	0.000
209	B	220	ARG	1	0.857	0.898	20.666	0.088	0.088	0.000	0.000	0.000	0.000
210	B	221	VAL	0	-0.026	0.004	19.855	-0.028	-0.028	0.000	0.000	0.000	0.000
211	B	222	GLU	-1	-0.758	-0.849	16.838	0.010	0.010	0.000	0.000	0.000	0.000
212	B	223	PRO	0	-0.032	-0.039	18.065	-0.029	-0.029	0.000	0.000	0.000	0.000
213	B	224	GLU	-1	-0.807	-0.888	12.192	-0.089	-0.089	0.000	0.000	0.000	0.000
214	B	225	ASP	-1	-0.757	-0.865	14.099	-0.396	-0.396	0.000	0.000	0.000	0.000
215	B	226	PHE	0	-0.025	0.010	16.007	-0.047	-0.047	0.000	0.000	0.000	0.000
216	B	227	ALA	0	-0.026	-0.007	15.556	0.011	0.011	0.000	0.000	0.000	0.000
217	B	228	LEU	0	-0.001	0.010	17.399	0.029	0.029	0.000	0.000	0.000	0.000
218	B	229	TYR	0	0.008	-0.019	15.774	-0.098	-0.098	0.000	0.000	0.000	0.000
219	B	230	TYR	0	0.023	0.020	17.908	0.060	0.060	0.000	0.000	0.000	0.000
220	B	232	GLN	0	-0.009	-0.020	18.290	-0.043	-0.043	0.000	0.000	0.000	0.000
221	B	233	VAL	0	0.003	0.008	21.243	-0.004	-0.004	0.000	0.000	0.000	0.000
222	B	234	TYR	0	-0.031	-0.022	19.337	0.000	0.000	0.000	0.000	0.000	0.000
223	B	235	GLY	0	0.038	0.001	22.502	0.032	0.032	0.000	0.000	0.000	0.000
224	B	236	ALA	0	0.010	0.037	23.220	-0.042	-0.042	0.000	0.000	0.000	0.000
225	B	237	SER	0	0.047	0.022	24.964	-0.024	-0.024	0.000	0.000	0.000	0.000
226	B	238	SER	0	-0.030	-0.013	26.259	0.022	0.022	0.000	0.000	0.000	0.000
227	B	239	TYR	0	-0.024	-0.030	20.885	-0.037	-0.037	0.000	0.000	0.000	0.000
228	B	240	THR	0	-0.053	-0.022	23.851	0.027	0.027	0.000	0.000	0.000	0.000
229	B	241	PHE	0	0.070	0.012	18.030	-0.041	-0.041	0.000	0.000	0.000	0.000
230	B	242	GLY	0	0.039	0.024	23.144	0.042	0.042	0.000	0.000	0.000	0.000
231	B	243	GLN	0	-0.033	-0.028	23.997	-0.031	-0.031	0.000	0.000	0.000	0.000
232	B	244	GLY	0	0.014	0.011	22.674	0.003	0.003	0.000	0.000	0.000	0.000
233	B	245	THR	0	-0.062	-0.035	22.324	0.021	0.021	0.000	0.000	0.000	0.000
234	B	246	LYS	1	0.869	0.937	21.677	0.072	0.072	0.000	0.000	0.000	0.000
235	B	247	LEU	0	-0.004	0.014	19.186	0.019	0.019	0.000	0.000	0.000	0.000
236	B	248	GLU	-1	-0.829	-0.916	21.067	-0.074	-0.074	0.000	0.000	0.000	0.000
237	B	249	ARG	1	0.984	0.994	22.344	-0.053	-0.053	0.000	0.000	0.000	0.000
238	B	250	LYS	1	0.841	0.905	24.711	0.057	0.057	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:GLN)