FMO DATABASE

FMODB ID: Z6Z3N

Calculation Name: 1AD0-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AD0

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-26

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	218
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2290200.300275
FMO2-HF: Nuclear repulsion	2206334.924748
FMO2-HF: Total energy	-83865.375527
FMO2-MP2: Total energy	-84109.361588

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:GLU)

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

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.
-93.539	-94.735	14.816	-7.391	-6.229	0.065

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.860 / q_NPA : -0.919

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	-0.027	-0.017	1.697	-29.508	-31.525	14.811	-7.088	-5.706	0.066
4	B	4	LEU	0	-0.028	-0.031	4.652	-6.322	-6.250	-0.001	-0.010	-0.061	0.000
5	B	5	LEU	0	0.015	0.010	8.339	1.518	1.518	0.000	0.000	0.000	0.000
6	B	6	GLU	-1	-0.772	-0.879	11.025	21.493	21.493	0.000	0.000	0.000	0.000
7	B	7	SER	0	-0.043	-0.020	14.632	-0.181	-0.181	0.000	0.000	0.000	0.000
8	B	8	GLY	0	0.039	0.007	17.722	-0.332	-0.332	0.000	0.000	0.000	0.000
9	B	9	GLY	0	0.016	0.014	20.653	-0.635	-0.635	0.000	0.000	0.000	0.000
10	B	10	GLY	0	0.014	-0.003	22.407	0.071	0.071	0.000	0.000	0.000	0.000
11	B	11	LEU	0	-0.028	-0.003	25.531	-0.037	-0.037	0.000	0.000	0.000	0.000
12	B	12	VAL	0	-0.029	-0.011	28.693	-0.016	-0.016	0.000	0.000	0.000	0.000
13	B	13	GLN	0	0.063	0.031	31.421	-0.199	-0.199	0.000	0.000	0.000	0.000
14	B	14	PRO	0	-0.005	-0.014	34.733	0.106	0.106	0.000	0.000	0.000	0.000
15	B	15	GLY	0	0.001	0.008	35.651	-0.236	-0.236	0.000	0.000	0.000	0.000
16	B	16	GLY	0	-0.018	0.000	34.268	-0.064	-0.064	0.000	0.000	0.000	0.000
17	B	17	SER	0	-0.022	-0.041	30.899	-0.014	-0.014	0.000	0.000	0.000	0.000
18	B	18	LEU	0	-0.028	-0.005	24.919	-0.024	-0.024	0.000	0.000	0.000	0.000
19	B	19	ARG	1	0.863	0.943	22.707	-12.663	-12.663	0.000	0.000	0.000	0.000
20	B	20	LEU	0	0.020	0.034	19.795	0.307	0.307	0.000	0.000	0.000	0.000
21	B	21	SER	0	-0.057	-0.038	18.229	-0.119	-0.119	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.053	-0.028	12.845	0.023	0.023	0.000	0.000	0.000	0.000
23	B	23	ALA	0	0.027	0.044	12.434	-0.675	-0.675	0.000	0.000	0.000	0.000
24	B	24	THR	0	-0.049	-0.053	9.152	1.616	1.616	0.000	0.000	0.000	0.000
25	B	25	SER	0	0.022	0.009	6.495	-0.147	-0.147	0.000	0.000	0.000	0.000
26	B	26	GLY	0	0.084	0.039	3.735	1.842	2.057	0.005	-0.140	-0.081	0.000
27	B	27	PHE	0	-0.039	-0.028	3.807	-1.646	-1.351	0.001	-0.127	-0.168	-0.001
28	B	28	THR	0	0.014	0.012	6.654	-0.029	-0.029	0.000	0.000	0.000	0.000
29	B	29	PHE	0	0.073	0.045	10.386	-1.261	-1.261	0.000	0.000	0.000	0.000
30	B	30	THR	0	-0.067	-0.054	12.089	-0.665	-0.665	0.000	0.000	0.000	0.000
31	B	31	ASP	-1	-0.827	-0.907	12.835	15.626	15.626	0.000	0.000	0.000	0.000
32	B	32	TYR	0	0.007	0.006	10.017	-0.183	-0.183	0.000	0.000	0.000	0.000
33	B	33	TYR	0	0.009	0.019	14.460	-0.390	-0.390	0.000	0.000	0.000	0.000
34	B	34	MET	0	-0.030	0.008	12.001	1.191	1.191	0.000	0.000	0.000	0.000
35	B	35	ASN	0	0.034	-0.003	15.756	-1.851	-1.851	0.000	0.000	0.000	0.000
36	B	36	TRP	0	0.006	0.005	16.442	1.166	1.166	0.000	0.000	0.000	0.000
37	B	37	VAL	0	-0.009	-0.007	17.870	-0.783	-0.783	0.000	0.000	0.000	0.000
38	B	38	ARG	1	0.783	0.874	19.204	-10.937	-10.937	0.000	0.000	0.000	0.000
39	B	39	GLN	0	0.026	0.013	20.246	0.509	0.509	0.000	0.000	0.000	0.000
40	B	40	ALA	0	0.064	0.045	22.770	0.089	0.089	0.000	0.000	0.000	0.000
41	B	41	PRO	0	0.032	0.008	24.967	0.227	0.227	0.000	0.000	0.000	0.000
42	B	42	GLY	0	0.023	0.024	25.067	-0.525	-0.525	0.000	0.000	0.000	0.000
43	B	43	LYS	1	0.848	0.914	25.776	-11.495	-11.495	0.000	0.000	0.000	0.000
44	B	44	GLY	0	0.046	0.026	24.626	0.517	0.517	0.000	0.000	0.000	0.000
45	B	45	LEU	0	-0.008	-0.004	18.854	0.033	0.033	0.000	0.000	0.000	0.000
46	B	46	GLU	-1	-0.783	-0.845	22.720	10.728	10.728	0.000	0.000	0.000	0.000
47	B	47	TRP	0	-0.035	-0.022	20.247	0.122	0.122	0.000	0.000	0.000	0.000
48	B	48	LEU	0	0.006	0.000	22.152	-0.547	-0.547	0.000	0.000	0.000	0.000
49	B	49	GLY	0	0.059	0.009	22.324	-0.628	-0.628	0.000	0.000	0.000	0.000
50	B	50	PHE	0	-0.072	-0.030	20.078	0.731	0.731	0.000	0.000	0.000	0.000
51	B	51	ILE	0	-0.020	-0.008	19.236	-0.669	-0.669	0.000	0.000	0.000	0.000
52	B	52	GLY	0	0.045	0.020	19.479	0.742	0.742	0.000	0.000	0.000	0.000
53	B	52	ASN	0	-0.025	-0.005	17.086	-0.276	-0.276	0.000	0.000	0.000	0.000
54	B	52	LYS	1	0.859	0.905	18.651	-12.502	-12.502	0.000	0.000	0.000	0.000
55	B	52	ALA	0	0.002	0.013	20.518	-0.517	-0.517	0.000	0.000	0.000	0.000
56	B	53	ASN	0	0.029	0.015	22.464	-0.553	-0.553	0.000	0.000	0.000	0.000
57	B	54	GLY	0	0.067	0.047	24.262	-0.190	-0.190	0.000	0.000	0.000	0.000
58	B	55	TYR	0	-0.069	-0.044	20.364	0.334	0.334	0.000	0.000	0.000	0.000
59	B	56	THR	0	0.050	0.017	24.038	-0.051	-0.051	0.000	0.000	0.000	0.000
60	B	57	THR	0	-0.026	-0.010	23.865	0.439	0.439	0.000	0.000	0.000	0.000
61	B	58	GLU	-1	-0.828	-0.892	24.847	10.032	10.032	0.000	0.000	0.000	0.000
62	B	59	TYR	0	0.019	0.004	25.157	0.500	0.500	0.000	0.000	0.000	0.000
63	B	60	SER	0	0.045	0.023	26.856	-0.315	-0.315	0.000	0.000	0.000	0.000
64	B	61	ALA	0	0.021	-0.009	28.497	-0.092	-0.092	0.000	0.000	0.000	0.000
65	B	62	SER	0	-0.009	-0.013	28.747	-0.203	-0.203	0.000	0.000	0.000	0.000
66	B	63	VAL	0	0.007	0.001	26.557	-0.032	-0.032	0.000	0.000	0.000	0.000
67	B	64	LYS	1	0.819	0.925	30.006	-9.961	-9.961	0.000	0.000	0.000	0.000
68	B	65	GLY	0	0.020	0.021	31.288	-0.299	-0.299	0.000	0.000	0.000	0.000
69	B	66	ARG	1	0.775	0.865	30.764	-9.870	-9.870	0.000	0.000	0.000	0.000
70	B	67	PHE	0	0.000	-0.015	25.778	0.160	0.160	0.000	0.000	0.000	0.000
71	B	68	THR	0	-0.050	-0.032	26.847	-0.304	-0.304	0.000	0.000	0.000	0.000
72	B	69	ILE	0	-0.002	0.020	20.797	0.332	0.332	0.000	0.000	0.000	0.000
73	B	70	SER	0	-0.007	-0.014	22.076	-0.442	-0.442	0.000	0.000	0.000	0.000
74	B	71	ARG	1	0.788	0.889	15.214	-15.466	-15.466	0.000	0.000	0.000	0.000
75	B	72	ASP	-1	-0.760	-0.841	18.897	13.105	13.105	0.000	0.000	0.000	0.000
76	B	73	LYS	1	0.954	0.966	16.582	-14.058	-14.058	0.000	0.000	0.000	0.000
77	B	74	SER	0	-0.082	-0.062	16.913	0.492	0.492	0.000	0.000	0.000	0.000
78	B	75	LYS	1	0.895	0.929	16.787	-13.707	-13.707	0.000	0.000	0.000	0.000
79	B	76	SER	0	0.003	0.023	12.182	0.872	0.872	0.000	0.000	0.000	0.000
80	B	77	THR	0	0.024	0.020	13.363	1.582	1.582	0.000	0.000	0.000	0.000
81	B	78	LEU	0	-0.042	-0.018	15.292	-1.143	-1.143	0.000	0.000	0.000	0.000
82	B	79	TYR	0	0.016	-0.023	17.150	0.262	0.262	0.000	0.000	0.000	0.000
83	B	80	LEU	0	0.012	0.007	20.162	-0.149	-0.149	0.000	0.000	0.000	0.000
84	B	81	GLN	0	-0.005	0.000	22.490	0.252	0.252	0.000	0.000	0.000	0.000
85	B	82	MET	0	-0.023	-0.005	24.738	0.031	0.031	0.000	0.000	0.000	0.000
86	B	82	ASN	0	0.060	0.029	28.015	-0.075	-0.075	0.000	0.000	0.000	0.000
87	B	82	THR	0	0.020	0.017	31.839	0.048	0.048	0.000	0.000	0.000	0.000
88	B	82	LEU	0	0.000	0.017	28.136	0.024	0.024	0.000	0.000	0.000	0.000
89	B	83	GLN	0	-0.030	-0.029	32.190	-0.432	-0.432	0.000	0.000	0.000	0.000
90	B	84	ALA	0	0.064	0.035	32.092	0.316	0.316	0.000	0.000	0.000	0.000
91	B	85	GLU	-1	-0.861	-0.928	31.803	9.331	9.331	0.000	0.000	0.000	0.000
92	B	86	ASP	-1	-0.760	-0.824	28.388	10.554	10.554	0.000	0.000	0.000	0.000
93	B	87	SER	0	-0.019	-0.005	27.127	0.537	0.537	0.000	0.000	0.000	0.000
94	B	88	ALA	0	-0.020	-0.014	23.878	-0.104	-0.104	0.000	0.000	0.000	0.000
95	B	89	ILE	0	0.020	0.020	18.316	0.007	0.007	0.000	0.000	0.000	0.000
96	B	90	TYR	0	-0.033	-0.037	19.598	-0.272	-0.272	0.000	0.000	0.000	0.000
97	B	91	TYR	0	0.020	-0.006	14.619	0.703	0.703	0.000	0.000	0.000	0.000
98	B	93	THR	0	0.007	-0.028	12.011	1.107	1.107	0.000	0.000	0.000	0.000
99	B	94	ARG	1	0.816	0.880	7.685	-26.533	-26.533	0.000	0.000	0.000	0.000
100	B	95	ASP	-1	-0.787	-0.903	12.546	15.831	15.831	0.000	0.000	0.000	0.000
101	B	96	ARG	1	0.913	0.956	11.427	-19.238	-19.238	0.000	0.000	0.000	0.000
102	B	97	GLY	0	-0.024	-0.023	13.795	-0.120	-0.120	0.000	0.000	0.000	0.000
103	B	98	LEU	0	-0.044	-0.024	17.102	0.053	0.053	0.000	0.000	0.000	0.000
104	B	99	ARG	1	0.868	0.930	20.360	-11.756	-11.756	0.000	0.000	0.000	0.000
105	B	100	PHE	0	-0.021	0.001	16.721	-0.304	-0.304	0.000	0.000	0.000	0.000
106	B	100	TYR	0	0.034	0.002	12.546	-0.463	-0.463	0.000	0.000	0.000	0.000
107	B	100	PHE	0	-0.023	-0.002	14.601	0.364	0.364	0.000	0.000	0.000	0.000
108	B	101	ASP	-1	-0.758	-0.854	9.949	24.680	24.680	0.000	0.000	0.000	0.000
109	B	102	TYR	0	0.011	0.020	4.097	-0.328	-0.089	0.000	-0.026	-0.213	0.000
110	B	103	TRP	0	-0.021	-0.024	8.584	-3.408	-3.408	0.000	0.000	0.000	0.000
111	B	104	GLY	0	0.045	0.038	8.500	3.359	3.359	0.000	0.000	0.000	0.000
112	B	105	GLN	0	-0.034	-0.027	9.721	1.424	1.424	0.000	0.000	0.000	0.000
113	B	106	GLY	0	-0.011	-0.007	12.281	-1.458	-1.458	0.000	0.000	0.000	0.000
114	B	107	THR	0	-0.055	-0.032	15.542	-0.167	-0.167	0.000	0.000	0.000	0.000
115	B	108	LEU	0	-0.021	-0.005	18.489	-0.407	-0.407	0.000	0.000	0.000	0.000
116	B	109	VAL	0	-0.003	0.003	21.981	-0.135	-0.135	0.000	0.000	0.000	0.000
117	B	110	THR	0	-0.073	-0.042	25.098	-0.114	-0.114	0.000	0.000	0.000	0.000
118	B	111	VAL	0	0.011	0.015	28.674	-0.116	-0.116	0.000	0.000	0.000	0.000
119	B	112	SER	0	0.002	-0.011	31.675	-0.328	-0.328	0.000	0.000	0.000	0.000
120	B	113	SER	0	0.045	0.019	34.743	0.117	0.117	0.000	0.000	0.000	0.000
121	B	114	ALA	0	-0.045	-0.005	35.521	-0.158	-0.158	0.000	0.000	0.000	0.000
122	B	115	SER	0	0.017	-0.003	35.191	0.159	0.159	0.000	0.000	0.000	0.000
123	B	116	THR	0	-0.017	-0.011	30.917	0.002	0.002	0.000	0.000	0.000	0.000
124	B	117	LYS	1	0.836	0.932	32.710	-8.803	-8.803	0.000	0.000	0.000	0.000
125	B	118	GLY	0	0.060	0.035	31.158	0.317	0.317	0.000	0.000	0.000	0.000
126	B	119	PRO	0	-0.079	-0.021	28.912	-0.289	-0.289	0.000	0.000	0.000	0.000
127	B	120	SER	0	0.009	0.004	32.220	-0.154	-0.154	0.000	0.000	0.000	0.000
128	B	121	VAL	0	-0.010	-0.016	30.457	0.190	0.190	0.000	0.000	0.000	0.000
129	B	122	PHE	0	-0.012	-0.013	33.523	-0.229	-0.229	0.000	0.000	0.000	0.000
130	B	123	PRO	0	0.010	0.010	34.634	0.259	0.259	0.000	0.000	0.000	0.000
131	B	124	LEU	0	-0.042	-0.012	33.570	-0.241	-0.241	0.000	0.000	0.000	0.000
132	B	125	ALA	0	0.045	0.008	35.722	0.265	0.265	0.000	0.000	0.000	0.000
133	B	126	PRO	0	0.017	0.023	38.223	-0.156	-0.156	0.000	0.000	0.000	0.000
134	B	127	CYS	0	-0.007	-0.018	41.131	-0.033	-0.033	0.000	0.000	0.000	0.000
135	B	128	SER	0	-0.013	-0.002	43.983	-0.158	-0.158	0.000	0.000	0.000	0.000
136	B	129	ARG	1	0.840	0.911	40.677	-7.635	-7.635	0.000	0.000	0.000	0.000
137	B	130	SER	0	0.035	-0.004	41.884	0.048	0.048	0.000	0.000	0.000	0.000
138	B	131	THR	0	-0.022	-0.037	43.893	0.072	0.072	0.000	0.000	0.000	0.000
139	B	132	SER	0	-0.044	0.003	45.159	-0.052	-0.052	0.000	0.000	0.000	0.000
140	B	133	GLU	-1	-0.812	-0.874	40.157	7.604	7.604	0.000	0.000	0.000	0.000
141	B	134	SER	0	0.003	0.009	38.588	0.096	0.096	0.000	0.000	0.000	0.000
142	B	135	THR	0	-0.085	-0.033	33.622	0.323	0.323	0.000	0.000	0.000	0.000
143	B	136	ALA	0	0.057	0.036	35.579	-0.215	-0.215	0.000	0.000	0.000	0.000
144	B	137	ALA	0	-0.011	-0.015	33.432	0.342	0.342	0.000	0.000	0.000	0.000
145	B	138	LEU	0	-0.016	0.005	32.391	-0.330	-0.330	0.000	0.000	0.000	0.000
146	B	139	GLY	0	0.042	-0.005	31.123	0.342	0.342	0.000	0.000	0.000	0.000
147	B	140	CYS	0	-0.053	0.003	26.893	0.097	0.097	0.000	0.000	0.000	0.000
148	B	141	LEU	0	0.023	0.038	30.918	0.270	0.270	0.000	0.000	0.000	0.000
149	B	142	VAL	0	-0.016	-0.015	28.136	-0.128	-0.128	0.000	0.000	0.000	0.000
150	B	143	LYS	1	0.911	0.921	31.362	-8.320	-8.320	0.000	0.000	0.000	0.000
151	B	144	ASP	-1	-0.806	-0.888	34.009	8.363	8.363	0.000	0.000	0.000	0.000
152	B	145	TYR	0	-0.022	-0.030	27.417	-0.262	-0.262	0.000	0.000	0.000	0.000
153	B	146	PHE	0	0.028	0.010	31.118	0.016	0.016	0.000	0.000	0.000	0.000
154	B	147	PRO	0	0.024	0.023	27.422	-0.172	-0.172	0.000	0.000	0.000	0.000
155	B	148	GLU	-1	-0.783	-0.877	25.238	12.586	12.586	0.000	0.000	0.000	0.000
156	B	149	PRO	0	-0.015	-0.010	20.882	-0.038	-0.038	0.000	0.000	0.000	0.000
157	B	150	VAL	0	-0.018	-0.019	23.808	-0.180	-0.180	0.000	0.000	0.000	0.000
158	B	151	THR	0	-0.029	-0.007	18.821	0.671	0.671	0.000	0.000	0.000	0.000
159	B	152	VAL	0	-0.017	-0.027	21.689	-0.626	-0.626	0.000	0.000	0.000	0.000
160	B	153	SER	0	-0.001	0.009	20.213	0.787	0.787	0.000	0.000	0.000	0.000
161	B	154	TRP	0	0.003	0.006	22.217	-0.918	-0.918	0.000	0.000	0.000	0.000
162	B	155	ASN	0	-0.015	-0.027	23.309	0.385	0.385	0.000	0.000	0.000	0.000
163	B	156	SER	0	-0.011	-0.015	22.476	0.067	0.067	0.000	0.000	0.000	0.000
164	B	157	GLY	0	0.027	0.025	19.191	0.684	0.684	0.000	0.000	0.000	0.000
165	B	158	ALA	0	-0.039	-0.011	19.842	0.471	0.471	0.000	0.000	0.000	0.000
166	B	159	LEU	0	-0.056	-0.025	22.228	-0.459	-0.459	0.000	0.000	0.000	0.000
167	B	160	THR	0	0.031	0.006	18.176	-0.043	-0.043	0.000	0.000	0.000	0.000
168	B	161	SER	0	0.034	0.013	21.345	-0.152	-0.152	0.000	0.000	0.000	0.000
169	B	162	GLY	0	0.049	0.020	23.080	-0.392	-0.392	0.000	0.000	0.000	0.000
170	B	163	VAL	0	-0.061	-0.023	22.882	-0.520	-0.520	0.000	0.000	0.000	0.000
171	B	164	HIS	0	0.002	0.006	23.899	0.508	0.508	0.000	0.000	0.000	0.000
172	B	165	THR	0	-0.002	0.001	23.132	-0.703	-0.703	0.000	0.000	0.000	0.000
173	B	166	PHE	0	0.001	0.012	24.604	0.358	0.358	0.000	0.000	0.000	0.000
174	B	167	PRO	0	0.017	0.004	25.843	0.188	0.188	0.000	0.000	0.000	0.000
175	B	168	ALA	0	-0.001	0.002	26.833	-0.453	-0.453	0.000	0.000	0.000	0.000
176	B	169	VAL	0	-0.014	-0.006	29.036	-0.065	-0.065	0.000	0.000	0.000	0.000
177	B	170	LEU	0	-0.021	-0.010	32.599	-0.002	-0.002	0.000	0.000	0.000	0.000
178	B	171	GLN	0	-0.028	-0.018	34.472	-0.359	-0.359	0.000	0.000	0.000	0.000
179	B	172	SER	0	0.031	0.003	37.772	0.071	0.071	0.000	0.000	0.000	0.000
180	B	173	SER	0	-0.005	-0.002	39.430	-0.082	-0.082	0.000	0.000	0.000	0.000
181	B	173	GLY	0	0.019	0.014	37.687	-0.032	-0.032	0.000	0.000	0.000	0.000
182	B	174	LEU	0	-0.057	-0.017	34.919	0.240	0.240	0.000	0.000	0.000	0.000
183	B	175	TYR	0	0.031	0.011	30.008	-0.146	-0.146	0.000	0.000	0.000	0.000
184	B	176	SER	0	-0.019	-0.016	32.364	-0.254	-0.254	0.000	0.000	0.000	0.000
185	B	177	LEU	0	0.001	0.023	25.773	0.027	0.027	0.000	0.000	0.000	0.000
186	B	178	SER	0	0.035	0.005	29.804	-0.313	-0.313	0.000	0.000	0.000	0.000
187	B	179	SER	0	-0.007	-0.002	25.386	0.304	0.304	0.000	0.000	0.000	0.000
188	B	180	VAL	0	0.019	-0.002	28.070	-0.461	-0.461	0.000	0.000	0.000	0.000
189	B	181	VAL	0	0.004	-0.001	27.005	0.527	0.527	0.000	0.000	0.000	0.000
190	B	182	THR	0	0.001	0.012	28.931	-0.396	-0.396	0.000	0.000	0.000	0.000
191	B	183	VAL	0	-0.014	-0.018	29.640	0.390	0.390	0.000	0.000	0.000	0.000
192	B	184	PRO	0	0.046	0.034	31.661	-0.295	-0.295	0.000	0.000	0.000	0.000
193	B	185	SER	0	0.059	-0.012	34.655	0.111	0.111	0.000	0.000	0.000	0.000
194	B	186	SER	0	-0.007	-0.003	37.271	-0.083	-0.083	0.000	0.000	0.000	0.000
195	B	187	SER	0	-0.038	-0.019	33.922	0.089	0.089	0.000	0.000	0.000	0.000
196	B	188	LEU	0	-0.008	0.012	35.877	0.088	0.088	0.000	0.000	0.000	0.000
197	B	189	GLY	0	0.035	0.011	38.073	-0.263	-0.263	0.000	0.000	0.000	0.000
198	B	190	THR	0	-0.074	-0.026	37.288	-0.211	-0.211	0.000	0.000	0.000	0.000
199	B	191	LYS	1	0.914	0.953	29.117	-10.773	-10.773	0.000	0.000	0.000	0.000
200	B	192	THR	0	-0.011	0.004	31.196	-0.062	-0.062	0.000	0.000	0.000	0.000
201	B	193	TYR	0	0.042	0.022	29.543	0.544	0.544	0.000	0.000	0.000	0.000
202	B	194	THR	0	0.027	-0.003	28.595	-0.536	-0.536	0.000	0.000	0.000	0.000
203	B	196	ASN	0	-0.020	-0.023	23.317	-0.090	-0.090	0.000	0.000	0.000	0.000
204	B	197	VAL	0	0.012	-0.005	24.315	0.431	0.431	0.000	0.000	0.000	0.000
205	B	198	ASP	-1	-0.831	-0.911	21.819	14.223	14.223	0.000	0.000	0.000	0.000
206	B	199	HIS	0	0.058	0.040	23.678	0.245	0.245	0.000	0.000	0.000	0.000
207	B	200	LYS	1	0.916	0.934	18.754	-15.749	-15.749	0.000	0.000	0.000	0.000
208	B	201	PRO	0	-0.009	0.006	23.803	-0.251	-0.251	0.000	0.000	0.000	0.000
209	B	202	SER	0	-0.012	-0.033	26.513	-0.464	-0.464	0.000	0.000	0.000	0.000
210	B	203	ASN	0	-0.056	-0.025	26.628	-0.057	-0.057	0.000	0.000	0.000	0.000
211	B	204	THR	0	0.009	0.019	27.709	-0.283	-0.283	0.000	0.000	0.000	0.000
212	B	205	LYS	1	0.794	0.886	23.384	-12.267	-12.267	0.000	0.000	0.000	0.000
213	B	206	VAL	0	-0.008	-0.006	27.541	-0.456	-0.456	0.000	0.000	0.000	0.000
214	B	207	ASP	-1	-0.778	-0.879	26.225	12.774	12.774	0.000	0.000	0.000	0.000
215	B	208	LYS	1	0.923	0.978	29.176	-9.512	-9.512	0.000	0.000	0.000	0.000
216	B	209	ARG	1	0.921	0.947	31.429	-8.957	-8.957	0.000	0.000	0.000	0.000
217	B	210	VAL	0	-0.027	-0.018	32.228	-0.201	-0.201	0.000	0.000	0.000	0.000
218	B	211	GLU	-1	-0.843	-0.899	34.619	8.530	8.530	0.000	0.000	0.000	0.000

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