FMO DATABASE

FMODB ID: 6N49Z

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	OptHSide
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	-2288285.296455
FMO2-HF: Nuclear repulsion	2204420.548495
FMO2-HF: Total energy	-83864.747961
FMO2-MP2: Total energy	-84108.709738

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.
-90.168	-90.577	14.214	-7.601	-6.205	0.062

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 : -0.872 / q_NPA : -0.925

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	-0.033	-0.026	1.711	-28.409	-30.031	14.146	-6.924	-5.601	0.066
4	B	4	LEU	0	-0.035	-0.024	4.942	-5.569	-5.515	-0.001	-0.005	-0.047	0.000
5	B	5	LEU	0	0.027	0.017	8.541	0.725	0.725	0.000	0.000	0.000	0.000
6	B	6	GLU	-1	-0.771	-0.882	11.053	21.085	21.085	0.000	0.000	0.000	0.000
7	B	7	SER	0	-0.040	-0.020	14.675	-0.168	-0.168	0.000	0.000	0.000	0.000
8	B	8	GLY	0	0.030	0.002	17.682	-0.298	-0.298	0.000	0.000	0.000	0.000
9	B	9	GLY	0	-0.005	0.009	20.734	-0.670	-0.670	0.000	0.000	0.000	0.000
10	B	10	GLY	0	0.037	0.007	22.575	0.155	0.155	0.000	0.000	0.000	0.000
11	B	11	LEU	0	-0.048	-0.010	25.662	-0.045	-0.045	0.000	0.000	0.000	0.000
12	B	12	VAL	0	-0.032	-0.013	28.552	-0.050	-0.050	0.000	0.000	0.000	0.000
13	B	13	GLN	0	0.054	0.032	31.258	-0.170	-0.170	0.000	0.000	0.000	0.000
14	B	14	PRO	0	0.004	-0.023	34.444	0.132	0.132	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.015	-0.002	35.202	-0.228	-0.228	0.000	0.000	0.000	0.000
16	B	16	GLY	0	-0.036	-0.006	34.008	-0.108	-0.108	0.000	0.000	0.000	0.000
17	B	17	SER	0	-0.024	-0.048	30.928	0.022	0.022	0.000	0.000	0.000	0.000
18	B	18	LEU	0	-0.015	-0.003	24.815	-0.002	-0.002	0.000	0.000	0.000	0.000
19	B	19	ARG	1	0.880	0.963	22.945	-12.589	-12.589	0.000	0.000	0.000	0.000
20	B	20	LEU	0	0.006	0.022	19.747	0.271	0.271	0.000	0.000	0.000	0.000
21	B	21	SER	0	-0.064	-0.041	18.016	-0.134	-0.134	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.055	-0.024	12.971	0.167	0.167	0.000	0.000	0.000	0.000
23	B	23	ALA	0	0.015	0.032	12.603	-0.659	-0.659	0.000	0.000	0.000	0.000
24	B	24	THR	0	-0.038	-0.037	9.274	1.664	1.664	0.000	0.000	0.000	0.000
25	B	25	SER	0	0.029	0.003	6.784	0.409	0.409	0.000	0.000	0.000	0.000
26	B	26	GLY	0	0.071	0.039	3.462	2.367	2.681	0.021	-0.200	-0.136	0.000
27	B	27	PHE	0	-0.034	-0.026	3.216	-2.098	-1.253	0.048	-0.472	-0.421	-0.004
28	B	28	THR	0	0.001	0.008	6.035	-0.156	-0.156	0.000	0.000	0.000	0.000
29	B	29	PHE	0	0.082	0.051	9.733	-1.285	-1.285	0.000	0.000	0.000	0.000
30	B	30	THR	0	-0.059	-0.048	11.737	-0.618	-0.618	0.000	0.000	0.000	0.000
31	B	31	ASP	-1	-0.845	-0.932	12.212	16.030	16.030	0.000	0.000	0.000	0.000
32	B	32	TYR	0	-0.006	0.006	9.783	0.062	0.062	0.000	0.000	0.000	0.000
33	B	33	TYR	0	0.009	0.035	13.958	-0.532	-0.532	0.000	0.000	0.000	0.000
34	B	34	MET	0	-0.024	0.001	11.971	0.988	0.988	0.000	0.000	0.000	0.000
35	B	35	ASN	0	0.032	-0.001	15.819	-1.770	-1.770	0.000	0.000	0.000	0.000
36	B	36	TRP	0	0.033	0.016	16.675	1.032	1.032	0.000	0.000	0.000	0.000
37	B	37	VAL	0	-0.001	0.006	17.962	-0.828	-0.828	0.000	0.000	0.000	0.000
38	B	38	ARG	1	0.802	0.893	19.087	-10.765	-10.765	0.000	0.000	0.000	0.000
39	B	39	GLN	0	0.045	0.025	20.241	0.393	0.393	0.000	0.000	0.000	0.000
40	B	40	ALA	0	0.072	0.048	22.696	0.043	0.043	0.000	0.000	0.000	0.000
41	B	41	PRO	0	0.056	0.016	25.213	0.055	0.055	0.000	0.000	0.000	0.000
42	B	42	GLY	0	-0.023	-0.017	25.614	-0.352	-0.352	0.000	0.000	0.000	0.000
43	B	43	LYS	1	0.835	0.930	26.690	-11.132	-11.132	0.000	0.000	0.000	0.000
44	B	44	GLY	0	0.045	0.018	24.952	0.399	0.399	0.000	0.000	0.000	0.000
45	B	45	LEU	0	-0.003	0.002	18.980	0.160	0.160	0.000	0.000	0.000	0.000
46	B	46	GLU	-1	-0.801	-0.860	22.782	10.724	10.724	0.000	0.000	0.000	0.000
47	B	47	TRP	0	-0.040	-0.022	20.555	0.110	0.110	0.000	0.000	0.000	0.000
48	B	48	LEU	0	-0.010	-0.009	22.159	-0.500	-0.500	0.000	0.000	0.000	0.000
49	B	49	GLY	0	0.060	0.000	22.264	-0.629	-0.629	0.000	0.000	0.000	0.000
50	B	50	PHE	0	-0.064	-0.030	20.193	0.721	0.721	0.000	0.000	0.000	0.000
51	B	51	ILE	0	-0.020	0.006	19.364	-0.644	-0.644	0.000	0.000	0.000	0.000
52	B	52	GLY	0	0.036	0.004	19.399	0.732	0.732	0.000	0.000	0.000	0.000
53	B	52	ASN	0	0.003	0.001	16.574	-0.399	-0.399	0.000	0.000	0.000	0.000
54	B	52	LYS	1	0.864	0.954	18.488	-12.495	-12.495	0.000	0.000	0.000	0.000
55	B	52	ALA	0	0.019	0.004	20.583	-0.150	-0.150	0.000	0.000	0.000	0.000
56	B	53	ASN	0	0.002	-0.014	22.315	-0.509	-0.509	0.000	0.000	0.000	0.000
57	B	54	GLY	0	-0.033	-0.007	23.724	-0.187	-0.187	0.000	0.000	0.000	0.000
58	B	55	TYR	0	-0.031	-0.015	19.966	0.045	0.045	0.000	0.000	0.000	0.000
59	B	56	THR	0	0.091	0.030	23.431	-0.206	-0.206	0.000	0.000	0.000	0.000
60	B	57	THR	0	-0.038	-0.018	23.952	0.420	0.420	0.000	0.000	0.000	0.000
61	B	58	GLU	-1	-0.884	-0.911	25.147	10.029	10.029	0.000	0.000	0.000	0.000
62	B	59	TYR	0	0.014	0.006	25.338	0.503	0.503	0.000	0.000	0.000	0.000
63	B	60	SER	0	0.039	0.029	27.100	-0.299	-0.299	0.000	0.000	0.000	0.000
64	B	61	ALA	0	0.020	-0.018	28.749	-0.097	-0.097	0.000	0.000	0.000	0.000
65	B	62	SER	0	-0.029	-0.024	29.139	-0.169	-0.169	0.000	0.000	0.000	0.000
66	B	63	VAL	0	0.023	0.011	26.663	-0.044	-0.044	0.000	0.000	0.000	0.000
67	B	64	LYS	1	0.935	0.983	30.157	-9.517	-9.517	0.000	0.000	0.000	0.000
68	B	65	GLY	0	0.003	0.008	31.634	-0.276	-0.276	0.000	0.000	0.000	0.000
69	B	66	ARG	1	0.764	0.861	31.063	-9.800	-9.800	0.000	0.000	0.000	0.000
70	B	67	PHE	0	0.013	-0.013	25.667	0.188	0.188	0.000	0.000	0.000	0.000
71	B	68	THR	0	-0.036	-0.018	26.915	-0.250	-0.250	0.000	0.000	0.000	0.000
72	B	69	ILE	0	-0.003	0.012	20.918	0.369	0.369	0.000	0.000	0.000	0.000
73	B	70	SER	0	-0.012	-0.019	22.217	-0.399	-0.399	0.000	0.000	0.000	0.000
74	B	71	ARG	1	0.800	0.891	15.142	-15.281	-15.281	0.000	0.000	0.000	0.000
75	B	72	ASP	-1	-0.777	-0.852	18.932	13.117	13.117	0.000	0.000	0.000	0.000
76	B	73	LYS	1	0.963	0.968	16.612	-13.606	-13.606	0.000	0.000	0.000	0.000
77	B	74	SER	0	-0.091	-0.067	16.425	0.607	0.607	0.000	0.000	0.000	0.000
78	B	75	LYS	1	0.924	0.949	16.608	-13.612	-13.612	0.000	0.000	0.000	0.000
79	B	76	SER	0	0.003	0.017	12.041	1.012	1.012	0.000	0.000	0.000	0.000
80	B	77	THR	0	0.000	0.005	13.554	1.426	1.426	0.000	0.000	0.000	0.000
81	B	78	LEU	0	-0.038	-0.012	15.434	-1.097	-1.097	0.000	0.000	0.000	0.000
82	B	79	TYR	0	0.006	-0.028	17.390	0.277	0.277	0.000	0.000	0.000	0.000
83	B	80	LEU	0	0.014	0.013	20.443	-0.278	-0.278	0.000	0.000	0.000	0.000
84	B	81	GLN	0	-0.013	-0.012	22.551	0.248	0.248	0.000	0.000	0.000	0.000
85	B	82	MET	0	-0.015	0.003	24.539	-0.123	-0.123	0.000	0.000	0.000	0.000
86	B	82	ASN	0	0.069	0.044	27.947	-0.030	-0.030	0.000	0.000	0.000	0.000
87	B	82	THR	0	0.027	0.007	31.730	0.081	0.081	0.000	0.000	0.000	0.000
88	B	82	LEU	0	-0.013	0.008	28.255	-0.025	-0.025	0.000	0.000	0.000	0.000
89	B	83	GLN	0	0.005	-0.005	32.172	-0.448	-0.448	0.000	0.000	0.000	0.000
90	B	84	ALA	0	0.081	0.037	32.069	0.326	0.326	0.000	0.000	0.000	0.000
91	B	85	GLU	-1	-0.878	-0.941	31.902	9.231	9.231	0.000	0.000	0.000	0.000
92	B	86	ASP	-1	-0.772	-0.833	28.455	10.452	10.452	0.000	0.000	0.000	0.000
93	B	87	SER	0	-0.006	0.015	27.164	0.510	0.510	0.000	0.000	0.000	0.000
94	B	88	ALA	0	-0.034	-0.027	23.861	-0.133	-0.133	0.000	0.000	0.000	0.000
95	B	89	ILE	0	0.008	0.024	18.305	-0.006	-0.006	0.000	0.000	0.000	0.000
96	B	90	TYR	0	-0.035	-0.047	19.475	-0.218	-0.218	0.000	0.000	0.000	0.000
97	B	91	TYR	0	0.012	-0.010	14.629	0.684	0.684	0.000	0.000	0.000	0.000
98	B	93	THR	0	-0.011	-0.042	12.295	1.057	1.057	0.000	0.000	0.000	0.000
99	B	94	ARG	1	0.803	0.865	7.839	-25.734	-25.734	0.000	0.000	0.000	0.000
100	B	95	ASP	-1	-0.781	-0.901	12.496	15.701	15.701	0.000	0.000	0.000	0.000
101	B	96	ARG	1	0.916	0.969	11.501	-18.811	-18.811	0.000	0.000	0.000	0.000
102	B	97	GLY	0	-0.018	-0.025	13.645	-0.089	-0.089	0.000	0.000	0.000	0.000
103	B	98	LEU	0	-0.043	-0.017	16.972	0.074	0.074	0.000	0.000	0.000	0.000
104	B	99	ARG	1	0.866	0.929	20.279	-11.667	-11.667	0.000	0.000	0.000	0.000
105	B	100	PHE	0	-0.022	-0.003	16.797	-0.302	-0.302	0.000	0.000	0.000	0.000
106	B	100	TYR	0	0.018	0.005	12.586	-0.522	-0.522	0.000	0.000	0.000	0.000
107	B	100	PHE	0	-0.007	-0.009	14.570	0.209	0.209	0.000	0.000	0.000	0.000
108	B	101	ASP	-1	-0.764	-0.859	10.086	24.289	24.289	0.000	0.000	0.000	0.000
109	B	102	TYR	0	0.009	0.012	4.848	0.770	0.770	0.000	0.000	0.000	0.000
110	B	103	TRP	0	-0.008	-0.009	8.949	-3.215	-3.215	0.000	0.000	0.000	0.000
111	B	104	GLY	0	0.080	0.061	8.840	3.030	3.030	0.000	0.000	0.000	0.000
112	B	105	GLN	0	-0.042	-0.034	10.143	0.795	0.795	0.000	0.000	0.000	0.000
113	B	106	GLY	0	-0.010	-0.002	12.491	-1.521	-1.521	0.000	0.000	0.000	0.000
114	B	107	THR	0	-0.048	-0.026	15.623	-0.128	-0.128	0.000	0.000	0.000	0.000
115	B	108	LEU	0	-0.017	-0.013	18.468	-0.427	-0.427	0.000	0.000	0.000	0.000
116	B	109	VAL	0	-0.006	0.006	21.970	-0.191	-0.191	0.000	0.000	0.000	0.000
117	B	110	THR	0	-0.037	-0.025	24.966	-0.147	-0.147	0.000	0.000	0.000	0.000
118	B	111	VAL	0	0.012	0.015	28.432	-0.130	-0.130	0.000	0.000	0.000	0.000
119	B	112	SER	0	-0.016	-0.018	31.488	-0.302	-0.302	0.000	0.000	0.000	0.000
120	B	113	SER	0	0.051	0.021	34.460	0.110	0.110	0.000	0.000	0.000	0.000
121	B	114	ALA	0	-0.052	-0.003	35.626	-0.169	-0.169	0.000	0.000	0.000	0.000
122	B	115	SER	0	0.022	-0.005	35.646	0.096	0.096	0.000	0.000	0.000	0.000
123	B	116	THR	0	-0.030	-0.017	30.837	0.034	0.034	0.000	0.000	0.000	0.000
124	B	117	LYS	1	0.842	0.933	33.007	-8.718	-8.718	0.000	0.000	0.000	0.000
125	B	118	GLY	0	0.058	0.031	31.433	0.282	0.282	0.000	0.000	0.000	0.000
126	B	119	PRO	0	-0.037	-0.007	29.357	-0.274	-0.274	0.000	0.000	0.000	0.000
127	B	120	SER	0	-0.038	-0.012	32.693	-0.167	-0.167	0.000	0.000	0.000	0.000
128	B	121	VAL	0	-0.004	-0.012	30.352	0.111	0.111	0.000	0.000	0.000	0.000
129	B	122	PHE	0	0.000	-0.005	33.484	-0.209	-0.209	0.000	0.000	0.000	0.000
130	B	123	PRO	0	0.007	0.009	34.704	0.279	0.279	0.000	0.000	0.000	0.000
131	B	124	LEU	0	-0.038	-0.010	33.414	-0.226	-0.226	0.000	0.000	0.000	0.000
132	B	125	ALA	0	0.029	0.003	35.872	0.226	0.226	0.000	0.000	0.000	0.000
133	B	126	PRO	0	0.029	0.024	38.222	-0.153	-0.153	0.000	0.000	0.000	0.000
134	B	127	CYS	0	-0.011	-0.014	41.117	-0.046	-0.046	0.000	0.000	0.000	0.000
135	B	128	SER	0	-0.025	-0.013	44.380	-0.128	-0.128	0.000	0.000	0.000	0.000
136	B	129	ARG	1	0.883	0.930	40.872	-7.651	-7.651	0.000	0.000	0.000	0.000
137	B	130	SER	0	0.001	-0.003	42.341	0.021	0.021	0.000	0.000	0.000	0.000
138	B	131	THR	0	0.006	-0.018	43.429	0.128	0.128	0.000	0.000	0.000	0.000
139	B	132	SER	0	-0.038	0.001	44.752	-0.001	-0.001	0.000	0.000	0.000	0.000
140	B	133	GLU	-1	-0.849	-0.903	40.631	7.644	7.644	0.000	0.000	0.000	0.000
141	B	134	SER	0	0.017	0.007	38.440	0.066	0.066	0.000	0.000	0.000	0.000
142	B	135	THR	0	-0.078	-0.031	33.746	0.322	0.322	0.000	0.000	0.000	0.000
143	B	136	ALA	0	0.050	0.032	35.606	-0.209	-0.209	0.000	0.000	0.000	0.000
144	B	137	ALA	0	-0.007	-0.007	33.588	0.334	0.334	0.000	0.000	0.000	0.000
145	B	138	LEU	0	-0.011	0.004	32.404	-0.277	-0.277	0.000	0.000	0.000	0.000
146	B	139	GLY	0	0.059	-0.005	31.093	0.281	0.281	0.000	0.000	0.000	0.000
147	B	140	CYS	0	-0.087	-0.016	26.937	0.127	0.127	0.000	0.000	0.000	0.000
148	B	141	LEU	0	0.022	0.018	31.343	0.196	0.196	0.000	0.000	0.000	0.000
149	B	142	VAL	0	-0.016	-0.006	28.179	-0.202	-0.202	0.000	0.000	0.000	0.000
150	B	143	LYS	1	0.917	0.921	31.523	-8.322	-8.322	0.000	0.000	0.000	0.000
151	B	144	ASP	-1	-0.806	-0.890	34.411	8.390	8.390	0.000	0.000	0.000	0.000
152	B	145	TYR	0	-0.009	-0.019	27.526	-0.143	-0.143	0.000	0.000	0.000	0.000
153	B	146	PHE	0	0.027	0.037	31.172	0.020	0.020	0.000	0.000	0.000	0.000
154	B	147	PRO	0	0.014	0.006	27.513	-0.157	-0.157	0.000	0.000	0.000	0.000
155	B	148	GLU	-1	-0.783	-0.873	25.270	12.355	12.355	0.000	0.000	0.000	0.000
156	B	149	PRO	0	-0.005	-0.015	21.149	-0.031	-0.031	0.000	0.000	0.000	0.000
157	B	150	VAL	0	-0.006	-0.021	24.076	-0.148	-0.148	0.000	0.000	0.000	0.000
158	B	151	THR	0	-0.045	-0.015	18.866	0.744	0.744	0.000	0.000	0.000	0.000
159	B	152	VAL	0	-0.001	-0.012	21.772	-0.610	-0.610	0.000	0.000	0.000	0.000
160	B	153	SER	0	-0.004	0.006	20.243	0.714	0.714	0.000	0.000	0.000	0.000
161	B	154	TRP	0	-0.002	0.011	22.210	-0.869	-0.869	0.000	0.000	0.000	0.000
162	B	155	ASN	0	-0.033	-0.035	23.548	0.216	0.216	0.000	0.000	0.000	0.000
163	B	156	SER	0	0.002	-0.017	22.034	0.106	0.106	0.000	0.000	0.000	0.000
164	B	157	GLY	0	0.022	0.025	19.054	0.670	0.670	0.000	0.000	0.000	0.000
165	B	158	ALA	0	-0.026	-0.002	19.619	0.487	0.487	0.000	0.000	0.000	0.000
166	B	159	LEU	0	-0.081	-0.029	21.957	-0.148	-0.148	0.000	0.000	0.000	0.000
167	B	160	THR	0	0.044	0.005	18.127	-0.003	-0.003	0.000	0.000	0.000	0.000
168	B	161	SER	0	-0.002	-0.001	21.353	0.003	0.003	0.000	0.000	0.000	0.000
169	B	162	GLY	0	0.059	0.021	23.330	-0.426	-0.426	0.000	0.000	0.000	0.000
170	B	163	VAL	0	-0.062	-0.028	22.807	-0.483	-0.483	0.000	0.000	0.000	0.000
171	B	164	HIS	0	0.016	0.016	23.938	0.533	0.533	0.000	0.000	0.000	0.000
172	B	165	THR	0	-0.001	0.000	23.352	-0.699	-0.699	0.000	0.000	0.000	0.000
173	B	166	PHE	0	-0.011	0.002	24.957	0.303	0.303	0.000	0.000	0.000	0.000
174	B	167	PRO	0	0.011	0.009	26.427	0.204	0.204	0.000	0.000	0.000	0.000
175	B	168	ALA	0	0.010	0.005	27.386	-0.445	-0.445	0.000	0.000	0.000	0.000
176	B	169	VAL	0	-0.011	0.005	29.499	-0.048	-0.048	0.000	0.000	0.000	0.000
177	B	170	LEU	0	-0.031	-0.017	33.025	0.011	0.011	0.000	0.000	0.000	0.000
178	B	171	GLN	0	-0.015	-0.018	34.753	-0.362	-0.362	0.000	0.000	0.000	0.000
179	B	172	SER	0	0.022	0.007	37.981	0.069	0.069	0.000	0.000	0.000	0.000
180	B	173	SER	0	0.001	-0.003	39.704	-0.067	-0.067	0.000	0.000	0.000	0.000
181	B	173	GLY	0	0.002	0.001	37.524	-0.017	-0.017	0.000	0.000	0.000	0.000
182	B	174	LEU	0	-0.049	-0.009	35.012	0.261	0.261	0.000	0.000	0.000	0.000
183	B	175	TYR	0	0.034	0.008	30.258	-0.174	-0.174	0.000	0.000	0.000	0.000
184	B	176	SER	0	-0.013	-0.018	32.576	-0.216	-0.216	0.000	0.000	0.000	0.000
185	B	177	LEU	0	-0.022	0.011	26.156	0.000	0.000	0.000	0.000	0.000	0.000
186	B	178	SER	0	0.042	0.013	30.643	-0.166	-0.166	0.000	0.000	0.000	0.000
187	B	179	SER	0	-0.015	-0.009	25.602	0.271	0.271	0.000	0.000	0.000	0.000
188	B	180	VAL	0	0.033	0.005	28.330	-0.357	-0.357	0.000	0.000	0.000	0.000
189	B	181	VAL	0	0.010	0.005	26.879	0.528	0.528	0.000	0.000	0.000	0.000
190	B	182	THR	0	-0.012	0.010	28.890	-0.410	-0.410	0.000	0.000	0.000	0.000
191	B	183	VAL	0	-0.026	-0.019	29.702	0.408	0.408	0.000	0.000	0.000	0.000
192	B	184	PRO	0	0.054	0.031	31.947	-0.266	-0.266	0.000	0.000	0.000	0.000
193	B	185	SER	0	0.081	0.005	34.868	0.111	0.111	0.000	0.000	0.000	0.000
194	B	186	SER	0	-0.052	-0.021	37.298	-0.075	-0.075	0.000	0.000	0.000	0.000
195	B	187	SER	0	-0.033	-0.027	34.253	0.108	0.108	0.000	0.000	0.000	0.000
196	B	188	LEU	0	-0.017	0.014	35.818	0.094	0.094	0.000	0.000	0.000	0.000
197	B	189	GLY	0	0.051	0.035	38.092	-0.278	-0.278	0.000	0.000	0.000	0.000
198	B	190	THR	0	-0.059	-0.013	36.989	-0.185	-0.185	0.000	0.000	0.000	0.000
199	B	191	LYS	1	0.953	0.985	28.593	-10.912	-10.912	0.000	0.000	0.000	0.000
200	B	192	THR	0	-0.022	-0.019	31.320	-0.190	-0.190	0.000	0.000	0.000	0.000
201	B	193	TYR	0	0.040	0.017	29.607	0.518	0.518	0.000	0.000	0.000	0.000
202	B	194	THR	0	0.009	-0.007	28.669	-0.501	-0.501	0.000	0.000	0.000	0.000
203	B	196	ASN	0	-0.010	-0.028	23.317	-0.015	-0.015	0.000	0.000	0.000	0.000
204	B	197	VAL	0	0.027	0.008	24.038	0.538	0.538	0.000	0.000	0.000	0.000
205	B	198	ASP	-1	-0.850	-0.915	21.773	14.000	14.000	0.000	0.000	0.000	0.000
206	B	199	HIS	0	0.052	0.048	23.999	0.182	0.182	0.000	0.000	0.000	0.000
207	B	200	LYS	1	0.930	0.933	18.511	-16.072	-16.072	0.000	0.000	0.000	0.000
208	B	201	PRO	0	-0.013	0.008	24.048	-0.270	-0.270	0.000	0.000	0.000	0.000
209	B	202	SER	0	-0.011	-0.030	26.646	-0.405	-0.405	0.000	0.000	0.000	0.000
210	B	203	ASN	0	-0.069	-0.029	26.847	-0.032	-0.032	0.000	0.000	0.000	0.000
211	B	204	THR	0	0.012	0.013	27.799	-0.399	-0.399	0.000	0.000	0.000	0.000
212	B	205	LYS	1	0.826	0.912	23.338	-12.372	-12.372	0.000	0.000	0.000	0.000
213	B	206	VAL	0	-0.013	-0.020	27.225	-0.424	-0.424	0.000	0.000	0.000	0.000
214	B	207	ASP	-1	-0.781	-0.869	26.443	12.631	12.631	0.000	0.000	0.000	0.000
215	B	208	LYS	1	0.927	0.972	29.335	-9.455	-9.455	0.000	0.000	0.000	0.000
216	B	209	ARG	1	0.939	0.964	31.423	-8.968	-8.968	0.000	0.000	0.000	0.000
217	B	210	VAL	0	-0.010	-0.009	32.326	-0.226	-0.226	0.000	0.000	0.000	0.000
218	B	211	GLU	-1	-0.893	-0.946	34.751	8.228	8.228	0.000	0.000	0.000	0.000

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