FMO DATABASE

FMODB ID: 6G36Z

Calculation Name: 1B6D-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1B6D

Chain ID: A

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	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	210
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2100493.001801
FMO2-HF: Nuclear repulsion	2019689.836673
FMO2-HF: Total energy	-80803.165128
FMO2-MP2: Total energy	-81039.333838

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:1:ASP)

Summations of interaction energy for fragment #1(A:1: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.
17.468	24.489	1.813	-3.474	-5.359	0.014

Interaction energy analysis for fragmet #1(A:1:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.927 / q_NPA : -0.966

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	3	GLN	0	-0.021	-0.020	2.983	1.381	4.518	0.287	-1.566	-1.857	-0.005
4	A	4	MET	0	-0.014	0.023	5.477	-2.917	-2.917	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.017	-0.017	8.609	-0.307	-0.307	0.000	0.000	0.000	0.000
6	A	6	GLN	0	-0.029	-0.055	11.606	-0.003	-0.003	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.034	0.008	14.610	-0.384	-0.384	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.045	0.023	18.148	-0.227	-0.227	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.064	0.021	18.346	0.271	0.271	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.038	-0.022	19.875	0.208	0.208	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.008	0.014	23.226	-0.094	-0.094	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.001	0.001	26.394	-0.041	-0.041	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.018	-0.005	29.964	-0.097	-0.097	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.045	-0.041	32.074	-0.087	-0.087	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.015	-0.006	34.401	0.161	0.161	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.007	0.002	34.882	-0.244	-0.244	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.847	-0.902	33.027	8.717	8.717	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.972	0.993	29.423	-9.279	-9.279	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.041	-0.020	25.331	0.044	0.044	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.019	-0.019	23.608	-0.078	-0.078	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.054	-0.007	18.692	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	THR	0	0.016	-0.002	18.563	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	23	CYS	0	-0.020	0.004	12.975	0.166	0.166	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.014	-0.004	13.080	-0.727	-0.727	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.042	0.020	9.014	1.430	1.430	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.035	-0.016	5.936	-0.354	-0.354	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.024	-0.016	6.260	0.689	0.689	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.890	-0.950	9.415	18.772	18.772	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.012	0.012	8.515	1.260	1.260	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.022	0.013	11.338	-1.047	-1.047	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.023	-0.003	15.038	0.108	0.108	0.000	0.000	0.000	0.000
32	A	32	TYR	0	-0.016	0.003	12.272	-1.203	-1.203	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.022	0.014	11.687	1.763	1.763	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.008	0.012	13.597	-2.302	-2.302	0.000	0.000	0.000	0.000
35	A	35	TRP	0	0.072	0.022	14.986	0.861	0.861	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.032	-0.042	14.298	-1.131	-1.131	0.000	0.000	0.000	0.000
37	A	37	GLN	0	0.013	0.008	18.638	-0.262	-0.262	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.011	-0.013	19.419	0.432	0.432	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.831	0.924	21.928	-11.121	-11.121	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.052	0.001	24.758	0.388	0.388	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.021	0.020	25.051	-0.398	-0.398	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.888	0.958	24.916	-11.053	-11.053	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.040	0.023	21.603	0.494	0.494	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.020	-0.001	17.367	-0.585	-0.585	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.907	0.966	20.265	-12.107	-12.107	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.011	0.017	17.842	0.193	0.193	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.071	-0.043	20.569	-0.810	-0.810	0.000	0.000	0.000	0.000
48	A	48	ILE	0	0.009	0.004	19.883	-0.557	-0.557	0.000	0.000	0.000	0.000
49	A	49	HIS	0	0.022	0.011	17.146	0.616	0.616	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.028	0.017	17.373	-0.652	-0.652	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.017	0.013	17.418	-0.723	-0.723	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.084	-0.064	18.613	-0.513	-0.513	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.004	0.014	21.884	-0.750	-0.750	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.049	-0.017	23.114	0.405	0.405	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.902	-0.952	23.005	12.448	12.448	0.000	0.000	0.000	0.000
56	A	56	THR	0	0.021	-0.001	25.791	-0.370	-0.370	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.032	-0.021	28.941	0.144	0.144	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.065	-0.019	25.343	-0.081	-0.081	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.001	-0.004	28.647	-0.190	-0.190	0.000	0.000	0.000	0.000
60	A	60	SER	0	0.072	0.014	29.401	0.294	0.294	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.774	0.888	29.511	-9.479	-9.479	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.015	-0.006	25.221	0.141	0.141	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.003	0.001	25.360	-0.163	-0.163	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.040	0.014	21.408	0.231	0.231	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.053	-0.019	20.952	-0.504	-0.504	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.038	0.018	19.608	0.505	0.505	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.007	-0.022	17.231	-0.298	-0.298	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.001	0.015	15.107	-0.516	-0.516	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.004	-0.014	12.621	1.248	1.248	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.845	-0.901	14.106	17.105	17.105	0.000	0.000	0.000	0.000
71	A	71	PHE	0	-0.004	0.002	13.299	-0.694	-0.694	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.057	-0.033	17.598	-0.169	-0.169	0.000	0.000	0.000	0.000
73	A	73	PHE	0	0.026	0.018	19.935	-0.214	-0.214	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.005	-0.024	21.659	-0.331	-0.331	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.022	0.011	25.369	-0.034	-0.034	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.003	-0.025	28.009	-0.124	-0.124	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.031	-0.014	31.379	-0.188	-0.188	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.039	-0.008	29.083	0.020	0.020	0.000	0.000	0.000	0.000
79	A	79	GLN	0	0.036	0.016	31.984	-0.432	-0.432	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.035	0.016	32.351	0.309	0.309	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.805	-0.900	31.954	9.267	9.267	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.844	-0.901	28.345	10.467	10.467	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.006	0.023	27.399	0.480	0.480	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.060	-0.046	24.068	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.006	0.019	19.084	-0.184	-0.184	0.000	0.000	0.000	0.000
86	A	86	TYR	0	-0.014	-0.018	19.751	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.010	0.011	14.297	0.193	0.193	0.000	0.000	0.000	0.000
88	A	89	GLN	0	0.037	0.023	10.278	-0.278	-0.278	0.000	0.000	0.000	0.000
89	A	90	GLN	0	0.064	0.018	4.700	-5.695	-5.622	-0.001	-0.001	-0.071	0.000
90	A	91	TYR	0	-0.069	-0.060	8.510	1.487	1.487	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.860	-0.907	8.223	27.025	27.025	0.000	0.000	0.000	0.000
92	A	93	SER	0	-0.049	-0.044	6.260	0.862	0.862	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.084	-0.013	6.251	0.668	0.668	0.000	0.000	0.000	0.000
94	A	95	PRO	0	0.033	0.019	2.613	-5.920	-2.608	1.498	-1.809	-3.001	0.019
95	A	96	LEU	0	0.031	-0.005	4.469	0.639	0.703	-0.001	-0.009	-0.054	0.000
96	A	97	THR	0	-0.015	0.006	3.412	-1.748	-1.313	0.030	-0.089	-0.376	0.000
97	A	98	PHE	0	-0.029	-0.029	6.247	-3.996	-3.996	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.049	0.035	8.987	1.701	1.701	0.000	0.000	0.000	0.000
99	A	100	GLY	0	-0.038	-0.032	11.253	-0.471	-0.471	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.026	0.013	13.431	-0.472	-0.472	0.000	0.000	0.000	0.000
101	A	102	THR	0	-0.045	-0.031	16.511	-0.067	-0.067	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.831	0.920	20.019	-12.051	-12.051	0.000	0.000	0.000	0.000
103	A	104	VAL	0	0.005	0.006	23.180	-0.208	-0.208	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.916	-0.976	26.145	10.511	10.511	0.000	0.000	0.000	0.000
105	A	106	ILE	0	0.026	0.011	29.504	-0.080	-0.080	0.000	0.000	0.000	0.000
106	A	107	LYS	1	0.916	0.971	32.828	-8.589	-8.589	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.822	0.891	35.334	-7.798	-7.798	0.000	0.000	0.000	0.000
108	A	109	THR	0	0.011	0.002	38.880	0.044	0.044	0.000	0.000	0.000	0.000
109	A	110	VAL	0	-0.002	0.004	41.827	0.101	0.101	0.000	0.000	0.000	0.000
110	A	111	ALA	0	-0.021	0.006	42.756	-0.152	-0.152	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.031	0.003	44.040	0.110	0.110	0.000	0.000	0.000	0.000
112	A	113	PRO	0	-0.006	0.012	44.025	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	114	SER	0	-0.023	0.001	45.788	-0.159	-0.159	0.000	0.000	0.000	0.000
114	A	115	VAL	0	0.000	-0.013	47.193	0.100	0.100	0.000	0.000	0.000	0.000
115	A	116	PHE	0	-0.037	-0.015	48.001	-0.192	-0.192	0.000	0.000	0.000	0.000
116	A	117	ILE	0	-0.003	0.000	48.881	0.124	0.124	0.000	0.000	0.000	0.000
117	A	118	PHE	0	-0.020	-0.011	48.015	-0.123	-0.123	0.000	0.000	0.000	0.000
118	A	119	PRO	0	0.006	0.012	50.330	0.105	0.105	0.000	0.000	0.000	0.000
119	A	120	PRO	0	0.033	0.016	50.627	0.043	0.043	0.000	0.000	0.000	0.000
120	A	121	SER	0	0.049	0.033	50.467	-0.100	-0.100	0.000	0.000	0.000	0.000
121	A	122	ASP	-1	-0.892	-0.956	52.666	5.652	5.652	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.995	-1.010	49.496	6.495	6.495	0.000	0.000	0.000	0.000
123	A	124	GLN	0	0.104	0.058	46.453	-0.034	-0.034	0.000	0.000	0.000	0.000
124	A	125	LEU	0	0.012	0.016	50.382	0.036	0.036	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.895	0.957	52.987	-6.018	-6.018	0.000	0.000	0.000	0.000
126	A	127	SER	0	-0.069	-0.044	48.251	0.016	0.016	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.015	0.009	49.504	0.065	0.065	0.000	0.000	0.000	0.000
128	A	129	THR	0	-0.072	-0.050	45.826	0.070	0.070	0.000	0.000	0.000	0.000
129	A	130	ALA	0	-0.018	0.003	49.255	-0.072	-0.072	0.000	0.000	0.000	0.000
130	A	131	SER	0	0.000	-0.010	45.333	0.079	0.079	0.000	0.000	0.000	0.000
131	A	132	VAL	0	-0.030	0.001	47.542	-0.098	-0.098	0.000	0.000	0.000	0.000
132	A	133	VAL	0	0.001	-0.001	44.154	0.133	0.133	0.000	0.000	0.000	0.000
133	A	134	CYS	0	-0.056	-0.020	45.458	-0.058	-0.058	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.022	0.003	43.016	0.192	0.192	0.000	0.000	0.000	0.000
135	A	136	LEU	0	0.000	0.007	42.331	-0.190	-0.190	0.000	0.000	0.000	0.000
136	A	137	ASN	0	0.025	-0.022	42.440	0.296	0.296	0.000	0.000	0.000	0.000
137	A	138	ASN	0	-0.008	-0.004	41.448	-0.016	-0.016	0.000	0.000	0.000	0.000
138	A	139	PHE	0	0.009	0.014	39.195	-0.133	-0.133	0.000	0.000	0.000	0.000
139	A	140	TYR	0	0.043	0.025	34.625	0.202	0.202	0.000	0.000	0.000	0.000
140	A	141	PRO	0	0.037	0.012	37.099	-0.207	-0.207	0.000	0.000	0.000	0.000
141	A	142	ARG	1	0.885	0.912	30.051	-10.099	-10.099	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.888	-0.918	36.665	7.898	7.898	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.004	0.006	38.208	-0.229	-0.229	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.833	0.911	40.407	-7.542	-7.542	0.000	0.000	0.000	0.000
145	A	146	VAL	0	0.058	0.012	42.733	-0.173	-0.173	0.000	0.000	0.000	0.000
146	A	147	GLN	0	-0.041	-0.008	44.411	0.163	0.163	0.000	0.000	0.000	0.000
147	A	148	TRP	0	0.026	0.004	44.699	-0.287	-0.287	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.851	0.904	49.087	-6.120	-6.120	0.000	0.000	0.000	0.000
149	A	150	VAL	0	0.017	0.017	51.913	-0.044	-0.044	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.786	-0.888	54.621	5.392	5.392	0.000	0.000	0.000	0.000
151	A	152	ASN	0	-0.040	-0.034	56.917	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	153	ALA	0	0.007	0.027	54.954	0.028	0.028	0.000	0.000	0.000	0.000
153	A	154	LEU	0	0.002	-0.009	49.356	0.057	0.057	0.000	0.000	0.000	0.000
154	A	155	GLN	0	-0.027	0.003	47.979	0.029	0.029	0.000	0.000	0.000	0.000
155	A	156	SER	0	-0.009	-0.029	44.941	0.103	0.103	0.000	0.000	0.000	0.000
156	A	157	GLY	0	-0.009	0.011	41.726	-0.057	-0.057	0.000	0.000	0.000	0.000
157	A	158	ASN	0	-0.005	-0.005	42.787	0.090	0.090	0.000	0.000	0.000	0.000
158	A	159	SER	0	-0.015	-0.017	42.101	-0.210	-0.210	0.000	0.000	0.000	0.000
159	A	160	GLN	0	0.001	0.014	37.994	0.024	0.024	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.765	-0.869	37.866	7.626	7.626	0.000	0.000	0.000	0.000
161	A	162	SER	0	-0.059	-0.008	35.051	0.344	0.344	0.000	0.000	0.000	0.000
162	A	163	VAL	0	-0.009	-0.012	33.204	-0.253	-0.253	0.000	0.000	0.000	0.000
163	A	164	THR	0	-0.010	-0.004	33.557	0.207	0.207	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-0.796	-0.883	27.927	10.885	10.885	0.000	0.000	0.000	0.000
165	A	166	GLN	0	-0.051	-0.049	31.575	-0.018	-0.018	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.753	-0.868	32.870	8.631	8.631	0.000	0.000	0.000	0.000
167	A	168	SER	0	-0.027	-0.019	32.626	-0.087	-0.087	0.000	0.000	0.000	0.000
168	A	169	LYS	1	0.826	0.899	34.489	-8.278	-8.278	0.000	0.000	0.000	0.000
169	A	170	ASP	-1	-0.810	-0.890	38.196	7.620	7.620	0.000	0.000	0.000	0.000
170	A	171	SER	0	-0.012	0.000	35.263	-0.099	-0.099	0.000	0.000	0.000	0.000
171	A	172	THR	0	-0.053	-0.031	36.666	0.045	0.045	0.000	0.000	0.000	0.000
172	A	173	TYR	0	-0.029	-0.017	32.279	0.137	0.137	0.000	0.000	0.000	0.000
173	A	174	SER	0	0.054	0.030	37.437	-0.361	-0.361	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.012	-0.001	37.750	0.289	0.289	0.000	0.000	0.000	0.000
175	A	176	SER	0	-0.013	0.003	39.277	-0.297	-0.297	0.000	0.000	0.000	0.000
176	A	177	SER	0	0.017	-0.014	40.056	0.143	0.143	0.000	0.000	0.000	0.000
177	A	178	THR	0	-0.017	-0.020	41.801	-0.191	-0.191	0.000	0.000	0.000	0.000
178	A	179	LEU	0	0.009	0.030	43.223	0.087	0.087	0.000	0.000	0.000	0.000
179	A	180	THR	0	0.015	-0.020	43.220	-0.119	-0.119	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.032	-0.008	46.086	-0.020	-0.020	0.000	0.000	0.000	0.000
181	A	182	SER	0	0.055	0.012	49.224	-0.029	-0.029	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.901	0.921	50.571	-5.721	-5.721	0.000	0.000	0.000	0.000
183	A	184	ALA	0	0.007	0.004	53.612	-0.119	-0.119	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.815	-0.895	52.477	5.947	5.947	0.000	0.000	0.000	0.000
185	A	186	TYR	0	0.047	0.024	53.025	-0.078	-0.078	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.786	-0.892	54.813	5.395	5.395	0.000	0.000	0.000	0.000
187	A	188	LYS	1	0.795	0.902	55.713	-5.838	-5.838	0.000	0.000	0.000	0.000
188	A	189	HIS	1	0.839	0.922	55.684	-5.712	-5.712	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.943	0.975	58.914	-4.994	-4.994	0.000	0.000	0.000	0.000
190	A	191	VAL	0	-0.014	-0.002	57.865	0.041	0.041	0.000	0.000	0.000	0.000
191	A	192	TYR	0	-0.001	0.019	52.598	0.107	0.107	0.000	0.000	0.000	0.000
192	A	193	ALA	0	0.008	-0.021	53.709	-0.041	-0.041	0.000	0.000	0.000	0.000
193	A	195	GLU	-1	-0.824	-0.906	49.598	6.118	6.118	0.000	0.000	0.000	0.000
194	A	196	VAL	0	0.049	0.015	45.349	0.151	0.151	0.000	0.000	0.000	0.000
195	A	197	THR	0	-0.020	-0.009	46.222	-0.181	-0.181	0.000	0.000	0.000	0.000
196	A	198	HIS	0	0.012	-0.010	41.090	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	199	GLN	0	0.061	0.027	41.878	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	200	GLY	0	-0.022	-0.014	45.093	-0.100	-0.100	0.000	0.000	0.000	0.000
199	A	201	LEU	0	-0.061	-0.031	47.126	-0.112	-0.112	0.000	0.000	0.000	0.000
200	A	202	SER	0	0.007	0.014	49.675	0.029	0.029	0.000	0.000	0.000	0.000
201	A	203	SER	0	-0.006	-0.010	52.506	-0.048	-0.048	0.000	0.000	0.000	0.000
202	A	204	PRO	0	-0.023	-0.019	50.654	0.035	0.035	0.000	0.000	0.000	0.000
203	A	205	VAL	0	0.006	0.024	50.749	-0.141	-0.141	0.000	0.000	0.000	0.000
204	A	206	THR	0	0.018	-0.001	51.315	0.146	0.146	0.000	0.000	0.000	0.000
205	A	207	LYS	1	0.884	0.971	51.880	-6.046	-6.046	0.000	0.000	0.000	0.000
206	A	208	SER	0	0.018	-0.012	53.518	0.059	0.059	0.000	0.000	0.000	0.000
207	A	209	PHE	0	0.021	0.018	53.261	-0.068	-0.068	0.000	0.000	0.000	0.000
208	A	210	ASN	0	-0.016	-0.010	57.662	-0.072	-0.072	0.000	0.000	0.000	0.000
209	A	211	ARG	1	0.827	0.899	57.413	-5.423	-5.423	0.000	0.000	0.000	0.000
210	A	212	GLY	0	0.004	0.015	59.590	-0.134	-0.134	0.000	0.000	0.000	0.000

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