FMO DATABASE

FMODB ID: K9143

Calculation Name: 1B35-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1B35

Chain ID: B

ChEMBL ID:

UniProt ID: P13418

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptH
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	255
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2880179.097517
FMO2-HF: Nuclear repulsion	2780198.534075
FMO2-HF: Total energy	-99980.563443
FMO2-MP2: Total energy	-100275.003473

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:16:GLU)

Summations of interaction energy for fragment #1(B:16: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.
48.665	49.331	0.016	0.148	-0.831	0.004

Interaction energy analysis for fragmet #1(B:16:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.951 / q_NPA : -0.996

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	18	SER	0	-0.034	-0.019	3.293	-3.816	-3.150	0.016	0.148	-0.831	0.004
4	B	19	HIS	0	0.009	0.018	5.950	1.381	1.381	0.000	0.000	0.000	0.000
5	B	20	ILE	0	-0.024	-0.006	9.101	-0.181	-0.181	0.000	0.000	0.000	0.000
6	B	21	GLU	-1	-0.887	-0.934	12.817	19.707	19.707	0.000	0.000	0.000	0.000
7	B	22	ASN	0	-0.006	-0.015	14.561	-0.498	-0.498	0.000	0.000	0.000	0.000
8	B	23	GLU	-1	-0.847	-0.935	16.512	14.749	14.749	0.000	0.000	0.000	0.000
9	B	24	ASP	-1	-0.971	-0.987	19.220	12.912	12.912	0.000	0.000	0.000	0.000
10	B	25	LYS	1	0.950	0.959	21.547	-12.494	-12.494	0.000	0.000	0.000	0.000
11	B	26	ARG	1	0.872	0.964	18.097	-14.529	-14.529	0.000	0.000	0.000	0.000
12	B	27	LEU	0	0.037	0.019	23.292	-0.331	-0.331	0.000	0.000	0.000	0.000
13	B	28	THR	0	-0.027	-0.014	25.689	0.283	0.283	0.000	0.000	0.000	0.000
14	B	29	SER	0	-0.001	-0.004	27.625	-0.238	-0.238	0.000	0.000	0.000	0.000
15	B	30	GLU	-1	-0.961	-0.974	30.431	9.727	9.727	0.000	0.000	0.000	0.000
16	B	31	GLN	0	0.015	0.007	32.934	-0.170	-0.170	0.000	0.000	0.000	0.000
17	B	32	LYS	1	0.913	0.948	35.033	-8.350	-8.350	0.000	0.000	0.000	0.000
18	B	33	GLU	-1	-0.897	-0.951	38.348	6.956	6.956	0.000	0.000	0.000	0.000
19	B	34	ILE	0	-0.034	-0.024	41.677	0.039	0.039	0.000	0.000	0.000	0.000
20	B	35	VAL	0	-0.020	-0.004	38.866	-0.085	-0.085	0.000	0.000	0.000	0.000
21	B	36	HIS	0	-0.021	0.002	35.196	0.315	0.315	0.000	0.000	0.000	0.000
22	B	37	PHE	0	-0.017	-0.005	33.874	-0.123	-0.123	0.000	0.000	0.000	0.000
23	B	38	VAL	0	0.022	-0.012	31.502	0.144	0.144	0.000	0.000	0.000	0.000
24	B	39	SER	0	-0.047	-0.015	29.377	-0.193	-0.193	0.000	0.000	0.000	0.000
25	B	40	GLU	-1	-0.918	-0.964	26.760	10.610	10.610	0.000	0.000	0.000	0.000
26	B	41	GLY	0	-0.007	0.017	24.291	-0.130	-0.130	0.000	0.000	0.000	0.000
27	B	42	VAL	0	-0.020	-0.017	20.681	-0.008	-0.008	0.000	0.000	0.000	0.000
28	B	43	THR	0	-0.012	-0.019	23.294	-0.428	-0.428	0.000	0.000	0.000	0.000
29	B	44	PRO	0	-0.039	-0.007	23.696	0.131	0.131	0.000	0.000	0.000	0.000
30	B	45	SER	0	-0.001	0.011	24.965	-0.538	-0.538	0.000	0.000	0.000	0.000
31	B	46	THR	0	0.008	-0.007	25.756	0.416	0.416	0.000	0.000	0.000	0.000
32	B	47	THR	0	0.014	0.006	28.122	-0.391	-0.391	0.000	0.000	0.000	0.000
33	B	48	ALA	0	-0.047	-0.022	30.769	0.111	0.111	0.000	0.000	0.000	0.000
34	B	49	LEU	0	-0.011	-0.002	32.641	-0.154	-0.154	0.000	0.000	0.000	0.000
35	B	50	PRO	0	-0.007	-0.011	29.505	0.203	0.203	0.000	0.000	0.000	0.000
36	B	51	ASP	-1	-0.909	-0.949	29.255	9.716	9.716	0.000	0.000	0.000	0.000
37	B	52	ILE	0	-0.007	-0.002	31.680	-0.280	-0.280	0.000	0.000	0.000	0.000
38	B	53	VAL	0	0.011	0.015	34.847	-0.007	-0.007	0.000	0.000	0.000	0.000
39	B	54	ASN	0	-0.017	-0.009	37.335	-0.145	-0.145	0.000	0.000	0.000	0.000
40	B	55	LEU	0	0.013	0.003	40.918	0.002	0.002	0.000	0.000	0.000	0.000
41	B	56	SER	0	0.007	-0.002	44.085	-0.063	-0.063	0.000	0.000	0.000	0.000
42	B	57	THR	0	0.069	0.014	46.125	-0.039	-0.039	0.000	0.000	0.000	0.000
43	B	58	ASN	0	0.037	0.020	48.595	-0.172	-0.172	0.000	0.000	0.000	0.000
44	B	59	TYR	0	-0.055	-0.019	48.267	-0.157	-0.157	0.000	0.000	0.000	0.000
45	B	60	LEU	0	0.029	0.006	46.460	-0.109	-0.109	0.000	0.000	0.000	0.000
46	B	61	ASP	-1	-0.765	-0.880	50.870	5.852	5.852	0.000	0.000	0.000	0.000
47	B	62	LYS	1	0.766	0.883	53.739	-5.750	-5.750	0.000	0.000	0.000	0.000
48	B	63	ASN	0	-0.012	-0.004	51.765	-0.068	-0.068	0.000	0.000	0.000	0.000
49	B	64	THR	0	-0.006	-0.002	54.115	-0.106	-0.106	0.000	0.000	0.000	0.000
50	B	65	ARG	1	0.813	0.921	49.530	-6.138	-6.138	0.000	0.000	0.000	0.000
51	B	66	GLU	-1	-0.851	-0.924	53.998	5.245	5.245	0.000	0.000	0.000	0.000
52	B	67	ASP	-1	-0.921	-0.957	54.765	5.562	5.562	0.000	0.000	0.000	0.000
53	B	68	ARG	1	0.852	0.924	55.575	-5.273	-5.273	0.000	0.000	0.000	0.000
54	B	69	ILE	0	0.016	0.015	51.397	0.056	0.056	0.000	0.000	0.000	0.000
55	B	70	HIS	0	-0.026	-0.019	54.837	-0.124	-0.124	0.000	0.000	0.000	0.000
56	B	71	SER	0	-0.043	-0.028	53.809	0.077	0.077	0.000	0.000	0.000	0.000
57	B	72	ILE	0	0.047	0.001	53.377	-0.101	-0.101	0.000	0.000	0.000	0.000
58	B	73	LYS	1	0.995	0.988	55.343	-5.595	-5.595	0.000	0.000	0.000	0.000
59	B	74	ASP	-1	-0.765	-0.860	57.413	5.296	5.296	0.000	0.000	0.000	0.000
60	B	75	PHE	0	-0.040	-0.038	57.589	-0.096	-0.096	0.000	0.000	0.000	0.000
61	B	76	LEU	0	-0.032	-0.016	59.855	-0.079	-0.079	0.000	0.000	0.000	0.000
62	B	77	SER	0	0.007	0.008	62.444	-0.074	-0.074	0.000	0.000	0.000	0.000
63	B	78	ARG	1	0.843	0.937	60.468	-5.133	-5.133	0.000	0.000	0.000	0.000
64	B	79	PRO	0	0.022	0.022	66.398	-0.008	-0.008	0.000	0.000	0.000	0.000
65	B	80	ILE	0	-0.054	-0.019	68.364	0.015	0.015	0.000	0.000	0.000	0.000
66	B	81	ILE	0	0.017	0.002	71.255	-0.038	-0.038	0.000	0.000	0.000	0.000
67	B	82	ILE	0	-0.062	-0.026	73.989	0.029	0.029	0.000	0.000	0.000	0.000
68	B	83	ALA	0	-0.028	-0.033	75.933	-0.018	-0.018	0.000	0.000	0.000	0.000
69	B	84	THR	0	-0.001	0.022	79.318	0.030	0.030	0.000	0.000	0.000	0.000
70	B	85	ASN	0	-0.059	-0.019	81.957	0.006	0.006	0.000	0.000	0.000	0.000
71	B	86	LEU	0	0.045	0.021	85.531	-0.011	-0.011	0.000	0.000	0.000	0.000
72	B	87	TRP	0	-0.026	-0.008	89.234	0.014	0.014	0.000	0.000	0.000	0.000
73	B	88	SER	0	0.029	0.008	91.586	-0.029	-0.029	0.000	0.000	0.000	0.000
74	B	89	VAL	0	0.011	0.027	95.073	-0.002	-0.002	0.000	0.000	0.000	0.000
75	B	90	SER	0	-0.091	-0.042	98.233	-0.035	-0.035	0.000	0.000	0.000	0.000
76	B	91	ASP	-1	-0.832	-0.915	93.890	3.384	3.384	0.000	0.000	0.000	0.000
77	B	92	PRO	0	0.002	-0.013	97.229	-0.008	-0.008	0.000	0.000	0.000	0.000
78	B	93	VAL	0	0.021	-0.002	96.930	0.039	0.039	0.000	0.000	0.000	0.000
79	B	94	GLU	-1	-0.940	-0.975	94.908	3.238	3.238	0.000	0.000	0.000	0.000
80	B	95	LYS	1	0.870	0.956	92.551	-3.375	-3.375	0.000	0.000	0.000	0.000
81	B	96	GLN	0	0.021	0.015	87.377	0.018	0.018	0.000	0.000	0.000	0.000
82	B	97	LEU	0	-0.031	-0.012	88.345	0.006	0.006	0.000	0.000	0.000	0.000
83	B	98	TYR	0	0.018	0.008	79.318	0.034	0.034	0.000	0.000	0.000	0.000
84	B	99	THR	0	-0.031	-0.013	82.625	-0.007	-0.007	0.000	0.000	0.000	0.000
85	B	100	ALA	0	-0.012	-0.017	77.461	0.025	0.025	0.000	0.000	0.000	0.000
86	B	101	ASN	0	0.025	0.003	76.116	-0.048	-0.048	0.000	0.000	0.000	0.000
87	B	102	PHE	0	0.049	0.039	72.289	0.042	0.042	0.000	0.000	0.000	0.000
88	B	103	PRO	0	0.080	0.013	68.288	-0.030	-0.030	0.000	0.000	0.000	0.000
89	B	104	GLU	-1	-0.768	-0.883	70.040	4.341	4.341	0.000	0.000	0.000	0.000
90	B	105	VAL	0	-0.013	-0.028	71.245	0.022	0.022	0.000	0.000	0.000	0.000
91	B	106	LEU	0	-0.045	-0.012	68.078	0.015	0.015	0.000	0.000	0.000	0.000
92	B	107	ILE	0	0.015	0.000	65.567	0.062	0.062	0.000	0.000	0.000	0.000
93	B	108	SER	0	0.023	0.020	67.112	0.037	0.037	0.000	0.000	0.000	0.000
94	B	109	ASN	0	-0.014	0.001	67.271	0.049	0.049	0.000	0.000	0.000	0.000
95	B	110	ALA	0	0.045	0.010	65.646	0.066	0.066	0.000	0.000	0.000	0.000
96	B	111	MET	0	-0.001	0.011	62.941	0.077	0.077	0.000	0.000	0.000	0.000
97	B	112	TYR	0	-0.005	-0.030	62.262	0.089	0.089	0.000	0.000	0.000	0.000
98	B	113	GLN	0	-0.006	-0.008	61.977	0.160	0.160	0.000	0.000	0.000	0.000
99	B	114	ASP	-1	-0.926	-0.967	59.297	5.221	5.221	0.000	0.000	0.000	0.000
100	B	115	LYS	1	0.862	0.926	56.548	-5.308	-5.308	0.000	0.000	0.000	0.000
101	B	116	LEU	0	0.004	0.009	57.329	0.070	0.070	0.000	0.000	0.000	0.000
102	B	117	LYS	1	0.921	0.971	57.104	-5.198	-5.198	0.000	0.000	0.000	0.000
103	B	118	GLY	0	0.029	0.024	53.905	0.075	0.075	0.000	0.000	0.000	0.000
104	B	119	PHE	0	-0.025	-0.016	53.373	0.118	0.118	0.000	0.000	0.000	0.000
105	B	120	VAL	0	-0.027	-0.004	55.161	-0.078	-0.078	0.000	0.000	0.000	0.000
106	B	121	GLY	0	-0.019	-0.012	57.710	-0.113	-0.113	0.000	0.000	0.000	0.000
107	B	122	LEU	0	-0.007	-0.002	59.280	0.078	0.078	0.000	0.000	0.000	0.000
108	B	123	ARG	1	0.893	0.933	61.873	-4.872	-4.872	0.000	0.000	0.000	0.000
109	B	124	ALA	0	-0.004	-0.005	62.898	0.066	0.066	0.000	0.000	0.000	0.000
110	B	125	THR	0	-0.006	0.003	65.444	-0.085	-0.085	0.000	0.000	0.000	0.000
111	B	126	LEU	0	-0.028	-0.008	68.568	0.040	0.040	0.000	0.000	0.000	0.000
112	B	127	VAL	0	0.012	0.019	70.824	-0.062	-0.062	0.000	0.000	0.000	0.000
113	B	128	VAL	0	-0.011	-0.004	73.187	0.017	0.017	0.000	0.000	0.000	0.000
114	B	129	LYS	1	0.948	0.977	75.325	-4.195	-4.195	0.000	0.000	0.000	0.000
115	B	130	VAL	0	-0.018	-0.004	78.295	0.009	0.009	0.000	0.000	0.000	0.000
116	B	131	GLN	0	-0.075	-0.047	78.843	-0.015	-0.015	0.000	0.000	0.000	0.000
117	B	132	VAL	0	0.018	0.002	82.777	-0.005	-0.005	0.000	0.000	0.000	0.000
118	B	133	ASN	0	-0.022	-0.014	85.376	0.041	0.041	0.000	0.000	0.000	0.000
119	B	134	SER	0	0.045	0.035	88.491	-0.009	-0.009	0.000	0.000	0.000	0.000
120	B	135	GLN	0	-0.043	-0.028	92.203	0.011	0.011	0.000	0.000	0.000	0.000
121	B	136	PRO	0	0.016	-0.026	94.716	-0.015	-0.015	0.000	0.000	0.000	0.000
122	B	137	PHE	0	-0.046	-0.001	97.134	-0.027	-0.027	0.000	0.000	0.000	0.000
123	B	138	GLN	0	-0.025	-0.011	95.343	0.004	0.004	0.000	0.000	0.000	0.000
124	B	139	GLN	0	0.004	0.012	97.733	0.003	0.003	0.000	0.000	0.000	0.000
125	B	140	GLY	0	0.081	0.024	95.971	-0.008	-0.008	0.000	0.000	0.000	0.000
126	B	141	ARG	1	0.832	0.930	91.398	-3.412	-3.412	0.000	0.000	0.000	0.000
127	B	142	LEU	0	-0.007	0.003	87.243	-0.011	-0.011	0.000	0.000	0.000	0.000
128	B	143	MET	0	0.000	-0.003	88.061	0.017	0.017	0.000	0.000	0.000	0.000
129	B	144	LEU	0	-0.012	0.011	80.546	0.010	0.010	0.000	0.000	0.000	0.000
130	B	145	GLN	0	0.060	0.023	84.837	-0.021	-0.021	0.000	0.000	0.000	0.000
131	B	146	TYR	0	0.023	-0.003	75.736	0.045	0.045	0.000	0.000	0.000	0.000
132	B	147	ILE	0	0.009	0.007	80.925	-0.035	-0.035	0.000	0.000	0.000	0.000
133	B	148	PRO	0	0.000	0.003	77.134	0.034	0.034	0.000	0.000	0.000	0.000
134	B	149	TYR	0	-0.001	-0.047	71.465	-0.044	-0.044	0.000	0.000	0.000	0.000
135	B	150	ALA	0	0.004	0.010	77.223	-0.022	-0.022	0.000	0.000	0.000	0.000
136	B	151	GLN	0	0.003	0.005	74.681	-0.093	-0.093	0.000	0.000	0.000	0.000
137	B	152	TYR	0	0.022	0.014	71.866	0.002	0.002	0.000	0.000	0.000	0.000
138	B	153	MET	0	-0.094	-0.037	78.563	-0.037	-0.037	0.000	0.000	0.000	0.000
139	B	154	PRO	0	0.102	0.041	81.731	-0.044	-0.044	0.000	0.000	0.000	0.000
140	B	155	ASN	0	0.038	0.025	84.679	-0.013	-0.013	0.000	0.000	0.000	0.000
141	B	156	ARG	1	0.952	0.967	84.193	-3.740	-3.740	0.000	0.000	0.000	0.000
142	B	157	VAL	0	0.011	0.008	83.204	-0.028	-0.028	0.000	0.000	0.000	0.000
143	B	158	THR	0	-0.006	-0.010	86.370	-0.025	-0.025	0.000	0.000	0.000	0.000
144	B	159	LEU	0	-0.037	-0.016	89.689	-0.033	-0.033	0.000	0.000	0.000	0.000
145	B	160	ILE	0	-0.041	-0.018	86.514	-0.032	-0.032	0.000	0.000	0.000	0.000
146	B	161	ASN	0	-0.017	-0.026	86.870	-0.021	-0.021	0.000	0.000	0.000	0.000
147	B	162	GLU	-1	-0.907	-0.930	91.097	3.312	3.312	0.000	0.000	0.000	0.000
148	B	163	THR	0	-0.022	0.003	94.212	-0.038	-0.038	0.000	0.000	0.000	0.000
149	B	164	LEU	0	0.086	0.036	93.285	0.046	0.046	0.000	0.000	0.000	0.000
150	B	165	GLN	0	0.009	-0.010	93.621	0.040	0.040	0.000	0.000	0.000	0.000
151	B	166	GLY	0	0.007	0.020	92.211	0.029	0.029	0.000	0.000	0.000	0.000
152	B	167	ARG	1	0.863	0.893	87.996	-3.498	-3.498	0.000	0.000	0.000	0.000
153	B	168	SER	0	-0.081	-0.055	88.642	0.037	0.037	0.000	0.000	0.000	0.000
154	B	169	GLY	0	0.036	0.016	89.476	0.015	0.015	0.000	0.000	0.000	0.000
155	B	170	CYS	0	-0.081	-0.008	84.635	0.034	0.034	0.000	0.000	0.000	0.000
156	B	171	PRO	0	0.003	-0.006	80.866	-0.011	-0.011	0.000	0.000	0.000	0.000
157	B	172	ARG	1	0.837	0.906	83.309	-3.532	-3.532	0.000	0.000	0.000	0.000
158	B	173	THR	0	-0.017	0.015	83.620	0.010	0.010	0.000	0.000	0.000	0.000
159	B	174	ASP	-1	-0.808	-0.907	85.942	3.503	3.503	0.000	0.000	0.000	0.000
160	B	175	LEU	0	-0.015	0.003	86.490	0.006	0.006	0.000	0.000	0.000	0.000
161	B	176	GLU	-1	-0.852	-0.938	89.851	3.286	3.286	0.000	0.000	0.000	0.000
162	B	177	LEU	0	0.000	-0.006	90.992	0.028	0.028	0.000	0.000	0.000	0.000
163	B	178	SER	0	-0.046	-0.016	92.875	0.014	0.014	0.000	0.000	0.000	0.000
164	B	179	VAL	0	-0.041	-0.022	91.723	-0.006	-0.006	0.000	0.000	0.000	0.000
165	B	180	GLY	0	-0.024	0.008	88.568	0.034	0.034	0.000	0.000	0.000	0.000
166	B	181	THR	0	-0.004	-0.005	84.129	-0.010	-0.010	0.000	0.000	0.000	0.000
167	B	182	GLU	-1	-0.844	-0.923	79.792	4.006	4.006	0.000	0.000	0.000	0.000
168	B	183	VAL	0	-0.024	-0.001	82.342	-0.038	-0.038	0.000	0.000	0.000	0.000
169	B	184	GLU	-1	-0.941	-0.981	75.944	4.200	4.200	0.000	0.000	0.000	0.000
170	B	185	MET	0	-0.024	0.010	78.224	-0.025	-0.025	0.000	0.000	0.000	0.000
171	B	186	ARG	1	0.982	0.992	70.153	-4.316	-4.316	0.000	0.000	0.000	0.000
172	B	187	ILE	0	-0.010	-0.018	73.944	-0.045	-0.045	0.000	0.000	0.000	0.000
173	B	188	PRO	0	0.006	0.022	71.038	0.069	0.069	0.000	0.000	0.000	0.000
174	B	189	TYR	0	0.008	0.006	66.670	-0.057	-0.057	0.000	0.000	0.000	0.000
175	B	190	VAL	0	-0.040	-0.029	69.501	0.036	0.036	0.000	0.000	0.000	0.000
176	B	191	SER	0	0.041	0.026	69.310	-0.064	-0.064	0.000	0.000	0.000	0.000
177	B	192	PRO	0	-0.011	0.000	69.202	0.048	0.048	0.000	0.000	0.000	0.000
178	B	193	HIS	0	-0.016	0.012	65.924	0.107	0.107	0.000	0.000	0.000	0.000
179	B	194	LEU	0	0.029	0.000	62.436	-0.006	-0.006	0.000	0.000	0.000	0.000
180	B	195	TYR	0	-0.036	-0.006	58.862	0.006	0.006	0.000	0.000	0.000	0.000
181	B	196	TYR	0	0.020	0.021	63.289	-0.038	-0.038	0.000	0.000	0.000	0.000
182	B	197	ASN	0	0.062	0.019	61.087	0.106	0.106	0.000	0.000	0.000	0.000
183	B	198	LEU	0	0.006	-0.011	59.744	-0.080	-0.080	0.000	0.000	0.000	0.000
184	B	199	ILE	0	0.017	0.005	57.765	-0.014	-0.014	0.000	0.000	0.000	0.000
185	B	200	THR	0	-0.044	-0.018	62.212	-0.034	-0.034	0.000	0.000	0.000	0.000
186	B	201	GLY	0	0.046	0.043	65.103	-0.066	-0.066	0.000	0.000	0.000	0.000
187	B	202	GLN	0	-0.036	-0.029	65.533	-0.012	-0.012	0.000	0.000	0.000	0.000
188	B	203	GLY	0	0.000	-0.007	67.243	0.072	0.072	0.000	0.000	0.000	0.000
189	B	204	SER	0	-0.060	-0.049	69.538	-0.022	-0.022	0.000	0.000	0.000	0.000
190	B	205	PHE	0	0.014	0.032	68.106	0.011	0.011	0.000	0.000	0.000	0.000
191	B	206	GLY	0	0.057	0.007	73.075	-0.041	-0.041	0.000	0.000	0.000	0.000
192	B	207	SER	0	-0.036	-0.026	76.530	0.043	0.043	0.000	0.000	0.000	0.000
193	B	208	ILE	0	-0.004	0.007	78.393	-0.028	-0.028	0.000	0.000	0.000	0.000
194	B	209	TYR	0	-0.030	-0.035	81.089	-0.006	-0.006	0.000	0.000	0.000	0.000
195	B	210	VAL	0	0.014	0.029	83.825	-0.004	-0.004	0.000	0.000	0.000	0.000
196	B	211	VAL	0	-0.020	-0.027	86.342	-0.020	-0.020	0.000	0.000	0.000	0.000
197	B	212	VAL	0	0.011	0.024	90.061	0.010	0.010	0.000	0.000	0.000	0.000
198	B	213	TYR	0	-0.033	-0.013	92.492	-0.020	-0.020	0.000	0.000	0.000	0.000
199	B	214	SER	0	0.010	-0.010	94.328	-0.047	-0.047	0.000	0.000	0.000	0.000
200	B	215	GLN	0	0.002	-0.010	96.516	0.020	0.020	0.000	0.000	0.000	0.000
201	B	216	LEU	0	0.009	0.025	94.594	-0.008	-0.008	0.000	0.000	0.000	0.000
202	B	217	HIS	0	0.013	0.003	97.770	-0.027	-0.027	0.000	0.000	0.000	0.000
203	B	218	ASP	-1	-0.818	-0.909	99.201	3.247	3.247	0.000	0.000	0.000	0.000
204	B	219	GLN	0	0.013	-0.008	100.384	-0.001	-0.001	0.000	0.000	0.000	0.000
205	B	220	VAL	0	-0.019	-0.015	103.037	-0.005	-0.005	0.000	0.000	0.000	0.000
206	B	221	SER	0	-0.023	-0.022	105.932	-0.024	-0.024	0.000	0.000	0.000	0.000
207	B	222	GLY	0	-0.004	0.034	102.585	-0.010	-0.010	0.000	0.000	0.000	0.000
208	B	223	THR	0	-0.028	-0.043	101.524	0.002	0.002	0.000	0.000	0.000	0.000
209	B	224	GLY	0	0.029	0.021	97.893	0.022	0.022	0.000	0.000	0.000	0.000
210	B	225	SER	0	-0.047	-0.038	93.051	-0.001	-0.001	0.000	0.000	0.000	0.000
211	B	226	ILE	0	-0.008	0.016	90.695	0.001	0.001	0.000	0.000	0.000	0.000
212	B	227	GLU	-1	-0.877	-0.961	85.641	3.737	3.737	0.000	0.000	0.000	0.000
213	B	228	TYR	0	0.012	-0.008	83.945	0.009	0.009	0.000	0.000	0.000	0.000
214	B	229	THR	0	0.010	0.010	78.738	0.019	0.019	0.000	0.000	0.000	0.000
215	B	230	VAL	0	-0.034	-0.014	77.709	-0.007	-0.007	0.000	0.000	0.000	0.000
216	B	231	TRP	0	-0.017	-0.023	72.692	0.075	0.075	0.000	0.000	0.000	0.000
217	B	232	ALA	0	-0.005	-0.014	72.541	-0.032	-0.032	0.000	0.000	0.000	0.000
218	B	233	HIS	0	-0.018	0.004	68.170	0.015	0.015	0.000	0.000	0.000	0.000
219	B	234	LEU	0	-0.027	-0.011	64.937	-0.043	-0.043	0.000	0.000	0.000	0.000
220	B	235	GLU	-1	-0.828	-0.924	65.494	4.573	4.573	0.000	0.000	0.000	0.000
221	B	236	ASP	-1	-0.951	-0.981	62.766	4.817	4.817	0.000	0.000	0.000	0.000
222	B	237	VAL	0	-0.046	-0.025	59.960	0.023	0.023	0.000	0.000	0.000	0.000
223	B	238	ASP	-1	-0.865	-0.915	57.694	5.434	5.434	0.000	0.000	0.000	0.000
224	B	239	VAL	0	-0.025	-0.012	55.754	-0.066	-0.066	0.000	0.000	0.000	0.000
225	B	240	GLN	0	-0.046	-0.041	54.024	0.186	0.186	0.000	0.000	0.000	0.000
226	B	241	TYR	0	0.026	-0.001	49.601	-0.021	-0.021	0.000	0.000	0.000	0.000
227	B	242	PRO	0	0.081	0.050	48.622	-0.092	-0.092	0.000	0.000	0.000	0.000
228	B	243	THR	0	-0.003	-0.004	51.651	0.007	0.007	0.000	0.000	0.000	0.000
229	B	244	GLY	0	0.021	0.019	52.536	0.007	0.007	0.000	0.000	0.000	0.000
230	B	245	ALA	0	-0.058	-0.018	53.175	-0.048	-0.048	0.000	0.000	0.000	0.000
231	B	246	ASN	0	-0.028	-0.022	56.852	0.065	0.065	0.000	0.000	0.000	0.000
232	B	247	ILE	0	-0.003	-0.001	59.555	-0.036	-0.036	0.000	0.000	0.000	0.000
233	B	248	PHE	0	0.006	0.018	61.947	-0.046	-0.046	0.000	0.000	0.000	0.000
234	B	249	THR	0	-0.037	-0.024	65.490	-0.022	-0.022	0.000	0.000	0.000	0.000
235	B	250	GLY	0	0.032	0.010	68.433	-0.070	-0.070	0.000	0.000	0.000	0.000
236	B	251	ASN	0	-0.049	-0.022	70.431	0.070	0.070	0.000	0.000	0.000	0.000
237	B	252	GLU	-1	-0.976	-1.013	69.871	4.451	4.451	0.000	0.000	0.000	0.000
238	B	253	ALA	0	-0.032	-0.019	71.375	-0.072	-0.072	0.000	0.000	0.000	0.000
239	B	254	TYR	0	0.033	0.049	69.107	-0.009	-0.009	0.000	0.000	0.000	0.000
240	B	255	ILE	0	-0.022	-0.007	73.045	-0.028	-0.028	0.000	0.000	0.000	0.000
241	B	256	LYS	1	0.855	0.947	75.341	-4.100	-4.100	0.000	0.000	0.000	0.000
242	B	257	GLY	0	-0.001	-0.009	74.127	0.043	0.043	0.000	0.000	0.000	0.000
243	B	258	THR	0	0.091	0.082	71.611	0.012	0.012	0.000	0.000	0.000	0.000
244	B	259	SER	0	-0.025	-0.002	74.595	-0.011	-0.011	0.000	0.000	0.000	0.000
245	B	260	ARG	1	0.931	0.958	69.444	-4.475	-4.475	0.000	0.000	0.000	0.000
246	B	261	TYR	0	0.038	0.011	70.319	0.010	0.010	0.000	0.000	0.000	0.000
247	B	262	ASP	-1	-0.809	-0.900	66.914	4.641	4.641	0.000	0.000	0.000	0.000
248	B	263	ALA	0	-0.105	-0.035	66.088	0.083	0.083	0.000	0.000	0.000	0.000
249	B	264	ALA	0	-0.061	-0.046	66.752	0.003	0.003	0.000	0.000	0.000	0.000
250	B	265	GLN	0	0.046	0.012	59.654	-0.002	-0.002	0.000	0.000	0.000	0.000
251	B	266	LYS	1	0.904	0.942	62.854	-4.648	-4.648	0.000	0.000	0.000	0.000
252	B	267	ALA	0	0.025	0.039	58.270	0.003	0.003	0.000	0.000	0.000	0.000
253	B	268	HIS	0	-0.008	-0.032	58.499	0.118	0.118	0.000	0.000	0.000	0.000
254	B	269	ALA	0	-0.059	-0.001	60.163	0.021	0.021	0.000	0.000	0.000	0.000
255	B	270	ALA	0	0.053	0.030	62.417	0.052	0.052	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:16:GLU)