FMO DATABASE

FMODB ID: 94912

Calculation Name: 1HZD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1HZD

Chain ID: A

ChEMBL ID:

UniProt ID: Q13825

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	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	266
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3277074.077094
FMO2-HF: Nuclear repulsion	3177149.193547
FMO2-HF: Total energy	-99924.883547
FMO2-MP2: Total energy	-100216.284094

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:74:GLU)

Summations of interaction energy for fragment #1(A:74: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.
-168.857	-168.898	14.411	-4.979	-9.39	0.004

Interaction energy analysis for fragmet #1(A:74:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.945 / q_NPA : -1.007

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	76	GLU	-1	-0.835	-0.928	2.128	43.816	47.679	1.726	-1.818	-3.771	-0.003
4	A	77	LEU	0	-0.077	-0.028	4.239	-5.716	-5.485	0.000	-0.026	-0.204	0.000
5	A	78	ARG	1	0.840	0.900	5.817	-23.362	-23.362	0.000	0.000	0.000	0.000
6	A	79	VAL	0	0.005	-0.007	8.473	-1.657	-1.657	0.000	0.000	0.000	0.000
7	A	80	ARG	1	0.947	0.988	10.807	-17.811	-17.811	0.000	0.000	0.000	0.000
8	A	81	HIS	0	0.016	0.003	13.904	-0.091	-0.091	0.000	0.000	0.000	0.000
9	A	82	LEU	0	-0.053	-0.018	17.152	-0.044	-0.044	0.000	0.000	0.000	0.000
10	A	83	GLU	-1	-0.886	-0.956	20.022	12.571	12.571	0.000	0.000	0.000	0.000
11	A	84	GLU	-1	-0.797	-0.888	23.269	10.279	10.279	0.000	0.000	0.000	0.000
12	A	85	GLU	-1	-0.866	-0.908	26.978	10.132	10.132	0.000	0.000	0.000	0.000
13	A	86	ASN	0	-0.032	-0.027	23.115	-0.045	-0.045	0.000	0.000	0.000	0.000
14	A	87	ARG	1	0.843	0.901	23.270	-10.080	-10.080	0.000	0.000	0.000	0.000
15	A	88	GLY	0	0.023	0.012	22.805	-0.390	-0.390	0.000	0.000	0.000	0.000
16	A	89	ILE	0	0.003	0.019	20.079	0.110	0.110	0.000	0.000	0.000	0.000
17	A	90	VAL	0	0.010	0.007	15.895	0.300	0.300	0.000	0.000	0.000	0.000
18	A	91	VAL	0	-0.073	-0.046	14.890	-0.382	-0.382	0.000	0.000	0.000	0.000
19	A	92	LEU	0	0.017	0.009	11.855	1.115	1.115	0.000	0.000	0.000	0.000
20	A	93	GLY	0	0.002	-0.009	11.066	-1.098	-1.098	0.000	0.000	0.000	0.000
21	A	94	ILE	0	-0.041	-0.014	8.726	2.309	2.309	0.000	0.000	0.000	0.000
22	A	95	ASN	0	-0.036	-0.030	7.477	-1.600	-1.600	0.000	0.000	0.000	0.000
23	A	96	ARG	1	0.898	0.938	6.180	-30.180	-30.180	0.000	0.000	0.000	0.000
24	A	97	ALA	0	0.086	0.045	7.781	-1.713	-1.713	0.000	0.000	0.000	0.000
25	A	98	TYR	0	0.004	0.003	7.928	-2.237	-2.237	0.000	0.000	0.000	0.000
26	A	99	GLY	0	-0.006	0.000	10.036	-1.053	-1.053	0.000	0.000	0.000	0.000
27	A	100	LYS	1	0.920	0.961	11.175	-18.464	-18.464	0.000	0.000	0.000	0.000
28	A	101	ASN	0	0.027	0.003	9.956	0.309	0.309	0.000	0.000	0.000	0.000
29	A	102	SER	0	0.005	0.014	11.036	-0.098	-0.098	0.000	0.000	0.000	0.000
30	A	103	LEU	0	0.006	-0.021	10.127	2.294	2.294	0.000	0.000	0.000	0.000
31	A	104	SER	0	0.053	0.037	6.246	-1.901	-1.901	0.000	0.000	0.000	0.000
32	A	105	LYS	1	0.916	0.936	8.693	-24.428	-24.428	0.000	0.000	0.000	0.000
33	A	106	ASN	0	-0.054	-0.029	2.301	-7.188	-6.991	2.169	-0.621	-1.745	0.002
34	A	107	LEU	0	0.086	0.049	5.379	0.453	0.453	0.000	0.000	0.000	0.000
35	A	108	ILE	0	0.028	0.001	6.306	-1.775	-1.775	0.000	0.000	0.000	0.000
36	A	109	LYS	1	0.937	0.987	7.135	-30.613	-30.613	0.000	0.000	0.000	0.000
37	A	110	MET	0	-0.013	0.012	2.310	0.614	-3.718	10.516	-2.514	-3.670	0.005
38	A	111	LEU	0	0.029	0.026	6.400	-1.701	-1.701	0.000	0.000	0.000	0.000
39	A	112	SER	0	-0.005	-0.016	9.476	-1.730	-1.730	0.000	0.000	0.000	0.000
40	A	113	LYS	1	0.948	0.980	5.425	-33.436	-33.436	0.000	0.000	0.000	0.000
41	A	114	ALA	0	-0.010	-0.010	8.779	-1.181	-1.181	0.000	0.000	0.000	0.000
42	A	115	VAL	0	0.008	-0.008	10.530	-1.294	-1.294	0.000	0.000	0.000	0.000
43	A	116	ASP	-1	-0.827	-0.910	13.709	15.577	15.577	0.000	0.000	0.000	0.000
44	A	117	ALA	0	-0.047	-0.020	12.814	-0.867	-0.867	0.000	0.000	0.000	0.000
45	A	118	LEU	0	-0.003	-0.021	14.117	-0.926	-0.926	0.000	0.000	0.000	0.000
46	A	119	LYS	1	0.790	0.906	16.635	-15.428	-15.428	0.000	0.000	0.000	0.000
47	A	120	SER	0	-0.040	-0.009	18.603	-0.721	-0.721	0.000	0.000	0.000	0.000
48	A	121	ASP	-1	-0.830	-0.916	17.843	13.568	13.568	0.000	0.000	0.000	0.000
49	A	122	LYS	1	0.959	0.968	19.952	-11.588	-11.588	0.000	0.000	0.000	0.000
50	A	123	LYS	1	0.890	0.958	20.183	-13.169	-13.169	0.000	0.000	0.000	0.000
51	A	124	VAL	0	-0.019	-0.002	18.465	-0.320	-0.320	0.000	0.000	0.000	0.000
52	A	125	ARG	1	0.900	0.936	21.782	-10.235	-10.235	0.000	0.000	0.000	0.000
53	A	126	THR	0	-0.008	-0.006	22.639	-0.443	-0.443	0.000	0.000	0.000	0.000
54	A	127	ILE	0	0.000	0.011	16.853	0.448	0.448	0.000	0.000	0.000	0.000
55	A	128	ILE	0	0.001	0.015	18.341	-0.307	-0.307	0.000	0.000	0.000	0.000
56	A	129	ILE	0	0.004	0.005	14.330	0.981	0.981	0.000	0.000	0.000	0.000
57	A	130	ARG	1	0.923	0.958	14.629	-17.777	-17.777	0.000	0.000	0.000	0.000
58	A	131	SER	0	-0.005	-0.008	13.327	1.754	1.754	0.000	0.000	0.000	0.000
59	A	132	GLU	-1	-0.844	-0.892	11.652	21.356	21.356	0.000	0.000	0.000	0.000
60	A	133	VAL	0	-0.005	0.000	11.323	0.252	0.252	0.000	0.000	0.000	0.000
61	A	134	PRO	0	0.101	0.045	14.295	-0.556	-0.556	0.000	0.000	0.000	0.000
62	A	135	GLY	0	0.011	0.014	17.770	0.282	0.282	0.000	0.000	0.000	0.000
63	A	136	ILE	0	-0.072	-0.044	14.853	-0.326	-0.326	0.000	0.000	0.000	0.000
64	A	137	PHE	0	-0.049	0.020	15.819	0.738	0.738	0.000	0.000	0.000	0.000
65	A	138	CYS	0	-0.009	-0.011	13.207	1.001	1.001	0.000	0.000	0.000	0.000
66	A	139	ALA	0	0.014	0.017	14.860	-1.212	-1.212	0.000	0.000	0.000	0.000
67	A	140	GLY	0	0.055	0.040	15.742	-0.679	-0.679	0.000	0.000	0.000	0.000
68	A	141	ALA	0	-0.016	-0.012	14.638	1.436	1.436	0.000	0.000	0.000	0.000
69	A	142	ASP	-1	-0.827	-0.922	11.171	23.729	23.729	0.000	0.000	0.000	0.000
70	A	143	LEU	0	0.055	0.016	14.062	-0.229	-0.229	0.000	0.000	0.000	0.000
71	A	144	LYS	1	0.945	0.980	13.056	-20.040	-20.040	0.000	0.000	0.000	0.000
72	A	145	GLU	-1	-0.863	-0.946	9.943	26.856	26.856	0.000	0.000	0.000	0.000
73	A	146	ARG	1	0.923	0.956	14.117	-16.750	-16.750	0.000	0.000	0.000	0.000
74	A	147	ALA	0	0.020	0.014	17.237	-0.695	-0.695	0.000	0.000	0.000	0.000
75	A	148	LYS	1	0.901	0.959	13.079	-21.844	-21.844	0.000	0.000	0.000	0.000
76	A	149	MET	0	-0.053	0.004	14.114	0.146	0.146	0.000	0.000	0.000	0.000
77	A	150	SER	0	0.043	-0.004	18.909	-0.837	-0.837	0.000	0.000	0.000	0.000
78	A	151	SER	0	0.066	0.020	21.881	0.376	0.376	0.000	0.000	0.000	0.000
79	A	152	SER	0	-0.005	-0.002	23.600	-0.060	-0.060	0.000	0.000	0.000	0.000
80	A	153	GLU	-1	-0.865	-0.909	18.234	15.814	15.814	0.000	0.000	0.000	0.000
81	A	154	VAL	0	-0.030	-0.017	19.315	0.634	0.634	0.000	0.000	0.000	0.000
82	A	155	GLY	0	0.027	0.020	20.054	0.359	0.359	0.000	0.000	0.000	0.000
83	A	156	PRO	0	0.040	0.009	19.292	0.218	0.218	0.000	0.000	0.000	0.000
84	A	157	PHE	0	0.038	0.024	12.331	0.349	0.349	0.000	0.000	0.000	0.000
85	A	158	VAL	0	-0.011	-0.016	16.787	0.508	0.508	0.000	0.000	0.000	0.000
86	A	159	SER	0	0.001	-0.010	19.091	-0.277	-0.277	0.000	0.000	0.000	0.000
87	A	160	LYS	1	0.911	0.979	13.250	-19.159	-19.159	0.000	0.000	0.000	0.000
88	A	161	ILE	0	0.002	-0.003	14.271	0.349	0.349	0.000	0.000	0.000	0.000
89	A	162	ARG	1	0.862	0.937	16.260	-12.877	-12.877	0.000	0.000	0.000	0.000
90	A	163	ALA	0	-0.006	0.001	18.241	-0.335	-0.335	0.000	0.000	0.000	0.000
91	A	164	VAL	0	0.023	0.012	12.871	-0.042	-0.042	0.000	0.000	0.000	0.000
92	A	165	ILE	0	-0.009	-0.002	16.256	-0.152	-0.152	0.000	0.000	0.000	0.000
93	A	166	ASN	0	0.000	-0.007	18.057	-0.696	-0.696	0.000	0.000	0.000	0.000
94	A	167	ASP	-1	-0.851	-0.911	17.497	14.179	14.179	0.000	0.000	0.000	0.000
95	A	168	ILE	0	-0.032	-0.024	14.537	-0.085	-0.085	0.000	0.000	0.000	0.000
96	A	169	ALA	0	-0.003	0.003	18.662	-0.338	-0.338	0.000	0.000	0.000	0.000
97	A	170	ASN	0	-0.104	-0.058	21.682	-0.861	-0.861	0.000	0.000	0.000	0.000
98	A	171	LEU	0	-0.027	0.010	16.912	-0.064	-0.064	0.000	0.000	0.000	0.000
99	A	172	PRO	0	0.021	-0.006	21.279	-0.371	-0.371	0.000	0.000	0.000	0.000
100	A	173	VAL	0	-0.051	-0.007	21.823	-0.465	-0.465	0.000	0.000	0.000	0.000
101	A	174	PRO	0	0.026	0.015	23.609	0.273	0.273	0.000	0.000	0.000	0.000
102	A	175	THR	0	-0.022	-0.028	20.088	0.552	0.552	0.000	0.000	0.000	0.000
103	A	176	ILE	0	-0.007	-0.011	21.341	-0.393	-0.393	0.000	0.000	0.000	0.000
104	A	177	ALA	0	-0.002	-0.005	19.998	0.667	0.667	0.000	0.000	0.000	0.000
105	A	178	ALA	0	-0.015	-0.009	19.795	-0.602	-0.602	0.000	0.000	0.000	0.000
106	A	179	ILE	0	-0.018	-0.024	19.572	0.798	0.798	0.000	0.000	0.000	0.000
107	A	180	ASP	-1	-0.716	-0.847	19.927	12.569	12.569	0.000	0.000	0.000	0.000
108	A	181	GLY	0	-0.014	-0.018	19.840	-0.042	-0.042	0.000	0.000	0.000	0.000
109	A	182	LEU	0	-0.038	-0.012	19.139	-0.193	-0.193	0.000	0.000	0.000	0.000
110	A	183	ALA	0	0.033	0.011	18.534	0.948	0.948	0.000	0.000	0.000	0.000
111	A	184	LEU	0	-0.016	-0.008	19.131	-0.778	-0.778	0.000	0.000	0.000	0.000
112	A	185	GLY	0	0.095	0.055	19.151	0.789	0.789	0.000	0.000	0.000	0.000
113	A	186	GLY	0	0.008	-0.015	17.239	-0.050	-0.050	0.000	0.000	0.000	0.000
114	A	187	GLY	0	-0.007	-0.014	16.708	0.362	0.362	0.000	0.000	0.000	0.000
115	A	188	LEU	0	0.020	0.006	17.649	-0.107	-0.107	0.000	0.000	0.000	0.000
116	A	189	GLU	-1	-0.816	-0.913	19.934	12.995	12.995	0.000	0.000	0.000	0.000
117	A	190	LEU	0	0.004	0.010	13.976	-0.178	-0.178	0.000	0.000	0.000	0.000
118	A	191	ALA	0	0.020	0.003	18.460	-0.238	-0.238	0.000	0.000	0.000	0.000
119	A	192	LEU	0	-0.074	-0.037	20.788	-0.473	-0.473	0.000	0.000	0.000	0.000
120	A	193	ALA	0	-0.038	-0.016	20.061	-0.459	-0.459	0.000	0.000	0.000	0.000
121	A	194	CYS	0	-0.047	0.001	20.069	0.150	0.150	0.000	0.000	0.000	0.000
122	A	195	ASP	-1	-0.741	-0.833	22.535	11.016	11.016	0.000	0.000	0.000	0.000
123	A	196	ILE	0	-0.020	-0.005	25.001	-0.421	-0.421	0.000	0.000	0.000	0.000
124	A	197	ARG	1	0.854	0.930	23.627	-10.667	-10.667	0.000	0.000	0.000	0.000
125	A	198	VAL	0	0.001	0.007	24.610	-0.520	-0.520	0.000	0.000	0.000	0.000
126	A	199	ALA	0	0.028	0.003	24.435	0.571	0.571	0.000	0.000	0.000	0.000
127	A	200	ALA	0	0.014	0.032	25.063	-0.470	-0.470	0.000	0.000	0.000	0.000
128	A	201	SER	0	-0.041	-0.065	26.839	0.166	0.166	0.000	0.000	0.000	0.000
129	A	202	SER	0	0.011	0.003	26.618	-0.033	-0.033	0.000	0.000	0.000	0.000
130	A	203	ALA	0	-0.038	0.003	23.587	0.276	0.276	0.000	0.000	0.000	0.000
131	A	204	LYS	1	0.963	0.970	23.738	-10.854	-10.854	0.000	0.000	0.000	0.000
132	A	205	MET	0	0.012	0.003	23.209	0.678	0.678	0.000	0.000	0.000	0.000
133	A	206	GLY	0	0.042	0.025	24.029	-0.572	-0.572	0.000	0.000	0.000	0.000
134	A	207	LEU	0	-0.041	-0.011	23.616	0.619	0.619	0.000	0.000	0.000	0.000
135	A	208	VAL	0	0.041	-0.001	23.925	-0.418	-0.418	0.000	0.000	0.000	0.000
136	A	209	GLU	-1	-0.866	-0.937	22.369	12.746	12.746	0.000	0.000	0.000	0.000
137	A	210	THR	0	0.051	0.015	26.037	0.003	0.003	0.000	0.000	0.000	0.000
138	A	211	LYS	1	0.848	0.939	28.331	-10.231	-10.231	0.000	0.000	0.000	0.000
139	A	212	LEU	0	-0.074	-0.037	23.095	0.061	0.061	0.000	0.000	0.000	0.000
140	A	213	ALA	0	-0.016	0.002	27.219	0.121	0.121	0.000	0.000	0.000	0.000
141	A	214	ILE	0	-0.033	-0.001	23.047	0.104	0.104	0.000	0.000	0.000	0.000
142	A	215	ILE	0	0.018	-0.005	26.479	-0.276	-0.276	0.000	0.000	0.000	0.000
143	A	216	PRO	0	0.008	0.003	24.141	0.420	0.420	0.000	0.000	0.000	0.000
144	A	217	GLY	0	0.023	0.009	22.637	-0.343	-0.343	0.000	0.000	0.000	0.000
145	A	218	GLY	0	0.023	-0.012	20.200	0.297	0.297	0.000	0.000	0.000	0.000
146	A	219	GLY	0	-0.002	-0.010	20.994	0.097	0.097	0.000	0.000	0.000	0.000
147	A	220	GLY	0	0.024	0.016	23.778	-0.440	-0.440	0.000	0.000	0.000	0.000
148	A	221	THR	0	-0.027	-0.026	25.402	-0.307	-0.307	0.000	0.000	0.000	0.000
149	A	222	GLN	0	-0.013	0.006	27.718	-0.537	-0.537	0.000	0.000	0.000	0.000
150	A	223	ARG	1	0.978	0.962	22.857	-12.250	-12.250	0.000	0.000	0.000	0.000
151	A	224	LEU	0	0.026	0.034	27.853	-0.117	-0.117	0.000	0.000	0.000	0.000
152	A	225	PRO	0	-0.030	-0.036	29.290	-0.230	-0.230	0.000	0.000	0.000	0.000
153	A	226	ARG	1	0.728	0.821	30.559	-9.506	-9.506	0.000	0.000	0.000	0.000
154	A	227	ALA	0	-0.023	0.007	29.528	-0.146	-0.146	0.000	0.000	0.000	0.000
155	A	228	ILE	0	0.000	0.005	31.324	-0.080	-0.080	0.000	0.000	0.000	0.000
156	A	229	GLY	0	0.055	0.043	33.961	-0.264	-0.264	0.000	0.000	0.000	0.000
157	A	230	MET	0	0.008	-0.023	35.400	0.107	0.107	0.000	0.000	0.000	0.000
158	A	231	SER	0	0.018	-0.002	36.689	0.056	0.056	0.000	0.000	0.000	0.000
159	A	232	LEU	0	0.079	0.037	35.624	0.037	0.037	0.000	0.000	0.000	0.000
160	A	233	ALA	0	0.018	0.029	32.055	0.219	0.219	0.000	0.000	0.000	0.000
161	A	234	LYS	1	0.924	0.962	32.685	-7.682	-7.682	0.000	0.000	0.000	0.000
162	A	235	GLU	-1	-0.882	-0.923	34.748	8.389	8.389	0.000	0.000	0.000	0.000
163	A	236	LEU	0	0.010	0.026	30.769	0.137	0.137	0.000	0.000	0.000	0.000
164	A	237	ILE	0	0.006	0.001	29.002	0.265	0.265	0.000	0.000	0.000	0.000
165	A	238	PHE	0	-0.050	-0.035	31.235	0.099	0.099	0.000	0.000	0.000	0.000
166	A	239	SER	0	-0.015	-0.013	34.204	0.026	0.026	0.000	0.000	0.000	0.000
167	A	240	ALA	0	-0.016	-0.007	29.322	0.118	0.118	0.000	0.000	0.000	0.000
168	A	241	ARG	1	0.856	0.930	29.829	-8.532	-8.532	0.000	0.000	0.000	0.000
169	A	242	VAL	0	-0.052	-0.037	25.895	0.271	0.271	0.000	0.000	0.000	0.000
170	A	243	LEU	0	-0.009	0.008	28.346	-0.248	-0.248	0.000	0.000	0.000	0.000
171	A	244	ASP	-1	-0.871	-0.949	27.868	10.009	10.009	0.000	0.000	0.000	0.000
172	A	245	GLY	0	0.034	0.021	28.651	-0.134	-0.134	0.000	0.000	0.000	0.000
173	A	246	LYS	1	0.853	0.894	29.325	-9.075	-9.075	0.000	0.000	0.000	0.000
174	A	247	GLU	-1	-0.807	-0.883	32.195	9.023	9.023	0.000	0.000	0.000	0.000
175	A	248	ALA	0	0.000	-0.006	29.057	-0.140	-0.140	0.000	0.000	0.000	0.000
176	A	249	LYS	1	0.850	0.910	31.047	-8.921	-8.921	0.000	0.000	0.000	0.000
177	A	250	ALA	0	-0.025	-0.007	32.940	-0.176	-0.176	0.000	0.000	0.000	0.000
178	A	251	VAL	0	-0.041	-0.017	32.620	-0.179	-0.179	0.000	0.000	0.000	0.000
179	A	252	GLY	0	0.025	0.019	33.729	-0.041	-0.041	0.000	0.000	0.000	0.000
180	A	253	LEU	0	-0.046	-0.011	27.020	0.202	0.202	0.000	0.000	0.000	0.000
181	A	254	ILE	0	-0.049	-0.023	26.778	0.409	0.409	0.000	0.000	0.000	0.000
182	A	255	SER	0	0.055	0.019	29.266	-0.261	-0.261	0.000	0.000	0.000	0.000
183	A	256	HIS	0	0.007	0.006	29.680	-0.361	-0.361	0.000	0.000	0.000	0.000
184	A	257	VAL	0	0.007	0.008	29.373	0.337	0.337	0.000	0.000	0.000	0.000
185	A	258	LEU	0	-0.023	-0.010	27.464	-0.244	-0.244	0.000	0.000	0.000	0.000
186	A	259	GLU	-1	-0.755	-0.844	29.957	9.296	9.296	0.000	0.000	0.000	0.000
187	A	260	GLN	0	-0.047	-0.029	23.498	0.003	0.003	0.000	0.000	0.000	0.000
188	A	261	ASN	0	0.016	-0.003	25.266	-0.132	-0.132	0.000	0.000	0.000	0.000
189	A	262	GLN	0	0.001	-0.020	26.676	0.233	0.233	0.000	0.000	0.000	0.000
190	A	263	GLU	-1	-0.926	-0.959	20.794	14.532	14.532	0.000	0.000	0.000	0.000
191	A	264	GLY	0	-0.042	-0.002	21.593	0.616	0.616	0.000	0.000	0.000	0.000
192	A	265	ASP	-1	-0.818	-0.893	20.855	13.672	13.672	0.000	0.000	0.000	0.000
193	A	266	ALA	0	0.041	0.010	22.270	-0.138	-0.138	0.000	0.000	0.000	0.000
194	A	267	ALA	0	-0.039	-0.025	22.730	-0.300	-0.300	0.000	0.000	0.000	0.000
195	A	268	TYR	0	0.003	-0.020	18.915	0.177	0.177	0.000	0.000	0.000	0.000
196	A	269	ARG	1	0.839	0.907	22.185	-12.865	-12.865	0.000	0.000	0.000	0.000
197	A	270	LYS	1	0.895	0.945	25.100	-9.901	-9.901	0.000	0.000	0.000	0.000
198	A	271	ALA	0	0.007	-0.003	22.645	-0.217	-0.217	0.000	0.000	0.000	0.000
199	A	272	LEU	0	-0.017	-0.017	20.967	-0.086	-0.086	0.000	0.000	0.000	0.000
200	A	273	ASP	-1	-0.825	-0.884	24.360	9.412	9.412	0.000	0.000	0.000	0.000
201	A	274	LEU	0	-0.022	-0.010	27.104	-0.233	-0.233	0.000	0.000	0.000	0.000
202	A	275	ALA	0	0.011	-0.001	24.233	-0.154	-0.154	0.000	0.000	0.000	0.000
203	A	276	ARG	1	0.806	0.883	26.264	-10.490	-10.490	0.000	0.000	0.000	0.000
204	A	277	GLU	-1	-0.908	-0.955	28.419	8.816	8.816	0.000	0.000	0.000	0.000
205	A	278	PHE	0	-0.037	-0.042	26.746	-0.229	-0.229	0.000	0.000	0.000	0.000
206	A	279	LEU	0	-0.029	-0.011	25.269	-0.132	-0.132	0.000	0.000	0.000	0.000
207	A	280	PRO	0	-0.025	-0.001	29.211	-0.054	-0.054	0.000	0.000	0.000	0.000
208	A	281	GLN	0	0.005	0.011	31.970	-0.453	-0.453	0.000	0.000	0.000	0.000
209	A	282	GLY	0	0.005	0.001	32.065	0.169	0.169	0.000	0.000	0.000	0.000
210	A	283	PRO	0	-0.008	-0.005	28.545	0.066	0.066	0.000	0.000	0.000	0.000
211	A	284	VAL	0	0.026	0.009	29.895	0.192	0.192	0.000	0.000	0.000	0.000
212	A	285	ALA	0	0.025	0.008	31.931	0.019	0.019	0.000	0.000	0.000	0.000
213	A	286	MET	0	-0.005	-0.001	29.386	-0.091	-0.091	0.000	0.000	0.000	0.000
214	A	287	ARG	1	0.864	0.938	22.954	-11.270	-11.270	0.000	0.000	0.000	0.000
215	A	288	VAL	0	0.013	0.006	29.219	0.089	0.089	0.000	0.000	0.000	0.000
216	A	289	ALA	0	0.023	0.027	32.351	-0.136	-0.136	0.000	0.000	0.000	0.000
217	A	290	LYS	1	0.826	0.912	23.773	-11.652	-11.652	0.000	0.000	0.000	0.000
218	A	291	LEU	0	-0.041	-0.019	27.938	0.027	0.027	0.000	0.000	0.000	0.000
219	A	292	ALA	0	0.050	0.015	30.974	-0.072	-0.072	0.000	0.000	0.000	0.000
220	A	293	ILE	0	-0.030	-0.004	32.186	-0.137	-0.137	0.000	0.000	0.000	0.000
221	A	294	ASN	0	-0.020	-0.029	26.930	-0.199	-0.199	0.000	0.000	0.000	0.000
222	A	295	GLN	0	-0.038	-0.022	31.103	0.134	0.134	0.000	0.000	0.000	0.000
223	A	296	GLY	0	0.031	0.018	33.076	-0.126	-0.126	0.000	0.000	0.000	0.000
224	A	297	MET	0	-0.031	-0.018	33.853	-0.245	-0.245	0.000	0.000	0.000	0.000
225	A	298	GLU	-1	-0.866	-0.883	31.857	9.063	9.063	0.000	0.000	0.000	0.000
226	A	299	VAL	0	-0.043	-0.006	35.344	-0.030	-0.030	0.000	0.000	0.000	0.000
227	A	300	ASP	-1	-0.824	-0.877	38.649	6.947	6.947	0.000	0.000	0.000	0.000
228	A	301	LEU	0	0.070	0.010	41.682	0.056	0.056	0.000	0.000	0.000	0.000
229	A	302	VAL	0	0.013	0.011	43.216	0.003	0.003	0.000	0.000	0.000	0.000
230	A	303	THR	0	-0.017	-0.036	39.922	-0.015	-0.015	0.000	0.000	0.000	0.000
231	A	304	GLY	0	-0.009	-0.009	39.265	0.122	0.122	0.000	0.000	0.000	0.000
232	A	305	LEU	0	-0.004	-0.002	40.142	0.070	0.070	0.000	0.000	0.000	0.000
233	A	306	ALA	0	0.027	0.020	42.428	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	307	ILE	0	-0.036	-0.020	35.820	0.090	0.090	0.000	0.000	0.000	0.000
235	A	308	GLU	-1	-0.935	-0.965	38.184	7.419	7.419	0.000	0.000	0.000	0.000
236	A	309	GLU	-1	-0.938	-0.961	39.565	6.658	6.658	0.000	0.000	0.000	0.000
237	A	310	ALA	0	0.017	0.004	38.499	0.017	0.017	0.000	0.000	0.000	0.000
238	A	311	CYS	0	-0.078	-0.021	35.306	0.200	0.200	0.000	0.000	0.000	0.000
239	A	312	TYR	0	0.031	0.009	36.929	0.016	0.016	0.000	0.000	0.000	0.000
240	A	313	ALA	0	0.039	0.018	39.625	-0.024	-0.024	0.000	0.000	0.000	0.000
241	A	314	GLN	0	-0.063	-0.040	34.109	0.152	0.152	0.000	0.000	0.000	0.000
242	A	315	THR	0	-0.074	-0.047	36.114	0.084	0.084	0.000	0.000	0.000	0.000
243	A	316	ILE	0	0.009	0.019	38.147	-0.071	-0.071	0.000	0.000	0.000	0.000
244	A	317	PRO	0	-0.016	0.009	39.202	-0.124	-0.124	0.000	0.000	0.000	0.000
245	A	318	THR	0	-0.012	-0.017	36.213	0.116	0.116	0.000	0.000	0.000	0.000
246	A	319	LYS	1	0.873	0.888	36.696	-8.059	-8.059	0.000	0.000	0.000	0.000
247	A	320	ASP	-1	-0.749	-0.883	34.403	8.389	8.389	0.000	0.000	0.000	0.000
248	A	321	ARG	1	0.913	0.971	37.959	-6.932	-6.932	0.000	0.000	0.000	0.000
249	A	322	LEU	0	0.011	-0.007	40.594	-0.146	-0.146	0.000	0.000	0.000	0.000
250	A	323	GLU	-1	-0.800	-0.885	38.534	7.244	7.244	0.000	0.000	0.000	0.000
251	A	324	GLY	0	0.016	0.008	40.999	-0.021	-0.021	0.000	0.000	0.000	0.000
252	A	325	LEU	0	-0.029	-0.020	41.558	-0.109	-0.109	0.000	0.000	0.000	0.000
253	A	326	LEU	0	-0.038	-0.026	44.330	-0.157	-0.157	0.000	0.000	0.000	0.000
254	A	327	ALA	0	0.009	0.023	42.059	-0.063	-0.063	0.000	0.000	0.000	0.000
255	A	328	PHE	0	0.055	0.030	41.548	-0.073	-0.073	0.000	0.000	0.000	0.000
256	A	329	LYS	1	0.846	0.935	46.242	-6.187	-6.187	0.000	0.000	0.000	0.000
257	A	330	GLU	-1	-0.847	-0.923	46.564	6.283	6.283	0.000	0.000	0.000	0.000
258	A	331	LYS	1	0.839	0.927	47.302	-6.032	-6.032	0.000	0.000	0.000	0.000
259	A	332	ARG	1	0.833	0.900	40.982	-6.987	-6.987	0.000	0.000	0.000	0.000
260	A	333	PRO	0	0.018	-0.002	39.029	0.029	0.029	0.000	0.000	0.000	0.000
261	A	334	PRO	0	0.002	0.005	37.959	0.028	0.028	0.000	0.000	0.000	0.000
262	A	335	ARG	1	0.873	0.933	35.897	-7.515	-7.515	0.000	0.000	0.000	0.000
263	A	336	TYR	0	-0.005	-0.003	33.599	0.024	0.024	0.000	0.000	0.000	0.000
264	A	337	LYS	1	0.930	0.963	31.897	-7.906	-7.906	0.000	0.000	0.000	0.000
265	A	338	GLY	0	-0.017	-0.007	30.501	0.285	0.285	0.000	0.000	0.000	0.000
266	A	339	GLU	-1	-0.873	-0.896	31.578	8.156	8.156	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:74:GLU)