FMO DATABASE

FMODB ID: MVYQZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3287070.037579
FMO2-HF: Nuclear repulsion	3187144.368137
FMO2-HF: Total energy	-99925.669443
FMO2-MP2: Total energy	-100216.982006

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.
-173.612	-169.855	7.417	-3.826	-7.35	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 : -0.929 / q_NPA : -0.990

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	-0.854	-0.925	2.329	37.608	41.234	1.421	-1.920	-3.127	0.001
4	A	77	LEU	0	-0.059	-0.027	4.479	-5.224	-5.012	-0.001	-0.021	-0.191	0.000
5	A	78	ARG	1	0.850	0.937	5.885	-22.872	-22.872	0.000	0.000	0.000	0.000
6	A	79	VAL	0	-0.009	-0.019	8.474	-1.661	-1.661	0.000	0.000	0.000	0.000
7	A	80	ARG	1	0.875	0.941	11.206	-17.674	-17.674	0.000	0.000	0.000	0.000
8	A	81	HIS	0	0.004	-0.010	14.410	-0.236	-0.236	0.000	0.000	0.000	0.000
9	A	82	LEU	0	-0.034	-0.004	17.702	0.257	0.257	0.000	0.000	0.000	0.000
10	A	83	GLU	-1	-0.892	-0.962	20.699	12.281	12.281	0.000	0.000	0.000	0.000
11	A	84	GLU	-1	-0.786	-0.879	24.026	10.173	10.173	0.000	0.000	0.000	0.000
12	A	85	GLU	-1	-0.875	-0.904	27.807	10.153	10.153	0.000	0.000	0.000	0.000
13	A	86	ASN	0	-0.017	-0.024	23.643	0.022	0.022	0.000	0.000	0.000	0.000
14	A	87	ARG	1	0.823	0.884	23.919	-10.110	-10.110	0.000	0.000	0.000	0.000
15	A	88	GLY	0	0.019	0.012	23.404	-0.434	-0.434	0.000	0.000	0.000	0.000
16	A	89	ILE	0	-0.014	0.006	20.497	0.119	0.119	0.000	0.000	0.000	0.000
17	A	90	VAL	0	-0.015	-0.010	16.536	0.331	0.331	0.000	0.000	0.000	0.000
18	A	91	VAL	0	-0.023	-0.012	15.164	-0.405	-0.405	0.000	0.000	0.000	0.000
19	A	92	LEU	0	0.004	0.005	12.230	1.155	1.155	0.000	0.000	0.000	0.000
20	A	93	GLY	0	0.049	0.009	11.353	-1.206	-1.206	0.000	0.000	0.000	0.000
21	A	94	ILE	0	-0.047	-0.018	9.124	2.267	2.267	0.000	0.000	0.000	0.000
22	A	95	ASN	0	0.001	-0.006	8.164	-1.859	-1.859	0.000	0.000	0.000	0.000
23	A	96	ARG	1	0.857	0.909	6.284	-28.547	-28.547	0.000	0.000	0.000	0.000
24	A	97	ALA	0	0.070	0.037	7.963	-1.467	-1.467	0.000	0.000	0.000	0.000
25	A	98	TYR	0	0.018	0.004	7.757	-2.270	-2.270	0.000	0.000	0.000	0.000
26	A	99	GLY	0	-0.001	0.014	9.912	-1.012	-1.012	0.000	0.000	0.000	0.000
27	A	100	LYS	1	0.947	0.976	11.095	-17.775	-17.775	0.000	0.000	0.000	0.000
28	A	101	ASN	0	0.037	0.010	10.454	0.214	0.214	0.000	0.000	0.000	0.000
29	A	102	SER	0	-0.030	-0.013	11.514	-0.140	-0.140	0.000	0.000	0.000	0.000
30	A	103	LEU	0	0.029	-0.002	10.241	2.309	2.309	0.000	0.000	0.000	0.000
31	A	104	SER	0	0.064	0.040	6.736	-1.729	-1.729	0.000	0.000	0.000	0.000
32	A	105	LYS	1	0.901	0.944	9.053	-23.207	-23.207	0.000	0.000	0.000	0.000
33	A	106	ASN	0	-0.050	-0.036	2.454	-5.474	-4.782	1.230	-0.455	-1.468	0.002
34	A	107	LEU	0	0.083	0.045	5.656	-0.061	-0.061	0.000	0.000	0.000	0.000
35	A	108	ILE	0	0.005	-0.009	6.525	-1.370	-1.370	0.000	0.000	0.000	0.000
36	A	109	LYS	1	0.914	0.969	7.292	-32.487	-32.487	0.000	0.000	0.000	0.000
37	A	110	MET	0	-0.044	-0.001	2.630	-1.084	-1.857	4.767	-1.430	-2.564	0.001
38	A	111	LEU	0	0.033	0.012	6.491	-1.705	-1.705	0.000	0.000	0.000	0.000
39	A	112	SER	0	-0.022	-0.017	9.819	-1.602	-1.602	0.000	0.000	0.000	0.000
40	A	113	LYS	1	0.974	0.994	5.944	-33.329	-33.329	0.000	0.000	0.000	0.000
41	A	114	ALA	0	-0.004	0.004	9.447	-1.003	-1.003	0.000	0.000	0.000	0.000
42	A	115	VAL	0	0.016	0.003	11.161	-1.268	-1.268	0.000	0.000	0.000	0.000
43	A	116	ASP	-1	-0.811	-0.914	14.118	16.010	16.010	0.000	0.000	0.000	0.000
44	A	117	ALA	0	-0.013	0.004	13.621	-0.849	-0.849	0.000	0.000	0.000	0.000
45	A	118	LEU	0	-0.004	-0.008	14.583	-1.041	-1.041	0.000	0.000	0.000	0.000
46	A	119	LYS	1	0.803	0.893	17.156	-15.325	-15.325	0.000	0.000	0.000	0.000
47	A	120	SER	0	-0.062	-0.024	18.756	-0.710	-0.710	0.000	0.000	0.000	0.000
48	A	121	ASP	-1	-0.810	-0.901	18.508	13.382	13.382	0.000	0.000	0.000	0.000
49	A	122	LYS	1	0.958	0.968	20.612	-11.654	-11.654	0.000	0.000	0.000	0.000
50	A	123	LYS	1	0.894	0.958	20.239	-13.342	-13.342	0.000	0.000	0.000	0.000
51	A	124	VAL	0	-0.027	0.007	19.352	-0.267	-0.267	0.000	0.000	0.000	0.000
52	A	125	ARG	1	0.879	0.929	22.681	-10.131	-10.131	0.000	0.000	0.000	0.000
53	A	126	THR	0	-0.011	-0.007	23.148	-0.426	-0.426	0.000	0.000	0.000	0.000
54	A	127	ILE	0	-0.008	0.004	17.377	0.419	0.419	0.000	0.000	0.000	0.000
55	A	128	ILE	0	0.003	0.010	18.600	-0.385	-0.385	0.000	0.000	0.000	0.000
56	A	129	ILE	0	-0.012	-0.002	14.526	0.977	0.977	0.000	0.000	0.000	0.000
57	A	130	ARG	1	0.896	0.953	14.953	-16.877	-16.877	0.000	0.000	0.000	0.000
58	A	131	SER	0	-0.016	0.000	13.598	1.544	1.544	0.000	0.000	0.000	0.000
59	A	132	GLU	-1	-0.834	-0.907	12.298	19.541	19.541	0.000	0.000	0.000	0.000
60	A	133	VAL	0	0.005	0.003	11.574	0.489	0.489	0.000	0.000	0.000	0.000
61	A	134	PRO	0	0.073	0.035	14.585	-0.444	-0.444	0.000	0.000	0.000	0.000
62	A	135	GLY	0	0.030	0.028	18.406	0.107	0.107	0.000	0.000	0.000	0.000
63	A	136	ILE	0	-0.061	-0.031	15.189	-0.382	-0.382	0.000	0.000	0.000	0.000
64	A	137	PHE	0	-0.032	0.015	15.929	0.842	0.842	0.000	0.000	0.000	0.000
65	A	138	CYS	0	-0.037	-0.034	13.189	1.008	1.008	0.000	0.000	0.000	0.000
66	A	139	ALA	0	0.007	0.009	15.135	-1.030	-1.030	0.000	0.000	0.000	0.000
67	A	140	GLY	0	0.049	0.046	16.000	-0.685	-0.685	0.000	0.000	0.000	0.000
68	A	141	ALA	0	-0.022	-0.021	14.720	1.218	1.218	0.000	0.000	0.000	0.000
69	A	142	ASP	-1	-0.808	-0.891	11.115	23.219	23.219	0.000	0.000	0.000	0.000
70	A	143	LEU	0	0.071	0.017	13.943	-0.204	-0.204	0.000	0.000	0.000	0.000
71	A	144	LYS	1	0.928	0.975	13.267	-19.764	-19.764	0.000	0.000	0.000	0.000
72	A	145	GLU	-1	-0.877	-0.959	10.052	26.499	26.499	0.000	0.000	0.000	0.000
73	A	146	ARG	1	0.894	0.941	13.916	-16.624	-16.624	0.000	0.000	0.000	0.000
74	A	147	ALA	0	0.008	0.005	17.237	-0.672	-0.672	0.000	0.000	0.000	0.000
75	A	148	LYS	1	0.891	0.959	12.576	-22.503	-22.503	0.000	0.000	0.000	0.000
76	A	149	MET	0	-0.036	0.003	13.965	0.360	0.360	0.000	0.000	0.000	0.000
77	A	150	SER	0	0.049	0.007	19.044	-0.826	-0.826	0.000	0.000	0.000	0.000
78	A	151	SER	0	0.033	-0.003	21.815	0.444	0.444	0.000	0.000	0.000	0.000
79	A	152	SER	0	0.016	-0.005	23.523	-0.132	-0.132	0.000	0.000	0.000	0.000
80	A	153	GLU	-1	-0.846	-0.885	17.748	16.026	16.026	0.000	0.000	0.000	0.000
81	A	154	VAL	0	-0.021	-0.016	19.185	0.603	0.603	0.000	0.000	0.000	0.000
82	A	155	GLY	0	0.034	0.024	20.270	0.225	0.225	0.000	0.000	0.000	0.000
83	A	156	PRO	0	0.046	0.028	19.246	0.133	0.133	0.000	0.000	0.000	0.000
84	A	157	PHE	0	0.023	0.019	12.584	0.289	0.289	0.000	0.000	0.000	0.000
85	A	158	VAL	0	-0.010	-0.012	16.850	0.539	0.539	0.000	0.000	0.000	0.000
86	A	159	SER	0	0.001	-0.009	19.208	-0.399	-0.399	0.000	0.000	0.000	0.000
87	A	160	LYS	1	0.901	0.969	13.982	-18.641	-18.641	0.000	0.000	0.000	0.000
88	A	161	ILE	0	0.000	-0.011	14.459	0.346	0.346	0.000	0.000	0.000	0.000
89	A	162	ARG	1	0.850	0.924	16.345	-12.673	-12.673	0.000	0.000	0.000	0.000
90	A	163	ALA	0	-0.026	0.001	18.256	-0.306	-0.306	0.000	0.000	0.000	0.000
91	A	164	VAL	0	0.030	0.011	13.150	-0.165	-0.165	0.000	0.000	0.000	0.000
92	A	165	ILE	0	-0.012	-0.006	16.527	-0.148	-0.148	0.000	0.000	0.000	0.000
93	A	166	ASN	0	0.001	0.002	18.453	-0.756	-0.756	0.000	0.000	0.000	0.000
94	A	167	ASP	-1	-0.850	-0.912	17.779	14.069	14.069	0.000	0.000	0.000	0.000
95	A	168	ILE	0	-0.014	-0.017	15.054	-0.111	-0.111	0.000	0.000	0.000	0.000
96	A	169	ALA	0	-0.001	0.004	19.106	-0.308	-0.308	0.000	0.000	0.000	0.000
97	A	170	ASN	0	-0.077	-0.047	22.039	-0.838	-0.838	0.000	0.000	0.000	0.000
98	A	171	LEU	0	-0.030	0.004	17.264	0.013	0.013	0.000	0.000	0.000	0.000
99	A	172	PRO	0	-0.001	-0.011	21.555	-0.311	-0.311	0.000	0.000	0.000	0.000
100	A	173	VAL	0	-0.025	0.006	22.371	-0.454	-0.454	0.000	0.000	0.000	0.000
101	A	174	PRO	0	0.038	0.014	23.986	0.280	0.280	0.000	0.000	0.000	0.000
102	A	175	THR	0	-0.025	-0.028	20.197	0.533	0.533	0.000	0.000	0.000	0.000
103	A	176	ILE	0	-0.002	-0.003	21.448	-0.363	-0.363	0.000	0.000	0.000	0.000
104	A	177	ALA	0	0.000	0.000	20.016	0.639	0.639	0.000	0.000	0.000	0.000
105	A	178	ALA	0	0.012	-0.001	19.751	-0.617	-0.617	0.000	0.000	0.000	0.000
106	A	179	ILE	0	-0.007	-0.014	19.839	0.693	0.693	0.000	0.000	0.000	0.000
107	A	180	ASP	-1	-0.738	-0.871	19.943	12.444	12.444	0.000	0.000	0.000	0.000
108	A	181	GLY	0	-0.013	-0.016	19.999	-0.098	-0.098	0.000	0.000	0.000	0.000
109	A	182	LEU	0	-0.040	-0.020	19.361	-0.091	-0.091	0.000	0.000	0.000	0.000
110	A	183	ALA	0	0.017	0.009	18.635	0.904	0.904	0.000	0.000	0.000	0.000
111	A	184	LEU	0	-0.012	-0.001	19.285	-0.733	-0.733	0.000	0.000	0.000	0.000
112	A	185	GLY	0	0.073	0.036	19.301	0.725	0.725	0.000	0.000	0.000	0.000
113	A	186	GLY	0	0.021	-0.008	17.757	-0.060	-0.060	0.000	0.000	0.000	0.000
114	A	187	GLY	0	0.005	-0.007	16.751	0.379	0.379	0.000	0.000	0.000	0.000
115	A	188	LEU	0	0.017	0.013	17.635	-0.099	-0.099	0.000	0.000	0.000	0.000
116	A	189	GLU	-1	-0.786	-0.891	20.142	12.654	12.654	0.000	0.000	0.000	0.000
117	A	190	LEU	0	-0.001	0.004	14.171	-0.182	-0.182	0.000	0.000	0.000	0.000
118	A	191	ALA	0	0.014	0.003	18.696	-0.244	-0.244	0.000	0.000	0.000	0.000
119	A	192	LEU	0	-0.050	-0.033	20.864	-0.469	-0.469	0.000	0.000	0.000	0.000
120	A	193	ALA	0	-0.027	-0.005	20.588	-0.448	-0.448	0.000	0.000	0.000	0.000
121	A	194	CYS	0	-0.027	0.012	20.209	0.235	0.235	0.000	0.000	0.000	0.000
122	A	195	ASP	-1	-0.729	-0.819	22.619	10.890	10.890	0.000	0.000	0.000	0.000
123	A	196	ILE	0	-0.022	-0.011	25.173	-0.399	-0.399	0.000	0.000	0.000	0.000
124	A	197	ARG	1	0.805	0.898	23.746	-10.455	-10.455	0.000	0.000	0.000	0.000
125	A	198	VAL	0	0.001	0.005	24.629	-0.509	-0.509	0.000	0.000	0.000	0.000
126	A	199	ALA	0	0.008	0.001	24.370	0.533	0.533	0.000	0.000	0.000	0.000
127	A	200	ALA	0	0.032	0.025	25.020	-0.405	-0.405	0.000	0.000	0.000	0.000
128	A	201	SER	0	-0.049	-0.076	26.731	0.161	0.161	0.000	0.000	0.000	0.000
129	A	202	SER	0	0.018	0.009	27.391	-0.056	-0.056	0.000	0.000	0.000	0.000
130	A	203	ALA	0	-0.027	0.010	23.546	0.273	0.273	0.000	0.000	0.000	0.000
131	A	204	LYS	1	0.872	0.913	24.066	-10.379	-10.379	0.000	0.000	0.000	0.000
132	A	205	MET	0	-0.007	-0.005	23.436	0.665	0.665	0.000	0.000	0.000	0.000
133	A	206	GLY	0	0.034	0.009	23.967	-0.541	-0.541	0.000	0.000	0.000	0.000
134	A	207	LEU	0	-0.044	-0.012	23.710	0.587	0.587	0.000	0.000	0.000	0.000
135	A	208	VAL	0	0.045	0.001	23.732	-0.376	-0.376	0.000	0.000	0.000	0.000
136	A	209	GLU	-1	-0.830	-0.927	22.213	12.510	12.510	0.000	0.000	0.000	0.000
137	A	210	THR	0	0.031	0.009	25.829	0.015	0.015	0.000	0.000	0.000	0.000
138	A	211	LYS	1	0.835	0.920	28.143	-10.068	-10.068	0.000	0.000	0.000	0.000
139	A	212	LEU	0	-0.067	-0.029	23.196	0.117	0.117	0.000	0.000	0.000	0.000
140	A	213	ALA	0	0.004	0.009	27.240	0.155	0.155	0.000	0.000	0.000	0.000
141	A	214	ILE	0	-0.035	-0.001	23.355	0.060	0.060	0.000	0.000	0.000	0.000
142	A	215	ILE	0	0.022	-0.006	26.657	-0.286	-0.286	0.000	0.000	0.000	0.000
143	A	216	PRO	0	-0.033	-0.012	23.986	0.396	0.396	0.000	0.000	0.000	0.000
144	A	217	GLY	0	0.046	0.030	22.653	-0.362	-0.362	0.000	0.000	0.000	0.000
145	A	218	GLY	0	0.006	-0.019	20.195	0.127	0.127	0.000	0.000	0.000	0.000
146	A	219	GLY	0	0.014	-0.012	20.968	0.041	0.041	0.000	0.000	0.000	0.000
147	A	220	GLY	0	0.002	0.002	24.102	-0.396	-0.396	0.000	0.000	0.000	0.000
148	A	221	THR	0	-0.010	-0.019	25.732	-0.365	-0.365	0.000	0.000	0.000	0.000
149	A	222	GLN	0	-0.005	0.014	27.962	-0.480	-0.480	0.000	0.000	0.000	0.000
150	A	223	ARG	1	0.941	0.962	23.277	-12.053	-12.053	0.000	0.000	0.000	0.000
151	A	224	LEU	0	0.035	0.024	27.983	-0.141	-0.141	0.000	0.000	0.000	0.000
152	A	225	PRO	0	-0.052	-0.045	29.478	-0.246	-0.246	0.000	0.000	0.000	0.000
153	A	226	ARG	1	0.732	0.820	30.812	-9.441	-9.441	0.000	0.000	0.000	0.000
154	A	227	ALA	0	-0.017	0.000	29.407	-0.153	-0.153	0.000	0.000	0.000	0.000
155	A	228	ILE	0	-0.004	0.003	31.298	-0.065	-0.065	0.000	0.000	0.000	0.000
156	A	229	GLY	0	0.079	0.051	33.985	-0.245	-0.245	0.000	0.000	0.000	0.000
157	A	230	MET	0	0.000	-0.020	35.741	0.055	0.055	0.000	0.000	0.000	0.000
158	A	231	SER	0	0.018	0.003	36.616	0.032	0.032	0.000	0.000	0.000	0.000
159	A	232	LEU	0	0.061	0.036	35.533	0.013	0.013	0.000	0.000	0.000	0.000
160	A	233	ALA	0	0.018	0.011	32.121	0.194	0.194	0.000	0.000	0.000	0.000
161	A	234	LYS	1	0.909	0.955	32.667	-7.635	-7.635	0.000	0.000	0.000	0.000
162	A	235	GLU	-1	-0.831	-0.886	34.911	8.379	8.379	0.000	0.000	0.000	0.000
163	A	236	LEU	0	0.003	0.021	30.487	0.142	0.142	0.000	0.000	0.000	0.000
164	A	237	ILE	0	0.010	0.008	28.962	0.272	0.272	0.000	0.000	0.000	0.000
165	A	238	PHE	0	-0.037	-0.027	31.131	0.094	0.094	0.000	0.000	0.000	0.000
166	A	239	SER	0	-0.003	-0.018	33.997	0.031	0.031	0.000	0.000	0.000	0.000
167	A	240	ALA	0	-0.031	-0.011	29.144	0.089	0.089	0.000	0.000	0.000	0.000
168	A	241	ARG	1	0.825	0.909	29.820	-8.437	-8.437	0.000	0.000	0.000	0.000
169	A	242	VAL	0	-0.025	-0.028	25.859	0.319	0.319	0.000	0.000	0.000	0.000
170	A	243	LEU	0	0.035	0.040	28.535	-0.189	-0.189	0.000	0.000	0.000	0.000
171	A	244	ASP	-1	-0.846	-0.914	27.974	9.777	9.777	0.000	0.000	0.000	0.000
172	A	245	GLY	0	0.044	0.026	28.609	-0.087	-0.087	0.000	0.000	0.000	0.000
173	A	246	LYS	1	0.824	0.878	29.239	-8.899	-8.899	0.000	0.000	0.000	0.000
174	A	247	GLU	-1	-0.798	-0.899	32.039	8.955	8.955	0.000	0.000	0.000	0.000
175	A	248	ALA	0	-0.017	-0.015	29.040	-0.130	-0.130	0.000	0.000	0.000	0.000
176	A	249	LYS	1	0.859	0.915	31.011	-8.743	-8.743	0.000	0.000	0.000	0.000
177	A	250	ALA	0	-0.020	-0.007	33.042	-0.179	-0.179	0.000	0.000	0.000	0.000
178	A	251	VAL	0	-0.031	-0.006	32.552	-0.191	-0.191	0.000	0.000	0.000	0.000
179	A	252	GLY	0	0.013	0.009	33.843	0.008	0.008	0.000	0.000	0.000	0.000
180	A	253	LEU	0	-0.031	-0.005	27.061	0.177	0.177	0.000	0.000	0.000	0.000
181	A	254	ILE	0	-0.048	-0.028	26.686	0.418	0.418	0.000	0.000	0.000	0.000
182	A	255	SER	0	0.047	0.027	29.243	-0.250	-0.250	0.000	0.000	0.000	0.000
183	A	256	HIS	0	0.006	0.003	29.725	-0.396	-0.396	0.000	0.000	0.000	0.000
184	A	257	VAL	0	0.007	0.001	29.270	0.328	0.328	0.000	0.000	0.000	0.000
185	A	258	LEU	0	-0.008	0.003	27.856	-0.286	-0.286	0.000	0.000	0.000	0.000
186	A	259	GLU	-1	-0.749	-0.832	29.773	9.168	9.168	0.000	0.000	0.000	0.000
187	A	260	GLN	0	-0.044	-0.009	23.658	-0.060	-0.060	0.000	0.000	0.000	0.000
188	A	261	ASN	0	0.004	-0.011	25.155	-0.089	-0.089	0.000	0.000	0.000	0.000
189	A	262	GLN	0	0.012	-0.016	26.497	0.161	0.161	0.000	0.000	0.000	0.000
190	A	263	GLU	-1	-0.917	-0.945	21.370	13.957	13.957	0.000	0.000	0.000	0.000
191	A	264	GLY	0	-0.047	-0.013	21.474	0.617	0.617	0.000	0.000	0.000	0.000
192	A	265	ASP	-1	-0.824	-0.902	20.800	13.651	13.651	0.000	0.000	0.000	0.000
193	A	266	ALA	0	0.060	0.016	22.407	-0.090	-0.090	0.000	0.000	0.000	0.000
194	A	267	ALA	0	-0.048	-0.017	22.854	-0.320	-0.320	0.000	0.000	0.000	0.000
195	A	268	TYR	0	0.031	-0.014	18.934	0.138	0.138	0.000	0.000	0.000	0.000
196	A	269	ARG	1	0.829	0.898	22.231	-12.627	-12.627	0.000	0.000	0.000	0.000
197	A	270	LYS	1	0.830	0.894	25.310	-9.712	-9.712	0.000	0.000	0.000	0.000
198	A	271	ALA	0	0.001	-0.005	22.672	-0.204	-0.204	0.000	0.000	0.000	0.000
199	A	272	LEU	0	-0.009	-0.012	21.289	-0.039	-0.039	0.000	0.000	0.000	0.000
200	A	273	ASP	-1	-0.820	-0.872	24.586	9.265	9.265	0.000	0.000	0.000	0.000
201	A	274	LEU	0	0.006	0.008	27.304	-0.221	-0.221	0.000	0.000	0.000	0.000
202	A	275	ALA	0	0.005	-0.003	24.422	-0.128	-0.128	0.000	0.000	0.000	0.000
203	A	276	ARG	1	0.790	0.858	26.447	-10.182	-10.182	0.000	0.000	0.000	0.000
204	A	277	GLU	-1	-0.869	-0.920	28.908	8.807	8.807	0.000	0.000	0.000	0.000
205	A	278	PHE	0	-0.018	-0.018	27.094	-0.246	-0.246	0.000	0.000	0.000	0.000
206	A	279	LEU	0	-0.005	-0.002	25.398	-0.084	-0.084	0.000	0.000	0.000	0.000
207	A	280	PRO	0	-0.026	-0.008	29.374	-0.048	-0.048	0.000	0.000	0.000	0.000
208	A	281	GLN	0	-0.001	0.005	32.284	-0.436	-0.436	0.000	0.000	0.000	0.000
209	A	282	GLY	0	0.015	0.002	32.412	0.162	0.162	0.000	0.000	0.000	0.000
210	A	283	PRO	0	-0.018	-0.015	28.774	0.029	0.029	0.000	0.000	0.000	0.000
211	A	284	VAL	0	0.010	0.008	30.308	0.179	0.179	0.000	0.000	0.000	0.000
212	A	285	ALA	0	0.038	0.017	32.422	0.033	0.033	0.000	0.000	0.000	0.000
213	A	286	MET	0	-0.008	-0.001	29.625	-0.088	-0.088	0.000	0.000	0.000	0.000
214	A	287	ARG	1	0.830	0.901	23.374	-11.198	-11.198	0.000	0.000	0.000	0.000
215	A	288	VAL	0	0.005	0.002	29.443	0.090	0.090	0.000	0.000	0.000	0.000
216	A	289	ALA	0	0.022	0.021	32.602	-0.120	-0.120	0.000	0.000	0.000	0.000
217	A	290	LYS	1	0.815	0.910	23.789	-11.620	-11.620	0.000	0.000	0.000	0.000
218	A	291	LEU	0	-0.035	-0.011	28.251	0.051	0.051	0.000	0.000	0.000	0.000
219	A	292	ALA	0	0.060	0.015	31.123	-0.070	-0.070	0.000	0.000	0.000	0.000
220	A	293	ILE	0	-0.022	-0.004	32.355	-0.131	-0.131	0.000	0.000	0.000	0.000
221	A	294	ASN	0	-0.042	-0.033	27.067	-0.270	-0.270	0.000	0.000	0.000	0.000
222	A	295	GLN	0	-0.031	-0.016	31.124	0.156	0.156	0.000	0.000	0.000	0.000
223	A	296	GLY	0	0.024	0.015	33.195	-0.140	-0.140	0.000	0.000	0.000	0.000
224	A	297	MET	0	-0.048	-0.029	33.773	-0.251	-0.251	0.000	0.000	0.000	0.000
225	A	298	GLU	-1	-0.845	-0.868	32.086	9.015	9.015	0.000	0.000	0.000	0.000
226	A	299	VAL	0	-0.048	-0.012	35.569	-0.041	-0.041	0.000	0.000	0.000	0.000
227	A	300	ASP	-1	-0.799	-0.864	38.954	6.883	6.883	0.000	0.000	0.000	0.000
228	A	301	LEU	0	0.039	0.003	42.025	0.069	0.069	0.000	0.000	0.000	0.000
229	A	302	VAL	0	0.000	0.007	43.745	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	303	THR	0	-0.016	-0.044	39.939	0.003	0.003	0.000	0.000	0.000	0.000
231	A	304	GLY	0	-0.011	-0.008	39.389	0.140	0.140	0.000	0.000	0.000	0.000
232	A	305	LEU	0	0.007	0.001	40.184	0.085	0.085	0.000	0.000	0.000	0.000
233	A	306	ALA	0	0.024	0.021	42.647	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	307	ILE	0	-0.025	-0.013	35.858	0.093	0.093	0.000	0.000	0.000	0.000
235	A	308	GLU	-1	-0.930	-0.963	38.282	7.374	7.374	0.000	0.000	0.000	0.000
236	A	309	GLU	-1	-0.939	-0.963	39.657	6.644	6.644	0.000	0.000	0.000	0.000
237	A	310	ALA	0	0.011	0.003	38.813	0.023	0.023	0.000	0.000	0.000	0.000
238	A	311	CYS	0	-0.088	-0.027	35.468	0.221	0.221	0.000	0.000	0.000	0.000
239	A	312	TYR	0	0.026	0.004	37.207	0.024	0.024	0.000	0.000	0.000	0.000
240	A	313	ALA	0	0.032	0.020	39.930	-0.034	-0.034	0.000	0.000	0.000	0.000
241	A	314	GLN	0	-0.052	-0.035	34.340	0.147	0.147	0.000	0.000	0.000	0.000
242	A	315	THR	0	-0.055	-0.047	36.790	0.057	0.057	0.000	0.000	0.000	0.000
243	A	316	ILE	0	0.024	0.038	38.794	-0.067	-0.067	0.000	0.000	0.000	0.000
244	A	317	PRO	0	-0.008	-0.002	39.385	-0.128	-0.128	0.000	0.000	0.000	0.000
245	A	318	THR	0	-0.067	-0.032	36.575	0.069	0.069	0.000	0.000	0.000	0.000
246	A	319	LYS	1	0.904	0.909	37.675	-7.958	-7.958	0.000	0.000	0.000	0.000
247	A	320	ASP	-1	-0.776	-0.876	34.615	8.406	8.406	0.000	0.000	0.000	0.000
248	A	321	ARG	1	0.934	0.968	38.154	-6.929	-6.929	0.000	0.000	0.000	0.000
249	A	322	LEU	0	-0.010	-0.004	40.964	-0.164	-0.164	0.000	0.000	0.000	0.000
250	A	323	GLU	-1	-0.741	-0.862	38.949	7.229	7.229	0.000	0.000	0.000	0.000
251	A	324	GLY	0	0.009	0.007	41.238	-0.046	-0.046	0.000	0.000	0.000	0.000
252	A	325	LEU	0	-0.019	-0.009	41.994	-0.112	-0.112	0.000	0.000	0.000	0.000
253	A	326	LEU	0	-0.016	-0.001	44.584	-0.148	-0.148	0.000	0.000	0.000	0.000
254	A	327	ALA	0	0.015	0.009	42.636	-0.121	-0.121	0.000	0.000	0.000	0.000
255	A	328	PHE	0	0.037	0.014	41.954	-0.084	-0.084	0.000	0.000	0.000	0.000
256	A	329	LYS	1	0.824	0.916	46.606	-6.210	-6.210	0.000	0.000	0.000	0.000
257	A	330	GLU	-1	-0.826	-0.921	46.698	6.315	6.315	0.000	0.000	0.000	0.000
258	A	331	LYS	1	0.818	0.924	47.955	-6.015	-6.015	0.000	0.000	0.000	0.000
259	A	332	ARG	1	0.794	0.890	41.290	-7.003	-7.003	0.000	0.000	0.000	0.000
260	A	333	PRO	0	0.034	0.003	39.257	0.028	0.028	0.000	0.000	0.000	0.000
261	A	334	PRO	0	0.001	0.005	38.265	-0.034	-0.034	0.000	0.000	0.000	0.000
262	A	335	ARG	1	0.891	0.943	36.243	-7.498	-7.498	0.000	0.000	0.000	0.000
263	A	336	TYR	0	0.008	0.017	34.187	0.024	0.024	0.000	0.000	0.000	0.000
264	A	337	LYS	1	0.865	0.932	32.217	-7.917	-7.917	0.000	0.000	0.000	0.000
265	A	338	GLY	0	0.011	0.004	30.645	0.365	0.365	0.000	0.000	0.000	0.000
266	A	339	GLU	-1	-0.844	-0.901	31.818	7.953	7.953	0.000	0.000	0.000	0.000

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