FMO DATABASE

FMODB ID: JM859

Calculation Name: 1ZQ7-A-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZQ7

Chain ID: A

ChEMBL ID:

UniProt ID: Q8PZK8

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	205
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2237727.922275
FMO2-HF: Nuclear repulsion	2158131.954509
FMO2-HF: Total energy	-79595.967766
FMO2-MP2: Total energy	-79826.927765

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:MET )

Summations of interaction energy for fragment #1(A:1:MET )

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.
-31.109	-32.108	26.864	-10.953	-14.91	-0.011

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.011

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	THR	0	-0.011	-0.011	3.698	-0.514	0.942	0.002	-0.689	-0.769	-0.001
4	A	4	GLU	-1	-0.843	-0.938	6.008	0.127	0.127	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.052	-0.027	8.535	0.143	0.143	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.794	-0.880	6.594	-0.584	-0.584	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.057	0.030	8.155	0.258	0.258	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.934	0.959	8.776	-0.079	-0.079	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.005	-0.011	11.901	0.016	0.016	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.061	0.024	9.449	0.023	0.023	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.026	0.011	11.572	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.855	0.944	13.977	-0.330	-0.330	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.008	0.026	13.850	-0.045	-0.045	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.020	0.032	14.937	-0.030	-0.030	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.877	0.934	16.785	-0.298	-0.298	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.973	0.976	19.557	-0.272	-0.272	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.062	-0.044	18.709	-0.027	-0.027	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.000	0.002	20.022	-0.026	-0.026	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.903	-0.957	23.081	0.213	0.213	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.028	-0.010	23.923	-0.026	-0.026	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.057	-0.021	25.254	-0.020	-0.020	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.009	-0.001	26.794	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.059	0.011	28.856	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.868	0.917	29.931	-0.207	-0.207	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.025	0.016	30.674	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.907	0.941	28.514	-0.225	-0.225	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.058	0.006	24.117	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	28	PRO	0	-0.093	-0.024	23.522	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	29	ARG	0	0.130	0.042	19.892	0.097	0.097	0.000	0.000	0.000	0.000
30	A	30	PRO	0	-0.096	-0.085	22.573	-0.025	-0.025	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.839	-0.897	22.076	0.219	0.219	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.003	-0.014	23.335	0.007	0.007	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.076	0.013	20.349	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.027	0.008	22.315	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.070	-0.032	15.996	-0.023	-0.023	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.934	-0.963	16.974	0.177	0.177	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.038	-0.015	13.325	0.018	0.018	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.022	-0.033	9.449	0.051	0.051	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.053	-0.004	10.185	0.108	0.108	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.042	0.043	5.169	0.175	0.175	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.056	-0.039	7.939	0.607	0.607	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.877	-0.941	10.539	0.642	0.642	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.928	-0.961	5.252	2.553	2.553	0.000	0.000	0.000	0.000
44	A	44	TYR	0	-0.049	-0.015	9.362	0.057	0.057	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.826	0.882	1.901	-20.371	-26.742	13.833	-4.024	-3.439	0.029
46	A	46	GLY	0	0.019	0.035	9.068	-0.375	-0.375	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.009	-0.023	8.906	0.608	0.608	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.002	0.006	10.881	-0.340	-0.340	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.005	0.012	12.706	0.091	0.091	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.002	-0.024	15.331	-0.055	-0.055	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.016	0.025	17.515	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	52	THR	0	0.028	0.016	19.762	-0.032	-0.032	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.838	-0.940	22.561	0.172	0.172	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.010	-0.002	26.089	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.041	-0.019	24.024	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.026	-0.009	24.443	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.034	-0.007	20.321	0.014	0.014	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.774	0.883	23.119	-0.226	-0.226	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.034	0.021	22.806	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	60	CYS	0	-0.086	-0.046	16.889	0.027	0.027	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.020	0.000	18.418	-0.038	-0.038	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.036	0.000	15.479	0.065	0.065	0.000	0.000	0.000	0.000
63	A	63	HIS	0	-0.075	-0.011	14.561	-0.060	-0.060	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.013	-0.010	13.260	0.205	0.205	0.000	0.000	0.000	0.000
65	A	65	TYR	0	0.041	0.021	12.634	0.156	0.156	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.008	0.020	10.537	0.064	0.064	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.897	-0.963	12.438	0.697	0.697	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.055	-0.033	14.465	-0.159	-0.159	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.032	0.018	12.345	0.228	0.228	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.047	0.021	7.126	-0.095	-0.095	0.000	0.000	0.000	0.000
71	A	71	LYN	0	-0.037	-0.032	11.046	-0.139	-0.139	0.000	0.000	0.000	0.000
72	A	72	GLH	0	0.021	-0.023	13.887	-0.125	-0.125	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.034	0.031	12.742	-0.084	-0.084	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.003	0.012	10.388	-0.087	-0.087	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.041	-0.026	14.407	-0.120	-0.120	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.859	-0.940	18.050	0.503	0.503	0.000	0.000	0.000	0.000
77	A	77	SER	0	0.009	-0.011	15.704	-0.063	-0.063	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.013	-0.001	17.250	-0.064	-0.064	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.012	-0.006	18.698	-0.065	-0.065	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.038	-0.017	21.050	-0.065	-0.065	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.026	0.000	19.441	-0.041	-0.041	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.035	0.022	21.587	-0.036	-0.036	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.060	-0.049	24.386	-0.035	-0.035	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.868	0.934	23.772	-0.389	-0.389	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.688	-0.832	23.715	0.320	0.320	0.000	0.000	0.000	0.000
86	A	86	PRO	0	-0.040	-0.023	25.909	-0.022	-0.022	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.803	0.894	21.360	-0.313	-0.313	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.031	-0.012	24.236	-0.018	-0.018	0.000	0.000	0.000	0.000
89	A	89	PRO	0	-0.017	0.011	29.480	0.004	0.004	0.000	0.000	0.000	0.000
90	A	90	THR	0	0.016	-0.014	29.110	0.014	0.014	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.032	0.003	25.710	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.917	-0.962	29.002	0.168	0.168	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.029	-0.040	29.817	0.009	0.009	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.954	-0.987	29.886	0.147	0.147	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.705	-0.852	28.909	0.177	0.177	0.000	0.000	0.000	0.000
96	A	96	MET	0	0.037	0.033	22.102	0.006	0.006	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.830	0.935	25.486	-0.116	-0.116	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.038	-0.027	27.755	-0.015	-0.015	0.000	0.000	0.000	0.000
99	A	99	ILE	0	0.028	0.025	22.276	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.066	-0.025	20.038	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.001	-0.016	15.905	0.024	0.024	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.938	-0.982	14.425	0.400	0.400	0.000	0.000	0.000	0.000
103	A	103	VAL	0	0.002	-0.001	9.860	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.020	-0.004	8.498	0.021	0.021	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.017	-0.010	4.837	-0.173	-0.173	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.008	0.001	5.303	1.041	1.041	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.005	-0.006	2.417	0.887	0.584	4.904	-1.245	-3.354	0.005
108	A	108	GLN	0	-0.029	-0.015	4.426	-3.224	-3.103	0.002	-0.072	-0.052	0.000
109	A	109	PRO	0	-0.036	-0.019	6.837	-0.578	-0.578	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.903	-0.940	6.818	-0.807	-0.807	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.841	0.923	10.253	-0.245	-0.245	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.041	0.026	12.472	-0.091	-0.091	0.000	0.000	0.000	0.000
113	A	113	ASN	0	-0.074	-0.048	14.563	0.086	0.086	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.026	0.011	17.580	-0.039	-0.039	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.027	-0.002	19.641	0.037	0.037	0.000	0.000	0.000	0.000
116	A	116	PRO	0	0.066	0.006	21.616	-0.019	-0.019	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.862	0.918	22.537	0.067	0.067	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.834	-0.921	19.802	-0.206	-0.206	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.017	0.008	16.940	-0.035	-0.035	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.004	-0.006	16.958	-0.035	-0.035	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.899	-0.940	17.533	-0.286	-0.286	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.832	0.913	13.988	0.306	0.306	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.020	0.003	12.494	-0.083	-0.083	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.864	-0.929	9.661	-1.308	-1.308	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.012	0.001	10.711	-0.069	-0.069	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.010	0.001	10.844	-0.051	-0.051	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.848	0.945	5.203	2.153	2.153	0.000	0.000	0.000	0.000
128	A	128	HIS	0	0.028	0.002	6.361	0.131	0.131	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.036	0.032	8.475	0.129	0.129	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.047	-0.031	10.141	-0.027	-0.027	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.040	0.012	12.843	0.076	0.076	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.027	-0.003	15.060	-0.055	-0.055	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.916	0.951	18.350	-0.271	-0.271	0.000	0.000	0.000	0.000
134	A	134	GLN	0	0.017	0.000	20.405	-0.049	-0.049	0.000	0.000	0.000	0.000
135	A	135	GLY	0	-0.014	-0.001	24.059	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	136	TYR	0	-0.020	-0.031	23.740	0.026	0.026	0.000	0.000	0.000	0.000
137	A	137	CYS	0	-0.025	0.007	24.614	0.011	0.011	0.000	0.000	0.000	0.000
138	A	138	GLN	0	0.059	0.004	17.698	0.039	0.039	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.017	0.006	19.307	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.034	-0.004	13.437	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.046	-0.011	14.845	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.013	-0.003	11.361	0.021	0.021	0.000	0.000	0.000	0.000
143	A	143	PRO	0	0.055	0.016	7.413	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	144	GLN	0	0.060	0.043	10.214	-0.090	-0.090	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.059	-0.030	12.604	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.038	0.012	14.139	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	147	PRO	0	0.004	0.008	12.435	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.839	-0.926	15.415	0.044	0.044	0.000	0.000	0.000	0.000
149	A	149	ASN	0	-0.156	-0.092	17.666	0.030	0.030	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.981	-0.973	19.632	-0.116	-0.116	0.000	0.000	0.000	0.000
151	A	151	MET	0	-0.051	0.006	18.137	0.026	0.026	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.808	-0.905	17.997	-0.179	-0.179	0.000	0.000	0.000	0.000
153	A	153	SER	0	0.014	-0.027	16.760	0.016	0.016	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.048	-0.019	18.094	0.032	0.032	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.837	-0.912	20.632	-0.051	-0.051	0.000	0.000	0.000	0.000
156	A	156	PHE	0	0.004	0.003	12.396	0.047	0.047	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.000	0.005	16.951	0.053	0.053	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.004	0.006	19.087	0.042	0.042	0.000	0.000	0.000	0.000
159	A	159	HIS	0	0.032	0.002	20.243	0.021	0.021	0.000	0.000	0.000	0.000
160	A	160	THR	0	0.004	-0.009	16.614	0.044	0.044	0.000	0.000	0.000	0.000
161	A	161	CYS	0	-0.101	-0.022	19.440	0.035	0.035	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.008	0.015	22.298	0.014	0.014	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.903	0.971	19.527	-0.280	-0.280	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.028	-0.017	21.270	0.027	0.027	0.000	0.000	0.000	0.000
165	A	165	GLY	0	-0.035	-0.009	22.935	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.087	-0.041	23.470	-0.016	-0.016	0.000	0.000	0.000	0.000
167	A	167	SER	0	-0.026	-0.038	26.841	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.077	0.022	25.475	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.865	-0.907	25.000	0.020	0.020	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.016	-0.008	24.516	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	171	TRP	0	0.043	-0.011	21.029	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.054	-0.018	22.878	-0.018	-0.018	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.849	0.911	25.578	-0.031	-0.031	0.000	0.000	0.000	0.000
174	A	174	GLY	0	-0.012	-0.001	24.276	0.006	0.006	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.023	0.013	22.582	0.013	0.013	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.926	-0.977	18.836	0.189	0.189	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.039	0.016	14.670	0.033	0.033	0.000	0.000	0.000	0.000
178	A	178	TYR	0	-0.061	-0.026	12.440	-0.045	-0.045	0.000	0.000	0.000	0.000
179	A	179	CYS	0	0.005	0.017	9.073	0.045	0.045	0.000	0.000	0.000	0.000
180	A	180	PHE	0	0.011	0.008	6.473	0.147	0.147	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.840	-0.932	2.419	-8.854	-7.496	1.959	-1.271	-2.045	-0.011
182	A	182	GLY	0	0.019	-0.007	3.356	2.195	2.716	0.021	-0.151	-0.391	-0.001
183	A	183	GLN	0	0.039	0.046	2.315	-6.028	-3.865	6.143	-3.490	-4.816	-0.032
184	A	184	ILE	0	0.020	0.009	5.180	0.117	0.173	0.000	-0.011	-0.044	0.000
185	A	185	PHE	0	0.035	0.037	5.509	-0.216	-0.216	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.963	0.969	10.684	-0.254	-0.254	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.812	-0.911	14.447	0.236	0.236	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.876	0.945	17.664	-0.066	-0.066	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.942	-0.990	19.878	0.068	0.068	0.000	0.000	0.000	0.000
190	A	190	PRO	0	0.020	0.023	21.383	0.023	0.023	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.983	-0.989	21.167	0.180	0.180	0.000	0.000	0.000	0.000
192	A	192	GLY	0	-0.013	0.008	21.481	-0.020	-0.020	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.982	-1.015	17.674	0.066	0.066	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.045	-0.018	12.542	0.025	0.025	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.004	0.007	13.551	-0.044	-0.044	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.884	-0.967	6.163	0.976	0.976	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.949	-0.950	10.312	-0.211	-0.211	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.890	0.921	7.202	0.657	0.657	0.000	0.000	0.000	0.000
199	A	199	PHE	0	-0.059	-0.019	7.171	-0.338	-0.338	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.020	-0.011	6.069	0.229	0.229	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.912	-0.954	9.542	-0.348	-0.348	0.000	0.000	0.000	0.000
202	A	202	HIS	0	-0.051	-0.015	12.534	-0.036	-0.036	0.000	0.000	0.000	0.000
203	A	203	HIS	0	-0.057	-0.035	15.843	-0.026	-0.026	0.000	0.000	0.000	0.000
204	A	204	HIS	0	-0.021	-0.019	13.128	0.041	0.041	0.000	0.000	0.000	0.000
205	A	205	NME	0	0.007	0.022	16.739	-0.013	-0.013	0.000	0.000	0.000	0.000

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