FMO DATABASE

FMODB ID: M3YRZ

Calculation Name: 1ZQ7-A-Xray372

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: 2023-06-20

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	204
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2238253.472559
FMO2-HF: Nuclear repulsion	2158673.916417
FMO2-HF: Total energy	-79579.556142
FMO2-MP2: Total energy	-79810.328409

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.
-30.471	-30.149	27.145	-12.054	-15.415	-0.022

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 : -0.038 / q_NPA : -0.012

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	-0.015	-0.049	3.448	-1.436	0.319	0.019	-0.850	-0.925	-0.001
4	A	4	GLU	-1	-0.878	-0.955	6.008	-0.143	-0.143	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.047	-0.023	8.429	0.161	0.161	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.762	-0.827	7.364	-0.328	-0.328	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.079	0.026	8.186	0.267	0.267	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.848	0.919	8.825	-0.024	-0.024	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.014	0.003	11.896	0.020	0.020	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.027	0.015	9.290	0.032	0.032	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.013	-0.003	11.382	0.000	0.000	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.760	0.878	13.732	-0.280	-0.280	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.000	0.014	13.676	-0.037	-0.037	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.018	0.017	14.632	-0.032	-0.032	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.725	0.839	16.486	-0.285	-0.285	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.872	0.926	19.250	-0.257	-0.257	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.048	-0.032	18.730	-0.028	-0.028	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.012	0.003	19.635	-0.028	-0.028	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.811	-0.913	22.786	0.212	0.212	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.028	-0.017	23.683	-0.025	-0.025	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.034	-0.015	24.888	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.009	-0.016	25.970	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.059	-0.014	28.705	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.807	0.893	28.733	-0.228	-0.228	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.011	0.018	30.770	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.772	0.865	27.945	-0.260	-0.260	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.081	0.034	23.374	-0.018	-0.018	0.000	0.000	0.000	0.000
28	A	28	PRO	0	-0.074	-0.023	23.563	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	29	ARG	0	0.085	0.078	19.970	0.055	0.055	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.028	0.022	22.882	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.830	-0.904	25.441	0.232	0.232	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.015	-0.017	25.868	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	33	SER	0	0.055	0.026	20.230	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.030	-0.008	22.011	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.045	-0.023	15.964	-0.023	-0.023	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.932	-0.956	16.918	0.203	0.203	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.038	-0.017	13.570	0.028	0.028	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.002	-0.022	9.616	0.007	0.007	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.042	-0.002	11.305	0.128	0.128	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.028	0.024	5.571	0.136	0.136	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.020	-0.021	8.451	0.549	0.549	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.876	-0.944	11.022	0.747	0.747	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.860	-0.901	5.442	4.076	4.076	0.000	0.000	0.000	0.000
44	A	44	TYR	0	-0.041	-0.014	9.683	0.048	0.048	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.771	0.853	1.878	-20.697	-28.767	16.921	-4.876	-3.976	0.022
46	A	46	GLY	0	0.032	0.040	8.915	-0.266	-0.266	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.020	-0.020	8.704	0.641	0.641	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.011	-0.006	10.724	-0.343	-0.343	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.004	0.009	12.326	0.088	0.088	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.003	-0.014	14.975	-0.054	-0.054	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.016	0.027	17.397	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	THR	0	0.033	0.005	19.726	-0.020	-0.020	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.798	-0.899	22.312	0.155	0.155	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.012	-0.004	25.769	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.023	-0.005	24.327	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.045	-0.017	24.398	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.019	-0.013	20.256	0.013	0.013	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.749	0.836	23.243	-0.217	-0.217	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.042	0.032	22.759	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	60	CYS	0	-0.099	-0.064	17.044	0.023	0.023	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.004	-0.005	18.237	-0.041	-0.041	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.040	0.011	15.263	0.065	0.065	0.000	0.000	0.000	0.000
63	A	63	HIS	0	-0.063	-0.018	14.363	-0.043	-0.043	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.006	-0.006	13.357	0.208	0.208	0.000	0.000	0.000	0.000
65	A	65	TYR	0	0.022	0.018	12.863	0.110	0.110	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.003	0.005	10.933	0.080	0.080	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.884	-0.956	12.687	0.764	0.764	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.087	-0.059	14.462	-0.184	-0.184	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.004	0.012	12.497	0.198	0.198	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.033	0.021	7.022	-0.142	-0.142	0.000	0.000	0.000	0.000
71	A	71	LYN	0	-0.034	-0.024	11.027	-0.158	-0.158	0.000	0.000	0.000	0.000
72	A	72	GLH	0	-0.056	-0.076	14.032	-0.100	-0.100	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.037	0.024	12.635	-0.089	-0.089	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.001	0.009	10.221	-0.085	-0.085	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.050	-0.021	14.276	-0.122	-0.122	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.811	-0.900	17.947	0.498	0.498	0.000	0.000	0.000	0.000
77	A	77	SER	0	0.023	0.017	15.549	-0.075	-0.075	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.010	0.010	16.942	-0.058	-0.058	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.015	0.003	18.471	-0.057	-0.057	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.041	-0.023	20.624	-0.064	-0.064	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.035	-0.014	19.140	-0.042	-0.042	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.016	0.015	21.277	-0.038	-0.038	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.058	-0.060	24.041	-0.036	-0.036	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.819	0.902	23.035	-0.436	-0.436	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.696	-0.807	23.522	0.322	0.322	0.000	0.000	0.000	0.000
86	A	86	PRO	0	-0.032	-0.018	25.405	-0.022	-0.022	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.777	0.862	20.991	-0.342	-0.342	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.013	0.001	24.308	-0.018	-0.018	0.000	0.000	0.000	0.000
89	A	89	PRO	0	-0.015	0.005	29.309	0.004	0.004	0.000	0.000	0.000	0.000
90	A	90	THR	0	0.038	0.007	28.819	0.013	0.013	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.042	0.018	25.332	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.888	-0.966	28.569	0.168	0.168	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.020	-0.015	29.684	0.006	0.006	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.882	-0.928	29.844	0.131	0.131	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.747	-0.849	28.658	0.171	0.171	0.000	0.000	0.000	0.000
96	A	96	MET	0	0.053	0.028	21.901	0.003	0.003	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.761	0.896	25.496	-0.119	-0.119	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.075	-0.066	27.570	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.005	0.027	22.129	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.021	0.003	19.659	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.009	-0.008	15.979	0.021	0.021	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.840	-0.921	13.822	0.328	0.328	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.012	-0.013	9.666	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.009	0.010	8.207	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.052	-0.022	4.704	-0.346	-0.263	-0.001	-0.014	-0.068	0.000
106	A	106	LEU	0	0.029	0.019	5.037	0.723	1.019	-0.001	-0.025	-0.270	0.000
107	A	107	THR	0	0.013	0.001	1.913	1.906	1.853	4.297	-1.414	-2.830	0.003
108	A	108	GLN	0	-0.037	-0.038	4.263	-2.879	-2.771	0.002	-0.071	-0.039	0.000
109	A	109	PRO	0	-0.051	-0.025	6.759	-0.341	-0.341	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.928	-0.959	7.459	-0.422	-0.422	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.823	0.910	10.589	-0.316	-0.316	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.056	0.016	12.622	-0.081	-0.081	0.000	0.000	0.000	0.000
113	A	113	ASN	0	-0.068	-0.035	14.769	0.046	0.046	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.004	0.008	17.616	-0.042	-0.042	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.042	-0.047	19.446	0.038	0.038	0.000	0.000	0.000	0.000
116	A	116	PRO	0	0.042	-0.003	21.662	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.816	0.901	23.343	0.056	0.056	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.741	-0.829	19.754	-0.177	-0.177	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.018	0.005	17.468	-0.029	-0.029	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.006	-0.006	16.887	-0.024	-0.024	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.822	-0.913	16.992	-0.276	-0.276	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.725	0.859	14.226	0.224	0.224	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.007	0.004	12.314	-0.041	-0.041	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.844	-0.919	9.148	-1.363	-1.363	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.002	0.003	10.270	-0.088	-0.088	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.043	0.024	10.663	-0.037	-0.037	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.751	0.876	4.822	2.369	2.369	0.000	0.000	0.000	0.000
128	A	128	HIS	0	0.035	0.013	5.754	-0.059	-0.059	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.012	0.020	7.930	0.112	0.112	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.031	-0.017	9.813	-0.026	-0.026	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.015	-0.004	12.508	0.080	0.080	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.019	-0.008	15.146	-0.062	-0.062	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.858	0.911	18.547	-0.312	-0.312	0.000	0.000	0.000	0.000
134	A	134	GLN	0	0.012	-0.002	20.778	-0.046	-0.046	0.000	0.000	0.000	0.000
135	A	135	GLY	0	-0.007	-0.004	24.458	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	136	TYR	0	0.006	-0.012	23.692	0.028	0.028	0.000	0.000	0.000	0.000
137	A	137	CYS	0	-0.027	0.011	24.258	0.017	0.017	0.000	0.000	0.000	0.000
138	A	138	GLN	0	0.045	0.000	18.198	0.032	0.032	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.011	0.003	19.592	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.010	0.006	13.428	-0.016	-0.016	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.037	-0.019	14.444	-0.026	-0.026	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.016	0.012	11.068	0.024	0.024	0.000	0.000	0.000	0.000
143	A	143	PRO	0	0.039	0.009	6.906	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	144	GLN	0	0.037	0.028	9.786	-0.071	-0.071	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.044	-0.025	12.415	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.045	0.017	14.397	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	147	PRO	0	0.020	0.028	12.310	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.827	-0.908	15.314	0.039	0.039	0.000	0.000	0.000	0.000
149	A	149	ASN	0	-0.136	-0.079	17.631	0.025	0.025	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.963	-0.968	19.710	-0.113	-0.113	0.000	0.000	0.000	0.000
151	A	151	MET	0	-0.042	0.017	18.303	0.026	0.026	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.772	-0.900	18.086	-0.175	-0.175	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.002	-0.004	16.153	0.024	0.024	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.051	-0.028	17.814	0.035	0.035	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.841	-0.911	20.493	-0.026	-0.026	0.000	0.000	0.000	0.000
156	A	156	PHE	0	-0.011	0.000	12.030	0.047	0.047	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.010	0.016	16.856	0.058	0.058	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.020	-0.013	18.982	0.042	0.042	0.000	0.000	0.000	0.000
159	A	159	HIS	0	0.031	-0.003	20.043	0.028	0.028	0.000	0.000	0.000	0.000
160	A	160	THR	0	0.004	-0.010	16.372	0.045	0.045	0.000	0.000	0.000	0.000
161	A	161	CYS	0	-0.088	-0.020	19.201	0.035	0.035	0.000	0.000	0.000	0.000
162	A	162	MET	0	-0.003	0.010	22.360	0.014	0.014	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.886	0.946	19.029	-0.290	-0.290	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.020	-0.002	21.148	0.035	0.035	0.000	0.000	0.000	0.000
165	A	165	GLY	0	-0.040	-0.013	22.738	0.004	0.004	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.080	-0.037	23.646	-0.015	-0.015	0.000	0.000	0.000	0.000
167	A	167	SER	0	-0.009	-0.037	26.960	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.059	0.014	25.337	0.004	0.004	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.790	-0.857	25.027	0.038	0.038	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.004	-0.007	24.649	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	171	TRP	0	0.085	0.013	21.020	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.044	-0.015	22.838	-0.015	-0.015	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.778	0.865	25.617	-0.048	-0.048	0.000	0.000	0.000	0.000
174	A	174	GLY	0	-0.009	0.008	23.837	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.047	-0.014	23.142	0.015	0.015	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.841	-0.885	19.230	0.269	0.269	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.033	0.011	15.045	0.024	0.024	0.000	0.000	0.000	0.000
178	A	178	TYR	0	-0.060	-0.049	12.671	-0.039	-0.039	0.000	0.000	0.000	0.000
179	A	179	CYS	0	0.051	0.044	8.801	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	180	PHE	0	-0.033	-0.019	6.833	0.210	0.210	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.768	-0.880	2.458	-8.175	-7.112	2.305	-1.230	-2.138	-0.012
182	A	182	GLY	0	0.013	-0.017	2.557	1.539	2.671	0.491	-0.475	-1.148	-0.004
183	A	183	GLN	0	-0.019	0.012	2.412	-6.406	-2.471	3.112	-3.086	-3.961	-0.030
184	A	184	ILE	0	0.031	0.007	5.199	0.130	0.203	0.000	-0.013	-0.060	0.000
185	A	185	PHE	0	0.024	0.047	5.470	-0.257	-0.257	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.854	0.902	10.266	-0.224	-0.224	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.767	-0.872	14.099	0.193	0.193	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.812	0.892	17.262	0.012	0.012	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.940	-0.982	19.250	0.023	0.023	0.000	0.000	0.000	0.000
190	A	190	PRO	0	0.021	0.012	21.172	0.018	0.018	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.833	-0.912	20.531	0.187	0.187	0.000	0.000	0.000	0.000
192	A	192	GLY	0	-0.004	0.017	20.990	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.827	-0.910	17.286	-0.016	-0.016	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.048	-0.026	12.565	0.033	0.033	0.000	0.000	0.000	0.000
195	A	195	ILE	0	0.005	0.015	12.836	-0.064	-0.064	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.821	-0.906	5.555	0.183	0.183	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.891	-0.924	10.313	-0.345	-0.345	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.832	0.873	6.964	0.978	0.978	0.000	0.000	0.000	0.000
199	A	199	PHE	0	-0.039	0.004	6.894	-0.354	-0.354	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.006	-0.019	5.935	0.247	0.247	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.905	-0.960	9.398	-0.361	-0.361	0.000	0.000	0.000	0.000
202	A	202	HIS	0	-0.061	-0.027	12.669	-0.049	-0.049	0.000	0.000	0.000	0.000
203	A	203	HIS	0	-0.089	-0.051	16.054	-0.022	-0.022	0.000	0.000	0.000	0.000
204	A	204	HIS	0	-0.062	-0.045	12.888	0.057	0.057	0.000	0.000	0.000	0.000

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