FMO DATABASE

FMODB ID: LN889

Calculation Name: 4ZV6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZV6

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-24

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	278
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3388722.438367
FMO2-HF: Nuclear repulsion	3283614.852197
FMO2-HF: Total energy	-105107.58617
FMO2-MP2: Total energy	-105420.455836

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:12:ASP)

Summations of interaction energy for fragment #1(A:12:ASP)

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.
-94.931	-95.941	32.703	-16.587	-15.107	0.19

Interaction energy analysis for fragmet #1(A:12:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.797 / q_NPA : -0.900

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	14	GLU	-1	-0.879	-0.943	2.689	43.820	47.983	1.727	-2.570	-3.320	0.023
4	A	15	LYS	1	0.781	0.867	1.801	-166.407	-172.008	30.975	-13.871	-11.504	0.167
5	A	16	VAL	0	0.008	0.028	4.185	-10.538	-10.217	0.002	-0.134	-0.189	0.000
6	A	17	GLU	-1	-0.862	-0.938	6.442	24.547	24.547	0.000	0.000	0.000	0.000
7	A	18	MET	0	-0.106	-0.046	6.828	-3.698	-3.698	0.000	0.000	0.000	0.000
8	A	19	TYR	0	0.011	-0.019	6.434	-3.159	-3.159	0.000	0.000	0.000	0.000
9	A	20	ILE	0	0.054	0.020	10.090	-3.067	-3.067	0.000	0.000	0.000	0.000
10	A	21	LYS	1	0.905	0.961	10.765	-29.387	-29.387	0.000	0.000	0.000	0.000
11	A	22	ASN	0	-0.012	-0.013	12.641	-1.224	-1.224	0.000	0.000	0.000	0.000
12	A	23	LEU	0	-0.026	-0.006	14.373	-1.353	-1.353	0.000	0.000	0.000	0.000
13	A	24	GLN	0	-0.042	-0.019	16.728	-1.501	-1.501	0.000	0.000	0.000	0.000
14	A	25	ASP	-1	-0.844	-0.913	17.361	16.401	16.401	0.000	0.000	0.000	0.000
15	A	26	ASP	-1	-0.850	-0.925	19.347	13.070	13.070	0.000	0.000	0.000	0.000
16	A	27	SER	0	-0.064	-0.031	20.520	-0.732	-0.732	0.000	0.000	0.000	0.000
17	A	28	THR	0	0.021	-0.022	20.770	0.760	0.760	0.000	0.000	0.000	0.000
18	A	29	THR	0	-0.030	-0.028	19.593	0.260	0.260	0.000	0.000	0.000	0.000
19	A	30	VAL	0	-0.041	0.000	15.577	0.865	0.865	0.000	0.000	0.000	0.000
20	A	31	ARG	1	0.793	0.874	16.170	-12.705	-12.705	0.000	0.000	0.000	0.000
21	A	32	PHE	0	0.018	0.003	17.051	0.616	0.616	0.000	0.000	0.000	0.000
22	A	33	ASN	0	-0.064	-0.039	14.870	0.310	0.310	0.000	0.000	0.000	0.000
23	A	34	ALA	0	-0.010	0.009	12.373	1.330	1.330	0.000	0.000	0.000	0.000
24	A	35	ALA	0	0.029	0.006	12.520	1.026	1.026	0.000	0.000	0.000	0.000
25	A	36	TYR	0	-0.040	-0.026	13.989	0.018	0.018	0.000	0.000	0.000	0.000
26	A	37	ALA	0	-0.006	0.004	9.263	0.168	0.168	0.000	0.000	0.000	0.000
27	A	38	LEU	0	0.031	0.007	8.629	1.340	1.340	0.000	0.000	0.000	0.000
28	A	39	GLY	0	0.002	0.012	10.257	-0.052	-0.052	0.000	0.000	0.000	0.000
29	A	40	LYS	1	0.760	0.859	10.163	-19.809	-19.809	0.000	0.000	0.000	0.000
30	A	41	ILE	0	-0.058	-0.020	4.363	0.491	0.598	-0.001	-0.012	-0.094	0.000
31	A	42	GLY	0	0.008	0.001	7.020	0.300	0.300	0.000	0.000	0.000	0.000
32	A	43	ASP	-1	-0.799	-0.869	6.213	29.797	29.797	0.000	0.000	0.000	0.000
33	A	44	GLU	-1	-0.822	-0.926	8.314	22.215	22.215	0.000	0.000	0.000	0.000
34	A	45	ARG	1	0.832	0.888	8.050	-29.273	-29.273	0.000	0.000	0.000	0.000
35	A	46	ALA	0	-0.004	-0.004	10.585	-0.727	-0.727	0.000	0.000	0.000	0.000
36	A	47	VAL	0	-0.017	0.008	12.343	-1.061	-1.061	0.000	0.000	0.000	0.000
37	A	48	GLU	-1	-0.793	-0.892	15.661	15.375	15.375	0.000	0.000	0.000	0.000
38	A	49	PRO	0	-0.018	-0.010	14.254	-0.867	-0.867	0.000	0.000	0.000	0.000
39	A	50	LEU	0	0.011	0.009	13.703	-0.756	-0.756	0.000	0.000	0.000	0.000
40	A	51	ILE	0	0.039	0.021	17.537	-0.924	-0.924	0.000	0.000	0.000	0.000
41	A	52	LYS	1	0.850	0.921	20.144	-14.957	-14.957	0.000	0.000	0.000	0.000
42	A	53	ALA	0	0.057	0.021	19.286	-0.664	-0.664	0.000	0.000	0.000	0.000
43	A	54	LEU	0	-0.033	-0.010	21.208	-0.483	-0.483	0.000	0.000	0.000	0.000
44	A	55	LYS	1	0.730	0.847	23.605	-12.853	-12.853	0.000	0.000	0.000	0.000
45	A	56	ASP	-1	-0.756	-0.830	22.651	13.271	13.271	0.000	0.000	0.000	0.000
46	A	57	GLU	-1	-0.854	-0.923	25.225	11.554	11.554	0.000	0.000	0.000	0.000
47	A	58	ASP	-1	-0.828	-0.884	24.727	11.621	11.621	0.000	0.000	0.000	0.000
48	A	59	TRP	0	0.053	0.012	25.286	0.539	0.539	0.000	0.000	0.000	0.000
49	A	60	LEU	0	0.002	0.010	22.517	0.222	0.222	0.000	0.000	0.000	0.000
50	A	61	VAL	0	-0.012	0.000	19.856	0.676	0.676	0.000	0.000	0.000	0.000
51	A	62	ARG	1	0.711	0.823	21.164	-10.240	-10.240	0.000	0.000	0.000	0.000
52	A	63	PHE	0	-0.025	-0.010	22.651	0.221	0.221	0.000	0.000	0.000	0.000
53	A	64	SER	0	-0.021	-0.027	18.386	0.157	0.157	0.000	0.000	0.000	0.000
54	A	65	ALA	0	0.020	0.019	17.949	0.699	0.699	0.000	0.000	0.000	0.000
55	A	66	ALA	0	0.002	-0.002	18.696	0.254	0.254	0.000	0.000	0.000	0.000
56	A	67	ARG	1	0.932	0.956	18.170	-14.528	-14.528	0.000	0.000	0.000	0.000
57	A	68	ALA	0	-0.031	-0.011	14.479	0.164	0.164	0.000	0.000	0.000	0.000
58	A	69	LEU	0	0.006	-0.003	15.307	0.468	0.468	0.000	0.000	0.000	0.000
59	A	70	GLY	0	0.023	0.011	17.375	-0.118	-0.118	0.000	0.000	0.000	0.000
60	A	71	GLU	-1	-0.923	-0.960	14.438	15.593	15.593	0.000	0.000	0.000	0.000
61	A	72	ILE	0	-0.051	-0.014	11.870	0.272	0.272	0.000	0.000	0.000	0.000
62	A	73	GLY	0	0.008	0.011	14.266	-0.023	-0.023	0.000	0.000	0.000	0.000
63	A	74	ASP	-1	-0.808	-0.882	16.072	15.024	15.024	0.000	0.000	0.000	0.000
64	A	75	GLU	-1	-0.792	-0.906	18.050	11.676	11.676	0.000	0.000	0.000	0.000
65	A	76	ARG	1	0.786	0.867	15.122	-16.667	-16.667	0.000	0.000	0.000	0.000
66	A	77	ALA	0	-0.012	-0.008	19.463	-0.223	-0.223	0.000	0.000	0.000	0.000
67	A	78	VAL	0	-0.012	0.005	21.477	-0.367	-0.367	0.000	0.000	0.000	0.000
68	A	79	GLU	-1	-0.846	-0.926	24.802	9.904	9.904	0.000	0.000	0.000	0.000
69	A	80	PRO	0	-0.036	-0.023	23.309	-0.321	-0.321	0.000	0.000	0.000	0.000
70	A	81	LEU	0	0.018	0.013	21.589	-0.241	-0.241	0.000	0.000	0.000	0.000
71	A	82	ILE	0	0.029	0.019	25.658	-0.385	-0.385	0.000	0.000	0.000	0.000
72	A	83	LYS	1	0.896	0.958	28.683	-10.065	-10.065	0.000	0.000	0.000	0.000
73	A	84	ALA	0	0.047	0.018	26.471	-0.277	-0.277	0.000	0.000	0.000	0.000
74	A	85	LEU	0	-0.018	-0.009	28.502	-0.140	-0.140	0.000	0.000	0.000	0.000
75	A	86	LYS	1	0.787	0.889	30.985	-9.324	-9.324	0.000	0.000	0.000	0.000
76	A	87	ASP	-1	-0.771	-0.852	29.080	10.263	10.263	0.000	0.000	0.000	0.000
77	A	88	GLU	-1	-0.838	-0.898	31.794	9.255	9.255	0.000	0.000	0.000	0.000
78	A	89	ASP	-1	-0.759	-0.879	29.712	9.877	9.877	0.000	0.000	0.000	0.000
79	A	90	SER	0	-0.018	-0.029	31.324	0.250	0.250	0.000	0.000	0.000	0.000
80	A	91	SER	0	-0.036	-0.029	28.765	0.031	0.031	0.000	0.000	0.000	0.000
81	A	92	VAL	0	-0.046	-0.017	26.009	0.366	0.366	0.000	0.000	0.000	0.000
82	A	93	ARG	1	0.701	0.829	27.343	-8.443	-8.443	0.000	0.000	0.000	0.000
83	A	94	PHE	0	-0.021	-0.015	26.539	0.070	0.070	0.000	0.000	0.000	0.000
84	A	95	SER	0	-0.048	-0.033	22.945	0.172	0.172	0.000	0.000	0.000	0.000
85	A	96	ALA	0	0.024	0.008	24.421	0.312	0.312	0.000	0.000	0.000	0.000
86	A	97	ALA	0	0.003	-0.004	26.020	0.043	0.043	0.000	0.000	0.000	0.000
87	A	98	TYR	0	-0.029	-0.017	21.342	0.119	0.119	0.000	0.000	0.000	0.000
88	A	99	ALA	0	-0.019	-0.006	21.730	0.125	0.125	0.000	0.000	0.000	0.000
89	A	100	LEU	0	-0.019	-0.014	23.008	0.097	0.097	0.000	0.000	0.000	0.000
90	A	101	GLY	0	0.005	-0.004	25.576	-0.098	-0.098	0.000	0.000	0.000	0.000
91	A	102	LYS	1	0.794	0.911	18.088	-14.224	-14.224	0.000	0.000	0.000	0.000
92	A	103	ILE	0	-0.033	-0.006	20.532	0.242	0.242	0.000	0.000	0.000	0.000
93	A	104	GLY	0	0.010	0.012	22.764	-0.053	-0.053	0.000	0.000	0.000	0.000
94	A	105	ASP	-1	-0.798	-0.879	25.563	10.192	10.192	0.000	0.000	0.000	0.000
95	A	106	GLU	-1	-0.864	-0.947	27.434	8.590	8.590	0.000	0.000	0.000	0.000
96	A	107	ARG	1	0.689	0.800	25.216	-11.107	-11.107	0.000	0.000	0.000	0.000
97	A	108	ALA	0	0.003	-0.007	28.527	-0.164	-0.164	0.000	0.000	0.000	0.000
98	A	109	VAL	0	0.004	0.020	30.638	-0.146	-0.146	0.000	0.000	0.000	0.000
99	A	110	GLU	-1	-0.805	-0.901	33.920	7.455	7.455	0.000	0.000	0.000	0.000
100	A	111	PRO	0	-0.017	-0.012	32.206	-0.198	-0.198	0.000	0.000	0.000	0.000
101	A	112	LEU	0	0.055	0.032	29.775	-0.116	-0.116	0.000	0.000	0.000	0.000
102	A	113	ILE	0	0.010	-0.001	34.007	-0.163	-0.163	0.000	0.000	0.000	0.000
103	A	114	LYS	1	0.711	0.847	37.054	-7.906	-7.906	0.000	0.000	0.000	0.000
104	A	115	ALA	0	0.042	0.026	34.100	-0.105	-0.105	0.000	0.000	0.000	0.000
105	A	116	LEU	0	-0.041	-0.017	36.056	-0.021	-0.021	0.000	0.000	0.000	0.000
106	A	117	LYS	1	0.900	0.942	38.529	-7.078	-7.078	0.000	0.000	0.000	0.000
107	A	118	ASP	-1	-0.754	-0.837	35.602	8.377	8.377	0.000	0.000	0.000	0.000
108	A	119	GLU	-1	-0.839	-0.903	38.571	7.689	7.689	0.000	0.000	0.000	0.000
109	A	120	ASP	-1	-0.746	-0.859	34.708	8.596	8.596	0.000	0.000	0.000	0.000
110	A	121	PRO	0	0.051	0.017	37.064	0.143	0.143	0.000	0.000	0.000	0.000
111	A	122	ARG	1	0.790	0.893	30.333	-9.385	-9.385	0.000	0.000	0.000	0.000
112	A	123	VAL	0	-0.023	-0.009	32.260	0.211	0.211	0.000	0.000	0.000	0.000
113	A	124	ARG	1	0.730	0.830	33.826	-7.240	-7.240	0.000	0.000	0.000	0.000
114	A	125	ARG	1	0.933	0.972	32.781	-8.589	-8.589	0.000	0.000	0.000	0.000
115	A	126	ILE	0	-0.048	-0.017	28.085	0.047	0.047	0.000	0.000	0.000	0.000
116	A	127	ALA	0	0.012	0.011	31.579	0.137	0.137	0.000	0.000	0.000	0.000
117	A	128	ALA	0	0.006	-0.005	33.362	-0.021	-0.021	0.000	0.000	0.000	0.000
118	A	129	GLY	0	-0.019	-0.011	32.174	-0.043	-0.043	0.000	0.000	0.000	0.000
119	A	130	ALA	0	0.017	0.005	29.407	0.054	0.054	0.000	0.000	0.000	0.000
120	A	131	LEU	0	-0.015	-0.013	30.490	0.038	0.038	0.000	0.000	0.000	0.000
121	A	132	GLY	0	-0.006	-0.001	33.516	-0.106	-0.106	0.000	0.000	0.000	0.000
122	A	133	GLU	-1	-0.882	-0.922	27.984	9.484	9.484	0.000	0.000	0.000	0.000
123	A	134	ILE	0	-0.020	0.000	29.186	0.048	0.048	0.000	0.000	0.000	0.000
124	A	135	GLY	0	-0.010	0.001	30.959	-0.068	-0.068	0.000	0.000	0.000	0.000
125	A	136	ASP	-1	-0.791	-0.876	34.402	7.767	7.767	0.000	0.000	0.000	0.000
126	A	137	GLU	-1	-0.786	-0.897	36.238	6.854	6.854	0.000	0.000	0.000	0.000
127	A	138	ARG	1	0.841	0.899	35.514	-8.096	-8.096	0.000	0.000	0.000	0.000
128	A	139	ALA	0	-0.002	-0.003	37.065	-0.078	-0.078	0.000	0.000	0.000	0.000
129	A	140	VAL	0	-0.019	-0.003	39.194	-0.066	-0.066	0.000	0.000	0.000	0.000
130	A	141	GLU	-1	-0.808	-0.915	42.217	6.217	6.217	0.000	0.000	0.000	0.000
131	A	142	PRO	0	-0.025	-0.008	40.695	-0.122	-0.122	0.000	0.000	0.000	0.000
132	A	143	LEU	0	0.035	0.025	37.691	-0.044	-0.044	0.000	0.000	0.000	0.000
133	A	144	ILE	0	0.010	0.000	41.837	-0.081	-0.081	0.000	0.000	0.000	0.000
134	A	145	LYS	1	0.693	0.839	44.957	-6.561	-6.561	0.000	0.000	0.000	0.000
135	A	146	ALA	0	0.046	0.026	41.364	-0.070	-0.070	0.000	0.000	0.000	0.000
136	A	147	LEU	0	-0.041	-0.019	43.415	0.011	0.011	0.000	0.000	0.000	0.000
137	A	148	LYS	1	0.895	0.944	45.459	-6.054	-6.054	0.000	0.000	0.000	0.000
138	A	149	ASP	-1	-0.759	-0.843	42.519	7.087	7.087	0.000	0.000	0.000	0.000
139	A	150	GLU	-1	-0.837	-0.897	44.495	6.739	6.739	0.000	0.000	0.000	0.000
140	A	151	ASP	-1	-0.802	-0.902	40.902	7.416	7.416	0.000	0.000	0.000	0.000
141	A	152	PRO	0	0.051	0.018	43.070	0.078	0.078	0.000	0.000	0.000	0.000
142	A	153	TYR	0	-0.019	-0.017	38.362	0.110	0.110	0.000	0.000	0.000	0.000
143	A	154	VAL	0	-0.035	-0.013	38.465	0.190	0.190	0.000	0.000	0.000	0.000
144	A	155	ARG	1	0.730	0.847	39.971	-6.384	-6.384	0.000	0.000	0.000	0.000
145	A	156	MET	0	-0.056	-0.017	37.181	0.013	0.013	0.000	0.000	0.000	0.000
146	A	157	ALA	0	-0.024	-0.015	36.158	0.065	0.065	0.000	0.000	0.000	0.000
147	A	158	ALA	0	0.024	0.011	37.824	0.102	0.102	0.000	0.000	0.000	0.000
148	A	159	ALA	0	0.023	0.007	40.007	-0.025	-0.025	0.000	0.000	0.000	0.000
149	A	160	TYR	0	-0.015	-0.015	36.828	-0.054	-0.054	0.000	0.000	0.000	0.000
150	A	161	ALA	0	-0.001	0.017	36.179	0.075	0.075	0.000	0.000	0.000	0.000
151	A	162	LEU	0	0.009	0.001	37.148	0.008	0.008	0.000	0.000	0.000	0.000
152	A	163	GLY	0	0.015	0.009	40.367	-0.063	-0.063	0.000	0.000	0.000	0.000
153	A	164	LYS	1	0.730	0.846	30.623	-9.226	-9.226	0.000	0.000	0.000	0.000
154	A	165	ILE	0	0.006	0.001	36.789	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	166	GLY	0	-0.052	-0.032	38.088	-0.029	-0.029	0.000	0.000	0.000	0.000
156	A	167	ASP	-1	-0.780	-0.859	41.314	6.558	6.558	0.000	0.000	0.000	0.000
157	A	168	GLU	-1	-0.807	-0.897	43.705	5.905	5.905	0.000	0.000	0.000	0.000
158	A	169	ARG	1	0.792	0.850	43.757	-6.735	-6.735	0.000	0.000	0.000	0.000
159	A	170	ALA	0	0.009	0.003	44.344	-0.058	-0.058	0.000	0.000	0.000	0.000
160	A	171	VAL	0	-0.017	0.001	46.427	-0.027	-0.027	0.000	0.000	0.000	0.000
161	A	172	GLU	-1	-0.806	-0.913	48.907	5.461	5.461	0.000	0.000	0.000	0.000
162	A	173	PRO	0	-0.039	-0.022	47.869	-0.077	-0.077	0.000	0.000	0.000	0.000
163	A	174	LEU	0	0.028	0.026	43.975	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	175	ILE	0	-0.011	-0.015	48.138	-0.040	-0.040	0.000	0.000	0.000	0.000
165	A	176	LYS	1	0.783	0.886	51.630	-5.654	-5.654	0.000	0.000	0.000	0.000
166	A	177	ALA	0	0.047	0.030	47.639	-0.047	-0.047	0.000	0.000	0.000	0.000
167	A	178	LEU	0	-0.047	-0.016	49.163	0.031	0.031	0.000	0.000	0.000	0.000
168	A	179	LYS	1	0.866	0.921	51.136	-5.465	-5.465	0.000	0.000	0.000	0.000
169	A	180	ASP	-1	-0.785	-0.871	48.548	6.239	6.239	0.000	0.000	0.000	0.000
170	A	181	GLU	-1	-0.840	-0.904	50.252	6.021	6.021	0.000	0.000	0.000	0.000
171	A	182	ASP	-1	-0.862	-0.936	45.627	6.689	6.689	0.000	0.000	0.000	0.000
172	A	183	GLY	0	0.070	0.033	47.699	0.018	0.018	0.000	0.000	0.000	0.000
173	A	184	TYR	0	-0.009	-0.017	39.886	0.062	0.062	0.000	0.000	0.000	0.000
174	A	185	VAL	0	-0.003	0.008	43.343	0.117	0.117	0.000	0.000	0.000	0.000
175	A	186	ARG	1	0.728	0.843	44.739	-5.920	-5.920	0.000	0.000	0.000	0.000
176	A	187	ARG	1	0.889	0.932	39.272	-7.262	-7.262	0.000	0.000	0.000	0.000
177	A	188	ALA	0	-0.042	-0.022	41.254	0.048	0.048	0.000	0.000	0.000	0.000
178	A	189	ALA	0	0.023	0.007	42.640	0.047	0.047	0.000	0.000	0.000	0.000
179	A	190	ALA	0	0.009	0.003	45.609	-0.032	-0.032	0.000	0.000	0.000	0.000
180	A	191	TYR	0	-0.037	-0.029	37.275	-0.022	-0.022	0.000	0.000	0.000	0.000
181	A	192	ALA	0	-0.011	-0.001	41.762	0.061	0.061	0.000	0.000	0.000	0.000
182	A	193	LEU	0	0.000	-0.003	42.722	-0.014	-0.014	0.000	0.000	0.000	0.000
183	A	194	GLY	0	-0.005	-0.005	45.194	-0.048	-0.048	0.000	0.000	0.000	0.000
184	A	195	LYS	1	0.778	0.894	38.028	-7.523	-7.523	0.000	0.000	0.000	0.000
185	A	196	ILE	0	-0.040	-0.009	42.348	0.065	0.065	0.000	0.000	0.000	0.000
186	A	197	GLY	0	0.010	0.003	44.418	-0.022	-0.022	0.000	0.000	0.000	0.000
187	A	198	ASP	-1	-0.757	-0.855	47.282	5.725	5.725	0.000	0.000	0.000	0.000
188	A	199	GLU	-1	-0.833	-0.929	50.223	5.677	5.677	0.000	0.000	0.000	0.000
189	A	200	ARG	1	0.705	0.807	51.559	-5.871	-5.871	0.000	0.000	0.000	0.000
190	A	201	ALA	0	0.011	-0.001	50.539	-0.059	-0.059	0.000	0.000	0.000	0.000
191	A	202	VAL	0	-0.012	0.004	52.492	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	203	GLU	-1	-0.792	-0.880	54.485	5.089	5.089	0.000	0.000	0.000	0.000
193	A	204	PRO	0	0.014	0.002	53.550	-0.049	-0.049	0.000	0.000	0.000	0.000
194	A	205	LEU	0	0.030	0.028	49.207	0.004	0.004	0.000	0.000	0.000	0.000
195	A	206	ILE	0	0.011	-0.007	53.194	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	207	LYS	1	0.709	0.842	56.374	-5.236	-5.236	0.000	0.000	0.000	0.000
197	A	208	ALA	0	0.048	0.028	51.995	-0.026	-0.026	0.000	0.000	0.000	0.000
198	A	209	LEU	0	-0.030	-0.012	52.887	0.066	0.066	0.000	0.000	0.000	0.000
199	A	210	LYS	1	0.877	0.931	54.782	-5.072	-5.072	0.000	0.000	0.000	0.000
200	A	211	ASP	-1	-0.765	-0.846	52.454	5.809	5.809	0.000	0.000	0.000	0.000
201	A	212	GLU	-1	-0.863	-0.919	53.227	5.660	5.660	0.000	0.000	0.000	0.000
202	A	213	ASP	-1	-0.805	-0.895	47.809	6.463	6.463	0.000	0.000	0.000	0.000
203	A	214	GLU	-1	-0.836	-0.926	48.033	6.293	6.293	0.000	0.000	0.000	0.000
204	A	215	ASN	0	-0.079	-0.060	44.606	0.181	0.181	0.000	0.000	0.000	0.000
205	A	216	VAL	0	-0.030	-0.010	46.248	0.103	0.103	0.000	0.000	0.000	0.000
206	A	217	ARG	1	0.727	0.845	48.392	-5.712	-5.712	0.000	0.000	0.000	0.000
207	A	218	LEU	0	-0.056	-0.025	44.415	-0.011	-0.011	0.000	0.000	0.000	0.000
208	A	219	ALA	0	-0.003	-0.011	44.801	0.036	0.036	0.000	0.000	0.000	0.000
209	A	220	ALA	0	0.014	0.013	46.295	0.019	0.019	0.000	0.000	0.000	0.000
210	A	221	ALA	0	0.011	0.000	49.654	-0.043	-0.043	0.000	0.000	0.000	0.000
211	A	222	GLN	0	-0.011	-0.015	41.486	0.058	0.058	0.000	0.000	0.000	0.000
212	A	223	ALA	0	-0.008	0.005	46.404	0.045	0.045	0.000	0.000	0.000	0.000
213	A	224	LEU	0	0.002	0.000	47.307	-0.037	-0.037	0.000	0.000	0.000	0.000
214	A	225	GLY	0	-0.004	-0.007	48.689	-0.050	-0.050	0.000	0.000	0.000	0.000
215	A	226	LYS	1	0.772	0.893	40.482	-7.113	-7.113	0.000	0.000	0.000	0.000
216	A	227	ILE	0	-0.002	0.010	46.535	0.013	0.013	0.000	0.000	0.000	0.000
217	A	228	GLY	0	0.014	0.015	49.360	-0.036	-0.036	0.000	0.000	0.000	0.000
218	A	229	ASP	-1	-0.782	-0.869	51.581	5.249	5.249	0.000	0.000	0.000	0.000
219	A	230	GLU	-1	-0.780	-0.904	54.908	5.033	5.033	0.000	0.000	0.000	0.000
220	A	231	ARG	1	0.720	0.827	56.729	-5.357	-5.357	0.000	0.000	0.000	0.000
221	A	232	ALA	0	0.013	0.009	54.786	-0.047	-0.047	0.000	0.000	0.000	0.000
222	A	233	VAL	0	0.032	0.025	56.822	0.011	0.011	0.000	0.000	0.000	0.000
223	A	234	GLU	-1	-0.743	-0.862	58.325	4.873	4.873	0.000	0.000	0.000	0.000
224	A	235	PRO	0	-0.018	-0.021	57.798	-0.019	-0.019	0.000	0.000	0.000	0.000
225	A	236	LEU	0	0.036	0.018	52.772	0.033	0.033	0.000	0.000	0.000	0.000
226	A	237	ILE	0	-0.024	-0.009	56.498	0.033	0.033	0.000	0.000	0.000	0.000
227	A	238	LYS	1	0.810	0.897	59.251	-4.859	-4.859	0.000	0.000	0.000	0.000
228	A	239	ALA	0	0.063	0.041	54.417	0.007	0.007	0.000	0.000	0.000	0.000
229	A	240	LEU	0	-0.024	-0.008	54.510	0.087	0.087	0.000	0.000	0.000	0.000
230	A	241	LYS	1	0.843	0.899	56.575	-5.016	-5.016	0.000	0.000	0.000	0.000
231	A	242	ASP	-1	-0.744	-0.832	54.144	5.622	5.622	0.000	0.000	0.000	0.000
232	A	243	GLU	-1	-0.813	-0.882	54.532	5.553	5.553	0.000	0.000	0.000	0.000
233	A	244	ASP	-1	-0.748	-0.878	49.089	6.310	6.310	0.000	0.000	0.000	0.000
234	A	245	ARG	1	0.865	0.937	46.265	-6.459	-6.459	0.000	0.000	0.000	0.000
235	A	246	TYR	0	0.023	-0.011	44.716	0.025	0.025	0.000	0.000	0.000	0.000
236	A	247	VAL	0	0.034	0.039	47.830	0.054	0.054	0.000	0.000	0.000	0.000
237	A	248	ARG	1	0.797	0.907	50.150	-5.700	-5.700	0.000	0.000	0.000	0.000
238	A	249	LEU	0	-0.052	-0.039	46.842	-0.021	-0.021	0.000	0.000	0.000	0.000
239	A	250	THR	0	-0.037	-0.026	46.363	0.082	0.082	0.000	0.000	0.000	0.000
240	A	251	ALA	0	0.028	0.017	48.220	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	252	ALA	0	-0.004	-0.002	50.984	-0.053	-0.053	0.000	0.000	0.000	0.000
242	A	253	ARG	1	0.895	0.946	43.820	-6.632	-6.632	0.000	0.000	0.000	0.000
243	A	254	ALA	0	0.000	0.007	48.615	0.028	0.028	0.000	0.000	0.000	0.000
244	A	255	LEU	0	0.001	-0.012	50.040	-0.035	-0.035	0.000	0.000	0.000	0.000
245	A	256	GLY	0	-0.020	0.000	50.484	-0.054	-0.054	0.000	0.000	0.000	0.000
246	A	257	LYS	1	0.895	0.949	43.634	-6.660	-6.660	0.000	0.000	0.000	0.000
247	A	258	ILE	0	-0.034	0.008	49.645	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	259	GLY	0	0.007	0.004	52.548	-0.099	-0.099	0.000	0.000	0.000	0.000
249	A	260	GLY	0	0.039	0.007	54.247	-0.019	-0.019	0.000	0.000	0.000	0.000
250	A	261	GLU	-1	-0.882	-0.957	57.841	4.806	4.806	0.000	0.000	0.000	0.000
251	A	262	ARG	1	0.903	0.956	60.558	-4.972	-4.972	0.000	0.000	0.000	0.000
252	A	263	VAL	0	-0.004	-0.008	56.130	-0.051	-0.051	0.000	0.000	0.000	0.000
253	A	264	ARG	1	0.823	0.918	59.399	-5.020	-5.020	0.000	0.000	0.000	0.000
254	A	265	ALA	0	0.100	0.049	60.812	-0.029	-0.029	0.000	0.000	0.000	0.000
255	A	266	ALA	0	-0.085	-0.043	61.117	-0.050	-0.050	0.000	0.000	0.000	0.000
256	A	267	MET	0	-0.020	-0.017	57.536	0.001	0.001	0.000	0.000	0.000	0.000
257	A	268	GLU	-1	-0.808	-0.900	61.402	4.771	4.771	0.000	0.000	0.000	0.000
258	A	269	LYS	1	0.897	0.943	63.568	-4.848	-4.848	0.000	0.000	0.000	0.000
259	A	270	LEU	0	-0.079	-0.026	60.038	-0.026	-0.026	0.000	0.000	0.000	0.000
260	A	271	ALA	0	-0.018	-0.028	62.856	0.026	0.026	0.000	0.000	0.000	0.000
261	A	272	GLU	-1	-0.974	-0.970	64.222	4.435	4.435	0.000	0.000	0.000	0.000
262	A	273	THR	0	-0.026	-0.021	67.367	-0.045	-0.045	0.000	0.000	0.000	0.000
263	A	274	GLY	0	-0.008	0.018	64.119	0.007	0.007	0.000	0.000	0.000	0.000
264	A	275	THR	0	-0.031	-0.041	63.752	0.000	0.000	0.000	0.000	0.000	0.000
265	A	276	GLY	0	0.005	-0.001	60.711	0.060	0.060	0.000	0.000	0.000	0.000
266	A	277	PHE	0	-0.041	-0.035	51.931	0.000	0.000	0.000	0.000	0.000	0.000
267	A	278	ALA	0	0.075	0.034	57.227	0.037	0.037	0.000	0.000	0.000	0.000
268	A	279	ARG	1	0.990	1.014	58.908	-4.926	-4.926	0.000	0.000	0.000	0.000
269	A	280	LYS	1	0.888	0.952	55.562	-5.518	-5.518	0.000	0.000	0.000	0.000
270	A	281	VAL	0	0.044	0.013	53.530	0.027	0.027	0.000	0.000	0.000	0.000
271	A	282	ALA	0	-0.003	0.011	55.983	0.026	0.026	0.000	0.000	0.000	0.000
272	A	283	VAL	0	0.000	-0.001	58.783	-0.024	-0.024	0.000	0.000	0.000	0.000
273	A	284	ASN	0	-0.040	-0.029	54.158	0.082	0.082	0.000	0.000	0.000	0.000
274	A	285	TYR	0	0.000	0.011	53.645	0.037	0.037	0.000	0.000	0.000	0.000
275	A	286	LEU	0	-0.080	-0.030	56.177	-0.016	-0.016	0.000	0.000	0.000	0.000
276	A	287	GLU	-1	-0.882	-0.940	56.973	5.308	5.308	0.000	0.000	0.000	0.000
277	A	288	THR	0	-0.083	-0.042	52.527	0.081	0.081	0.000	0.000	0.000	0.000
278	A	289	HIS	0	0.027	0.019	54.704	-0.054	-0.054	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:ASP)