FMO DATABASE

FMODB ID: ZVL6N

Calculation Name: 3U0J-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3U0J

Chain ID: B

ChEMBL ID:

UniProt ID: Q88A91

Base Structure: X-ray

Registration Date: 2023-09-22

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	236
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3050277.449179
FMO2-HF: Nuclear repulsion	2954602.908985
FMO2-HF: Total energy	-95674.540194
FMO2-MP2: Total energy	-95951.147774

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(B:29:GLU)

Summations of interaction energy for fragment #1(B:29: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.
129.488	132.234	1.633	-1.067	-3.313	0.005

Interaction energy analysis for fragmet #1(B:29:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.980 / q_NPA : -0.994

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	B	31	HIS	0	0.012	0.007	3.844	0.924	2.523	-0.018	-0.683	-0.898	0.003
4	B	32	TYR	0	-0.053	-0.055	5.757	-4.615	-4.615	0.000	0.000	0.000	0.000
5	B	33	SER	0	-0.006	-0.005	8.974	0.522	0.522	0.000	0.000	0.000	0.000
6	B	34	THR	0	-0.025	-0.039	10.646	-1.791	-1.791	0.000	0.000	0.000	0.000
7	B	35	GLY	0	-0.009	-0.024	13.017	-1.188	-1.188	0.000	0.000	0.000	0.000
8	B	36	GLN	0	-0.045	-0.029	14.609	-1.350	-1.350	0.000	0.000	0.000	0.000
9	B	37	ASP	-1	-0.754	-0.854	11.933	26.187	26.187	0.000	0.000	0.000	0.000
10	B	38	ARG	1	0.878	0.950	14.391	-20.872	-20.872	0.000	0.000	0.000	0.000
11	B	39	HIS	0	-0.001	0.004	18.232	-1.218	-1.218	0.000	0.000	0.000	0.000
12	B	40	ASP	-1	-0.863	-0.916	16.206	17.720	17.720	0.000	0.000	0.000	0.000
13	B	41	PHE	0	0.000	-0.011	17.570	-0.705	-0.705	0.000	0.000	0.000	0.000
14	B	42	TYR	0	-0.049	-0.043	19.448	-0.713	-0.713	0.000	0.000	0.000	0.000
15	B	43	ARG	1	0.924	0.948	22.715	-12.542	-12.542	0.000	0.000	0.000	0.000
16	B	44	PHE	0	-0.032	-0.011	20.876	-0.458	-0.458	0.000	0.000	0.000	0.000
17	B	45	ALA	0	0.049	0.015	22.765	-0.557	-0.557	0.000	0.000	0.000	0.000
18	B	46	ALA	0	-0.048	-0.028	24.367	-0.500	-0.500	0.000	0.000	0.000	0.000
19	B	47	ARG	1	0.841	0.925	22.869	-13.373	-13.373	0.000	0.000	0.000	0.000
20	B	48	LEU	0	-0.039	0.003	23.967	-0.116	-0.116	0.000	0.000	0.000	0.000
21	B	49	HIS	0	-0.012	0.003	28.091	-0.513	-0.513	0.000	0.000	0.000	0.000
22	B	50	VAL	0	0.014	-0.007	30.584	0.265	0.265	0.000	0.000	0.000	0.000
23	B	51	ASP	-1	-0.884	-0.959	32.725	8.201	8.201	0.000	0.000	0.000	0.000
24	B	52	ALA	0	0.005	0.005	35.325	-0.057	-0.057	0.000	0.000	0.000	0.000
25	B	53	GLN	0	-0.108	-0.055	38.668	-0.330	-0.330	0.000	0.000	0.000	0.000
26	B	54	CYS	0	-0.088	-0.032	35.757	-0.041	-0.041	0.000	0.000	0.000	0.000
27	B	55	PHE	0	-0.040	-0.020	36.865	-0.069	-0.069	0.000	0.000	0.000	0.000
28	B	56	GLY	0	0.061	0.025	33.810	0.188	0.188	0.000	0.000	0.000	0.000
29	B	57	LEU	0	-0.046	-0.014	30.889	-0.129	-0.129	0.000	0.000	0.000	0.000
30	B	58	SER	0	-0.004	-0.022	30.668	0.373	0.373	0.000	0.000	0.000	0.000
31	B	59	ILE	0	0.043	0.005	23.733	0.199	0.199	0.000	0.000	0.000	0.000
32	B	60	ASP	-1	-0.833	-0.907	27.623	11.082	11.082	0.000	0.000	0.000	0.000
33	B	61	ASP	-1	-0.798	-0.863	29.952	9.460	9.460	0.000	0.000	0.000	0.000
34	B	62	LEU	0	-0.064	-0.022	25.671	0.038	0.038	0.000	0.000	0.000	0.000
35	B	63	MET	0	-0.059	-0.032	23.163	0.400	0.400	0.000	0.000	0.000	0.000
36	B	64	ASP	-1	-0.910	-0.925	27.412	9.812	9.812	0.000	0.000	0.000	0.000
37	B	65	LYS	1	0.948	0.987	28.306	-10.862	-10.862	0.000	0.000	0.000	0.000
38	B	66	PHE	0	-0.018	-0.003	24.575	0.000	0.000	0.000	0.000	0.000	0.000
39	B	67	SER	0	-0.074	-0.051	25.306	0.505	0.505	0.000	0.000	0.000	0.000
40	B	68	ASP	-1	-0.777	-0.869	27.374	9.558	9.558	0.000	0.000	0.000	0.000
41	B	69	LYS	1	0.861	0.917	29.404	-8.820	-8.820	0.000	0.000	0.000	0.000
42	B	70	HIS	0	-0.066	-0.051	30.537	-0.207	-0.207	0.000	0.000	0.000	0.000
43	B	71	PHE	0	0.057	0.046	24.046	-0.009	-0.009	0.000	0.000	0.000	0.000
44	B	72	ARG	1	0.807	0.874	22.142	-13.226	-13.226	0.000	0.000	0.000	0.000
45	B	73	ALA	0	-0.069	-0.022	27.064	0.076	0.076	0.000	0.000	0.000	0.000
46	B	74	GLU	-1	-0.930	-0.959	30.142	9.686	9.686	0.000	0.000	0.000	0.000
47	B	75	HIS	1	0.817	0.909	25.599	-10.946	-10.946	0.000	0.000	0.000	0.000
48	B	76	PRO	0	0.024	0.015	24.865	0.499	0.499	0.000	0.000	0.000	0.000
49	B	77	GLU	-1	-0.841	-0.931	21.257	12.764	12.764	0.000	0.000	0.000	0.000
50	B	78	TYR	0	0.021	-0.012	19.992	0.859	0.859	0.000	0.000	0.000	0.000
51	B	79	ARG	1	0.743	0.843	21.549	-13.806	-13.806	0.000	0.000	0.000	0.000
52	B	80	ASP	-1	-0.825	-0.882	17.931	14.987	14.987	0.000	0.000	0.000	0.000
53	B	81	VAL	0	0.002	0.021	16.882	1.233	1.233	0.000	0.000	0.000	0.000
54	B	82	TYR	0	-0.021	-0.011	15.630	-0.675	-0.675	0.000	0.000	0.000	0.000
55	B	83	PRO	0	0.037	0.010	19.489	0.042	0.042	0.000	0.000	0.000	0.000
56	B	84	GLU	-1	-0.810	-0.916	19.004	15.269	15.269	0.000	0.000	0.000	0.000
57	B	85	GLU	-1	-0.746	-0.829	14.200	21.280	21.280	0.000	0.000	0.000	0.000
58	B	86	CYS	0	0.004	0.001	18.185	0.013	0.013	0.000	0.000	0.000	0.000
59	B	87	SER	0	-0.001	-0.017	21.442	-0.625	-0.625	0.000	0.000	0.000	0.000
60	B	88	ALA	0	0.003	0.000	17.842	-0.426	-0.426	0.000	0.000	0.000	0.000
61	B	89	ILE	0	-0.001	-0.002	18.073	-0.211	-0.211	0.000	0.000	0.000	0.000
62	B	90	TYR	0	0.029	0.033	20.616	-0.485	-0.485	0.000	0.000	0.000	0.000
63	B	91	MET	0	-0.027	-0.022	22.540	-0.132	-0.132	0.000	0.000	0.000	0.000
64	B	92	HIS	0	-0.032	-0.001	19.114	-0.094	-0.094	0.000	0.000	0.000	0.000
65	B	93	THR	0	-0.054	-0.034	22.142	-0.170	-0.170	0.000	0.000	0.000	0.000
66	B	94	ALA	0	-0.019	0.001	24.907	-0.438	-0.438	0.000	0.000	0.000	0.000
67	B	95	GLN	0	-0.029	-0.001	27.330	0.191	0.191	0.000	0.000	0.000	0.000
68	B	96	ASP	-1	-0.829	-0.899	30.090	9.988	9.988	0.000	0.000	0.000	0.000
69	B	97	TYR	0	0.053	0.006	26.888	0.026	0.026	0.000	0.000	0.000	0.000
70	B	98	SER	0	-0.037	-0.034	27.550	0.107	0.107	0.000	0.000	0.000	0.000
71	B	99	SER	0	0.008	-0.021	25.282	-0.251	-0.251	0.000	0.000	0.000	0.000
72	B	100	HIS	0	-0.085	-0.048	27.293	-0.354	-0.354	0.000	0.000	0.000	0.000
73	B	101	LEU	0	0.030	0.023	30.850	-0.027	-0.027	0.000	0.000	0.000	0.000
74	B	102	VAL	0	-0.021	-0.021	34.534	-0.076	-0.076	0.000	0.000	0.000	0.000
75	B	103	ARG	1	0.875	0.933	37.180	-7.510	-7.510	0.000	0.000	0.000	0.000
76	B	104	GLY	0	-0.004	-0.006	40.033	-0.131	-0.131	0.000	0.000	0.000	0.000
77	B	105	GLU	-1	-0.812	-0.885	37.743	7.822	7.822	0.000	0.000	0.000	0.000
78	B	106	ILE	0	0.016	0.017	31.425	0.084	0.084	0.000	0.000	0.000	0.000
79	B	107	GLY	0	-0.021	-0.012	31.775	-0.193	-0.193	0.000	0.000	0.000	0.000
80	B	108	THR	0	-0.037	-0.030	27.259	-0.152	-0.152	0.000	0.000	0.000	0.000
81	B	109	PRO	0	0.044	0.042	27.902	0.301	0.301	0.000	0.000	0.000	0.000
82	B	110	LEU	0	0.052	0.027	21.771	0.231	0.231	0.000	0.000	0.000	0.000
83	B	111	TYR	0	0.056	0.014	21.855	0.357	0.357	0.000	0.000	0.000	0.000
84	B	112	ARG	1	0.866	0.940	22.047	-10.281	-10.281	0.000	0.000	0.000	0.000
85	B	113	GLU	-1	-0.873	-0.904	23.059	12.211	12.211	0.000	0.000	0.000	0.000
86	B	114	VAL	0	0.034	0.019	17.489	0.334	0.334	0.000	0.000	0.000	0.000
87	B	115	ASN	0	0.011	-0.016	18.872	1.093	1.093	0.000	0.000	0.000	0.000
88	B	116	ASN	0	-0.051	-0.032	20.103	0.171	0.171	0.000	0.000	0.000	0.000
89	B	117	TYR	0	0.007	-0.005	15.154	-0.233	-0.233	0.000	0.000	0.000	0.000
90	B	118	LEU	0	0.002	-0.005	13.740	0.215	0.215	0.000	0.000	0.000	0.000
91	B	119	ARG	1	0.810	0.902	16.657	-12.536	-12.536	0.000	0.000	0.000	0.000
92	B	120	LEU	0	-0.053	-0.021	19.333	-0.552	-0.552	0.000	0.000	0.000	0.000
93	B	121	GLN	0	0.019	0.021	14.111	-0.095	-0.095	0.000	0.000	0.000	0.000
94	B	122	HIS	0	-0.064	-0.029	17.462	-0.194	-0.194	0.000	0.000	0.000	0.000
95	B	123	GLU	-1	-0.952	-0.974	16.248	15.325	15.325	0.000	0.000	0.000	0.000
96	B	124	ASN	0	-0.052	-0.026	10.751	1.720	1.720	0.000	0.000	0.000	0.000
97	B	125	SER	0	-0.095	-0.098	8.310	-1.547	-1.547	0.000	0.000	0.000	0.000
98	B	126	GLY	0	0.019	-0.012	10.926	-0.775	-0.775	0.000	0.000	0.000	0.000
99	B	127	ARG	1	0.850	0.913	6.252	-22.927	-22.927	0.000	0.000	0.000	0.000
100	B	128	GLU	-1	-0.788	-0.908	4.491	34.017	34.336	-0.001	-0.035	-0.283	0.000
101	B	129	ALA	0	-0.004	0.006	2.358	3.036	4.305	1.580	-1.166	-1.683	0.002
102	B	130	GLU	-1	-0.799	-0.851	3.236	30.230	29.789	0.072	0.817	-0.449	0.000
103	B	131	ILE	0	-0.014	0.004	6.007	-3.979	-3.979	0.000	0.000	0.000	0.000
104	B	132	ASP	-1	-0.849	-0.923	8.178	29.677	29.677	0.000	0.000	0.000	0.000
105	B	133	ASN	0	-0.079	-0.031	8.651	-2.797	-2.797	0.000	0.000	0.000	0.000
106	B	134	HIS	0	0.064	0.061	10.835	-2.773	-2.773	0.000	0.000	0.000	0.000
107	B	135	ASP	-1	-0.776	-0.896	13.938	14.596	14.596	0.000	0.000	0.000	0.000
108	B	136	GLU	-1	-0.803	-0.900	17.188	15.301	15.301	0.000	0.000	0.000	0.000
109	B	137	LYS	1	0.722	0.866	18.657	-14.301	-14.301	0.000	0.000	0.000	0.000
110	B	138	LEU	0	0.002	-0.003	18.155	-0.293	-0.293	0.000	0.000	0.000	0.000
111	B	139	SER	0	-0.004	-0.019	13.631	0.464	0.464	0.000	0.000	0.000	0.000
112	B	140	PRO	0	-0.002	0.002	13.912	1.241	1.241	0.000	0.000	0.000	0.000
113	B	141	HIS	0	0.005	-0.007	15.426	0.698	0.698	0.000	0.000	0.000	0.000
114	B	142	ILE	0	-0.003	0.005	11.590	0.365	0.365	0.000	0.000	0.000	0.000
115	B	143	LYS	1	0.826	0.909	9.780	-26.078	-26.078	0.000	0.000	0.000	0.000
116	B	144	MET	0	-0.014	0.004	11.625	1.013	1.013	0.000	0.000	0.000	0.000
117	B	145	LEU	0	0.013	0.002	14.448	-0.079	-0.079	0.000	0.000	0.000	0.000
118	B	146	SER	0	-0.009	-0.029	9.173	-0.129	-0.129	0.000	0.000	0.000	0.000
119	B	147	SER	0	-0.016	-0.006	10.529	1.331	1.331	0.000	0.000	0.000	0.000
120	B	148	ALA	0	-0.018	-0.003	11.510	-0.187	-0.187	0.000	0.000	0.000	0.000
121	B	149	LEU	0	-0.007	-0.004	12.604	-0.680	-0.680	0.000	0.000	0.000	0.000
122	B	150	ASN	0	-0.023	-0.034	7.681	-2.021	-2.021	0.000	0.000	0.000	0.000
123	B	151	ARG	1	0.825	0.897	10.885	-23.845	-23.845	0.000	0.000	0.000	0.000
124	B	152	LEU	0	-0.002	0.011	13.191	-0.936	-0.936	0.000	0.000	0.000	0.000
125	B	153	MET	0	-0.056	-0.024	10.996	-1.366	-1.366	0.000	0.000	0.000	0.000
126	B	154	ASP	-1	-0.797	-0.875	10.473	26.159	26.159	0.000	0.000	0.000	0.000
127	B	155	VAL	0	-0.073	-0.026	13.738	-0.665	-0.665	0.000	0.000	0.000	0.000
128	B	156	ALA	0	-0.033	-0.019	17.478	-0.951	-0.951	0.000	0.000	0.000	0.000
129	B	157	ALA	0	-0.027	0.001	15.482	-0.287	-0.287	0.000	0.000	0.000	0.000
130	B	158	PHE	0	0.002	0.003	17.566	-0.740	-0.740	0.000	0.000	0.000	0.000
131	B	159	ARG	1	0.906	0.948	18.638	-12.845	-12.845	0.000	0.000	0.000	0.000
132	B	160	GLY	0	0.015	0.009	20.796	-0.534	-0.534	0.000	0.000	0.000	0.000
133	B	161	THR	0	-0.048	-0.036	23.141	0.416	0.416	0.000	0.000	0.000	0.000
134	B	162	VAL	0	0.012	0.030	22.456	-0.129	-0.129	0.000	0.000	0.000	0.000
135	B	163	TYR	0	-0.032	-0.024	25.614	-0.269	-0.269	0.000	0.000	0.000	0.000
136	B	164	ARG	1	0.895	0.954	22.719	-11.899	-11.899	0.000	0.000	0.000	0.000
137	B	165	GLY	0	0.012	0.009	27.306	-0.250	-0.250	0.000	0.000	0.000	0.000
138	B	166	ILE	0	-0.024	-0.004	26.847	0.242	0.242	0.000	0.000	0.000	0.000
139	B	167	ARG	1	0.955	0.963	30.820	-8.163	-8.163	0.000	0.000	0.000	0.000
140	B	168	GLY	0	-0.009	-0.007	33.016	0.207	0.207	0.000	0.000	0.000	0.000
141	B	169	ASP	-1	-0.893	-0.941	34.042	8.244	8.244	0.000	0.000	0.000	0.000
142	B	170	LEU	0	0.013	-0.009	35.021	0.149	0.149	0.000	0.000	0.000	0.000
143	B	171	ASP	-1	-0.780	-0.850	32.576	9.243	9.243	0.000	0.000	0.000	0.000
144	B	172	THR	0	0.023	0.008	29.372	0.306	0.306	0.000	0.000	0.000	0.000
145	B	173	ILE	0	-0.016	-0.006	30.977	0.217	0.217	0.000	0.000	0.000	0.000
146	B	174	ALA	0	0.000	-0.001	32.750	0.101	0.101	0.000	0.000	0.000	0.000
147	B	175	ARG	1	0.805	0.876	26.875	-9.743	-9.743	0.000	0.000	0.000	0.000
148	B	176	LEU	0	-0.008	-0.001	26.601	0.315	0.315	0.000	0.000	0.000	0.000
149	B	177	TYR	0	-0.037	-0.034	29.038	0.131	0.131	0.000	0.000	0.000	0.000
150	B	178	HIS	0	0.041	0.028	28.750	-0.118	-0.118	0.000	0.000	0.000	0.000
151	B	179	LEU	0	-0.038	-0.006	23.816	0.114	0.114	0.000	0.000	0.000	0.000
152	B	180	PHE	0	-0.009	0.001	27.001	0.121	0.121	0.000	0.000	0.000	0.000
153	B	181	ASP	-1	-0.912	-0.964	28.559	8.763	8.763	0.000	0.000	0.000	0.000
154	B	182	THR	0	-0.121	-0.080	28.026	-0.026	-0.026	0.000	0.000	0.000	0.000
155	B	183	GLY	0	-0.019	0.001	25.763	0.196	0.196	0.000	0.000	0.000	0.000
156	B	184	GLY	0	-0.047	-0.014	23.260	0.511	0.511	0.000	0.000	0.000	0.000
157	B	185	ARG	1	0.859	0.906	14.581	-15.856	-15.856	0.000	0.000	0.000	0.000
158	B	186	TYR	0	-0.009	-0.014	20.456	-0.356	-0.356	0.000	0.000	0.000	0.000
159	B	187	VAL	0	-0.020	-0.029	15.536	0.608	0.608	0.000	0.000	0.000	0.000
160	B	188	GLU	-1	-0.749	-0.848	17.010	12.578	12.578	0.000	0.000	0.000	0.000
161	B	189	PRO	0	0.017	-0.022	14.630	0.826	0.826	0.000	0.000	0.000	0.000
162	B	190	ALA	0	-0.037	0.000	14.459	0.836	0.836	0.000	0.000	0.000	0.000
163	B	191	PHE	0	0.017	0.007	12.413	-0.230	-0.230	0.000	0.000	0.000	0.000
164	B	192	MET	0	-0.055	-0.008	16.703	-1.091	-1.091	0.000	0.000	0.000	0.000
165	B	193	SER	0	-0.002	-0.013	19.343	0.225	0.225	0.000	0.000	0.000	0.000
166	B	194	THR	0	-0.058	-0.051	21.611	-0.342	-0.342	0.000	0.000	0.000	0.000
167	B	195	THR	0	0.047	0.010	24.109	0.050	0.050	0.000	0.000	0.000	0.000
168	B	196	ARG	1	0.793	0.862	24.786	-11.389	-11.389	0.000	0.000	0.000	0.000
169	B	197	ILE	0	-0.033	-0.004	28.218	-0.280	-0.280	0.000	0.000	0.000	0.000
170	B	198	LYS	1	0.854	0.935	31.709	-8.775	-8.775	0.000	0.000	0.000	0.000
171	B	199	ASP	-1	-0.856	-0.931	33.157	8.258	8.258	0.000	0.000	0.000	0.000
172	B	200	SER	0	0.031	0.007	31.824	-0.205	-0.205	0.000	0.000	0.000	0.000
173	B	201	ALA	0	-0.010	0.007	30.432	0.124	0.124	0.000	0.000	0.000	0.000
174	B	202	GLN	0	-0.063	-0.024	31.960	-0.227	-0.227	0.000	0.000	0.000	0.000
175	B	203	VAL	0	-0.008	-0.015	32.297	0.007	0.007	0.000	0.000	0.000	0.000
176	B	204	PHE	0	0.025	0.001	31.522	-0.133	-0.133	0.000	0.000	0.000	0.000
177	B	205	GLU	-1	-0.796	-0.876	37.302	7.939	7.939	0.000	0.000	0.000	0.000
178	B	206	PRO	0	-0.009	0.000	40.738	0.019	0.019	0.000	0.000	0.000	0.000
179	B	207	GLY	0	-0.025	-0.007	43.185	-0.108	-0.108	0.000	0.000	0.000	0.000
180	B	208	THR	0	-0.070	-0.057	38.338	-0.015	-0.015	0.000	0.000	0.000	0.000
181	B	209	PRO	0	0.044	0.010	36.813	-0.013	-0.013	0.000	0.000	0.000	0.000
182	B	210	ASN	0	-0.034	0.004	32.732	0.021	0.021	0.000	0.000	0.000	0.000
183	B	211	ASN	0	0.010	-0.012	35.041	-0.033	-0.033	0.000	0.000	0.000	0.000
184	B	212	ILE	0	0.000	0.013	30.277	-0.097	-0.097	0.000	0.000	0.000	0.000
185	B	213	ALA	0	0.027	0.014	31.205	0.238	0.238	0.000	0.000	0.000	0.000
186	B	214	PHE	0	0.029	0.004	25.486	0.099	0.099	0.000	0.000	0.000	0.000
187	B	215	GLN	0	0.021	-0.003	27.770	-0.237	-0.237	0.000	0.000	0.000	0.000
188	B	216	ILE	0	0.001	0.006	21.242	-0.017	-0.017	0.000	0.000	0.000	0.000
189	B	217	SER	0	-0.011	-0.010	23.009	0.084	0.084	0.000	0.000	0.000	0.000
190	B	218	LEU	0	0.011	0.004	18.142	0.485	0.485	0.000	0.000	0.000	0.000
191	B	219	LYS	1	0.798	0.873	16.357	-14.563	-14.563	0.000	0.000	0.000	0.000
192	B	220	ARG	1	0.785	0.853	10.304	-23.137	-23.137	0.000	0.000	0.000	0.000
193	B	221	GLY	0	0.053	0.037	14.788	0.603	0.603	0.000	0.000	0.000	0.000
194	B	222	ALA	0	0.031	0.020	15.504	-0.204	-0.204	0.000	0.000	0.000	0.000
195	B	223	ASP	-1	-0.751	-0.843	17.365	11.855	11.855	0.000	0.000	0.000	0.000
196	B	224	ILE	0	0.031	0.005	18.838	0.325	0.325	0.000	0.000	0.000	0.000
197	B	225	SER	0	-0.048	-0.038	21.568	-0.434	-0.434	0.000	0.000	0.000	0.000
198	B	226	GLY	0	0.022	0.005	24.637	-0.401	-0.401	0.000	0.000	0.000	0.000
199	B	227	SER	0	-0.035	-0.039	22.533	-0.137	-0.137	0.000	0.000	0.000	0.000
200	B	228	SER	0	-0.004	-0.022	24.692	-0.130	-0.130	0.000	0.000	0.000	0.000
201	B	229	GLN	0	-0.032	-0.039	25.603	-0.357	-0.357	0.000	0.000	0.000	0.000
202	B	230	ALA	0	0.011	0.013	28.363	-0.427	-0.427	0.000	0.000	0.000	0.000
203	B	231	PRO	0	0.010	0.006	28.540	0.032	0.032	0.000	0.000	0.000	0.000
204	B	232	SER	0	-0.023	-0.017	29.614	0.041	0.041	0.000	0.000	0.000	0.000
205	B	233	GLU	-1	-0.947	-0.967	29.263	9.772	9.772	0.000	0.000	0.000	0.000
206	B	234	GLU	-1	-0.891	-0.926	27.869	10.266	10.266	0.000	0.000	0.000	0.000
207	B	235	GLU	-1	-0.789	-0.864	23.159	12.593	12.593	0.000	0.000	0.000	0.000
208	B	236	ILE	0	-0.045	-0.016	19.710	0.329	0.329	0.000	0.000	0.000	0.000
209	B	237	MET	0	-0.031	0.003	17.164	-0.015	-0.015	0.000	0.000	0.000	0.000
210	B	238	LEU	0	-0.037	-0.018	15.254	0.657	0.657	0.000	0.000	0.000	0.000
211	B	239	PRO	0	0.046	0.008	10.429	-0.633	-0.633	0.000	0.000	0.000	0.000
212	B	240	MET	0	0.006	0.013	9.062	-1.611	-1.611	0.000	0.000	0.000	0.000
213	B	241	MET	0	-0.063	-0.007	10.648	0.549	0.549	0.000	0.000	0.000	0.000
214	B	242	SER	0	0.000	0.032	12.414	-0.002	-0.002	0.000	0.000	0.000	0.000
215	B	243	GLU	-1	-0.820	-0.892	12.847	17.375	17.375	0.000	0.000	0.000	0.000
216	B	244	PHE	0	-0.020	-0.030	15.654	0.099	0.099	0.000	0.000	0.000	0.000
217	B	245	VAL	0	0.027	0.021	18.793	-0.180	-0.180	0.000	0.000	0.000	0.000
218	B	246	ILE	0	0.002	-0.005	21.515	-0.015	-0.015	0.000	0.000	0.000	0.000
219	B	247	GLU	-1	-0.869	-0.933	23.620	11.310	11.310	0.000	0.000	0.000	0.000
220	B	248	HIS	0	-0.033	-0.026	26.753	-0.498	-0.498	0.000	0.000	0.000	0.000
221	B	249	ALA	0	0.019	0.018	29.591	0.263	0.263	0.000	0.000	0.000	0.000
222	B	250	SER	0	-0.052	-0.018	32.036	-0.179	-0.179	0.000	0.000	0.000	0.000
223	B	251	ALA	0	0.045	0.024	35.468	0.127	0.127	0.000	0.000	0.000	0.000
224	B	252	LEU	0	-0.033	-0.022	35.404	0.059	0.059	0.000	0.000	0.000	0.000
225	B	253	SER	0	0.022	0.016	39.424	-0.187	-0.187	0.000	0.000	0.000	0.000
226	B	254	GLU	-1	-0.873	-0.935	41.407	7.403	7.403	0.000	0.000	0.000	0.000
227	B	255	GLY	0	-0.021	-0.015	41.701	-0.108	-0.108	0.000	0.000	0.000	0.000
228	B	256	LYS	1	0.775	0.894	37.496	-7.643	-7.643	0.000	0.000	0.000	0.000
229	B	257	HIS	0	0.017	0.020	34.511	-0.062	-0.062	0.000	0.000	0.000	0.000
230	B	258	LEU	0	-0.026	-0.006	30.886	0.136	0.136	0.000	0.000	0.000	0.000
231	B	259	PHE	0	0.027	0.021	27.822	-0.071	-0.071	0.000	0.000	0.000	0.000
232	B	260	VAL	0	-0.031	-0.014	27.128	0.203	0.203	0.000	0.000	0.000	0.000
233	B	261	LEU	0	0.013	-0.001	21.864	0.091	0.091	0.000	0.000	0.000	0.000
234	B	262	SER	0	-0.027	-0.001	21.319	0.139	0.139	0.000	0.000	0.000	0.000
235	B	263	GLN	0	0.083	0.042	14.069	-0.467	-0.467	0.000	0.000	0.000	0.000
236	B	264	ILE	0	-0.049	-0.013	12.817	0.193	0.193	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:29:GLU)