FMO DATABASE

FMODB ID: JL619

Calculation Name: 4R9P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4R9P

Chain ID: A

ChEMBL ID:

UniProt ID: A1Z8R1

Base Structure: X-ray

Registration Date: 2023-06-21

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	210
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2655686.085082
FMO2-HF: Nuclear repulsion	2569884.456035
FMO2-HF: Total energy	-85801.629047
FMO2-MP2: Total energy	-86049.316737

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:27:GLU)

Summations of interaction energy for fragment #1(A:27: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.
-162.941	-161.043	21.657	-11.739	-11.816	0.123

Interaction energy analysis for fragmet #1(A:27:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.884 / q_NPA : -0.940

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	29	ASP	-1	-0.853	-0.920	2.538	26.516	29.564	1.105	-1.861	-2.292	0.011
4	A	30	ILE	0	-0.021	0.003	2.394	-2.771	-1.475	1.895	-1.119	-2.072	0.003
5	A	31	TRP	0	-0.024	-0.026	4.811	-4.193	-4.180	-0.001	-0.019	0.006	0.000
6	A	32	PHE	0	0.048	0.009	5.303	-0.786	-0.786	0.000	0.000	0.000	0.000
7	A	33	GLN	0	0.016	0.000	10.095	-2.279	-2.279	0.000	0.000	0.000	0.000
8	A	34	LYS	1	0.874	0.929	12.394	-14.193	-14.193	0.000	0.000	0.000	0.000
9	A	35	ASP	-1	-0.816	-0.900	14.758	16.035	16.035	0.000	0.000	0.000	0.000
10	A	36	LYS	1	0.833	0.903	8.535	-26.286	-26.286	0.000	0.000	0.000	0.000
11	A	37	LEU	0	0.019	0.039	10.620	-0.455	-0.455	0.000	0.000	0.000	0.000
12	A	38	TYR	0	0.013	-0.007	12.200	-0.053	-0.053	0.000	0.000	0.000	0.000
13	A	39	LYS	1	0.952	0.973	14.643	-17.788	-17.788	0.000	0.000	0.000	0.000
14	A	40	GLU	-1	-0.791	-0.867	9.215	25.017	25.017	0.000	0.000	0.000	0.000
15	A	41	HIS	0	0.023	0.005	10.300	0.412	0.412	0.000	0.000	0.000	0.000
16	A	42	ILE	0	-0.007	0.001	14.704	-0.708	-0.708	0.000	0.000	0.000	0.000
17	A	43	GLN	0	0.027	0.001	15.628	-0.122	-0.122	0.000	0.000	0.000	0.000
18	A	44	GLU	-1	-0.814	-0.876	11.724	21.417	21.417	0.000	0.000	0.000	0.000
19	A	45	VAL	0	0.016	0.005	15.722	-0.196	-0.196	0.000	0.000	0.000	0.000
20	A	46	LEU	0	-0.022	-0.019	19.055	-0.615	-0.615	0.000	0.000	0.000	0.000
21	A	47	ASP	-1	-0.881	-0.917	17.498	15.364	15.364	0.000	0.000	0.000	0.000
22	A	48	LYS	1	0.820	0.890	15.061	-17.473	-17.473	0.000	0.000	0.000	0.000
23	A	49	TRP	0	0.046	0.018	21.008	-0.189	-0.189	0.000	0.000	0.000	0.000
24	A	50	THR	0	-0.019	-0.025	24.028	-0.052	-0.052	0.000	0.000	0.000	0.000
25	A	51	GLN	0	-0.022	-0.002	21.693	-0.043	-0.043	0.000	0.000	0.000	0.000
26	A	52	ILE	0	-0.097	-0.036	20.815	0.331	0.331	0.000	0.000	0.000	0.000
27	A	53	ASP	-1	-0.783	-0.882	24.293	10.287	10.287	0.000	0.000	0.000	0.000
28	A	54	ASP	-1	-0.872	-0.937	27.119	9.787	9.787	0.000	0.000	0.000	0.000
29	A	55	GLU	-1	-0.840	-0.885	29.295	9.810	9.810	0.000	0.000	0.000	0.000
30	A	56	ILE	0	-0.097	-0.053	23.098	0.231	0.231	0.000	0.000	0.000	0.000
31	A	57	TRP	0	-0.001	-0.022	26.352	0.257	0.257	0.000	0.000	0.000	0.000
32	A	58	ALA	0	-0.038	-0.032	23.477	0.045	0.045	0.000	0.000	0.000	0.000
33	A	59	LYS	1	0.878	0.950	15.074	-17.736	-17.736	0.000	0.000	0.000	0.000
34	A	60	VAL	0	-0.032	-0.024	18.554	-0.169	-0.169	0.000	0.000	0.000	0.000
35	A	61	ILE	0	-0.031	-0.010	12.252	0.438	0.438	0.000	0.000	0.000	0.000
36	A	62	VAL	0	0.002	0.010	14.003	-0.887	-0.887	0.000	0.000	0.000	0.000
37	A	63	PHE	0	0.021	-0.005	10.088	2.002	2.002	0.000	0.000	0.000	0.000
38	A	64	GLU	-1	-0.724	-0.830	11.177	21.715	21.715	0.000	0.000	0.000	0.000
39	A	65	ARG	1	0.779	0.873	10.725	-17.331	-17.331	0.000	0.000	0.000	0.000
40	A	66	ASN	0	0.006	0.002	8.121	-0.629	-0.629	0.000	0.000	0.000	0.000
41	A	67	ARG	1	0.894	0.929	1.783	-120.509	-122.968	18.658	-8.740	-7.458	0.109
42	A	68	ARG	1	0.742	0.853	6.784	-37.738	-37.738	0.000	0.000	0.000	0.000
43	A	69	VAL	0	-0.018	-0.008	7.773	2.909	2.909	0.000	0.000	0.000	0.000
44	A	70	ALA	0	0.016	0.017	10.459	-1.190	-1.190	0.000	0.000	0.000	0.000
45	A	71	LYS	1	0.810	0.888	10.565	-23.533	-23.533	0.000	0.000	0.000	0.000
46	A	72	ALA	0	0.014	0.019	14.866	-0.386	-0.386	0.000	0.000	0.000	0.000
47	A	73	TYR	0	0.014	-0.011	17.613	0.357	0.357	0.000	0.000	0.000	0.000
48	A	74	ALA	0	-0.012	0.008	21.662	-0.279	-0.279	0.000	0.000	0.000	0.000
49	A	75	ARG	1	0.774	0.848	24.932	-11.002	-11.002	0.000	0.000	0.000	0.000
50	A	76	ALA	0	0.087	0.046	28.112	-0.392	-0.392	0.000	0.000	0.000	0.000
51	A	77	PRO	0	0.009	0.007	29.548	0.269	0.269	0.000	0.000	0.000	0.000
52	A	78	VAL	0	-0.046	-0.024	31.002	0.009	0.009	0.000	0.000	0.000	0.000
53	A	79	LEU	0	0.011	0.017	23.196	0.101	0.101	0.000	0.000	0.000	0.000
54	A	80	THR	0	-0.055	-0.023	27.497	-0.294	-0.294	0.000	0.000	0.000	0.000
55	A	81	ILE	0	0.016	0.012	21.616	0.392	0.392	0.000	0.000	0.000	0.000
56	A	82	ASN	0	-0.009	-0.017	24.024	0.039	0.039	0.000	0.000	0.000	0.000
57	A	83	GLY	0	0.047	0.016	23.146	0.631	0.631	0.000	0.000	0.000	0.000
58	A	84	SER	0	-0.046	-0.030	24.420	0.133	0.133	0.000	0.000	0.000	0.000
59	A	85	ASP	-1	-0.871	-0.964	22.168	13.561	13.561	0.000	0.000	0.000	0.000
60	A	86	ASP	-1	-0.789	-0.869	22.396	12.481	12.481	0.000	0.000	0.000	0.000
61	A	87	GLY	0	0.042	0.036	19.787	0.149	0.149	0.000	0.000	0.000	0.000
62	A	88	PHE	0	-0.069	-0.058	20.399	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	89	ASP	-1	-0.758	-0.853	22.137	11.613	11.613	0.000	0.000	0.000	0.000
64	A	90	GLY	0	0.022	0.023	24.698	-0.412	-0.412	0.000	0.000	0.000	0.000
65	A	91	MET	0	-0.041	-0.037	26.222	-0.272	-0.272	0.000	0.000	0.000	0.000
66	A	92	ARG	1	0.750	0.853	24.824	-12.236	-12.236	0.000	0.000	0.000	0.000
67	A	93	ILE	0	0.007	0.018	19.669	0.227	0.227	0.000	0.000	0.000	0.000
68	A	94	GLY	0	0.015	0.011	21.988	-0.423	-0.423	0.000	0.000	0.000	0.000
69	A	95	LEU	0	-0.016	-0.021	18.254	0.699	0.699	0.000	0.000	0.000	0.000
70	A	96	CYS	0	-0.058	-0.043	18.141	1.352	1.352	0.000	0.000	0.000	0.000
71	A	97	GLY	0	0.016	0.034	19.203	0.388	0.388	0.000	0.000	0.000	0.000
72	A	98	PHE	0	-0.062	-0.031	14.109	0.109	0.109	0.000	0.000	0.000	0.000
73	A	99	ASP	-1	-0.871	-0.922	12.769	21.721	21.721	0.000	0.000	0.000	0.000
74	A	100	ASN	0	-0.018	-0.047	9.205	4.921	4.921	0.000	0.000	0.000	0.000
75	A	101	PRO	0	-0.017	0.003	7.262	-2.116	-2.116	0.000	0.000	0.000	0.000
76	A	102	MET	0	-0.026	-0.013	5.533	0.594	0.594	0.000	0.000	0.000	0.000
77	A	103	ARG	1	0.803	0.883	9.007	-23.352	-23.352	0.000	0.000	0.000	0.000
78	A	104	ASP	-1	-0.743	-0.820	12.421	19.908	19.908	0.000	0.000	0.000	0.000
79	A	105	GLN	0	0.013	-0.022	14.666	-0.304	-0.304	0.000	0.000	0.000	0.000
80	A	106	LYS	1	0.854	0.899	18.238	-14.801	-14.801	0.000	0.000	0.000	0.000
81	A	107	THR	0	-0.003	-0.027	14.667	-1.018	-1.018	0.000	0.000	0.000	0.000
82	A	108	ASP	-1	-0.822	-0.891	17.611	16.573	16.573	0.000	0.000	0.000	0.000
83	A	109	GLU	-1	-0.828	-0.885	19.001	13.315	13.315	0.000	0.000	0.000	0.000
84	A	110	MET	0	-0.050	-0.029	20.562	-0.905	-0.905	0.000	0.000	0.000	0.000
85	A	111	LYS	1	0.862	0.914	15.924	-20.287	-20.287	0.000	0.000	0.000	0.000
86	A	112	ARG	1	0.858	0.917	21.192	-15.513	-15.513	0.000	0.000	0.000	0.000
87	A	113	VAL	0	-0.035	-0.006	24.442	-0.696	-0.696	0.000	0.000	0.000	0.000
88	A	114	ILE	0	0.010	0.033	20.967	-0.472	-0.472	0.000	0.000	0.000	0.000
89	A	115	GLY	0	0.004	0.004	25.640	-0.468	-0.468	0.000	0.000	0.000	0.000
90	A	116	GLN	0	-0.008	-0.028	27.687	0.171	0.171	0.000	0.000	0.000	0.000
91	A	117	GLY	0	-0.003	0.010	26.552	0.041	0.041	0.000	0.000	0.000	0.000
92	A	118	VAL	0	0.002	-0.012	25.673	-0.445	-0.445	0.000	0.000	0.000	0.000
93	A	119	LYS	1	0.905	0.954	28.040	-9.933	-9.933	0.000	0.000	0.000	0.000
94	A	120	ILE	0	0.002	0.001	25.146	-0.146	-0.146	0.000	0.000	0.000	0.000
95	A	121	LYS	1	0.897	0.951	29.371	-8.690	-8.690	0.000	0.000	0.000	0.000
96	A	122	MET	0	-0.011	0.039	28.931	-0.047	-0.047	0.000	0.000	0.000	0.000
97	A	123	ASP	-1	-0.829	-0.924	31.615	8.431	8.431	0.000	0.000	0.000	0.000
98	A	124	ASP	-1	-0.810	-0.921	35.008	8.353	8.353	0.000	0.000	0.000	0.000
99	A	125	ALA	0	-0.034	-0.008	37.176	-0.154	-0.154	0.000	0.000	0.000	0.000
100	A	126	GLY	0	0.035	0.011	33.181	0.035	0.035	0.000	0.000	0.000	0.000
101	A	127	ASN	0	-0.084	-0.064	31.901	0.337	0.337	0.000	0.000	0.000	0.000
102	A	128	ILE	0	0.006	0.011	26.636	0.062	0.062	0.000	0.000	0.000	0.000
103	A	129	LEU	0	-0.017	-0.017	30.658	-0.054	-0.054	0.000	0.000	0.000	0.000
104	A	130	ILE	0	0.005	-0.003	26.786	0.358	0.358	0.000	0.000	0.000	0.000
105	A	131	ARG	1	0.858	0.923	30.809	-8.958	-8.958	0.000	0.000	0.000	0.000
106	A	132	ARG	1	0.802	0.901	30.536	-9.817	-9.817	0.000	0.000	0.000	0.000
107	A	133	TYR	0	0.035	0.008	30.938	-0.297	-0.297	0.000	0.000	0.000	0.000
108	A	134	ALA	0	-0.022	0.015	28.713	-0.166	-0.166	0.000	0.000	0.000	0.000
109	A	135	LYS	1	1.005	1.003	30.831	-9.471	-9.471	0.000	0.000	0.000	0.000
110	A	136	SER	0	-0.012	-0.015	27.977	-0.251	-0.251	0.000	0.000	0.000	0.000
111	A	137	ASN	0	0.010	-0.005	28.456	-0.405	-0.405	0.000	0.000	0.000	0.000
112	A	138	VAL	0	0.031	0.012	24.839	0.440	0.440	0.000	0.000	0.000	0.000
113	A	139	TYR	0	-0.031	-0.005	24.537	-0.570	-0.570	0.000	0.000	0.000	0.000
114	A	140	VAL	0	0.029	0.030	24.107	0.584	0.584	0.000	0.000	0.000	0.000
115	A	141	LYS	1	0.884	0.946	21.544	-13.152	-13.152	0.000	0.000	0.000	0.000
116	A	142	SER	0	0.020	0.006	23.208	0.071	0.071	0.000	0.000	0.000	0.000
117	A	143	THR	0	0.012	-0.015	20.039	0.429	0.429	0.000	0.000	0.000	0.000
118	A	144	ALA	0	-0.031	0.004	21.303	0.227	0.227	0.000	0.000	0.000	0.000
119	A	145	SER	0	-0.018	-0.011	20.399	0.820	0.820	0.000	0.000	0.000	0.000
120	A	146	SER	0	-0.038	-0.045	21.422	-0.053	-0.053	0.000	0.000	0.000	0.000
121	A	147	PRO	0	0.021	-0.018	24.513	-0.127	-0.127	0.000	0.000	0.000	0.000
122	A	148	ASN	0	-0.009	0.004	26.899	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	149	GLU	-1	-0.736	-0.815	24.170	12.145	12.145	0.000	0.000	0.000	0.000
124	A	150	GLU	-1	-0.798	-0.865	28.388	8.848	8.848	0.000	0.000	0.000	0.000
125	A	151	THR	0	0.039	0.004	27.434	0.311	0.311	0.000	0.000	0.000	0.000
126	A	152	SER	0	0.029	-0.008	27.525	-0.409	-0.409	0.000	0.000	0.000	0.000
127	A	153	ILE	0	0.030	0.036	25.942	-0.236	-0.236	0.000	0.000	0.000	0.000
128	A	154	GLY	0	0.050	0.034	30.060	-0.340	-0.340	0.000	0.000	0.000	0.000
129	A	155	ALA	0	-0.018	-0.031	33.506	0.090	0.090	0.000	0.000	0.000	0.000
130	A	156	GLU	-1	-0.865	-0.937	35.549	8.522	8.522	0.000	0.000	0.000	0.000
131	A	157	ILE	0	0.047	0.025	29.494	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	158	LEU	0	-0.033	-0.015	30.731	0.081	0.081	0.000	0.000	0.000	0.000
133	A	159	LYS	1	0.908	0.959	33.335	-8.091	-8.091	0.000	0.000	0.000	0.000
134	A	160	LEU	0	-0.003	0.027	32.897	-0.197	-0.197	0.000	0.000	0.000	0.000
135	A	161	PRO	0	0.042	0.007	32.971	0.287	0.287	0.000	0.000	0.000	0.000
136	A	162	ASN	0	-0.018	-0.016	26.831	0.356	0.356	0.000	0.000	0.000	0.000
137	A	163	GLN	0	-0.035	-0.020	26.839	0.223	0.223	0.000	0.000	0.000	0.000
138	A	164	ALA	0	-0.012	-0.001	28.882	0.349	0.349	0.000	0.000	0.000	0.000
139	A	165	LEU	0	0.021	0.008	28.290	-0.399	-0.399	0.000	0.000	0.000	0.000
140	A	166	GLU	-1	-0.797	-0.886	31.510	8.340	8.340	0.000	0.000	0.000	0.000
141	A	167	SER	0	0.001	-0.011	34.376	0.219	0.219	0.000	0.000	0.000	0.000
142	A	168	GLU	-1	-0.850	-0.917	35.182	8.609	8.609	0.000	0.000	0.000	0.000
143	A	169	LYS	1	0.811	0.899	36.617	-8.241	-8.241	0.000	0.000	0.000	0.000
144	A	170	ILE	0	-0.027	-0.014	35.167	0.288	0.288	0.000	0.000	0.000	0.000
145	A	171	VAL	0	0.005	0.011	32.465	-0.186	-0.186	0.000	0.000	0.000	0.000
146	A	172	LYS	1	0.853	0.933	33.056	-8.382	-8.382	0.000	0.000	0.000	0.000
147	A	173	LEU	0	0.002	-0.003	25.133	0.029	0.029	0.000	0.000	0.000	0.000
148	A	174	PHE	0	-0.005	0.000	27.562	0.178	0.178	0.000	0.000	0.000	0.000
149	A	175	ASP	-1	-0.855	-0.931	29.947	8.354	8.354	0.000	0.000	0.000	0.000
150	A	176	MET	0	0.053	0.027	31.158	0.108	0.108	0.000	0.000	0.000	0.000
151	A	177	LYS	1	0.970	0.992	34.081	-7.864	-7.864	0.000	0.000	0.000	0.000
152	A	178	LYS	1	0.799	0.903	32.903	-9.520	-9.520	0.000	0.000	0.000	0.000
153	A	179	PHE	0	0.030	0.018	28.120	-0.090	-0.090	0.000	0.000	0.000	0.000
154	A	180	GLN	0	0.040	0.013	32.915	0.052	0.052	0.000	0.000	0.000	0.000
155	A	181	SER	0	-0.057	-0.038	35.843	-0.223	-0.223	0.000	0.000	0.000	0.000
156	A	182	ASN	0	-0.050	-0.036	31.614	-0.418	-0.418	0.000	0.000	0.000	0.000
157	A	183	VAL	0	0.030	0.016	31.575	-0.030	-0.030	0.000	0.000	0.000	0.000
158	A	184	ASN	0	-0.045	-0.027	33.951	-0.255	-0.255	0.000	0.000	0.000	0.000
159	A	185	ARG	1	0.866	0.932	35.850	-8.582	-8.582	0.000	0.000	0.000	0.000
160	A	186	GLU	-1	-0.754	-0.866	31.212	9.392	9.392	0.000	0.000	0.000	0.000
161	A	187	LEU	0	-0.046	-0.017	34.609	-0.060	-0.060	0.000	0.000	0.000	0.000
162	A	188	ARG	1	0.834	0.898	36.319	-7.775	-7.775	0.000	0.000	0.000	0.000
163	A	189	ARG	1	0.777	0.869	33.086	-9.069	-9.069	0.000	0.000	0.000	0.000
164	A	190	ALA	0	0.018	0.002	37.428	-0.013	-0.013	0.000	0.000	0.000	0.000
165	A	191	TYR	0	-0.024	-0.015	33.139	-0.053	-0.053	0.000	0.000	0.000	0.000
166	A	192	PRO	0	-0.018	0.013	32.552	0.279	0.279	0.000	0.000	0.000	0.000
167	A	193	ASP	-1	-0.787	-0.862	26.541	11.440	11.440	0.000	0.000	0.000	0.000
168	A	194	ARG	1	0.883	0.914	25.189	-10.999	-10.999	0.000	0.000	0.000	0.000
169	A	195	ARG	1	0.907	0.925	22.218	-11.679	-11.679	0.000	0.000	0.000	0.000
170	A	196	ARG	1	0.853	0.930	23.829	-10.528	-10.528	0.000	0.000	0.000	0.000
171	A	197	LEU	0	-0.010	0.007	26.011	-0.247	-0.247	0.000	0.000	0.000	0.000
172	A	198	GLU	-1	-0.782	-0.901	22.573	12.415	12.415	0.000	0.000	0.000	0.000
173	A	199	THR	0	-0.010	-0.020	20.782	0.200	0.200	0.000	0.000	0.000	0.000
174	A	200	GLN	0	-0.018	0.005	22.785	-0.087	-0.087	0.000	0.000	0.000	0.000
175	A	201	CYS	0	-0.036	0.011	23.748	-0.466	-0.466	0.000	0.000	0.000	0.000
176	A	202	LEU	0	-0.029	0.009	18.485	0.244	0.244	0.000	0.000	0.000	0.000
177	A	203	SER	0	-0.028	-0.028	21.545	-0.840	-0.840	0.000	0.000	0.000	0.000
178	A	204	ALA	0	0.025	0.030	19.260	0.515	0.515	0.000	0.000	0.000	0.000
179	A	205	VAL	0	-0.025	-0.017	20.252	-0.815	-0.815	0.000	0.000	0.000	0.000
180	A	206	ALA	0	0.047	0.025	20.157	0.839	0.839	0.000	0.000	0.000	0.000
181	A	207	PHE	0	0.010	-0.013	20.638	-1.064	-1.064	0.000	0.000	0.000	0.000
182	A	208	VAL	0	-0.006	0.013	22.314	0.407	0.407	0.000	0.000	0.000	0.000
183	A	209	LYS	1	0.783	0.857	22.405	-14.602	-14.602	0.000	0.000	0.000	0.000
184	A	210	SER	0	-0.029	-0.008	21.994	0.501	0.501	0.000	0.000	0.000	0.000
185	A	211	GLU	-1	-0.814	-0.892	19.030	14.779	14.779	0.000	0.000	0.000	0.000
186	A	212	ASN	0	-0.021	-0.016	21.663	-0.801	-0.801	0.000	0.000	0.000	0.000
187	A	213	ASP	-1	-0.844	-0.914	16.404	18.066	18.066	0.000	0.000	0.000	0.000
188	A	214	ILE	0	-0.004	-0.020	15.506	0.001	0.001	0.000	0.000	0.000	0.000
189	A	215	LEU	0	-0.037	-0.018	11.241	0.842	0.842	0.000	0.000	0.000	0.000
190	A	216	GLU	-1	-0.832	-0.917	13.462	17.979	17.979	0.000	0.000	0.000	0.000
191	A	217	CYS	0	-0.101	-0.031	16.131	-0.686	-0.686	0.000	0.000	0.000	0.000
192	A	218	PRO	0	0.023	0.015	15.660	1.184	1.184	0.000	0.000	0.000	0.000
193	A	219	ILE	0	0.020	0.006	15.545	1.206	1.206	0.000	0.000	0.000	0.000
194	A	220	TRP	0	-0.068	-0.044	12.909	-2.247	-2.247	0.000	0.000	0.000	0.000
195	A	221	VAL	0	0.016	0.012	16.187	0.868	0.868	0.000	0.000	0.000	0.000
196	A	222	LEU	0	-0.012	0.000	15.440	-0.713	-0.713	0.000	0.000	0.000	0.000
197	A	223	ILE	0	0.005	0.001	17.723	0.199	0.199	0.000	0.000	0.000	0.000
198	A	224	VAL	0	-0.008	-0.013	18.163	-0.059	-0.059	0.000	0.000	0.000	0.000
199	A	225	ASN	0	0.057	0.026	21.356	-0.257	-0.257	0.000	0.000	0.000	0.000
200	A	226	VAL	0	0.057	0.032	23.291	-0.028	-0.028	0.000	0.000	0.000	0.000
201	A	227	VAL	0	0.077	0.030	25.507	-0.229	-0.229	0.000	0.000	0.000	0.000
202	A	228	ALA	0	-0.029	-0.015	27.185	-0.256	-0.256	0.000	0.000	0.000	0.000
203	A	229	MET	0	0.004	-0.011	21.181	-0.017	-0.017	0.000	0.000	0.000	0.000
204	A	230	ASP	-1	-0.844	-0.929	26.626	9.869	9.869	0.000	0.000	0.000	0.000
205	A	231	MET	0	-0.037	-0.009	29.348	-0.337	-0.337	0.000	0.000	0.000	0.000
206	A	232	LEU	0	-0.045	-0.022	26.593	-0.260	-0.260	0.000	0.000	0.000	0.000
207	A	233	LYS	1	0.821	0.932	26.204	-10.916	-10.916	0.000	0.000	0.000	0.000
208	A	234	SER	0	-0.002	0.013	29.867	-0.291	-0.291	0.000	0.000	0.000	0.000
209	A	235	LYS	1	0.843	0.916	32.672	-8.756	-8.756	0.000	0.000	0.000	0.000
210	A	236	LEU	0	-0.012	0.011	31.621	-0.090	-0.090	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:27:GLU)