FMO DATABASE

FMODB ID: 43R6N

Calculation Name: 3USY-A-Xray318

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3USY

Chain ID: A

ChEMBL ID:

UniProt ID: O25119

Base Structure: X-ray

Registration Date: 2021-09-07

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	228
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2319188.107032
FMO2-HF: Nuclear repulsion	2230649.523612
FMO2-HF: Total energy	-88538.58342
FMO2-MP2: Total energy	-88796.403266

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:110:GLY )

Summations of interaction energy for fragment #1(A:110:GLY )

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.
-105.536	-108.9	14.5	-6.424	-4.71	-0.066

Interaction energy analysis for fragmet #1(A:110:GLY )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.804 / q_NPA : 0.891

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	112	LEU	0	0.092	0.069	3.837	1.238	1.972	0.000	-0.306	-0.427	0.000
4	A	113	GLY	0	-0.047	-0.012	6.546	3.608	3.608	0.000	0.000	0.000	0.000
5	A	114	SER	0	0.008	-0.042	9.508	1.832	1.832	0.000	0.000	0.000	0.000
6	A	115	MET	0	-0.052	-0.037	12.718	0.904	0.904	0.000	0.000	0.000	0.000
7	A	116	GLN	0	0.064	0.025	16.266	0.500	0.500	0.000	0.000	0.000	0.000
8	A	117	LYS	1	0.948	0.978	18.185	13.246	13.246	0.000	0.000	0.000	0.000
9	A	118	ASN	0	-0.047	-0.031	15.506	1.717	1.717	0.000	0.000	0.000	0.000
10	A	119	PHE	0	0.026	-0.002	15.192	-0.474	-0.474	0.000	0.000	0.000	0.000
11	A	120	ALA	0	0.030	0.029	19.213	0.079	0.079	0.000	0.000	0.000	0.000
12	A	121	TYR	0	-0.038	-0.052	21.203	0.063	0.063	0.000	0.000	0.000	0.000
13	A	122	LEU	0	0.020	-0.001	18.137	0.574	0.574	0.000	0.000	0.000	0.000
14	A	123	GLY	0	0.009	0.020	22.114	0.072	0.072	0.000	0.000	0.000	0.000
15	A	124	LYS	1	0.903	0.943	23.097	11.059	11.059	0.000	0.000	0.000	0.000
16	A	125	ILE	0	-0.006	0.015	23.855	0.569	0.569	0.000	0.000	0.000	0.000
17	A	126	LYS	1	0.939	0.977	25.005	9.988	9.988	0.000	0.000	0.000	0.000
18	A	127	PRO	0	0.088	0.040	22.408	0.004	0.004	0.000	0.000	0.000	0.000
19	A	128	GLN	0	0.014	0.014	23.875	-0.149	-0.149	0.000	0.000	0.000	0.000
20	A	129	GLN	0	-0.023	-0.024	26.454	-0.089	-0.089	0.000	0.000	0.000	0.000
21	A	130	LEU	0	0.022	0.018	19.839	0.077	0.077	0.000	0.000	0.000	0.000
22	A	131	ALA	0	0.007	0.000	22.195	-0.368	-0.368	0.000	0.000	0.000	0.000
23	A	132	ASP	-1	-0.958	-0.977	23.231	-11.214	-11.214	0.000	0.000	0.000	0.000
24	A	133	PHE	0	-0.016	-0.004	24.349	0.089	0.089	0.000	0.000	0.000	0.000
25	A	134	ILE	0	-0.062	-0.046	18.637	-0.146	-0.146	0.000	0.000	0.000	0.000
26	A	135	ILE	0	0.012	0.013	21.126	-0.784	-0.784	0.000	0.000	0.000	0.000
27	A	136	ASN	0	-0.012	-0.014	22.570	-0.277	-0.277	0.000	0.000	0.000	0.000
28	A	137	GLU	-1	-0.986	-0.970	19.253	-14.667	-14.667	0.000	0.000	0.000	0.000
29	A	138	HIS	0	0.036	0.006	14.546	-0.959	-0.959	0.000	0.000	0.000	0.000
30	A	139	PRO	0	0.102	0.032	13.855	-0.612	-0.612	0.000	0.000	0.000	0.000
31	A	140	GLN	0	-0.031	-0.010	9.576	0.602	0.602	0.000	0.000	0.000	0.000
32	A	141	THR	0	0.002	0.000	12.086	-1.716	-1.716	0.000	0.000	0.000	0.000
33	A	142	ILE	0	0.036	0.024	14.844	-0.333	-0.333	0.000	0.000	0.000	0.000
34	A	143	ALA	0	0.005	0.006	9.683	-0.276	-0.276	0.000	0.000	0.000	0.000
35	A	144	LEU	0	-0.052	-0.023	10.687	-0.784	-0.784	0.000	0.000	0.000	0.000
36	A	145	ILE	0	0.006	0.003	11.839	0.197	0.197	0.000	0.000	0.000	0.000
37	A	146	LEU	0	0.011	-0.007	13.176	0.603	0.603	0.000	0.000	0.000	0.000
38	A	147	ALA	0	0.003	0.007	9.513	0.137	0.137	0.000	0.000	0.000	0.000
39	A	148	HIS	0	-0.050	0.008	11.337	-0.178	-0.178	0.000	0.000	0.000	0.000
40	A	149	MET	0	-0.060	-0.013	14.323	1.734	1.734	0.000	0.000	0.000	0.000
41	A	150	GLU	-1	-0.925	-0.961	15.025	-17.405	-17.405	0.000	0.000	0.000	0.000
42	A	151	ALA	0	0.024	-0.003	14.942	0.365	0.365	0.000	0.000	0.000	0.000
43	A	152	PRO	0	0.015	0.013	16.152	0.139	0.139	0.000	0.000	0.000	0.000
44	A	153	ASN	0	0.077	0.029	19.738	0.659	0.659	0.000	0.000	0.000	0.000
45	A	154	ALA	0	0.014	0.016	14.943	0.295	0.295	0.000	0.000	0.000	0.000
46	A	155	ALA	0	0.002	-0.007	17.069	-0.053	-0.053	0.000	0.000	0.000	0.000
47	A	156	GLU	-1	-0.911	-0.961	17.885	-12.395	-12.395	0.000	0.000	0.000	0.000
48	A	157	THR	0	0.010	0.025	18.735	0.695	0.695	0.000	0.000	0.000	0.000
49	A	158	LEU	0	0.000	-0.016	14.832	0.387	0.387	0.000	0.000	0.000	0.000
50	A	159	SER	0	-0.086	-0.069	18.421	0.411	0.411	0.000	0.000	0.000	0.000
51	A	160	TYR	0	-0.001	-0.003	21.454	0.887	0.887	0.000	0.000	0.000	0.000
52	A	161	PHE	0	0.002	0.013	19.436	0.263	0.263	0.000	0.000	0.000	0.000
53	A	162	PRO	0	0.060	0.023	21.569	-0.043	-0.043	0.000	0.000	0.000	0.000
54	A	163	ASP	-1	-0.884	-0.955	20.002	-15.168	-15.168	0.000	0.000	0.000	0.000
55	A	164	GLU	-1	-0.929	-0.953	18.562	-15.374	-15.374	0.000	0.000	0.000	0.000
56	A	165	MET	0	0.009	0.008	17.605	-0.858	-0.858	0.000	0.000	0.000	0.000
57	A	166	LYS	1	0.812	0.913	15.773	13.532	13.532	0.000	0.000	0.000	0.000
58	A	167	ALA	0	0.015	0.026	14.313	-1.599	-1.599	0.000	0.000	0.000	0.000
59	A	168	GLU	-1	-0.894	-0.952	12.612	-26.086	-26.086	0.000	0.000	0.000	0.000
60	A	169	ILE	0	-0.026	-0.025	11.870	-2.441	-2.441	0.000	0.000	0.000	0.000
61	A	170	SER	0	-0.023	-0.022	10.113	-2.966	-2.966	0.000	0.000	0.000	0.000
62	A	171	ILE	0	-0.010	-0.002	8.085	-5.324	-5.324	0.000	0.000	0.000	0.000
63	A	172	ARG	1	0.904	0.945	7.002	21.811	21.811	0.000	0.000	0.000	0.000
64	A	173	MET	0	0.009	0.001	6.707	-3.329	-3.329	0.000	0.000	0.000	0.000
65	A	174	ALA	0	-0.011	0.019	3.957	-7.365	-7.031	0.000	-0.263	-0.071	-0.001
66	A	175	ASN	0	-0.093	-0.060	1.803	-61.744	-66.133	14.489	-5.997	-4.103	-0.064
67	A	176	LEU	0	0.046	0.052	3.208	15.810	15.812	0.011	0.165	-0.178	-0.001
68	A	177	GLY	0	0.054	0.039	5.582	2.698	2.698	0.000	0.000	0.000	0.000
69	A	178	GLU	-1	-0.960	-1.029	4.463	-55.479	-55.524	0.000	-0.023	0.069	0.000
70	A	179	ILE	0	-0.072	-0.008	8.061	4.264	4.264	0.000	0.000	0.000	0.000
71	A	180	SER	0	0.021	0.010	11.158	0.023	0.023	0.000	0.000	0.000	0.000
72	A	181	PRO	0	0.117	0.040	13.506	0.060	0.060	0.000	0.000	0.000	0.000
73	A	182	GLN	0	-0.008	-0.014	15.369	0.097	0.097	0.000	0.000	0.000	0.000
74	A	183	VAL	0	-0.033	-0.012	15.309	0.929	0.929	0.000	0.000	0.000	0.000
75	A	184	VAL	0	0.056	0.035	12.494	0.755	0.755	0.000	0.000	0.000	0.000
76	A	185	LYS	1	0.980	0.997	15.484	14.712	14.712	0.000	0.000	0.000	0.000
77	A	186	ARG	1	0.952	0.977	18.930	16.095	16.095	0.000	0.000	0.000	0.000
78	A	187	VAL	0	0.010	0.006	16.498	0.786	0.786	0.000	0.000	0.000	0.000
79	A	188	SER	0	0.025	0.025	18.522	0.727	0.727	0.000	0.000	0.000	0.000
80	A	189	THR	0	0.016	0.015	19.838	0.737	0.737	0.000	0.000	0.000	0.000
81	A	190	VAL	0	-0.038	-0.016	22.493	0.584	0.584	0.000	0.000	0.000	0.000
82	A	191	LEU	0	0.002	0.001	19.586	0.510	0.510	0.000	0.000	0.000	0.000
83	A	192	GLU	-1	-0.949	-0.980	23.052	-12.317	-12.317	0.000	0.000	0.000	0.000
84	A	193	ASN	0	0.033	0.007	25.158	0.474	0.474	0.000	0.000	0.000	0.000
85	A	194	LYS	1	0.879	0.960	24.245	12.967	12.967	0.000	0.000	0.000	0.000
86	A	195	LEU	0	0.002	-0.007	23.288	0.256	0.256	0.000	0.000	0.000	0.000
87	A	196	GLU	-1	-0.902	-0.936	27.688	-10.318	-10.318	0.000	0.000	0.000	0.000
88	A	197	SER	0	-0.072	-0.035	31.008	0.406	0.406	0.000	0.000	0.000	0.000
89	A	198	LEU	0	-0.032	-0.027	27.434	0.211	0.211	0.000	0.000	0.000	0.000
90	A	199	THR	0	-0.011	-0.001	27.186	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	200	SER	0	-0.005	0.014	30.147	0.291	0.291	0.000	0.000	0.000	0.000
92	A	201	TYR	0	-0.027	-0.015	33.335	0.162	0.162	0.000	0.000	0.000	0.000
93	A	202	LYS	1	0.927	0.960	35.222	7.997	7.997	0.000	0.000	0.000	0.000
94	A	203	ILE	0	-0.005	0.009	35.158	-0.079	-0.079	0.000	0.000	0.000	0.000
95	A	204	GLU	-1	-0.962	-0.978	38.567	-7.318	-7.318	0.000	0.000	0.000	0.000
96	A	205	VAL	0	-0.006	-0.013	37.673	-0.230	-0.230	0.000	0.000	0.000	0.000
97	A	206	GLY	0	-0.003	0.003	40.649	0.191	0.191	0.000	0.000	0.000	0.000
98	A	207	GLY	0	0.058	0.020	43.112	0.039	0.039	0.000	0.000	0.000	0.000
99	A	208	LEU	0	0.015	-0.010	45.876	-0.115	-0.115	0.000	0.000	0.000	0.000
100	A	209	ARG	1	1.014	0.999	43.688	7.053	7.053	0.000	0.000	0.000	0.000
101	A	210	ALA	0	0.019	0.027	41.656	-0.109	-0.109	0.000	0.000	0.000	0.000
102	A	211	VAL	0	0.015	0.007	42.236	-0.144	-0.144	0.000	0.000	0.000	0.000
103	A	212	ALA	0	0.020	0.012	44.613	-0.024	-0.024	0.000	0.000	0.000	0.000
104	A	213	GLU	-1	-0.948	-0.985	40.191	-7.964	-7.964	0.000	0.000	0.000	0.000
105	A	214	ILE	0	-0.035	-0.016	39.442	-0.131	-0.131	0.000	0.000	0.000	0.000
106	A	215	PHE	0	-0.027	-0.039	41.386	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	216	ASN	0	0.009	0.002	42.496	0.136	0.136	0.000	0.000	0.000	0.000
108	A	217	ARG	1	0.909	0.969	34.767	8.738	8.738	0.000	0.000	0.000	0.000
109	A	218	LEU	0	-0.040	0.005	39.689	-0.103	-0.103	0.000	0.000	0.000	0.000
110	A	219	GLY	0	0.030	0.019	42.026	0.056	0.056	0.000	0.000	0.000	0.000
111	A	220	GLN	0	0.081	0.025	43.818	0.223	0.223	0.000	0.000	0.000	0.000
112	A	221	LYS	1	0.942	0.967	47.098	6.386	6.386	0.000	0.000	0.000	0.000
113	A	222	SER	0	0.024	0.005	44.477	0.159	0.159	0.000	0.000	0.000	0.000
114	A	223	ALA	0	0.086	0.058	46.313	0.096	0.096	0.000	0.000	0.000	0.000
115	A	224	LYS	1	0.979	0.989	47.925	6.260	6.260	0.000	0.000	0.000	0.000
116	A	225	THR	0	-0.076	-0.038	49.908	0.105	0.105	0.000	0.000	0.000	0.000
117	A	226	THR	0	-0.002	-0.019	47.590	0.076	0.076	0.000	0.000	0.000	0.000
118	A	227	LEU	0	0.013	0.002	50.486	0.066	0.066	0.000	0.000	0.000	0.000
119	A	228	ALA	0	0.019	0.024	52.530	0.103	0.103	0.000	0.000	0.000	0.000
120	A	229	ARG	1	0.936	0.964	52.155	6.101	6.101	0.000	0.000	0.000	0.000
121	A	230	ILE	0	0.007	0.010	49.983	0.059	0.059	0.000	0.000	0.000	0.000
122	A	231	GLU	-1	-0.906	-0.955	54.581	-5.385	-5.385	0.000	0.000	0.000	0.000
123	A	232	SER	0	-0.119	-0.053	57.759	0.094	0.094	0.000	0.000	0.000	0.000
124	A	233	VAL	0	-0.059	-0.027	56.918	0.060	0.060	0.000	0.000	0.000	0.000
125	A	234	ASP	-1	-0.889	-0.960	56.609	-5.598	-5.598	0.000	0.000	0.000	0.000
126	A	235	ASN	0	0.053	0.021	57.379	-0.097	-0.097	0.000	0.000	0.000	0.000
127	A	236	LYS	1	0.938	0.964	58.828	5.128	5.128	0.000	0.000	0.000	0.000
128	A	237	LEU	0	0.044	0.035	51.435	-0.074	-0.074	0.000	0.000	0.000	0.000
129	A	238	ALA	0	0.026	0.017	53.707	-0.122	-0.122	0.000	0.000	0.000	0.000
130	A	239	GLY	0	-0.024	-0.013	54.247	-0.062	-0.062	0.000	0.000	0.000	0.000
131	A	240	ALA	0	0.041	0.016	53.694	-0.043	-0.043	0.000	0.000	0.000	0.000
132	A	241	ILE	0	-0.046	-0.031	48.666	-0.114	-0.114	0.000	0.000	0.000	0.000
133	A	242	LYS	1	0.947	0.963	50.161	5.606	5.606	0.000	0.000	0.000	0.000
134	A	243	GLU	-1	-0.894	-0.941	51.548	-5.923	-5.923	0.000	0.000	0.000	0.000
135	A	244	MET	0	-0.120	-0.041	47.329	-0.097	-0.097	0.000	0.000	0.000	0.000
136	A	245	MET	0	-0.052	-0.026	46.658	-0.115	-0.115	0.000	0.000	0.000	0.000
137	A	246	PHE	0	0.030	0.037	47.107	-0.102	-0.102	0.000	0.000	0.000	0.000
138	A	247	THR	0	-0.039	-0.028	43.467	-0.050	-0.050	0.000	0.000	0.000	0.000
139	A	248	PHE	0	0.045	0.003	45.163	0.136	0.136	0.000	0.000	0.000	0.000
140	A	249	GLU	-1	-0.808	-0.911	41.302	-7.578	-7.578	0.000	0.000	0.000	0.000
141	A	250	ASP	-1	-0.833	-0.916	44.660	-7.015	-7.015	0.000	0.000	0.000	0.000
142	A	251	ILE	0	-0.009	-0.003	47.152	0.167	0.167	0.000	0.000	0.000	0.000
143	A	252	VAL	0	-0.002	0.009	45.101	0.152	0.152	0.000	0.000	0.000	0.000
144	A	253	LYS	1	0.860	0.931	45.826	6.955	6.955	0.000	0.000	0.000	0.000
145	A	254	LEU	0	0.009	0.028	49.974	0.132	0.132	0.000	0.000	0.000	0.000
146	A	255	ASP	-1	-0.813	-0.913	53.280	-5.642	-5.642	0.000	0.000	0.000	0.000
147	A	256	ASN	0	0.020	-0.025	54.567	-0.083	-0.083	0.000	0.000	0.000	0.000
148	A	257	PHE	0	-0.021	-0.008	56.803	0.034	0.034	0.000	0.000	0.000	0.000
149	A	258	ALA	0	0.074	0.043	56.556	0.049	0.049	0.000	0.000	0.000	0.000
150	A	259	ILE	0	-0.020	-0.001	52.568	0.016	0.016	0.000	0.000	0.000	0.000
151	A	260	ARG	1	0.899	0.941	56.147	5.453	5.453	0.000	0.000	0.000	0.000
152	A	261	GLU	-1	-0.878	-0.932	59.254	-5.038	-5.038	0.000	0.000	0.000	0.000
153	A	262	ILE	0	-0.008	-0.002	54.279	0.022	0.022	0.000	0.000	0.000	0.000
154	A	263	LEU	0	-0.088	-0.044	55.108	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	264	LYS	1	0.842	0.930	58.294	5.110	5.110	0.000	0.000	0.000	0.000
156	A	265	VAL	0	-0.017	0.005	60.308	0.061	0.061	0.000	0.000	0.000	0.000
157	A	266	ALA	0	-0.002	-0.005	55.753	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	267	ASP	-1	-0.825	-0.919	56.972	-5.560	-5.560	0.000	0.000	0.000	0.000
159	A	268	LYS	1	0.861	0.922	55.017	5.578	5.578	0.000	0.000	0.000	0.000
160	A	269	LYS	1	0.960	0.997	53.317	5.551	5.551	0.000	0.000	0.000	0.000
161	A	270	ASP	-1	-0.859	-0.924	51.905	-6.133	-6.133	0.000	0.000	0.000	0.000
162	A	271	LEU	0	-0.036	-0.022	50.491	-0.155	-0.155	0.000	0.000	0.000	0.000
163	A	272	SER	0	-0.012	-0.035	49.405	-0.170	-0.170	0.000	0.000	0.000	0.000
164	A	273	LEU	0	0.022	0.002	45.714	-0.199	-0.199	0.000	0.000	0.000	0.000
165	A	274	ALA	0	-0.031	-0.022	45.761	-0.203	-0.203	0.000	0.000	0.000	0.000
166	A	275	LEU	0	0.001	-0.005	45.240	-0.155	-0.155	0.000	0.000	0.000	0.000
167	A	276	LYS	1	0.877	0.957	41.721	7.461	7.461	0.000	0.000	0.000	0.000
168	A	277	THR	0	-0.053	-0.026	38.715	-0.148	-0.148	0.000	0.000	0.000	0.000
169	A	278	SER	0	0.033	0.026	39.885	-0.058	-0.058	0.000	0.000	0.000	0.000
170	A	279	THR	0	-0.032	-0.025	38.776	-0.107	-0.107	0.000	0.000	0.000	0.000
171	A	280	LYS	1	0.949	0.971	40.329	7.665	7.665	0.000	0.000	0.000	0.000
172	A	281	ASP	-1	-0.881	-0.941	42.075	-7.270	-7.270	0.000	0.000	0.000	0.000
173	A	282	LEU	0	-0.008	0.005	44.005	0.234	0.234	0.000	0.000	0.000	0.000
174	A	283	THR	0	-0.001	-0.012	44.037	0.202	0.202	0.000	0.000	0.000	0.000
175	A	284	ASP	-1	-0.844	-0.944	45.535	-6.925	-6.925	0.000	0.000	0.000	0.000
176	A	285	LYS	1	0.815	0.942	48.071	6.463	6.463	0.000	0.000	0.000	0.000
177	A	286	PHE	0	0.035	0.004	49.412	0.214	0.214	0.000	0.000	0.000	0.000
178	A	287	LEU	0	0.002	0.000	48.306	0.162	0.162	0.000	0.000	0.000	0.000
179	A	288	ASN	0	-0.024	-0.024	50.001	0.142	0.142	0.000	0.000	0.000	0.000
180	A	289	ASN	0	-0.094	-0.057	53.484	0.250	0.250	0.000	0.000	0.000	0.000
181	A	290	MET	0	-0.052	-0.001	52.985	0.135	0.135	0.000	0.000	0.000	0.000
182	A	291	SER	0	0.015	0.006	57.457	-0.018	-0.018	0.000	0.000	0.000	0.000
183	A	292	SER	0	0.058	0.010	56.717	-0.051	-0.051	0.000	0.000	0.000	0.000
184	A	293	ARG	1	0.997	1.004	56.427	5.350	5.350	0.000	0.000	0.000	0.000
185	A	294	ALA	0	-0.018	-0.013	57.399	-0.052	-0.052	0.000	0.000	0.000	0.000
186	A	295	ALA	0	0.038	0.007	53.140	-0.081	-0.081	0.000	0.000	0.000	0.000
187	A	296	GLU	-1	-0.919	-0.961	52.561	-5.954	-5.954	0.000	0.000	0.000	0.000
188	A	297	GLN	0	-0.024	-0.014	52.871	-0.018	-0.018	0.000	0.000	0.000	0.000
189	A	298	PHE	0	0.000	0.007	49.643	-0.047	-0.047	0.000	0.000	0.000	0.000
190	A	299	VAL	0	0.012	0.006	47.159	-0.140	-0.140	0.000	0.000	0.000	0.000
191	A	300	GLU	-1	-0.916	-0.957	48.237	-6.241	-6.241	0.000	0.000	0.000	0.000
192	A	301	GLU	-1	-0.891	-0.935	49.562	-6.257	-6.257	0.000	0.000	0.000	0.000
193	A	302	MET	0	-0.033	-0.011	44.915	-0.065	-0.065	0.000	0.000	0.000	0.000
194	A	303	GLN	0	-0.049	-0.017	44.637	-0.081	-0.081	0.000	0.000	0.000	0.000
195	A	304	TYR	0	-0.041	-0.038	45.436	-0.118	-0.118	0.000	0.000	0.000	0.000
196	A	305	LEU	0	-0.056	0.003	46.024	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	306	GLY	0	-0.003	0.015	43.159	-0.079	-0.079	0.000	0.000	0.000	0.000
198	A	307	ALA	0	-0.053	-0.039	38.984	-0.092	-0.092	0.000	0.000	0.000	0.000
199	A	308	VAL	0	0.045	0.027	40.613	0.149	0.149	0.000	0.000	0.000	0.000
200	A	309	LYS	1	0.906	0.948	40.071	7.635	7.635	0.000	0.000	0.000	0.000
201	A	310	ILE	0	0.082	0.032	35.732	0.146	0.146	0.000	0.000	0.000	0.000
202	A	311	LYS	1	0.968	0.986	40.303	7.303	7.303	0.000	0.000	0.000	0.000
203	A	312	ASP	-1	-0.883	-0.949	42.880	-7.019	-7.019	0.000	0.000	0.000	0.000
204	A	313	VAL	0	0.011	0.011	41.953	0.178	0.178	0.000	0.000	0.000	0.000
205	A	314	ASP	-1	-0.858	-0.935	41.925	-7.640	-7.640	0.000	0.000	0.000	0.000
206	A	315	VAL	0	-0.099	-0.053	45.129	0.175	0.175	0.000	0.000	0.000	0.000
207	A	316	ALA	0	0.010	0.009	47.994	0.172	0.172	0.000	0.000	0.000	0.000
208	A	317	GLN	0	0.012	-0.005	42.870	0.137	0.137	0.000	0.000	0.000	0.000
209	A	318	ARG	1	0.912	0.964	47.427	6.708	6.708	0.000	0.000	0.000	0.000
210	A	319	LYS	1	0.992	1.004	50.424	6.207	6.207	0.000	0.000	0.000	0.000
211	A	320	ILE	0	-0.001	0.010	51.148	0.130	0.130	0.000	0.000	0.000	0.000
212	A	321	ILE	0	-0.050	-0.035	47.951	0.086	0.086	0.000	0.000	0.000	0.000
213	A	322	GLU	-1	-0.940	-0.970	52.510	-5.769	-5.769	0.000	0.000	0.000	0.000
214	A	323	ILE	0	-0.023	0.010	55.688	0.134	0.134	0.000	0.000	0.000	0.000
215	A	324	VAL	0	-0.022	-0.015	53.190	0.109	0.109	0.000	0.000	0.000	0.000
216	A	325	GLN	0	0.012	-0.009	53.089	0.100	0.100	0.000	0.000	0.000	0.000
217	A	326	SER	0	0.002	0.010	57.460	0.131	0.131	0.000	0.000	0.000	0.000
218	A	327	LEU	0	-0.019	-0.027	58.653	0.104	0.104	0.000	0.000	0.000	0.000
219	A	328	GLN	0	0.000	-0.010	57.875	0.131	0.131	0.000	0.000	0.000	0.000
220	A	329	GLU	-1	-0.965	-0.974	60.518	-5.098	-5.098	0.000	0.000	0.000	0.000
221	A	330	LYS	1	0.848	0.929	63.054	5.109	5.109	0.000	0.000	0.000	0.000
222	A	331	GLY	0	-0.005	0.012	63.985	0.080	0.080	0.000	0.000	0.000	0.000
223	A	332	VAL	0	-0.050	-0.019	62.769	0.027	0.027	0.000	0.000	0.000	0.000
224	A	333	ILE	0	-0.032	-0.011	56.790	-0.043	-0.043	0.000	0.000	0.000	0.000
225	A	334	GLN	0	0.065	0.040	58.414	-0.047	-0.047	0.000	0.000	0.000	0.000
226	A	335	THR	0	-0.009	-0.008	54.025	-0.063	-0.063	0.000	0.000	0.000	0.000
227	A	336	GLY	0	-0.028	-0.004	54.183	-0.113	-0.113	0.000	0.000	0.000	0.000
228	A	1	NME	0	-0.034	-0.019	55.671	0.041	0.041	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:110:GLY )