FMO DATABASE

FMODB ID: YVNY2

Calculation Name: 5V89-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5V89

Chain ID: A

ChEMBL ID:

UniProt ID: Q13616

Base Structure: X-ray

Registration Date: 2023-09-21

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	OptH
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	190
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2199221.256819
FMO2-HF: Nuclear repulsion	2119547.596916
FMO2-HF: Total energy	-79673.659902
FMO2-MP2: Total energy	-79903.124131

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:101:SER)

Summations of interaction energy for fragment #1(A:101:SER)

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.
-2.358	-0.41	-0.022	-0.961	-0.965	-0.002

Interaction energy analysis for fragmet #1(A:101:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : -0.014

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	103	SER	0	0.086	0.037	3.811	-1.570	0.378	-0.022	-0.961	-0.965	-0.002
4	A	104	LYS	1	0.862	0.929	6.299	1.367	1.367	0.000	0.000	0.000	0.000
5	A	105	ARG	1	0.925	0.979	6.681	1.383	1.383	0.000	0.000	0.000	0.000
6	A	106	CYS	0	0.029	0.012	7.936	0.273	0.273	0.000	0.000	0.000	0.000
7	A	107	LEU	0	0.004	-0.003	9.638	0.194	0.194	0.000	0.000	0.000	0.000
8	A	108	GLU	-1	-0.879	-0.932	11.869	-0.582	-0.582	0.000	0.000	0.000	0.000
9	A	109	TRP	0	0.022	0.019	11.846	0.023	0.023	0.000	0.000	0.000	0.000
10	A	110	PHE	0	-0.013	0.003	13.970	0.086	0.086	0.000	0.000	0.000	0.000
11	A	111	TYR	0	-0.044	-0.049	15.920	0.044	0.044	0.000	0.000	0.000	0.000
12	A	112	GLU	-1	-0.997	-0.983	16.563	-0.489	-0.489	0.000	0.000	0.000	0.000
13	A	113	TYR	0	-0.114	-0.100	17.428	0.036	0.036	0.000	0.000	0.000	0.000
14	A	114	ALA	0	-0.028	-0.013	19.824	0.035	0.035	0.000	0.000	0.000	0.000
15	A	115	GLY	0	0.032	0.034	21.796	0.029	0.029	0.000	0.000	0.000	0.000
16	A	116	THR	0	-0.049	-0.042	23.385	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	117	ASP	-1	-0.930	-0.957	24.193	-0.338	-0.338	0.000	0.000	0.000	0.000
18	A	118	ASP	-1	-0.872	-0.929	20.197	-0.559	-0.559	0.000	0.000	0.000	0.000
19	A	119	VAL	0	-0.068	-0.062	20.857	-0.036	-0.036	0.000	0.000	0.000	0.000
20	A	120	VAL	0	0.022	0.039	19.627	0.014	0.014	0.000	0.000	0.000	0.000
21	A	121	GLY	0	0.043	0.016	22.573	0.005	0.005	0.000	0.000	0.000	0.000
22	A	122	PRO	0	0.034	-0.001	25.902	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	123	GLU	-1	-0.907	-0.945	28.194	-0.239	-0.239	0.000	0.000	0.000	0.000
24	A	124	GLY	0	0.025	0.014	24.525	0.000	0.000	0.000	0.000	0.000	0.000
25	A	125	MET	0	-0.034	-0.026	22.479	-0.030	-0.030	0.000	0.000	0.000	0.000
26	A	126	GLU	-1	-0.920	-0.956	24.664	-0.245	-0.245	0.000	0.000	0.000	0.000
27	A	127	LYS	1	0.939	0.991	22.395	0.356	0.356	0.000	0.000	0.000	0.000
28	A	128	PHE	0	0.002	-0.004	17.256	-0.018	-0.018	0.000	0.000	0.000	0.000
29	A	129	CYS	0	-0.073	-0.046	21.820	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	130	GLU	-1	-0.905	-0.942	24.117	-0.238	-0.238	0.000	0.000	0.000	0.000
31	A	131	ASP	-1	-0.841	-0.891	20.518	-0.377	-0.377	0.000	0.000	0.000	0.000
32	A	132	ILE	0	-0.113	-0.068	18.595	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	133	GLY	0	-0.060	-0.024	21.402	0.010	0.010	0.000	0.000	0.000	0.000
34	A	134	VAL	0	-0.117	-0.060	24.303	0.019	0.019	0.000	0.000	0.000	0.000
35	A	135	GLU	-1	-0.879	-0.943	26.616	-0.202	-0.202	0.000	0.000	0.000	0.000
36	A	136	PRO	0	0.042	-0.006	27.213	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	137	GLU	-1	-0.923	-0.951	28.278	-0.206	-0.206	0.000	0.000	0.000	0.000
38	A	138	ASN	0	0.038	0.008	27.332	0.005	0.005	0.000	0.000	0.000	0.000
39	A	139	VAL	0	0.044	0.019	27.574	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	140	VAL	0	-0.031	-0.020	22.112	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	141	MET	0	0.034	0.022	22.367	-0.050	-0.050	0.000	0.000	0.000	0.000
42	A	142	LEU	0	-0.003	0.009	23.540	-0.020	-0.020	0.000	0.000	0.000	0.000
43	A	143	VAL	0	-0.050	-0.021	21.097	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	144	LEU	0	0.006	0.000	16.797	-0.034	-0.034	0.000	0.000	0.000	0.000
45	A	145	ALA	0	0.030	0.017	19.163	-0.050	-0.050	0.000	0.000	0.000	0.000
46	A	146	TRP	0	-0.008	-0.002	20.845	-0.028	-0.028	0.000	0.000	0.000	0.000
47	A	147	LYS	1	0.903	0.947	16.031	0.579	0.579	0.000	0.000	0.000	0.000
48	A	148	LEU	0	-0.074	-0.033	15.264	-0.086	-0.086	0.000	0.000	0.000	0.000
49	A	149	ASP	-1	-0.987	-0.982	17.455	-0.435	-0.435	0.000	0.000	0.000	0.000
50	A	150	ALA	0	-0.009	0.015	20.359	0.015	0.015	0.000	0.000	0.000	0.000
51	A	151	GLN	0	-0.054	-0.034	21.928	0.070	0.070	0.000	0.000	0.000	0.000
52	A	152	ASN	0	-0.039	-0.015	25.111	0.047	0.047	0.000	0.000	0.000	0.000
53	A	153	MET	0	0.022	0.004	25.978	-0.023	-0.023	0.000	0.000	0.000	0.000
54	A	154	GLY	0	-0.005	-0.004	26.497	0.018	0.018	0.000	0.000	0.000	0.000
55	A	155	TYR	0	-0.057	-0.034	24.648	0.004	0.004	0.000	0.000	0.000	0.000
56	A	156	PHE	0	0.013	0.012	18.887	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	157	THR	0	0.015	0.011	19.765	-0.021	-0.021	0.000	0.000	0.000	0.000
58	A	158	LEU	0	0.068	0.034	14.673	-0.074	-0.074	0.000	0.000	0.000	0.000
59	A	159	GLN	0	-0.030	-0.035	14.722	-0.185	-0.185	0.000	0.000	0.000	0.000
60	A	160	GLU	-1	-0.829	-0.903	14.944	-0.581	-0.581	0.000	0.000	0.000	0.000
61	A	161	TRP	0	0.069	0.035	12.683	-0.042	-0.042	0.000	0.000	0.000	0.000
62	A	162	LEU	0	-0.002	0.008	8.783	-0.190	-0.190	0.000	0.000	0.000	0.000
63	A	163	LYS	1	0.972	0.994	10.085	0.394	0.394	0.000	0.000	0.000	0.000
64	A	164	GLY	0	0.053	0.021	11.413	-0.084	-0.084	0.000	0.000	0.000	0.000
65	A	165	MET	0	0.002	0.029	10.864	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	166	THR	0	-0.073	-0.054	5.768	-0.438	-0.438	0.000	0.000	0.000	0.000
67	A	167	SER	0	-0.141	-0.080	7.863	-0.097	-0.097	0.000	0.000	0.000	0.000
68	A	168	LEU	0	-0.014	-0.017	10.420	0.104	0.104	0.000	0.000	0.000	0.000
69	A	169	GLN	0	-0.061	-0.014	5.420	0.394	0.394	0.000	0.000	0.000	0.000
70	A	170	CYS	0	-0.068	-0.020	7.986	0.191	0.191	0.000	0.000	0.000	0.000
71	A	171	ASP	-1	-0.849	-0.951	6.490	-2.145	-2.145	0.000	0.000	0.000	0.000
72	A	172	THR	0	0.029	0.001	9.404	0.145	0.145	0.000	0.000	0.000	0.000
73	A	173	THR	0	0.107	0.053	12.424	-0.037	-0.037	0.000	0.000	0.000	0.000
74	A	174	GLU	-1	-0.966	-0.970	14.077	-0.397	-0.397	0.000	0.000	0.000	0.000
75	A	175	LYS	1	0.947	0.967	7.453	1.380	1.380	0.000	0.000	0.000	0.000
76	A	176	LEU	0	0.052	0.033	13.382	0.016	0.016	0.000	0.000	0.000	0.000
77	A	177	ARG	1	0.902	0.947	15.434	0.388	0.388	0.000	0.000	0.000	0.000
78	A	178	ASN	0	-0.053	-0.024	15.427	0.074	0.074	0.000	0.000	0.000	0.000
79	A	179	THR	0	-0.013	-0.014	14.163	0.001	0.001	0.000	0.000	0.000	0.000
80	A	180	LEU	0	-0.002	0.004	16.518	0.025	0.025	0.000	0.000	0.000	0.000
81	A	181	ASP	-1	-0.837	-0.918	20.071	-0.241	-0.241	0.000	0.000	0.000	0.000
82	A	182	TYR	0	-0.022	-0.007	16.032	0.004	0.004	0.000	0.000	0.000	0.000
83	A	183	LEU	0	0.017	0.014	17.426	0.018	0.018	0.000	0.000	0.000	0.000
84	A	184	ARG	1	0.935	0.948	20.448	0.310	0.310	0.000	0.000	0.000	0.000
85	A	185	SER	0	-0.079	-0.039	21.459	0.028	0.028	0.000	0.000	0.000	0.000
86	A	186	PHE	0	-0.002	-0.006	18.556	0.019	0.019	0.000	0.000	0.000	0.000
87	A	187	LEU	0	-0.036	-0.021	24.105	0.018	0.018	0.000	0.000	0.000	0.000
88	A	188	ASN	0	-0.030	-0.014	27.024	0.019	0.019	0.000	0.000	0.000	0.000
89	A	189	ASP	-1	-0.846	-0.903	26.734	-0.174	-0.174	0.000	0.000	0.000	0.000
90	A	190	SER	0	0.005	0.002	28.623	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	191	THR	0	0.025	0.005	28.034	0.002	0.002	0.000	0.000	0.000	0.000
92	A	192	ASN	0	0.042	-0.006	23.657	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	193	PHE	0	0.007	0.027	26.847	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	194	LYS	1	0.909	0.957	29.218	0.143	0.143	0.000	0.000	0.000	0.000
95	A	195	LEU	0	-0.057	-0.029	25.280	0.002	0.002	0.000	0.000	0.000	0.000
96	A	196	ILE	0	0.034	0.031	24.271	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	197	TYR	0	-0.007	-0.020	27.342	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	198	ARG	1	0.898	0.935	30.834	0.171	0.171	0.000	0.000	0.000	0.000
99	A	199	TYR	0	0.013	-0.003	23.756	0.010	0.010	0.000	0.000	0.000	0.000
100	A	200	ALA	0	0.025	0.009	28.491	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	201	PHE	0	-0.046	-0.016	29.815	0.005	0.005	0.000	0.000	0.000	0.000
102	A	202	ASP	-1	-0.914	-0.976	29.366	-0.215	-0.215	0.000	0.000	0.000	0.000
103	A	203	PHE	0	0.016	0.015	24.901	0.002	0.002	0.000	0.000	0.000	0.000
104	A	204	ALA	0	0.025	0.013	28.734	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	205	ARG	1	0.827	0.929	31.572	0.214	0.214	0.000	0.000	0.000	0.000
106	A	206	GLU	-1	-0.854	-0.911	32.713	-0.186	-0.186	0.000	0.000	0.000	0.000
107	A	207	LYS	1	0.972	0.965	33.250	0.204	0.204	0.000	0.000	0.000	0.000
108	A	208	ASP	-1	-0.972	-0.995	34.898	-0.158	-0.158	0.000	0.000	0.000	0.000
109	A	209	GLN	0	0.008	0.031	37.391	0.015	0.015	0.000	0.000	0.000	0.000
110	A	210	ARG	1	0.883	0.918	37.851	0.145	0.145	0.000	0.000	0.000	0.000
111	A	211	SER	0	-0.051	-0.037	39.520	0.003	0.003	0.000	0.000	0.000	0.000
112	A	212	LEU	0	0.059	0.060	34.848	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	213	ASP	-1	-0.757	-0.858	38.710	-0.152	-0.152	0.000	0.000	0.000	0.000
114	A	214	ILE	0	0.025	-0.009	40.098	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	215	ASN	0	0.009	-0.001	40.885	0.003	0.003	0.000	0.000	0.000	0.000
116	A	216	THR	0	0.032	-0.003	35.003	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	217	ALA	0	-0.021	-0.011	36.547	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	218	LYS	1	0.821	0.902	37.997	0.122	0.122	0.000	0.000	0.000	0.000
119	A	219	CYS	0	-0.017	0.008	35.323	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	220	MET	0	0.017	0.003	31.064	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	221	LEU	0	-0.019	-0.009	34.027	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	222	GLY	0	0.026	0.016	36.501	0.003	0.003	0.000	0.000	0.000	0.000
123	A	223	LEU	0	-0.053	-0.021	30.375	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	224	LEU	0	-0.061	-0.027	29.872	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	225	LEU	0	-0.005	-0.024	32.977	0.003	0.003	0.000	0.000	0.000	0.000
126	A	226	GLY	0	0.006	0.020	36.056	0.009	0.009	0.000	0.000	0.000	0.000
127	A	227	LYS	1	0.874	0.928	33.892	0.150	0.150	0.000	0.000	0.000	0.000
128	A	228	ILE	0	0.020	0.008	33.499	0.008	0.008	0.000	0.000	0.000	0.000
129	A	229	TRP	0	0.045	0.038	36.743	0.005	0.005	0.000	0.000	0.000	0.000
130	A	230	PRO	0	0.007	-0.004	39.917	0.000	0.000	0.000	0.000	0.000	0.000
131	A	231	LEU	0	0.032	0.017	43.096	0.002	0.002	0.000	0.000	0.000	0.000
132	A	232	PHE	0	0.004	0.030	39.912	0.000	0.000	0.000	0.000	0.000	0.000
133	A	233	PRO	0	0.005	-0.004	42.473	0.000	0.000	0.000	0.000	0.000	0.000
134	A	234	VAL	0	0.050	0.027	44.702	0.001	0.001	0.000	0.000	0.000	0.000
135	A	235	PHE	0	0.016	0.006	42.431	0.001	0.001	0.000	0.000	0.000	0.000
136	A	236	HIS	0	-0.007	-0.006	41.433	0.003	0.003	0.000	0.000	0.000	0.000
137	A	237	GLN	0	0.033	0.012	44.674	0.000	0.000	0.000	0.000	0.000	0.000
138	A	238	PHE	0	-0.011	-0.004	47.798	0.002	0.002	0.000	0.000	0.000	0.000
139	A	239	LEU	0	0.007	-0.006	43.068	0.001	0.001	0.000	0.000	0.000	0.000
140	A	240	GLU	-1	-0.889	-0.931	45.248	-0.115	-0.115	0.000	0.000	0.000	0.000
141	A	241	GLN	0	-0.095	-0.030	47.956	0.005	0.005	0.000	0.000	0.000	0.000
142	A	242	SER	0	-0.047	-0.003	48.802	0.004	0.004	0.000	0.000	0.000	0.000
143	A	243	LYS	1	0.941	0.957	51.144	0.082	0.082	0.000	0.000	0.000	0.000
144	A	244	TYR	0	-0.095	-0.087	46.822	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	245	LYS	1	0.949	0.969	46.790	0.097	0.097	0.000	0.000	0.000	0.000
146	A	246	VAL	0	-0.023	-0.003	42.810	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	247	ILE	0	0.025	0.025	40.209	0.006	0.006	0.000	0.000	0.000	0.000
148	A	248	ASN	0	0.037	0.016	40.395	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	249	LYS	1	0.940	0.964	33.508	0.187	0.187	0.000	0.000	0.000	0.000
150	A	250	ASP	-1	-0.884	-0.946	38.996	-0.116	-0.116	0.000	0.000	0.000	0.000
151	A	251	GLN	0	0.076	0.034	41.644	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	252	TRP	0	-0.005	-0.003	33.507	0.006	0.006	0.000	0.000	0.000	0.000
153	A	253	CYS	0	-0.100	-0.057	36.830	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	254	ASN	0	0.034	0.000	38.405	0.005	0.005	0.000	0.000	0.000	0.000
155	A	255	VAL	0	0.029	0.036	39.905	0.005	0.005	0.000	0.000	0.000	0.000
156	A	256	LEU	0	-0.028	0.001	34.510	0.001	0.001	0.000	0.000	0.000	0.000
157	A	257	GLU	-1	-0.874	-0.943	37.812	-0.128	-0.128	0.000	0.000	0.000	0.000
158	A	258	PHE	0	0.041	0.028	40.772	0.005	0.005	0.000	0.000	0.000	0.000
159	A	259	SER	0	-0.103	-0.072	39.371	0.002	0.002	0.000	0.000	0.000	0.000
160	A	260	ARG	1	0.855	0.921	32.965	0.148	0.148	0.000	0.000	0.000	0.000
161	A	261	THR	0	-0.071	-0.029	40.778	0.005	0.005	0.000	0.000	0.000	0.000
162	A	262	ILE	0	-0.020	0.018	44.139	0.006	0.006	0.000	0.000	0.000	0.000
163	A	263	ASN	0	-0.036	-0.023	46.103	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	264	LEU	0	0.022	-0.013	44.093	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	265	ASP	-1	-0.843	-0.903	48.106	-0.066	-0.066	0.000	0.000	0.000	0.000
166	A	266	LEU	0	-0.046	-0.038	49.399	0.002	0.002	0.000	0.000	0.000	0.000
167	A	267	SER	0	-0.066	-0.040	51.840	0.001	0.001	0.000	0.000	0.000	0.000
168	A	268	ASN	0	-0.027	-0.013	48.452	0.001	0.001	0.000	0.000	0.000	0.000
169	A	269	TYR	0	-0.074	-0.083	49.140	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	270	ASP	-1	-0.885	-0.937	52.302	-0.061	-0.061	0.000	0.000	0.000	0.000
171	A	271	GLU	-1	-0.974	-1.001	53.648	-0.064	-0.064	0.000	0.000	0.000	0.000
172	A	272	ASP	-1	-0.966	-0.960	55.981	-0.058	-0.058	0.000	0.000	0.000	0.000
173	A	273	GLY	0	-0.037	-0.014	52.329	0.000	0.000	0.000	0.000	0.000	0.000
174	A	274	ALA	0	-0.069	-0.050	49.295	0.000	0.000	0.000	0.000	0.000	0.000
175	A	275	TRP	0	0.002	0.008	44.154	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	276	PRO	0	-0.015	-0.009	45.231	0.001	0.001	0.000	0.000	0.000	0.000
177	A	277	VAL	0	0.101	0.048	48.508	0.000	0.000	0.000	0.000	0.000	0.000
178	A	278	LEU	0	-0.061	-0.010	45.610	0.000	0.000	0.000	0.000	0.000	0.000
179	A	279	LEU	0	-0.044	-0.035	44.600	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	280	ASP	-1	-0.749	-0.831	48.935	-0.077	-0.077	0.000	0.000	0.000	0.000
181	A	281	GLU	-1	-0.852	-0.917	52.066	-0.082	-0.082	0.000	0.000	0.000	0.000
182	A	282	PHE	0	-0.072	-0.025	47.819	0.001	0.001	0.000	0.000	0.000	0.000
183	A	283	VAL	0	0.031	0.008	50.787	0.002	0.002	0.000	0.000	0.000	0.000
184	A	284	GLU	-1	-0.928	-0.959	52.906	-0.065	-0.065	0.000	0.000	0.000	0.000
185	A	285	TRP	0	-0.036	-0.019	50.907	0.002	0.002	0.000	0.000	0.000	0.000
186	A	286	TYR	0	0.009	-0.011	51.256	0.002	0.002	0.000	0.000	0.000	0.000
187	A	287	LYS	1	0.968	0.964	54.236	0.066	0.066	0.000	0.000	0.000	0.000
188	A	288	ASP	-1	-0.906	-0.939	57.326	-0.060	-0.060	0.000	0.000	0.000	0.000
189	A	289	LYS	1	0.783	0.905	55.359	0.071	0.071	0.000	0.000	0.000	0.000
190	A	290	GLN	0	-0.109	-0.025	54.682	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:101:SER)