FMO DATABASE

FMODB ID: 2J76R

Calculation Name: 4V0P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4V0P

Chain ID: A

ChEMBL ID:

UniProt ID: P43357

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	OptHSide
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	209
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2267996.884829
FMO2-HF: Nuclear repulsion	2185343.752859
FMO2-HF: Total energy	-82653.13197
FMO2-MP2: Total energy	-82894.519297

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:102:SER)

Summations of interaction energy for fragment #1(A:102: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.
-19.364	-16.372	10.272	-6.386	-6.88	-0.036

Interaction energy analysis for fragmet #1(A:102:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.015

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	104	GLU	-1	-0.815	-0.922	1.917	-12.054	-11.137	7.441	-4.197	-4.162	-0.043
4	A	105	PHE	0	-0.022	-0.010	2.114	-0.719	-0.007	2.819	-1.561	-1.970	0.005
5	A	106	GLN	0	0.012	-0.007	3.717	-3.308	-1.945	0.012	-0.628	-0.748	0.002
6	A	107	ALA	0	0.025	0.037	5.508	-0.288	-0.288	0.000	0.000	0.000	0.000
7	A	108	ALA	0	-0.002	0.000	7.162	-0.142	-0.142	0.000	0.000	0.000	0.000
8	A	109	LEU	0	-0.024	-0.014	7.585	-0.249	-0.249	0.000	0.000	0.000	0.000
9	A	110	SER	0	-0.024	-0.037	9.259	-0.257	-0.257	0.000	0.000	0.000	0.000
10	A	111	ARG	1	0.876	0.932	11.312	-0.520	-0.520	0.000	0.000	0.000	0.000
11	A	112	LYS	1	0.836	0.895	12.444	-0.772	-0.772	0.000	0.000	0.000	0.000
12	A	113	VAL	0	-0.002	0.007	13.237	-0.070	-0.070	0.000	0.000	0.000	0.000
13	A	114	ALA	0	0.018	0.017	15.566	-0.071	-0.071	0.000	0.000	0.000	0.000
14	A	115	GLU	-1	-0.767	-0.849	16.789	0.466	0.466	0.000	0.000	0.000	0.000
15	A	116	LEU	0	0.017	0.020	18.342	-0.038	-0.038	0.000	0.000	0.000	0.000
16	A	117	VAL	0	0.010	0.001	19.511	-0.036	-0.036	0.000	0.000	0.000	0.000
17	A	118	HIS	0	-0.023	-0.031	21.064	-0.052	-0.052	0.000	0.000	0.000	0.000
18	A	119	PHE	0	-0.019	0.001	22.864	-0.022	-0.022	0.000	0.000	0.000	0.000
19	A	120	LEU	0	-0.004	-0.017	23.001	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	121	LEU	0	0.007	0.007	25.017	-0.020	-0.020	0.000	0.000	0.000	0.000
21	A	122	LEU	0	-0.010	0.001	27.227	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	123	LYS	1	0.836	0.922	28.939	-0.197	-0.197	0.000	0.000	0.000	0.000
23	A	124	TYR	0	-0.079	-0.063	30.038	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	125	ARG	1	0.856	0.930	30.593	-0.141	-0.141	0.000	0.000	0.000	0.000
25	A	126	ALA	0	-0.023	0.004	33.595	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	127	ARG	1	0.894	0.947	34.966	-0.117	-0.117	0.000	0.000	0.000	0.000
27	A	128	GLU	-1	-0.885	-0.927	33.468	0.153	0.153	0.000	0.000	0.000	0.000
28	A	129	PRO	0	-0.029	-0.023	33.103	0.009	0.009	0.000	0.000	0.000	0.000
29	A	130	VAL	0	-0.004	0.004	27.866	0.004	0.004	0.000	0.000	0.000	0.000
30	A	131	THR	0	0.022	-0.017	29.850	0.008	0.008	0.000	0.000	0.000	0.000
31	A	132	LYS	1	0.988	0.981	23.156	-0.314	-0.314	0.000	0.000	0.000	0.000
32	A	133	ALA	0	-0.026	-0.014	25.058	0.028	0.028	0.000	0.000	0.000	0.000
33	A	134	GLU	-1	-0.758	-0.851	26.141	0.214	0.214	0.000	0.000	0.000	0.000
34	A	135	MET	0	-0.046	0.000	22.800	0.025	0.025	0.000	0.000	0.000	0.000
35	A	136	LEU	0	-0.031	-0.009	20.082	0.033	0.033	0.000	0.000	0.000	0.000
36	A	137	GLY	0	0.007	0.002	21.513	0.026	0.026	0.000	0.000	0.000	0.000
37	A	138	SER	0	-0.073	-0.034	22.086	0.006	0.006	0.000	0.000	0.000	0.000
38	A	139	VAL	0	-0.024	-0.003	16.344	0.030	0.030	0.000	0.000	0.000	0.000
39	A	140	VAL	0	0.039	0.014	17.825	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	141	GLY	0	0.022	0.000	16.469	0.078	0.078	0.000	0.000	0.000	0.000
41	A	142	ASN	0	0.039	-0.002	13.379	-0.071	-0.071	0.000	0.000	0.000	0.000
42	A	143	TRP	0	0.012	0.008	7.631	0.056	0.056	0.000	0.000	0.000	0.000
43	A	144	GLN	0	-0.008	0.007	13.685	0.015	0.015	0.000	0.000	0.000	0.000
44	A	145	TYR	0	-0.028	-0.003	12.790	-0.041	-0.041	0.000	0.000	0.000	0.000
45	A	146	PHE	0	-0.014	-0.017	9.204	0.061	0.061	0.000	0.000	0.000	0.000
46	A	147	PHE	0	0.043	0.016	13.492	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	148	PRO	0	0.020	0.012	16.060	-0.032	-0.032	0.000	0.000	0.000	0.000
48	A	149	VAL	0	0.030	0.018	11.636	-0.039	-0.039	0.000	0.000	0.000	0.000
49	A	150	ILE	0	-0.003	-0.004	12.834	-0.023	-0.023	0.000	0.000	0.000	0.000
50	A	151	PHE	0	0.012	0.008	15.412	-0.057	-0.057	0.000	0.000	0.000	0.000
51	A	152	SER	0	0.022	0.005	17.553	-0.025	-0.025	0.000	0.000	0.000	0.000
52	A	153	LYS	1	0.978	0.995	10.419	-1.109	-1.109	0.000	0.000	0.000	0.000
53	A	154	ALA	0	0.025	0.021	17.261	-0.047	-0.047	0.000	0.000	0.000	0.000
54	A	155	SER	0	0.015	-0.004	19.506	-0.046	-0.046	0.000	0.000	0.000	0.000
55	A	156	SER	0	-0.027	-0.023	19.610	-0.037	-0.037	0.000	0.000	0.000	0.000
56	A	157	SER	0	-0.031	-0.024	18.996	-0.027	-0.027	0.000	0.000	0.000	0.000
57	A	158	LEU	0	-0.027	-0.006	21.486	-0.028	-0.028	0.000	0.000	0.000	0.000
58	A	159	GLN	0	-0.034	-0.022	24.821	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	160	LEU	0	-0.016	-0.010	21.434	-0.019	-0.019	0.000	0.000	0.000	0.000
60	A	161	VAL	0	-0.007	-0.003	21.938	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	162	PHE	0	0.011	-0.017	23.132	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	163	GLY	0	0.031	0.028	27.848	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	164	ILE	0	-0.067	-0.035	28.297	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	165	GLU	-1	-0.769	-0.890	28.183	0.180	0.180	0.000	0.000	0.000	0.000
65	A	166	LEU	0	-0.011	0.000	25.380	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	167	MET	0	-0.020	-0.018	28.996	0.002	0.002	0.000	0.000	0.000	0.000
67	A	168	GLU	-1	-0.790	-0.863	29.731	0.212	0.212	0.000	0.000	0.000	0.000
68	A	169	VAL	0	-0.009	-0.011	31.968	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	170	ASP	-1	-0.834	-0.912	34.345	0.144	0.144	0.000	0.000	0.000	0.000
70	A	171	PRO	0	-0.007	0.000	32.798	0.011	0.011	0.000	0.000	0.000	0.000
71	A	172	ILE	0	-0.059	-0.031	32.792	0.009	0.009	0.000	0.000	0.000	0.000
72	A	173	GLY	0	0.001	-0.002	33.325	0.008	0.008	0.000	0.000	0.000	0.000
73	A	174	HIS	1	0.727	0.857	28.876	-0.198	-0.198	0.000	0.000	0.000	0.000
74	A	175	LEU	0	0.063	0.030	30.229	0.014	0.014	0.000	0.000	0.000	0.000
75	A	176	TYR	0	-0.059	-0.064	27.396	0.007	0.007	0.000	0.000	0.000	0.000
76	A	177	ILE	0	0.012	0.004	31.448	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	178	PHE	0	0.031	-0.001	27.862	0.011	0.011	0.000	0.000	0.000	0.000
78	A	179	ALA	0	-0.018	-0.003	32.553	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	180	THR	0	0.042	0.037	32.791	0.012	0.012	0.000	0.000	0.000	0.000
80	A	181	CYS	0	-0.065	-0.024	30.351	0.000	0.000	0.000	0.000	0.000	0.000
81	A	182	LEU	0	-0.069	-0.044	33.133	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	183	GLY	0	-0.023	0.002	36.023	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	184	LEU	0	-0.017	0.009	36.413	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	185	SER	0	-0.088	-0.060	38.930	0.005	0.005	0.000	0.000	0.000	0.000
85	A	186	TYR	0	0.023	0.008	36.928	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	187	ASP	-1	-0.768	-0.873	34.485	0.109	0.109	0.000	0.000	0.000	0.000
87	A	188	GLY	0	0.023	0.019	34.914	0.004	0.004	0.000	0.000	0.000	0.000
88	A	189	LEU	0	-0.031	0.005	32.867	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	190	LEU	0	0.033	0.009	36.873	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	191	GLY	0	0.009	0.010	38.780	0.000	0.000	0.000	0.000	0.000	0.000
91	A	192	ASP	-1	-0.878	-0.954	35.291	0.120	0.120	0.000	0.000	0.000	0.000
92	A	193	ASN	0	-0.061	-0.024	35.501	0.003	0.003	0.000	0.000	0.000	0.000
93	A	194	GLN	0	-0.017	-0.006	30.516	0.013	0.013	0.000	0.000	0.000	0.000
94	A	195	ILE	0	-0.030	-0.012	31.432	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	196	MET	0	0.013	0.004	27.146	0.006	0.006	0.000	0.000	0.000	0.000
96	A	197	PRO	0	0.006	0.002	28.959	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	198	LYS	1	0.876	0.923	30.633	-0.082	-0.082	0.000	0.000	0.000	0.000
98	A	199	ALA	0	0.042	0.024	32.952	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	200	GLY	0	0.029	0.018	29.314	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	201	LEU	0	0.021	0.003	28.149	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	202	LEU	0	-0.021	0.007	31.253	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	203	ILE	0	-0.009	-0.017	31.917	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	204	ILE	0	0.001	0.005	27.268	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	205	VAL	0	0.017	0.009	31.622	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	206	LEU	0	-0.004	-0.001	34.805	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	207	ALA	0	-0.003	-0.014	32.509	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	208	ILE	0	-0.045	-0.020	31.655	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	209	ILE	0	0.015	0.014	34.860	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	210	ALA	0	-0.020	-0.007	36.940	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	211	ARG	1	0.877	0.933	30.062	-0.059	-0.059	0.000	0.000	0.000	0.000
111	A	212	GLU	-1	-0.930	-0.961	36.720	0.013	0.013	0.000	0.000	0.000	0.000
112	A	213	GLY	0	-0.012	0.019	39.574	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	214	ASP	-1	-0.929	-0.959	42.493	0.030	0.030	0.000	0.000	0.000	0.000
114	A	215	CYS	0	-0.130	-0.077	43.532	0.002	0.002	0.000	0.000	0.000	0.000
115	A	216	ALA	0	0.035	0.026	39.493	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	217	PRO	0	0.048	0.034	40.694	0.001	0.001	0.000	0.000	0.000	0.000
117	A	218	GLU	-1	-0.730	-0.849	40.207	0.014	0.014	0.000	0.000	0.000	0.000
118	A	219	GLU	-1	-0.902	-0.966	38.877	0.006	0.006	0.000	0.000	0.000	0.000
119	A	220	LYS	1	0.822	0.903	32.932	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	221	ILE	0	-0.015	-0.008	34.967	0.003	0.003	0.000	0.000	0.000	0.000
121	A	222	TRP	0	-0.033	-0.059	34.205	0.005	0.005	0.000	0.000	0.000	0.000
122	A	223	GLU	-1	-0.890	-0.927	32.403	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	224	GLU	-1	-0.874	-0.925	30.463	0.025	0.025	0.000	0.000	0.000	0.000
124	A	225	LEU	0	-0.038	-0.024	29.313	0.007	0.007	0.000	0.000	0.000	0.000
125	A	226	SER	0	-0.079	-0.041	29.313	0.003	0.003	0.000	0.000	0.000	0.000
126	A	227	VAL	0	0.004	0.014	24.590	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	228	LEU	0	-0.064	-0.028	24.601	0.007	0.007	0.000	0.000	0.000	0.000
128	A	229	GLU	-1	-0.893	-0.964	19.379	0.062	0.062	0.000	0.000	0.000	0.000
129	A	230	VAL	0	-0.064	-0.027	23.795	0.000	0.000	0.000	0.000	0.000	0.000
130	A	231	PHE	0	0.003	-0.009	25.804	0.002	0.002	0.000	0.000	0.000	0.000
131	A	232	GLU	-1	-0.893	-0.934	25.035	0.039	0.039	0.000	0.000	0.000	0.000
132	A	233	GLY	0	0.013	0.022	26.254	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	234	ARG	1	0.832	0.914	27.311	-0.040	-0.040	0.000	0.000	0.000	0.000
134	A	235	GLU	-1	-0.833	-0.928	30.979	0.010	0.010	0.000	0.000	0.000	0.000
135	A	236	ASP	-1	-0.974	-0.970	33.991	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	237	SER	0	-0.048	-0.029	34.723	0.001	0.001	0.000	0.000	0.000	0.000
137	A	238	ILE	0	-0.013	-0.020	37.084	0.000	0.000	0.000	0.000	0.000	0.000
138	A	239	LEU	0	-0.061	-0.027	39.377	0.000	0.000	0.000	0.000	0.000	0.000
139	A	240	GLY	0	0.040	0.021	39.818	0.001	0.001	0.000	0.000	0.000	0.000
140	A	241	ASP	-1	-0.783	-0.898	35.113	0.018	0.018	0.000	0.000	0.000	0.000
141	A	242	PRO	0	0.047	0.022	33.153	0.004	0.004	0.000	0.000	0.000	0.000
142	A	243	LYS	1	0.808	0.902	32.284	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	244	LYS	1	0.875	0.949	34.628	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	245	LEU	0	0.004	0.006	38.213	0.002	0.002	0.000	0.000	0.000	0.000
145	A	246	LEU	0	-0.036	0.002	33.083	0.004	0.004	0.000	0.000	0.000	0.000
146	A	247	THR	0	-0.013	-0.016	36.861	0.002	0.002	0.000	0.000	0.000	0.000
147	A	248	GLN	0	0.012	0.000	38.823	0.001	0.001	0.000	0.000	0.000	0.000
148	A	249	HIS	0	-0.033	-0.019	38.970	0.003	0.003	0.000	0.000	0.000	0.000
149	A	250	PHE	0	0.043	0.009	34.562	0.001	0.001	0.000	0.000	0.000	0.000
150	A	251	VAL	0	-0.004	0.004	40.770	0.000	0.000	0.000	0.000	0.000	0.000
151	A	252	GLN	0	-0.049	-0.022	44.109	0.001	0.001	0.000	0.000	0.000	0.000
152	A	253	GLU	-1	-0.883	-0.922	41.762	0.062	0.062	0.000	0.000	0.000	0.000
153	A	254	ASN	0	-0.053	-0.033	44.683	0.002	0.002	0.000	0.000	0.000	0.000
154	A	255	TYR	0	-0.034	-0.058	40.818	0.000	0.000	0.000	0.000	0.000	0.000
155	A	256	LEU	0	-0.040	-0.016	38.883	0.000	0.000	0.000	0.000	0.000	0.000
156	A	257	GLU	-1	-0.906	-0.963	43.357	0.030	0.030	0.000	0.000	0.000	0.000
157	A	258	TYR	0	-0.093	-0.063	44.031	0.000	0.000	0.000	0.000	0.000	0.000
158	A	259	ARG	1	0.849	0.908	46.634	-0.021	-0.021	0.000	0.000	0.000	0.000
159	A	260	GLN	0	-0.015	-0.005	48.465	0.000	0.000	0.000	0.000	0.000	0.000
160	A	261	VAL	0	-0.012	-0.004	47.583	0.001	0.001	0.000	0.000	0.000	0.000
161	A	262	PRO	0	0.019	0.009	50.467	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	263	GLY	0	-0.020	-0.007	54.020	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	264	SER	0	-0.058	-0.032	51.531	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	265	ASP	-1	-0.911	-0.953	53.512	0.000	0.000	0.000	0.000	0.000	0.000
165	A	266	PRO	0	-0.007	-0.015	51.517	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	267	ALA	0	-0.031	-0.009	51.965	0.000	0.000	0.000	0.000	0.000	0.000
167	A	268	CYS	0	-0.019	-0.001	47.249	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	269	TYR	0	0.020	0.006	45.914	0.001	0.001	0.000	0.000	0.000	0.000
169	A	270	GLU	-1	-0.762	-0.853	44.078	0.016	0.016	0.000	0.000	0.000	0.000
170	A	271	PHE	0	0.002	-0.011	40.951	0.002	0.002	0.000	0.000	0.000	0.000
171	A	272	LEU	0	0.015	0.004	43.258	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	273	TRP	0	-0.013	-0.020	38.515	0.004	0.004	0.000	0.000	0.000	0.000
173	A	274	GLY	0	0.038	0.033	43.742	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	275	PRO	0	0.023	-0.012	45.927	0.002	0.002	0.000	0.000	0.000	0.000
175	A	276	ARG	1	0.823	0.900	43.503	-0.062	-0.062	0.000	0.000	0.000	0.000
176	A	277	ALA	0	0.004	-0.001	41.617	0.003	0.003	0.000	0.000	0.000	0.000
177	A	278	LEU	0	-0.035	-0.021	42.973	0.003	0.003	0.000	0.000	0.000	0.000
178	A	279	VAL	0	-0.041	-0.001	45.465	0.000	0.000	0.000	0.000	0.000	0.000
179	A	280	GLU	-1	-0.748	-0.822	41.818	0.073	0.073	0.000	0.000	0.000	0.000
180	A	281	THR	0	-0.028	-0.020	38.206	0.005	0.005	0.000	0.000	0.000	0.000
181	A	282	SER	0	0.000	-0.003	40.222	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	283	TYR	0	0.072	0.007	39.425	0.006	0.006	0.000	0.000	0.000	0.000
183	A	284	VAL	0	-0.007	-0.002	37.985	0.003	0.003	0.000	0.000	0.000	0.000
184	A	285	LYS	1	0.933	0.968	36.896	-0.068	-0.068	0.000	0.000	0.000	0.000
185	A	286	VAL	0	0.051	0.036	34.340	0.008	0.008	0.000	0.000	0.000	0.000
186	A	287	LEU	0	0.007	0.000	33.233	0.008	0.008	0.000	0.000	0.000	0.000
187	A	288	HIS	0	-0.030	-0.008	32.272	0.006	0.006	0.000	0.000	0.000	0.000
188	A	289	HIS	0	0.014	0.000	29.920	0.008	0.008	0.000	0.000	0.000	0.000
189	A	290	MET	0	0.002	-0.001	27.649	0.013	0.013	0.000	0.000	0.000	0.000
190	A	291	VAL	0	0.004	0.014	27.191	0.008	0.008	0.000	0.000	0.000	0.000
191	A	292	LYS	1	0.835	0.932	26.550	-0.141	-0.141	0.000	0.000	0.000	0.000
192	A	293	ILE	0	-0.024	-0.024	25.201	0.016	0.016	0.000	0.000	0.000	0.000
193	A	294	SER	0	-0.055	-0.013	22.781	0.014	0.014	0.000	0.000	0.000	0.000
194	A	295	GLY	0	-0.012	0.004	21.558	0.012	0.012	0.000	0.000	0.000	0.000
195	A	296	GLY	0	-0.021	-0.005	22.639	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	297	PRO	0	-0.014	-0.009	24.573	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	298	HIS	0	-0.005	-0.011	19.407	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	299	ILE	0	-0.026	-0.018	23.358	-0.015	-0.015	0.000	0.000	0.000	0.000
199	A	300	SER	0	0.003	0.006	22.750	0.001	0.001	0.000	0.000	0.000	0.000
200	A	301	TYR	0	-0.032	-0.019	23.935	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	302	PRO	0	0.049	0.041	25.150	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	303	PRO	0	0.040	0.025	24.974	0.003	0.003	0.000	0.000	0.000	0.000
203	A	304	LEU	0	0.060	0.011	26.807	0.002	0.002	0.000	0.000	0.000	0.000
204	A	305	HIS	0	-0.051	-0.030	26.053	0.006	0.006	0.000	0.000	0.000	0.000
205	A	306	GLU	-1	-0.913	-0.968	27.870	-0.068	-0.068	0.000	0.000	0.000	0.000
206	A	307	TRP	0	-0.063	-0.033	29.625	0.007	0.007	0.000	0.000	0.000	0.000
207	A	308	VAL	0	-0.031	0.004	33.448	0.004	0.004	0.000	0.000	0.000	0.000
208	A	309	LEU	0	0.029	0.022	35.072	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	310	ARG	1	0.897	0.948	32.241	0.066	0.066	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:102:SER)