FMO DATABASE

FMODB ID: 723LK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2266491.95145
FMO2-HF: Nuclear repulsion	2183839.475252
FMO2-HF: Total energy	-82652.476198
FMO2-MP2: Total energy	-82893.755497

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.
-16.165	-9.936	4.334	-4.72	-5.842	-0.014

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 : 0.023 / q_NPA : -0.006

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	-0.824	-0.922	2.405	-8.510	-4.294	1.134	-2.368	-2.981	-0.021
4	A	105	PHE	0	-0.044	-0.017	2.078	-0.474	-0.011	3.177	-1.638	-2.002	0.004
5	A	106	GLN	0	0.010	-0.008	3.558	-3.926	-2.376	0.023	-0.714	-0.859	0.003
6	A	107	ALA	0	0.032	0.034	5.492	-0.328	-0.328	0.000	0.000	0.000	0.000
7	A	108	ALA	0	-0.002	-0.001	7.165	-0.168	-0.168	0.000	0.000	0.000	0.000
8	A	109	LEU	0	-0.023	-0.013	7.580	-0.259	-0.259	0.000	0.000	0.000	0.000
9	A	110	SER	0	-0.021	-0.029	9.252	-0.275	-0.275	0.000	0.000	0.000	0.000
10	A	111	ARG	1	0.926	0.976	11.308	-0.548	-0.548	0.000	0.000	0.000	0.000
11	A	112	LYS	1	0.869	0.924	12.441	-0.828	-0.828	0.000	0.000	0.000	0.000
12	A	113	VAL	0	-0.002	0.008	13.171	-0.074	-0.074	0.000	0.000	0.000	0.000
13	A	114	ALA	0	0.006	0.008	15.555	-0.070	-0.070	0.000	0.000	0.000	0.000
14	A	115	GLU	-1	-0.846	-0.928	16.323	0.481	0.481	0.000	0.000	0.000	0.000
15	A	116	LEU	0	0.014	0.019	18.334	-0.038	-0.038	0.000	0.000	0.000	0.000
16	A	117	VAL	0	0.007	-0.001	19.440	-0.037	-0.037	0.000	0.000	0.000	0.000
17	A	118	HIS	0	-0.004	-0.016	21.214	-0.050	-0.050	0.000	0.000	0.000	0.000
18	A	119	PHE	0	-0.015	0.003	22.858	-0.023	-0.023	0.000	0.000	0.000	0.000
19	A	120	LEU	0	-0.005	-0.023	23.096	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	121	LEU	0	0.001	0.008	25.286	-0.020	-0.020	0.000	0.000	0.000	0.000
21	A	122	LEU	0	-0.006	0.001	27.587	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	123	LYS	1	0.922	0.976	28.819	-0.200	-0.200	0.000	0.000	0.000	0.000
23	A	124	TYR	0	-0.067	-0.044	30.025	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	125	ARG	1	0.884	0.934	30.494	-0.145	-0.145	0.000	0.000	0.000	0.000
25	A	126	ALA	0	-0.010	0.016	33.586	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	127	ARG	1	0.896	0.950	34.950	-0.114	-0.114	0.000	0.000	0.000	0.000
27	A	128	GLU	-1	-0.929	-0.962	33.464	0.146	0.146	0.000	0.000	0.000	0.000
28	A	129	PRO	0	-0.033	-0.024	33.093	0.009	0.009	0.000	0.000	0.000	0.000
29	A	130	VAL	0	0.026	0.021	27.814	0.005	0.005	0.000	0.000	0.000	0.000
30	A	131	THR	0	0.035	0.016	29.842	0.007	0.007	0.000	0.000	0.000	0.000
31	A	132	LYS	1	0.989	0.983	23.366	-0.282	-0.282	0.000	0.000	0.000	0.000
32	A	133	ALA	0	-0.030	-0.015	25.051	0.026	0.026	0.000	0.000	0.000	0.000
33	A	134	GLU	-1	-0.842	-0.926	26.138	0.208	0.208	0.000	0.000	0.000	0.000
34	A	135	MET	0	-0.039	0.000	22.831	0.025	0.025	0.000	0.000	0.000	0.000
35	A	136	LEU	0	-0.033	-0.003	20.073	0.033	0.033	0.000	0.000	0.000	0.000
36	A	137	GLY	0	-0.001	-0.002	21.512	0.027	0.027	0.000	0.000	0.000	0.000
37	A	138	SER	0	-0.075	-0.038	22.087	0.008	0.008	0.000	0.000	0.000	0.000
38	A	139	VAL	0	-0.019	0.001	16.399	0.033	0.033	0.000	0.000	0.000	0.000
39	A	140	VAL	0	0.042	0.012	17.769	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	141	GLY	0	0.016	-0.002	16.476	0.078	0.078	0.000	0.000	0.000	0.000
41	A	142	ASN	0	0.040	-0.003	13.329	-0.067	-0.067	0.000	0.000	0.000	0.000
42	A	143	TRP	0	0.010	0.009	7.590	0.033	0.033	0.000	0.000	0.000	0.000
43	A	144	GLN	0	-0.002	0.011	13.688	0.006	0.006	0.000	0.000	0.000	0.000
44	A	145	TYR	0	-0.020	0.001	13.102	-0.047	-0.047	0.000	0.000	0.000	0.000
45	A	146	PHE	0	-0.020	-0.017	8.913	0.050	0.050	0.000	0.000	0.000	0.000
46	A	147	PHE	0	0.049	0.017	13.484	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	148	PRO	0	0.015	0.008	16.151	-0.027	-0.027	0.000	0.000	0.000	0.000
48	A	149	VAL	0	0.025	0.008	11.618	-0.042	-0.042	0.000	0.000	0.000	0.000
49	A	150	ILE	0	0.007	0.000	13.043	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	151	PHE	0	-0.001	0.003	15.398	-0.052	-0.052	0.000	0.000	0.000	0.000
51	A	152	SER	0	-0.001	0.001	17.230	-0.029	-0.029	0.000	0.000	0.000	0.000
52	A	153	LYS	1	0.981	0.985	10.930	-0.907	-0.907	0.000	0.000	0.000	0.000
53	A	154	ALA	0	0.023	0.012	17.219	-0.041	-0.041	0.000	0.000	0.000	0.000
54	A	155	SER	0	-0.023	-0.017	19.489	-0.045	-0.045	0.000	0.000	0.000	0.000
55	A	156	SER	0	0.032	0.011	19.530	-0.033	-0.033	0.000	0.000	0.000	0.000
56	A	157	SER	0	-0.019	-0.011	18.810	-0.028	-0.028	0.000	0.000	0.000	0.000
57	A	158	LEU	0	-0.035	-0.007	21.393	-0.025	-0.025	0.000	0.000	0.000	0.000
58	A	159	GLN	0	-0.036	-0.032	24.761	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	160	LEU	0	-0.023	-0.012	21.326	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	161	VAL	0	-0.008	-0.001	21.855	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	162	PHE	0	0.007	-0.018	23.090	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	163	GLY	0	0.029	0.025	27.813	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	164	ILE	0	-0.063	-0.033	28.242	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	165	GLU	-1	-0.830	-0.923	28.133	0.167	0.167	0.000	0.000	0.000	0.000
65	A	166	LEU	0	-0.012	0.000	25.327	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	167	MET	0	-0.027	-0.023	28.978	0.001	0.001	0.000	0.000	0.000	0.000
67	A	168	GLU	-1	-0.858	-0.934	30.174	0.188	0.188	0.000	0.000	0.000	0.000
68	A	169	VAL	0	-0.020	-0.015	31.952	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	170	ASP	-1	-0.857	-0.939	34.326	0.131	0.131	0.000	0.000	0.000	0.000
70	A	171	PRO	0	0.000	0.008	32.785	0.011	0.011	0.000	0.000	0.000	0.000
71	A	172	ILE	0	-0.055	-0.026	32.779	0.008	0.008	0.000	0.000	0.000	0.000
72	A	173	GLY	0	-0.003	0.006	33.315	0.008	0.008	0.000	0.000	0.000	0.000
73	A	174	HIS	1	0.775	0.894	28.876	-0.184	-0.184	0.000	0.000	0.000	0.000
74	A	175	LEU	0	0.049	0.023	30.218	0.014	0.014	0.000	0.000	0.000	0.000
75	A	176	TYR	0	-0.006	-0.015	27.088	0.003	0.003	0.000	0.000	0.000	0.000
76	A	177	ILE	0	0.018	0.010	31.434	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	178	PHE	0	0.020	-0.005	27.904	0.010	0.010	0.000	0.000	0.000	0.000
78	A	179	ALA	0	-0.019	-0.005	32.536	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	180	THR	0	0.045	0.041	32.773	0.012	0.012	0.000	0.000	0.000	0.000
80	A	181	CYS	0	-0.053	-0.011	30.242	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	182	LEU	0	-0.059	-0.042	33.053	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	183	GLY	0	-0.018	0.003	35.944	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	184	LEU	0	-0.026	0.005	36.241	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	185	SER	0	-0.085	-0.063	38.841	0.005	0.005	0.000	0.000	0.000	0.000
85	A	186	TYR	0	0.028	0.004	36.793	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	187	ASP	-1	-0.779	-0.890	34.468	0.106	0.106	0.000	0.000	0.000	0.000
87	A	188	GLY	0	0.007	0.013	34.898	0.004	0.004	0.000	0.000	0.000	0.000
88	A	189	LEU	0	-0.040	-0.011	32.922	0.001	0.001	0.000	0.000	0.000	0.000
89	A	190	LEU	0	0.039	0.012	36.860	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	191	GLY	0	0.004	0.007	38.771	0.000	0.000	0.000	0.000	0.000	0.000
91	A	192	ASP	-1	-0.907	-0.961	35.595	0.121	0.121	0.000	0.000	0.000	0.000
92	A	193	ASN	0	-0.064	-0.028	35.495	0.004	0.004	0.000	0.000	0.000	0.000
93	A	194	GLN	0	-0.024	-0.007	30.301	0.013	0.013	0.000	0.000	0.000	0.000
94	A	195	ILE	0	-0.028	-0.010	31.424	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	196	MET	0	-0.003	-0.009	26.829	0.006	0.006	0.000	0.000	0.000	0.000
96	A	197	PRO	0	-0.009	-0.001	28.932	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	198	LYS	1	0.919	0.955	30.617	-0.079	-0.079	0.000	0.000	0.000	0.000
98	A	199	ALA	0	0.038	0.022	32.891	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	200	GLY	0	0.034	0.021	29.188	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	201	LEU	0	0.022	0.005	28.288	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	202	LEU	0	-0.020	0.006	31.105	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	203	ILE	0	0.002	-0.012	31.746	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	204	ILE	0	0.005	0.006	27.105	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	205	VAL	0	0.017	0.008	31.479	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	206	LEU	0	-0.009	-0.005	34.650	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	207	ALA	0	-0.002	-0.014	32.384	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	208	ILE	0	-0.041	-0.014	31.791	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	209	ILE	0	0.011	0.012	34.707	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	210	ALA	0	-0.020	-0.005	36.764	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	211	ARG	1	0.871	0.927	29.899	-0.051	-0.051	0.000	0.000	0.000	0.000
111	A	212	GLU	-1	-0.908	-0.948	36.509	0.008	0.008	0.000	0.000	0.000	0.000
112	A	213	GLY	0	-0.021	0.013	39.381	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	214	ASP	-1	-0.936	-0.971	42.342	0.026	0.026	0.000	0.000	0.000	0.000
114	A	215	CYS	0	-0.128	-0.068	43.357	0.002	0.002	0.000	0.000	0.000	0.000
115	A	216	ALA	0	0.024	0.020	39.348	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	217	PRO	0	0.048	0.034	40.485	0.002	0.002	0.000	0.000	0.000	0.000
117	A	218	GLU	-1	-0.810	-0.916	40.025	0.014	0.014	0.000	0.000	0.000	0.000
118	A	219	GLU	-1	-0.907	-0.969	38.685	0.005	0.005	0.000	0.000	0.000	0.000
119	A	220	LYS	1	0.946	0.988	33.523	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	221	ILE	0	-0.018	-0.005	34.782	0.003	0.003	0.000	0.000	0.000	0.000
121	A	222	TRP	0	-0.041	-0.038	34.018	0.005	0.005	0.000	0.000	0.000	0.000
122	A	223	GLU	-1	-0.927	-0.959	32.256	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	224	GLU	-1	-0.931	-0.972	30.006	0.017	0.017	0.000	0.000	0.000	0.000
124	A	225	LEU	0	-0.042	-0.027	29.127	0.007	0.007	0.000	0.000	0.000	0.000
125	A	226	SER	0	-0.121	-0.055	29.119	0.004	0.004	0.000	0.000	0.000	0.000
126	A	227	VAL	0	0.053	0.032	24.349	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	228	LEU	0	-0.071	-0.032	24.400	0.008	0.008	0.000	0.000	0.000	0.000
128	A	229	GLU	-1	-0.894	-0.967	19.297	0.070	0.070	0.000	0.000	0.000	0.000
129	A	230	VAL	0	-0.062	-0.023	23.604	0.002	0.002	0.000	0.000	0.000	0.000
130	A	231	PHE	0	-0.006	-0.009	25.772	0.001	0.001	0.000	0.000	0.000	0.000
131	A	232	GLU	-1	-1.003	-1.004	25.171	0.064	0.064	0.000	0.000	0.000	0.000
132	A	233	GLY	0	0.014	0.021	26.228	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	234	ARG	1	0.940	0.978	27.635	-0.050	-0.050	0.000	0.000	0.000	0.000
134	A	235	GLU	-1	-0.894	-0.961	31.176	0.008	0.008	0.000	0.000	0.000	0.000
135	A	236	ASP	-1	-0.996	-0.979	33.921	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	237	SER	0	-0.038	-0.027	34.693	0.001	0.001	0.000	0.000	0.000	0.000
137	A	238	ILE	0	-0.013	-0.019	37.061	0.000	0.000	0.000	0.000	0.000	0.000
138	A	239	LEU	0	-0.061	-0.029	39.477	0.000	0.000	0.000	0.000	0.000	0.000
139	A	240	GLY	0	0.039	0.021	39.800	0.001	0.001	0.000	0.000	0.000	0.000
140	A	241	ASP	-1	-0.765	-0.886	34.869	0.021	0.021	0.000	0.000	0.000	0.000
141	A	242	PRO	0	0.050	0.031	33.105	0.003	0.003	0.000	0.000	0.000	0.000
142	A	243	LYS	1	0.864	0.929	32.413	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	244	LYS	1	0.926	0.969	34.436	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	245	LEU	0	0.015	0.016	38.135	0.001	0.001	0.000	0.000	0.000	0.000
145	A	246	LEU	0	-0.028	0.003	32.915	0.003	0.003	0.000	0.000	0.000	0.000
146	A	247	THR	0	-0.029	-0.028	36.694	0.001	0.001	0.000	0.000	0.000	0.000
147	A	248	GLN	0	0.024	0.002	38.650	0.000	0.000	0.000	0.000	0.000	0.000
148	A	249	HIS	0	-0.014	-0.003	38.888	0.003	0.003	0.000	0.000	0.000	0.000
149	A	250	PHE	0	0.013	0.001	34.536	0.002	0.002	0.000	0.000	0.000	0.000
150	A	251	VAL	0	-0.001	0.004	40.617	0.000	0.000	0.000	0.000	0.000	0.000
151	A	252	GLN	0	-0.053	-0.026	43.949	0.001	0.001	0.000	0.000	0.000	0.000
152	A	253	GLU	-1	-0.897	-0.932	41.636	0.059	0.059	0.000	0.000	0.000	0.000
153	A	254	ASN	0	-0.037	-0.028	44.541	0.003	0.003	0.000	0.000	0.000	0.000
154	A	255	TYR	0	-0.047	-0.050	40.675	0.000	0.000	0.000	0.000	0.000	0.000
155	A	256	LEU	0	-0.042	-0.018	38.887	0.000	0.000	0.000	0.000	0.000	0.000
156	A	257	GLU	-1	-0.913	-0.963	43.205	0.028	0.028	0.000	0.000	0.000	0.000
157	A	258	TYR	0	-0.072	-0.049	43.448	0.000	0.000	0.000	0.000	0.000	0.000
158	A	259	ARG	1	0.850	0.921	46.462	-0.018	-0.018	0.000	0.000	0.000	0.000
159	A	260	GLN	0	-0.015	-0.004	48.285	0.000	0.000	0.000	0.000	0.000	0.000
160	A	261	VAL	0	-0.020	-0.009	47.399	0.001	0.001	0.000	0.000	0.000	0.000
161	A	262	PRO	0	0.008	-0.003	50.285	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	263	GLY	0	-0.017	-0.007	53.840	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	264	SER	0	-0.059	-0.023	51.370	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	265	ASP	-1	-0.912	-0.952	53.321	0.000	0.000	0.000	0.000	0.000	0.000
165	A	266	PRO	0	-0.003	-0.013	51.315	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	267	ALA	0	-0.032	-0.011	51.757	0.000	0.000	0.000	0.000	0.000	0.000
167	A	268	CYS	0	-0.004	0.006	46.973	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	269	TYR	0	0.018	0.013	45.636	0.001	0.001	0.000	0.000	0.000	0.000
169	A	270	GLU	-1	-0.765	-0.871	43.897	0.013	0.013	0.000	0.000	0.000	0.000
170	A	271	PHE	0	-0.004	-0.013	40.554	0.002	0.002	0.000	0.000	0.000	0.000
171	A	272	LEU	0	0.018	0.003	43.089	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	273	TRP	0	-0.028	-0.021	38.311	0.004	0.004	0.000	0.000	0.000	0.000
173	A	274	GLY	0	0.044	0.033	43.601	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	275	PRO	0	0.019	-0.013	45.797	0.002	0.002	0.000	0.000	0.000	0.000
175	A	276	ARG	1	0.845	0.926	43.314	-0.059	-0.059	0.000	0.000	0.000	0.000
176	A	277	ALA	0	0.008	0.001	41.508	0.003	0.003	0.000	0.000	0.000	0.000
177	A	278	LEU	0	-0.029	-0.021	42.863	0.002	0.002	0.000	0.000	0.000	0.000
178	A	279	VAL	0	-0.048	-0.002	45.352	0.000	0.000	0.000	0.000	0.000	0.000
179	A	280	GLU	-1	-0.755	-0.843	41.711	0.069	0.069	0.000	0.000	0.000	0.000
180	A	281	THR	0	-0.013	-0.004	38.106	0.004	0.004	0.000	0.000	0.000	0.000
181	A	282	SER	0	-0.016	-0.015	40.123	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	283	TYR	0	0.086	0.012	39.325	0.006	0.006	0.000	0.000	0.000	0.000
183	A	284	VAL	0	-0.001	0.003	37.883	0.003	0.003	0.000	0.000	0.000	0.000
184	A	285	LYS	1	0.925	0.958	36.808	-0.060	-0.060	0.000	0.000	0.000	0.000
185	A	286	VAL	0	0.057	0.045	34.161	0.007	0.007	0.000	0.000	0.000	0.000
186	A	287	LEU	0	0.009	0.000	33.133	0.007	0.007	0.000	0.000	0.000	0.000
187	A	288	HIS	0	-0.034	-0.009	32.145	0.005	0.005	0.000	0.000	0.000	0.000
188	A	289	HIS	0	0.020	0.004	29.747	0.005	0.005	0.000	0.000	0.000	0.000
189	A	290	MET	0	-0.002	-0.004	27.792	0.012	0.012	0.000	0.000	0.000	0.000
190	A	291	VAL	0	-0.002	0.014	27.097	0.007	0.007	0.000	0.000	0.000	0.000
191	A	292	LYS	1	0.900	0.956	26.446	-0.123	-0.123	0.000	0.000	0.000	0.000
192	A	293	ILE	0	-0.020	-0.019	25.143	0.014	0.014	0.000	0.000	0.000	0.000
193	A	294	SER	0	-0.061	-0.012	22.692	0.014	0.014	0.000	0.000	0.000	0.000
194	A	295	GLY	0	-0.011	-0.002	21.474	0.009	0.009	0.000	0.000	0.000	0.000
195	A	296	GLY	0	-0.025	-0.008	22.555	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	297	PRO	0	-0.015	-0.008	24.473	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	298	HIS	0	0.005	-0.002	19.508	-0.014	-0.014	0.000	0.000	0.000	0.000
198	A	299	ILE	0	-0.019	-0.014	23.253	-0.013	-0.013	0.000	0.000	0.000	0.000
199	A	300	SER	0	0.002	0.006	22.564	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	301	TYR	0	-0.031	-0.021	23.830	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	302	PRO	0	0.050	0.042	25.068	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	303	PRO	0	0.042	0.017	24.956	0.002	0.002	0.000	0.000	0.000	0.000
203	A	304	LEU	0	0.057	0.011	26.736	0.004	0.004	0.000	0.000	0.000	0.000
204	A	305	HIS	0	-0.044	-0.027	26.024	0.010	0.010	0.000	0.000	0.000	0.000
205	A	306	GLU	-1	-0.929	-0.968	28.393	-0.080	-0.080	0.000	0.000	0.000	0.000
206	A	307	TRP	0	-0.053	-0.020	29.703	0.008	0.008	0.000	0.000	0.000	0.000
207	A	308	VAL	0	-0.031	0.004	33.245	0.005	0.005	0.000	0.000	0.000	0.000
208	A	309	LEU	0	0.026	0.015	35.011	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	310	ARG	1	0.895	0.948	32.800	0.081	0.081	0.000	0.000	0.000	0.000

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