FMO DATABASE

FMODB ID: M3K7Z

Calculation Name: 3BH0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BH0

Chain ID: A

ChEMBL ID:

UniProt ID: Q38152

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	284
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4009929.67146
FMO2-HF: Nuclear repulsion	3897350.465689
FMO2-HF: Total energy	-112579.205771
FMO2-MP2: Total energy	-112908.114078

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:153:ASP)

Summations of interaction energy for fragment #1(A:153:ASP)

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.
16.716	18.437	-0.018	-0.875	-0.827	0.002

Interaction energy analysis for fragmet #1(A:153:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -1.008 / q_NPA : -1.012

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	155	GLY	0	-0.036	-0.012	3.891	4.225	5.946	-0.018	-0.875	-0.827	0.002
4	A	156	SER	0	-0.054	-0.032	6.458	-3.997	-3.997	0.000	0.000	0.000	0.000
5	A	157	ILE	0	-0.002	-0.010	7.650	2.776	2.776	0.000	0.000	0.000	0.000
6	A	158	ASP	-1	-0.887	-0.926	10.348	23.904	23.904	0.000	0.000	0.000	0.000
7	A	159	GLU	-1	-0.916	-0.969	9.251	29.144	29.144	0.000	0.000	0.000	0.000
8	A	160	ALA	0	0.003	0.000	9.864	-1.359	-1.359	0.000	0.000	0.000	0.000
9	A	161	LEU	0	-0.046	-0.015	11.744	-1.924	-1.924	0.000	0.000	0.000	0.000
10	A	162	VAL	0	0.001	0.001	14.622	-1.470	-1.470	0.000	0.000	0.000	0.000
11	A	163	THR	0	0.062	0.035	13.758	-0.384	-0.384	0.000	0.000	0.000	0.000
12	A	164	VAL	0	-0.041	-0.017	15.023	-1.042	-1.042	0.000	0.000	0.000	0.000
13	A	165	TYR	0	-0.112	-0.073	17.390	-0.886	-0.886	0.000	0.000	0.000	0.000
14	A	166	GLU	-1	-0.898	-0.958	18.060	16.279	16.279	0.000	0.000	0.000	0.000
15	A	167	GLU	-1	-0.997	-0.992	17.180	17.146	17.146	0.000	0.000	0.000	0.000
16	A	168	ILE	0	-0.070	-0.037	21.130	-0.750	-0.750	0.000	0.000	0.000	0.000
17	A	169	GLU	-1	-0.868	-0.915	23.533	11.522	11.522	0.000	0.000	0.000	0.000
18	A	170	SER	0	-0.081	-0.049	23.487	-0.595	-0.595	0.000	0.000	0.000	0.000
19	A	171	ALA	0	-0.060	-0.010	25.461	-0.206	-0.206	0.000	0.000	0.000	0.000
20	A	172	ASP	-1	-0.848	-0.918	26.988	10.323	10.323	0.000	0.000	0.000	0.000
21	A	173	GLY	0	-0.012	-0.003	29.706	-0.421	-0.421	0.000	0.000	0.000	0.000
22	A	174	ASN	0	-0.140	-0.089	30.001	-0.343	-0.343	0.000	0.000	0.000	0.000
23	A	175	ILE	0	-0.041	-0.031	28.325	0.325	0.325	0.000	0.000	0.000	0.000
24	A	176	THR	0	0.078	0.043	22.299	0.037	0.037	0.000	0.000	0.000	0.000
25	A	177	GLY	0	-0.079	-0.034	23.004	0.558	0.558	0.000	0.000	0.000	0.000
26	A	178	VAL	0	-0.060	-0.041	23.326	-0.417	-0.417	0.000	0.000	0.000	0.000
27	A	179	PRO	0	-0.019	0.011	25.830	0.010	0.010	0.000	0.000	0.000	0.000
28	A	180	SER	0	-0.004	-0.043	29.479	-0.160	-0.160	0.000	0.000	0.000	0.000
29	A	181	GLY	0	-0.010	-0.005	31.527	-0.271	-0.271	0.000	0.000	0.000	0.000
30	A	182	PHE	0	-0.046	-0.033	34.163	-0.441	-0.441	0.000	0.000	0.000	0.000
31	A	183	THR	0	0.057	0.022	34.989	0.230	0.230	0.000	0.000	0.000	0.000
32	A	184	GLU	-1	-0.735	-0.831	35.178	8.602	8.602	0.000	0.000	0.000	0.000
33	A	185	LEU	0	-0.006	-0.001	31.251	0.100	0.100	0.000	0.000	0.000	0.000
34	A	186	ASP	-1	-0.758	-0.855	30.646	10.797	10.797	0.000	0.000	0.000	0.000
35	A	187	ARG	1	0.868	0.923	30.504	-8.447	-8.447	0.000	0.000	0.000	0.000
36	A	188	MET	0	-0.078	-0.026	31.493	0.060	0.060	0.000	0.000	0.000	0.000
37	A	189	THR	0	-0.021	-0.022	26.898	0.348	0.348	0.000	0.000	0.000	0.000
38	A	190	TYR	0	0.028	0.028	26.069	0.648	0.648	0.000	0.000	0.000	0.000
39	A	191	GLY	0	0.045	0.042	25.801	0.448	0.448	0.000	0.000	0.000	0.000
40	A	192	TYR	0	-0.093	-0.080	23.861	0.606	0.606	0.000	0.000	0.000	0.000
41	A	193	LYS	1	0.958	0.972	18.959	-13.709	-13.709	0.000	0.000	0.000	0.000
42	A	194	ARG	1	0.865	0.920	16.286	-18.465	-18.465	0.000	0.000	0.000	0.000
43	A	195	ARG	1	0.830	0.886	15.260	-16.504	-16.504	0.000	0.000	0.000	0.000
44	A	196	ASN	0	-0.032	-0.018	16.676	-0.216	-0.216	0.000	0.000	0.000	0.000
45	A	197	PHE	0	-0.018	-0.010	20.191	-0.069	-0.069	0.000	0.000	0.000	0.000
46	A	198	VAL	0	-0.006	0.005	22.047	-0.075	-0.075	0.000	0.000	0.000	0.000
47	A	199	LEU	0	-0.003	-0.008	25.734	-0.101	-0.101	0.000	0.000	0.000	0.000
48	A	200	ILE	0	0.054	0.036	28.803	-0.282	-0.282	0.000	0.000	0.000	0.000
49	A	201	ALA	0	-0.006	-0.007	32.256	-0.196	-0.196	0.000	0.000	0.000	0.000
50	A	202	ALA	0	0.030	0.001	34.121	-0.159	-0.159	0.000	0.000	0.000	0.000
51	A	203	ARG	1	0.816	0.877	37.956	-7.487	-7.487	0.000	0.000	0.000	0.000
52	A	204	PRO	0	0.007	-0.012	41.322	0.079	0.079	0.000	0.000	0.000	0.000
53	A	205	SER	0	-0.003	-0.001	43.494	-0.026	-0.026	0.000	0.000	0.000	0.000
54	A	206	MET	0	-0.039	0.021	41.159	-0.123	-0.123	0.000	0.000	0.000	0.000
55	A	207	GLY	0	0.065	0.036	41.864	0.078	0.078	0.000	0.000	0.000	0.000
56	A	208	LYS	1	0.829	0.910	35.515	-8.666	-8.666	0.000	0.000	0.000	0.000
57	A	209	THR	0	0.045	0.020	37.149	0.116	0.116	0.000	0.000	0.000	0.000
58	A	210	ALA	0	-0.041	-0.008	37.907	0.104	0.104	0.000	0.000	0.000	0.000
59	A	211	PHE	0	0.036	0.024	33.833	0.048	0.048	0.000	0.000	0.000	0.000
60	A	212	ALA	0	0.015	0.009	33.612	0.189	0.189	0.000	0.000	0.000	0.000
61	A	213	LEU	0	-0.010	-0.018	34.209	0.187	0.187	0.000	0.000	0.000	0.000
62	A	214	LYS	1	0.855	0.942	36.496	-8.155	-8.155	0.000	0.000	0.000	0.000
63	A	215	GLN	0	0.007	0.003	31.046	0.308	0.308	0.000	0.000	0.000	0.000
64	A	216	ALA	0	0.001	-0.009	31.845	0.204	0.204	0.000	0.000	0.000	0.000
65	A	217	LYS	1	0.716	0.837	32.839	-8.312	-8.312	0.000	0.000	0.000	0.000
66	A	218	ASN	0	-0.006	-0.028	33.948	-0.197	-0.197	0.000	0.000	0.000	0.000
67	A	219	MET	0	-0.011	0.010	28.571	0.223	0.223	0.000	0.000	0.000	0.000
68	A	220	SER	0	-0.014	-0.005	30.411	0.105	0.105	0.000	0.000	0.000	0.000
69	A	221	ASP	-1	-0.799	-0.889	32.100	8.793	8.793	0.000	0.000	0.000	0.000
70	A	222	ASN	0	-0.059	-0.038	28.866	0.249	0.249	0.000	0.000	0.000	0.000
71	A	223	ASP	-1	-0.800	-0.879	29.193	11.356	11.356	0.000	0.000	0.000	0.000
72	A	224	ASP	-1	-0.744	-0.832	25.398	13.165	13.165	0.000	0.000	0.000	0.000
73	A	225	VAL	0	-0.049	-0.042	25.109	-0.412	-0.412	0.000	0.000	0.000	0.000
74	A	226	VAL	0	0.007	0.005	26.006	0.468	0.468	0.000	0.000	0.000	0.000
75	A	227	ASN	0	-0.041	-0.030	25.298	-0.558	-0.558	0.000	0.000	0.000	0.000
76	A	228	LEU	0	0.044	0.021	28.150	0.176	0.176	0.000	0.000	0.000	0.000
77	A	229	HIS	0	-0.043	-0.048	26.878	0.086	0.086	0.000	0.000	0.000	0.000
78	A	230	SER	0	0.019	0.005	30.696	0.041	0.041	0.000	0.000	0.000	0.000
79	A	231	LEU	0	-0.044	-0.018	30.734	-0.171	-0.171	0.000	0.000	0.000	0.000
80	A	232	GLU	-1	-0.863	-0.932	34.925	8.001	8.001	0.000	0.000	0.000	0.000
81	A	233	MET	0	-0.037	-0.007	37.795	-0.244	-0.244	0.000	0.000	0.000	0.000
82	A	234	GLY	0	0.061	0.033	38.185	0.216	0.216	0.000	0.000	0.000	0.000
83	A	235	LYS	1	0.874	0.920	34.785	-9.321	-9.321	0.000	0.000	0.000	0.000
84	A	236	LYS	1	0.944	0.969	39.368	-7.382	-7.382	0.000	0.000	0.000	0.000
85	A	237	GLU	-1	-0.835	-0.900	42.171	7.371	7.371	0.000	0.000	0.000	0.000
86	A	238	ASN	0	-0.002	-0.017	37.652	0.018	0.018	0.000	0.000	0.000	0.000
87	A	239	ILE	0	0.053	0.027	39.390	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	240	LYS	1	0.925	0.965	41.536	-6.837	-6.837	0.000	0.000	0.000	0.000
89	A	241	ARG	1	0.845	0.918	41.389	-7.747	-7.747	0.000	0.000	0.000	0.000
90	A	242	LEU	0	0.059	0.037	37.180	-0.081	-0.081	0.000	0.000	0.000	0.000
91	A	243	ILE	0	-0.003	0.000	41.574	-0.077	-0.077	0.000	0.000	0.000	0.000
92	A	244	VAL	0	-0.075	-0.029	44.798	-0.129	-0.129	0.000	0.000	0.000	0.000
93	A	245	THR	0	-0.025	-0.030	41.421	-0.067	-0.067	0.000	0.000	0.000	0.000
94	A	246	ALA	0	0.000	0.009	42.058	-0.050	-0.050	0.000	0.000	0.000	0.000
95	A	247	GLY	0	0.006	0.002	43.903	-0.086	-0.086	0.000	0.000	0.000	0.000
96	A	248	SER	0	0.006	0.011	47.377	-0.154	-0.154	0.000	0.000	0.000	0.000
97	A	249	ILE	0	-0.053	-0.019	49.301	-0.217	-0.217	0.000	0.000	0.000	0.000
98	A	250	ASN	0	0.038	-0.001	50.370	0.081	0.081	0.000	0.000	0.000	0.000
99	A	251	ALA	0	0.073	0.022	49.440	-0.041	-0.041	0.000	0.000	0.000	0.000
100	A	252	GLN	0	-0.015	-0.023	51.032	-0.045	-0.045	0.000	0.000	0.000	0.000
101	A	253	LYS	1	0.868	0.942	54.395	-5.649	-5.649	0.000	0.000	0.000	0.000
102	A	254	ILE	0	-0.003	-0.005	49.362	-0.046	-0.046	0.000	0.000	0.000	0.000
103	A	255	LYS	1	0.854	0.944	51.395	-6.020	-6.020	0.000	0.000	0.000	0.000
104	A	256	ALA	0	-0.012	-0.022	52.395	0.026	0.026	0.000	0.000	0.000	0.000
105	A	257	ALA	0	0.067	0.046	55.801	0.025	0.025	0.000	0.000	0.000	0.000
106	A	258	ARG	1	0.843	0.945	53.212	-6.088	-6.088	0.000	0.000	0.000	0.000
107	A	259	ARG	1	0.897	0.938	56.869	-5.382	-5.382	0.000	0.000	0.000	0.000
108	A	260	ASP	-1	-0.862	-0.945	59.778	5.263	5.263	0.000	0.000	0.000	0.000
109	A	261	PHE	0	0.046	0.021	59.356	-0.037	-0.037	0.000	0.000	0.000	0.000
110	A	262	ALA	0	-0.089	-0.029	57.423	0.043	0.043	0.000	0.000	0.000	0.000
111	A	263	SER	0	0.044	0.027	58.812	-0.070	-0.070	0.000	0.000	0.000	0.000
112	A	264	GLU	-1	-0.862	-0.942	58.947	5.394	5.394	0.000	0.000	0.000	0.000
113	A	265	ASP	-1	-0.785	-0.894	54.669	5.953	5.953	0.000	0.000	0.000	0.000
114	A	266	TRP	0	-0.012	-0.019	53.714	0.209	0.209	0.000	0.000	0.000	0.000
115	A	267	GLY	0	0.032	0.029	53.075	0.097	0.097	0.000	0.000	0.000	0.000
116	A	268	LYS	1	0.866	0.931	50.480	-6.021	-6.021	0.000	0.000	0.000	0.000
117	A	269	LEU	0	-0.017	0.000	48.976	0.152	0.152	0.000	0.000	0.000	0.000
118	A	270	SER	0	0.010	-0.004	48.333	0.113	0.113	0.000	0.000	0.000	0.000
119	A	271	MET	0	-0.026	0.009	46.070	0.163	0.163	0.000	0.000	0.000	0.000
120	A	272	ALA	0	0.059	0.019	44.583	0.174	0.174	0.000	0.000	0.000	0.000
121	A	273	ILE	0	-0.049	-0.036	43.401	0.190	0.190	0.000	0.000	0.000	0.000
122	A	274	GLY	0	0.007	0.009	43.090	0.161	0.161	0.000	0.000	0.000	0.000
123	A	275	GLU	-1	-0.826	-0.913	40.385	8.129	8.129	0.000	0.000	0.000	0.000
124	A	276	ILE	0	-0.045	-0.027	38.593	0.231	0.231	0.000	0.000	0.000	0.000
125	A	277	SER	0	-0.065	-0.025	38.260	0.201	0.201	0.000	0.000	0.000	0.000
126	A	278	ASN	0	-0.067	-0.017	37.615	0.115	0.115	0.000	0.000	0.000	0.000
127	A	279	SER	0	0.025	0.017	34.947	0.155	0.155	0.000	0.000	0.000	0.000
128	A	280	ASN	0	-0.043	-0.024	29.578	-0.082	-0.082	0.000	0.000	0.000	0.000
129	A	281	ILE	0	0.011	0.007	30.347	0.400	0.400	0.000	0.000	0.000	0.000
130	A	282	ASN	0	-0.035	-0.009	28.073	-0.505	-0.505	0.000	0.000	0.000	0.000
131	A	283	ILE	0	0.013	-0.002	31.595	0.011	0.011	0.000	0.000	0.000	0.000
132	A	284	PHE	0	-0.066	-0.043	28.228	-0.135	-0.135	0.000	0.000	0.000	0.000
133	A	285	ASP	-1	-0.762	-0.877	32.493	8.865	8.865	0.000	0.000	0.000	0.000
134	A	286	LYS	1	0.771	0.891	31.618	-10.210	-10.210	0.000	0.000	0.000	0.000
135	A	287	ALA	0	0.069	0.028	34.239	0.211	0.211	0.000	0.000	0.000	0.000
136	A	288	GLY	0	0.068	0.050	33.772	0.035	0.035	0.000	0.000	0.000	0.000
137	A	289	GLN	0	-0.023	-0.031	28.914	0.485	0.485	0.000	0.000	0.000	0.000
138	A	290	SER	0	0.081	0.068	26.358	0.218	0.218	0.000	0.000	0.000	0.000
139	A	291	VAL	0	0.073	0.019	21.037	0.089	0.089	0.000	0.000	0.000	0.000
140	A	292	ASN	0	-0.002	0.002	20.864	0.097	0.097	0.000	0.000	0.000	0.000
141	A	293	TYR	0	0.016	0.000	22.635	0.214	0.214	0.000	0.000	0.000	0.000
142	A	294	ILE	0	0.038	0.012	23.414	0.090	0.090	0.000	0.000	0.000	0.000
143	A	295	TRP	0	0.060	0.038	14.172	-0.545	-0.545	0.000	0.000	0.000	0.000
144	A	296	SER	0	-0.072	-0.029	20.369	0.508	0.508	0.000	0.000	0.000	0.000
145	A	297	LYS	1	0.889	0.952	22.210	-11.433	-11.433	0.000	0.000	0.000	0.000
146	A	298	THR	0	0.054	0.037	19.742	-0.271	-0.271	0.000	0.000	0.000	0.000
147	A	299	ARG	1	0.973	0.992	15.785	-18.708	-18.708	0.000	0.000	0.000	0.000
148	A	300	GLN	0	-0.057	-0.024	19.787	-0.372	-0.372	0.000	0.000	0.000	0.000
149	A	301	THR	0	0.014	0.006	23.187	-0.529	-0.529	0.000	0.000	0.000	0.000
150	A	302	LYS	1	0.913	0.950	15.856	-20.110	-20.110	0.000	0.000	0.000	0.000
151	A	303	ARG	1	0.890	0.955	20.471	-14.026	-14.026	0.000	0.000	0.000	0.000
152	A	304	LYS	1	0.853	0.917	21.706	-12.055	-12.055	0.000	0.000	0.000	0.000
153	A	305	ASN	0	-0.030	-0.019	23.268	-0.883	-0.883	0.000	0.000	0.000	0.000
154	A	306	PRO	0	0.017	0.006	21.388	0.408	0.408	0.000	0.000	0.000	0.000
155	A	307	GLY	0	0.066	0.040	19.831	0.783	0.783	0.000	0.000	0.000	0.000
156	A	308	LYS	1	0.734	0.872	20.824	-11.560	-11.560	0.000	0.000	0.000	0.000
157	A	309	ARG	1	0.846	0.906	20.641	-12.174	-12.174	0.000	0.000	0.000	0.000
158	A	310	VAL	0	-0.028	-0.021	21.016	-0.623	-0.623	0.000	0.000	0.000	0.000
159	A	311	ILE	0	0.027	0.015	21.951	0.570	0.570	0.000	0.000	0.000	0.000
160	A	312	VAL	0	-0.020	-0.015	21.930	-0.551	-0.551	0.000	0.000	0.000	0.000
161	A	313	MET	0	0.012	0.021	24.853	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	314	ILE	0	-0.043	-0.027	24.990	-0.086	-0.086	0.000	0.000	0.000	0.000
163	A	315	ASP	-1	-0.853	-0.940	29.427	8.987	8.987	0.000	0.000	0.000	0.000
164	A	316	TYR	0	-0.094	-0.046	32.560	0.147	0.147	0.000	0.000	0.000	0.000
165	A	317	LEU	0	0.043	0.031	26.546	-0.031	-0.031	0.000	0.000	0.000	0.000
166	A	318	GLN	0	-0.019	-0.030	30.186	0.050	0.050	0.000	0.000	0.000	0.000
167	A	319	LEU	0	-0.010	0.014	32.553	-0.151	-0.151	0.000	0.000	0.000	0.000
168	A	320	LEU	0	-0.039	-0.009	26.761	0.007	0.007	0.000	0.000	0.000	0.000
169	A	321	GLU	-1	-0.874	-0.949	29.671	10.043	10.043	0.000	0.000	0.000	0.000
170	A	322	PRO	0	-0.020	-0.012	27.907	0.506	0.506	0.000	0.000	0.000	0.000
171	A	323	ALA	0	-0.029	-0.021	24.537	-0.155	-0.155	0.000	0.000	0.000	0.000
172	A	324	LYS	1	0.879	0.932	25.813	-11.705	-11.705	0.000	0.000	0.000	0.000
173	A	325	ALA	0	0.027	0.013	29.433	-0.098	-0.098	0.000	0.000	0.000	0.000
174	A	326	ASN	0	0.013	0.003	32.962	-0.151	-0.151	0.000	0.000	0.000	0.000
175	A	327	ASP	-1	-0.800	-0.878	28.851	10.715	10.715	0.000	0.000	0.000	0.000
176	A	328	SER	0	0.011	0.004	32.095	-0.256	-0.256	0.000	0.000	0.000	0.000
177	A	329	ARG	1	0.929	0.948	32.110	-9.138	-9.138	0.000	0.000	0.000	0.000
178	A	330	THR	0	0.042	0.006	30.869	0.090	0.090	0.000	0.000	0.000	0.000
179	A	331	ASN	0	-0.026	-0.005	28.689	0.321	0.321	0.000	0.000	0.000	0.000
180	A	332	GLN	0	-0.018	-0.007	27.481	0.493	0.493	0.000	0.000	0.000	0.000
181	A	333	ILE	0	0.027	0.021	27.497	0.417	0.417	0.000	0.000	0.000	0.000
182	A	334	SER	0	-0.009	-0.021	25.716	0.397	0.397	0.000	0.000	0.000	0.000
183	A	335	GLN	0	-0.086	-0.061	22.405	0.002	0.002	0.000	0.000	0.000	0.000
184	A	336	ILE	0	-0.008	-0.004	22.608	0.668	0.668	0.000	0.000	0.000	0.000
185	A	337	SER	0	-0.016	-0.042	23.220	0.328	0.328	0.000	0.000	0.000	0.000
186	A	338	ARG	1	0.941	0.970	19.364	-13.246	-13.246	0.000	0.000	0.000	0.000
187	A	339	ASP	-1	-0.818	-0.887	18.420	17.306	17.306	0.000	0.000	0.000	0.000
188	A	340	LEU	0	-0.017	-0.012	18.762	0.638	0.638	0.000	0.000	0.000	0.000
189	A	341	LYS	1	0.827	0.927	16.958	-17.054	-17.054	0.000	0.000	0.000	0.000
190	A	342	LYS	1	0.872	0.929	13.629	-18.804	-18.804	0.000	0.000	0.000	0.000
191	A	343	MET	0	-0.014	-0.007	14.640	1.051	1.051	0.000	0.000	0.000	0.000
192	A	344	ALA	0	0.008	0.003	16.297	0.590	0.590	0.000	0.000	0.000	0.000
193	A	345	ARG	1	0.907	0.945	8.765	-29.820	-29.820	0.000	0.000	0.000	0.000
194	A	346	GLU	-1	-0.898	-0.946	10.234	29.341	29.341	0.000	0.000	0.000	0.000
195	A	347	LEU	0	-0.062	-0.026	12.103	0.426	0.426	0.000	0.000	0.000	0.000
196	A	348	ASP	-1	-0.783	-0.866	12.957	20.675	20.675	0.000	0.000	0.000	0.000
197	A	349	VAL	0	-0.038	-0.015	14.881	-1.231	-1.231	0.000	0.000	0.000	0.000
198	A	350	VAL	0	0.046	0.036	18.644	0.307	0.307	0.000	0.000	0.000	0.000
199	A	351	VAL	0	-0.061	-0.030	20.278	-0.347	-0.347	0.000	0.000	0.000	0.000
200	A	352	ILE	0	0.044	0.014	22.915	-0.034	-0.034	0.000	0.000	0.000	0.000
201	A	353	ALA	0	-0.012	0.008	26.591	-0.318	-0.318	0.000	0.000	0.000	0.000
202	A	354	LEU	0	0.041	0.029	28.110	-0.215	-0.215	0.000	0.000	0.000	0.000
203	A	355	SER	0	0.000	-0.008	31.293	0.251	0.251	0.000	0.000	0.000	0.000
204	A	356	GLN	0	-0.033	-0.008	33.175	-0.124	-0.124	0.000	0.000	0.000	0.000
205	A	357	LEU	0	0.036	0.027	35.378	0.222	0.222	0.000	0.000	0.000	0.000
206	A	358	SER	0	-0.001	-0.012	37.838	-0.324	-0.324	0.000	0.000	0.000	0.000
207	A	359	ARG	1	0.937	0.946	40.212	-6.849	-6.849	0.000	0.000	0.000	0.000
208	A	360	GLN	0	0.000	0.000	42.832	-0.030	-0.030	0.000	0.000	0.000	0.000
209	A	361	VAL	0	0.038	0.030	41.125	-0.116	-0.116	0.000	0.000	0.000	0.000
210	A	362	GLU	-1	-0.788	-0.842	44.119	7.019	7.019	0.000	0.000	0.000	0.000
211	A	363	GLN	0	-0.051	-0.022	47.508	-0.185	-0.185	0.000	0.000	0.000	0.000
212	A	364	ARG	1	0.786	0.885	41.136	-7.676	-7.676	0.000	0.000	0.000	0.000
213	A	365	GLN	0	0.013	0.001	47.956	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	366	ASP	-1	-0.771	-0.865	45.816	7.000	7.000	0.000	0.000	0.000	0.000
215	A	367	LYS	1	0.819	0.903	45.482	-6.432	-6.432	0.000	0.000	0.000	0.000
216	A	368	ARG	1	0.857	0.906	41.809	-6.968	-6.968	0.000	0.000	0.000	0.000
217	A	369	PRO	0	-0.067	-0.025	37.975	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	370	MET	0	0.015	0.013	37.059	0.045	0.045	0.000	0.000	0.000	0.000
219	A	371	LEU	0	0.029	0.015	31.256	-0.026	-0.026	0.000	0.000	0.000	0.000
220	A	372	SER	0	0.069	0.033	34.184	0.114	0.114	0.000	0.000	0.000	0.000
221	A	373	ASP	-1	-0.829	-0.903	36.481	8.008	8.008	0.000	0.000	0.000	0.000
222	A	374	LEU	0	0.010	0.002	30.917	-0.066	-0.066	0.000	0.000	0.000	0.000
223	A	375	ARG	1	0.986	0.989	33.557	-8.315	-8.315	0.000	0.000	0.000	0.000
224	A	376	GLU	-1	-0.867	-0.919	34.911	8.522	8.522	0.000	0.000	0.000	0.000
225	A	377	SER	0	-0.021	-0.017	30.363	0.130	0.130	0.000	0.000	0.000	0.000
226	A	378	GLY	0	-0.006	0.000	29.540	0.372	0.372	0.000	0.000	0.000	0.000
227	A	379	GLN	0	-0.005	0.002	22.420	-0.213	-0.213	0.000	0.000	0.000	0.000
228	A	380	LEU	0	0.000	-0.002	25.645	0.343	0.343	0.000	0.000	0.000	0.000
229	A	381	GLU	-1	-0.883	-0.940	26.586	10.809	10.809	0.000	0.000	0.000	0.000
230	A	382	GLN	0	0.011	0.020	24.033	0.547	0.547	0.000	0.000	0.000	0.000
231	A	383	ASP	-1	-0.746	-0.847	21.170	15.024	15.024	0.000	0.000	0.000	0.000
232	A	384	ALA	0	0.003	0.009	21.291	0.700	0.700	0.000	0.000	0.000	0.000
233	A	385	ASP	-1	-0.798	-0.875	20.129	16.376	16.376	0.000	0.000	0.000	0.000
234	A	386	ILE	0	0.052	0.033	23.233	-0.237	-0.237	0.000	0.000	0.000	0.000
235	A	387	ILE	0	-0.040	-0.016	26.722	0.109	0.109	0.000	0.000	0.000	0.000
236	A	388	GLU	-1	-0.765	-0.869	29.790	10.442	10.442	0.000	0.000	0.000	0.000
237	A	389	PHE	0	0.003	-0.006	32.525	-0.049	-0.049	0.000	0.000	0.000	0.000
238	A	390	LEU	0	-0.009	0.004	35.565	-0.084	-0.084	0.000	0.000	0.000	0.000
239	A	391	TYR	0	-0.088	-0.076	38.620	-0.033	-0.033	0.000	0.000	0.000	0.000
240	A	392	ARG	1	0.862	0.907	42.239	-6.765	-6.765	0.000	0.000	0.000	0.000
241	A	393	ASP	-1	-0.706	-0.832	45.628	6.566	6.566	0.000	0.000	0.000	0.000
242	A	394	ASP	-1	-0.714	-0.824	48.566	6.458	6.458	0.000	0.000	0.000	0.000
243	A	395	TYR	0	-0.048	-0.022	47.340	-0.152	-0.152	0.000	0.000	0.000	0.000
244	A	396	TYR	0	-0.088	-0.085	45.681	-0.027	-0.027	0.000	0.000	0.000	0.000
245	A	397	ASP	-1	-0.837	-0.913	51.269	5.806	5.806	0.000	0.000	0.000	0.000
246	A	398	LYS	1	0.747	0.865	52.852	-6.043	-6.043	0.000	0.000	0.000	0.000
247	A	399	GLU	-1	-0.913	-0.960	56.366	5.437	5.437	0.000	0.000	0.000	0.000
248	A	400	SER	0	-0.016	0.010	52.418	0.002	0.002	0.000	0.000	0.000	0.000
249	A	401	GLU	-1	-0.942	-0.973	53.674	5.885	5.885	0.000	0.000	0.000	0.000
250	A	402	SER	0	-0.045	-0.037	48.924	0.126	0.126	0.000	0.000	0.000	0.000
251	A	403	LYS	1	0.966	0.987	49.862	-5.693	-5.693	0.000	0.000	0.000	0.000
252	A	404	ASN	0	-0.048	-0.031	49.480	-0.057	-0.057	0.000	0.000	0.000	0.000
253	A	405	ILE	0	0.016	0.026	45.280	0.127	0.127	0.000	0.000	0.000	0.000
254	A	406	VAL	0	-0.056	-0.030	40.850	-0.035	-0.035	0.000	0.000	0.000	0.000
255	A	407	GLU	-1	-0.847	-0.925	41.471	7.522	7.522	0.000	0.000	0.000	0.000
256	A	408	VAL	0	0.016	-0.002	34.881	0.075	0.075	0.000	0.000	0.000	0.000
257	A	409	ILE	0	0.009	-0.003	36.497	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	410	ILE	0	-0.011	0.002	30.762	0.217	0.217	0.000	0.000	0.000	0.000
259	A	411	ALA	0	0.011	-0.001	33.262	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	412	LYS	1	0.805	0.879	24.398	-12.731	-12.731	0.000	0.000	0.000	0.000
261	A	413	HIS	0	-0.013	-0.033	25.772	0.543	0.543	0.000	0.000	0.000	0.000
262	A	414	ARG	1	0.752	0.857	20.170	-15.252	-15.252	0.000	0.000	0.000	0.000
263	A	415	ASP	-1	-0.830	-0.897	20.605	16.327	16.327	0.000	0.000	0.000	0.000
264	A	416	GLY	0	0.068	0.052	23.889	-0.044	-0.044	0.000	0.000	0.000	0.000
265	A	417	PRO	0	-0.025	0.004	27.605	-0.077	-0.077	0.000	0.000	0.000	0.000
266	A	418	VAL	0	0.006	0.011	30.781	0.130	0.130	0.000	0.000	0.000	0.000
267	A	419	GLY	0	0.013	-0.007	32.714	-0.192	-0.192	0.000	0.000	0.000	0.000
268	A	420	THR	0	-0.026	-0.020	36.081	0.188	0.188	0.000	0.000	0.000	0.000
269	A	421	VAL	0	0.025	0.015	36.076	-0.078	-0.078	0.000	0.000	0.000	0.000
270	A	422	SER	0	0.006	0.008	39.050	0.025	0.025	0.000	0.000	0.000	0.000
271	A	423	LEU	0	-0.019	0.000	38.145	0.047	0.047	0.000	0.000	0.000	0.000
272	A	424	ALA	0	0.053	0.035	42.770	-0.120	-0.120	0.000	0.000	0.000	0.000
273	A	425	PHE	0	-0.040	-0.023	43.803	0.130	0.130	0.000	0.000	0.000	0.000
274	A	426	ILE	0	0.006	-0.005	46.083	-0.207	-0.207	0.000	0.000	0.000	0.000
275	A	427	LYN	0	-0.019	-0.025	47.729	0.083	0.083	0.000	0.000	0.000	0.000
276	A	428	GLU	-1	-0.872	-0.906	48.404	6.185	6.185	0.000	0.000	0.000	0.000
277	A	429	TYR	0	-0.063	-0.064	47.289	-0.019	-0.019	0.000	0.000	0.000	0.000
278	A	430	GLY	0	-0.007	0.007	44.241	0.168	0.168	0.000	0.000	0.000	0.000
279	A	431	ASN	0	0.055	0.035	42.698	0.371	0.371	0.000	0.000	0.000	0.000
280	A	432	PHE	0	0.006	-0.007	40.623	-0.093	-0.093	0.000	0.000	0.000	0.000
281	A	433	VAL	0	-0.014	-0.007	42.222	0.100	0.100	0.000	0.000	0.000	0.000
282	A	434	ASN	0	-0.001	-0.003	38.506	0.085	0.085	0.000	0.000	0.000	0.000
283	A	435	LEU	0	0.004	0.005	42.074	-0.197	-0.197	0.000	0.000	0.000	0.000
284	A	436	GLU	-1	-0.992	-1.006	41.468	7.005	7.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:153:ASP)