FMO DATABASE

FMODB ID: 17KJZ

Calculation Name: 4JHR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4JHR

Chain ID: A

ChEMBL ID:

UniProt ID: Q8VDU0

Base Structure: X-ray

Registration Date: 2023-09-19

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	292
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4024783.530347
FMO2-HF: Nuclear repulsion	3909561.874624
FMO2-HF: Total energy	-115221.655723
FMO2-MP2: Total energy	-115559.159122

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:ASN)

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

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.
-26.46	-26.661	11.984	-5.887	-5.896	-0.066

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.017

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	ASP	-1	-0.789	-0.894	3.705	-1.255	0.274	0.003	-0.614	-0.918	0.001
4	A	113	GLU	-1	-0.858	-0.913	1.748	-34.691	-36.650	11.982	-5.199	-4.823	-0.067
5	A	114	ALA	0	0.003	0.005	3.954	1.689	1.918	-0.001	-0.074	-0.155	0.000
6	A	115	ILE	0	0.025	0.029	5.608	0.850	0.850	0.000	0.000	0.000	0.000
7	A	116	VAL	0	0.037	0.023	8.122	0.343	0.343	0.000	0.000	0.000	0.000
8	A	117	CYS	0	-0.080	-0.041	7.139	0.422	0.422	0.000	0.000	0.000	0.000
9	A	118	CYS	0	-0.048	-0.024	9.120	0.428	0.428	0.000	0.000	0.000	0.000
10	A	119	GLN	0	-0.035	-0.024	11.631	0.246	0.246	0.000	0.000	0.000	0.000
11	A	120	ARG	1	0.954	0.976	10.244	2.220	2.220	0.000	0.000	0.000	0.000
12	A	121	HIS	0	-0.044	-0.024	13.771	0.144	0.144	0.000	0.000	0.000	0.000
13	A	122	LEU	0	0.018	0.018	15.535	0.127	0.127	0.000	0.000	0.000	0.000
14	A	123	ASP	-1	-0.843	-0.916	16.997	-0.714	-0.714	0.000	0.000	0.000	0.000
15	A	124	ILE	0	0.025	0.011	18.090	0.061	0.061	0.000	0.000	0.000	0.000
16	A	125	SER	0	-0.077	-0.053	19.077	0.065	0.065	0.000	0.000	0.000	0.000
17	A	126	ARG	1	0.789	0.864	21.313	0.398	0.398	0.000	0.000	0.000	0.000
18	A	127	GLU	-1	-0.943	-0.962	22.555	-0.526	-0.526	0.000	0.000	0.000	0.000
19	A	128	LEU	0	-0.067	-0.042	22.763	0.038	0.038	0.000	0.000	0.000	0.000
20	A	129	ASN	0	-0.085	-0.034	25.982	0.050	0.050	0.000	0.000	0.000	0.000
21	A	130	ASP	-1	-0.831	-0.898	23.268	-0.366	-0.366	0.000	0.000	0.000	0.000
22	A	131	LYS	1	0.890	0.919	23.976	0.235	0.235	0.000	0.000	0.000	0.000
23	A	132	VAL	0	0.000	0.000	23.286	0.015	0.015	0.000	0.000	0.000	0.000
24	A	133	GLY	0	0.023	0.009	20.472	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	134	GLU	-1	-0.765	-0.869	19.430	-0.346	-0.346	0.000	0.000	0.000	0.000
26	A	135	ALA	0	0.025	0.017	20.009	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	136	ARG	1	0.858	0.935	15.875	0.399	0.399	0.000	0.000	0.000	0.000
28	A	137	ALA	0	0.011	0.011	15.465	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	138	LEU	0	0.030	0.019	15.154	-0.050	-0.050	0.000	0.000	0.000	0.000
30	A	139	TYR	0	-0.030	-0.002	16.093	0.041	0.041	0.000	0.000	0.000	0.000
31	A	140	ASN	0	-0.019	-0.026	11.989	0.196	0.196	0.000	0.000	0.000	0.000
32	A	141	LEU	0	0.026	0.009	11.490	-0.034	-0.034	0.000	0.000	0.000	0.000
33	A	142	GLY	0	0.067	0.036	12.206	0.097	0.097	0.000	0.000	0.000	0.000
34	A	143	ASN	0	-0.007	0.004	11.605	0.233	0.233	0.000	0.000	0.000	0.000
35	A	144	VAL	0	-0.040	-0.009	6.662	0.219	0.219	0.000	0.000	0.000	0.000
36	A	145	TYR	0	0.023	0.013	8.534	0.469	0.469	0.000	0.000	0.000	0.000
37	A	146	HIS	0	0.046	0.026	11.138	0.308	0.308	0.000	0.000	0.000	0.000
38	A	147	ALA	0	-0.035	-0.013	7.614	0.124	0.124	0.000	0.000	0.000	0.000
39	A	148	LYS	1	0.885	0.925	7.345	-1.210	-1.210	0.000	0.000	0.000	0.000
40	A	149	GLY	0	-0.007	0.000	8.728	0.122	0.122	0.000	0.000	0.000	0.000
41	A	150	LYS	1	0.822	0.921	11.001	-1.011	-1.011	0.000	0.000	0.000	0.000
42	A	151	SER	0	-0.084	-0.044	7.675	0.521	0.521	0.000	0.000	0.000	0.000
43	A	165	GLU	-1	-0.799	-0.879	18.641	0.450	0.450	0.000	0.000	0.000	0.000
44	A	166	ASP	-1	-0.855	-0.920	15.158	0.538	0.538	0.000	0.000	0.000	0.000
45	A	167	VAL	0	0.019	0.010	13.731	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	168	ARG	1	0.849	0.879	15.428	-0.451	-0.451	0.000	0.000	0.000	0.000
47	A	169	ASN	0	-0.068	-0.029	16.966	-0.109	-0.109	0.000	0.000	0.000	0.000
48	A	170	ALA	0	0.005	0.000	12.125	-0.063	-0.063	0.000	0.000	0.000	0.000
49	A	171	LEU	0	0.023	0.004	14.195	-0.065	-0.065	0.000	0.000	0.000	0.000
50	A	172	GLN	0	-0.052	-0.038	15.868	-0.031	-0.031	0.000	0.000	0.000	0.000
51	A	173	ALA	0	0.039	0.020	15.457	-0.054	-0.054	0.000	0.000	0.000	0.000
52	A	174	ALA	0	-0.026	-0.015	14.358	-0.077	-0.077	0.000	0.000	0.000	0.000
53	A	175	VAL	0	0.005	0.007	16.102	-0.053	-0.053	0.000	0.000	0.000	0.000
54	A	176	ASP	-1	-0.860	-0.915	19.871	0.033	0.033	0.000	0.000	0.000	0.000
55	A	177	LEU	0	-0.009	-0.003	15.282	-0.052	-0.052	0.000	0.000	0.000	0.000
56	A	178	TYR	0	-0.012	-0.046	14.719	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	179	GLU	-1	-0.883	-0.942	20.010	0.034	0.034	0.000	0.000	0.000	0.000
58	A	180	GLU	-1	-0.863	-0.909	22.003	-0.242	-0.242	0.000	0.000	0.000	0.000
59	A	181	ASN	0	-0.043	-0.035	20.201	0.020	0.020	0.000	0.000	0.000	0.000
60	A	182	LEU	0	0.007	0.018	22.357	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	183	SER	0	-0.049	-0.015	25.120	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	184	LEU	0	0.011	-0.003	23.859	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	185	VAL	0	-0.021	-0.022	23.945	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	186	THR	0	-0.057	-0.047	26.456	0.014	0.014	0.000	0.000	0.000	0.000
65	A	187	ALA	0	-0.057	-0.024	29.757	0.004	0.004	0.000	0.000	0.000	0.000
66	A	188	LEU	0	-0.066	-0.027	26.025	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	189	GLY	0	0.026	0.026	30.065	0.001	0.001	0.000	0.000	0.000	0.000
68	A	190	ASP	-1	-0.822	-0.905	25.767	-0.079	-0.079	0.000	0.000	0.000	0.000
69	A	191	ARG	1	0.835	0.869	27.905	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	192	ALA	0	0.042	0.013	26.449	0.018	0.018	0.000	0.000	0.000	0.000
71	A	193	ALA	0	-0.084	-0.043	23.651	0.015	0.015	0.000	0.000	0.000	0.000
72	A	194	GLN	0	0.059	0.037	23.920	0.025	0.025	0.000	0.000	0.000	0.000
73	A	195	GLY	0	0.022	0.023	25.687	0.019	0.019	0.000	0.000	0.000	0.000
74	A	196	ARG	1	0.818	0.897	20.316	0.104	0.104	0.000	0.000	0.000	0.000
75	A	197	ALA	0	0.020	0.019	20.824	0.027	0.027	0.000	0.000	0.000	0.000
76	A	198	PHE	0	0.047	0.011	21.950	0.029	0.029	0.000	0.000	0.000	0.000
77	A	199	GLY	0	0.012	0.006	22.543	0.025	0.025	0.000	0.000	0.000	0.000
78	A	200	ASN	0	-0.037	-0.009	16.405	0.096	0.096	0.000	0.000	0.000	0.000
79	A	201	LEU	0	0.011	0.026	19.405	0.054	0.054	0.000	0.000	0.000	0.000
80	A	202	GLY	0	0.029	0.014	21.627	0.025	0.025	0.000	0.000	0.000	0.000
81	A	203	ASN	0	-0.016	-0.029	18.743	0.017	0.017	0.000	0.000	0.000	0.000
82	A	204	THR	0	-0.015	-0.019	16.953	0.063	0.063	0.000	0.000	0.000	0.000
83	A	205	HIS	0	0.062	0.014	18.951	0.050	0.050	0.000	0.000	0.000	0.000
84	A	206	TYR	0	-0.093	-0.084	21.536	-0.016	-0.016	0.000	0.000	0.000	0.000
85	A	207	LEU	0	-0.013	-0.003	16.187	0.018	0.018	0.000	0.000	0.000	0.000
86	A	208	LEU	0	-0.042	-0.010	19.499	0.032	0.032	0.000	0.000	0.000	0.000
87	A	209	GLY	0	-0.003	0.013	21.603	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	210	ASN	0	-0.059	-0.029	24.293	-0.032	-0.032	0.000	0.000	0.000	0.000
89	A	211	PHE	0	0.049	-0.003	25.128	-0.022	-0.022	0.000	0.000	0.000	0.000
90	A	212	ARG	1	0.853	0.922	27.999	-0.210	-0.210	0.000	0.000	0.000	0.000
91	A	213	ASP	-1	-0.794	-0.889	26.767	0.151	0.151	0.000	0.000	0.000	0.000
92	A	214	ALA	0	-0.021	-0.003	25.232	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	215	VAL	0	0.008	0.010	26.371	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	216	ILE	0	-0.022	-0.006	29.759	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	217	ALA	0	-0.010	-0.001	25.552	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	218	HIS	0	0.040	0.002	22.890	-0.037	-0.037	0.000	0.000	0.000	0.000
97	A	219	GLU	-1	-0.805	-0.891	27.673	0.123	0.123	0.000	0.000	0.000	0.000
98	A	220	GLN	0	-0.019	-0.003	29.395	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	221	ARG	1	0.810	0.901	25.169	-0.117	-0.117	0.000	0.000	0.000	0.000
100	A	222	LEU	0	0.001	0.014	28.457	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	223	LEU	0	-0.046	-0.014	31.415	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	224	ILE	0	0.032	0.011	28.774	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	225	ALA	0	-0.084	-0.031	29.890	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	226	LYS	1	0.835	0.885	31.471	-0.097	-0.097	0.000	0.000	0.000	0.000
105	A	227	GLU	-1	-0.827	-0.872	33.830	0.019	0.019	0.000	0.000	0.000	0.000
106	A	228	PHE	0	-0.034	-0.014	30.204	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	229	GLY	0	-0.005	0.011	33.478	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	230	ASP	-1	-0.805	-0.889	28.153	0.114	0.114	0.000	0.000	0.000	0.000
109	A	231	LYS	1	0.894	0.916	31.179	-0.087	-0.087	0.000	0.000	0.000	0.000
110	A	232	ALA	0	0.018	0.024	27.790	0.011	0.011	0.000	0.000	0.000	0.000
111	A	233	ALA	0	0.024	0.004	26.705	0.021	0.021	0.000	0.000	0.000	0.000
112	A	234	GLU	-1	-0.803	-0.860	27.750	0.116	0.116	0.000	0.000	0.000	0.000
113	A	235	ARG	1	0.850	0.916	26.054	-0.267	-0.267	0.000	0.000	0.000	0.000
114	A	236	ARG	0	0.015	-0.001	23.236	-0.026	-0.026	0.000	0.000	0.000	0.000
115	A	237	ALA	0	0.005	0.016	27.145	0.017	0.017	0.000	0.000	0.000	0.000
116	A	238	TYR	0	-0.015	-0.045	28.267	0.004	0.004	0.000	0.000	0.000	0.000
117	A	239	SER	0	-0.007	0.005	27.232	0.001	0.001	0.000	0.000	0.000	0.000
118	A	240	ASN	0	-0.027	-0.013	23.674	0.031	0.031	0.000	0.000	0.000	0.000
119	A	241	LEU	0	-0.033	-0.007	26.729	0.010	0.010	0.000	0.000	0.000	0.000
120	A	242	GLY	0	0.032	0.012	29.924	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	243	ASN	0	0.034	0.032	25.042	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	244	ALA	0	0.007	0.008	27.603	0.008	0.008	0.000	0.000	0.000	0.000
123	A	245	TYR	0	-0.012	-0.019	28.917	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	246	ILE	0	-0.051	-0.013	30.790	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	247	PHE	0	-0.015	-0.012	25.970	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	248	LEU	0	-0.074	-0.025	30.449	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	249	GLY	0	-0.013	0.002	33.199	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	250	GLU	-1	-0.925	-0.947	35.627	0.140	0.140	0.000	0.000	0.000	0.000
129	A	251	PHE	0	-0.011	-0.022	34.744	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	252	GLU	-1	-0.766	-0.856	37.594	0.150	0.150	0.000	0.000	0.000	0.000
131	A	253	THR	0	0.000	0.000	37.203	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	254	ALA	0	0.045	0.018	33.952	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	255	SER	0	-0.009	-0.022	35.446	0.002	0.002	0.000	0.000	0.000	0.000
134	A	256	GLU	-1	-0.848	-0.910	37.936	0.123	0.123	0.000	0.000	0.000	0.000
135	A	257	TYR	0	-0.068	-0.048	33.427	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	258	TYR	0	0.027	-0.027	29.496	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	259	LYS	1	0.850	0.918	34.800	-0.143	-0.143	0.000	0.000	0.000	0.000
138	A	260	LYS	1	0.843	0.922	36.272	-0.128	-0.128	0.000	0.000	0.000	0.000
139	A	261	THR	0	0.005	-0.017	30.850	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	262	LEU	0	0.020	0.020	33.629	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	263	LEU	0	-0.068	-0.031	35.858	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	264	LEU	0	-0.015	-0.015	33.992	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	265	ALA	0	0.039	0.038	33.110	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	266	ARG	1	0.858	0.910	34.200	-0.164	-0.164	0.000	0.000	0.000	0.000
145	A	267	GLN	0	0.005	0.008	37.668	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	268	LEU	0	-0.042	-0.021	31.004	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	269	LYS	1	0.826	0.908	35.001	-0.126	-0.126	0.000	0.000	0.000	0.000
148	A	270	ASP	-1	-0.839	-0.906	29.119	0.251	0.251	0.000	0.000	0.000	0.000
149	A	271	ARG	1	0.794	0.830	32.645	-0.173	-0.173	0.000	0.000	0.000	0.000
150	A	272	ALA	0	0.025	0.023	28.805	0.002	0.002	0.000	0.000	0.000	0.000
151	A	273	VAL	0	0.063	0.018	27.906	0.005	0.005	0.000	0.000	0.000	0.000
152	A	274	GLU	-1	-0.818	-0.866	30.386	0.168	0.168	0.000	0.000	0.000	0.000
153	A	275	ALA	0	0.016	0.020	32.256	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	276	GLN	0	0.037	0.017	25.121	-0.026	-0.026	0.000	0.000	0.000	0.000
155	A	277	SER	0	-0.034	-0.040	30.657	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	278	CYS	0	-0.105	-0.047	32.970	-0.014	-0.014	0.000	0.000	0.000	0.000
157	A	279	TYR	0	0.007	-0.016	30.863	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	280	SER	0	0.016	0.015	30.171	0.001	0.001	0.000	0.000	0.000	0.000
159	A	281	LEU	0	-0.055	-0.008	32.721	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	282	GLY	0	0.041	0.028	36.273	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	283	ASN	0	-0.041	-0.029	31.658	0.001	0.001	0.000	0.000	0.000	0.000
162	A	284	THR	0	0.007	-0.023	34.939	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	285	TYR	0	-0.058	-0.068	36.618	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	286	THR	0	-0.009	-0.016	37.611	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	287	LEU	0	-0.077	-0.030	33.937	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	288	LEU	0	-0.060	-0.025	38.633	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	289	GLN	0	-0.036	-0.010	41.788	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	290	ASP	-1	-0.794	-0.863	43.317	0.139	0.139	0.000	0.000	0.000	0.000
169	A	291	TYR	0	0.087	0.016	41.719	0.010	0.010	0.000	0.000	0.000	0.000
170	A	292	GLU	-1	-0.873	-0.934	44.172	0.149	0.149	0.000	0.000	0.000	0.000
171	A	293	LYS	1	0.808	0.890	43.372	-0.143	-0.143	0.000	0.000	0.000	0.000
172	A	294	ALA	0	-0.034	-0.001	39.927	0.005	0.005	0.000	0.000	0.000	0.000
173	A	295	ILE	0	0.028	0.012	40.318	0.009	0.009	0.000	0.000	0.000	0.000
174	A	296	ASP	-1	-0.796	-0.875	42.174	0.154	0.154	0.000	0.000	0.000	0.000
175	A	297	TYR	0	-0.035	-0.023	38.435	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	298	HIS	0	0.044	0.012	33.907	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	299	LEU	0	-0.024	-0.001	38.323	0.007	0.007	0.000	0.000	0.000	0.000
178	A	300	LYS	1	0.735	0.844	39.343	-0.155	-0.155	0.000	0.000	0.000	0.000
179	A	301	HIS	0	-0.033	-0.014	31.464	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	302	LEU	0	0.010	0.011	36.110	0.006	0.006	0.000	0.000	0.000	0.000
181	A	303	ALA	0	0.004	0.000	37.649	0.003	0.003	0.000	0.000	0.000	0.000
182	A	304	ILE	0	0.000	0.003	34.487	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	305	ALA	0	-0.003	0.005	33.616	0.006	0.006	0.000	0.000	0.000	0.000
184	A	306	GLN	0	-0.037	-0.031	34.566	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	307	GLU	-1	-0.853	-0.876	37.320	0.179	0.179	0.000	0.000	0.000	0.000
186	A	308	LEU	0	-0.047	-0.029	30.348	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	309	LYS	1	0.840	0.911	33.036	-0.219	-0.219	0.000	0.000	0.000	0.000
188	A	310	ASP	-1	-0.763	-0.851	28.998	0.398	0.398	0.000	0.000	0.000	0.000
189	A	311	ARG	1	0.823	0.887	30.929	-0.282	-0.282	0.000	0.000	0.000	0.000
190	A	312	ILE	0	0.062	0.029	25.365	-0.013	-0.013	0.000	0.000	0.000	0.000
191	A	313	GLY	0	0.029	0.016	29.585	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	314	GLU	-1	-0.830	-0.908	30.972	0.241	0.241	0.000	0.000	0.000	0.000
193	A	315	GLY	0	0.041	0.030	32.717	-0.012	-0.012	0.000	0.000	0.000	0.000
194	A	316	ARG	1	0.781	0.848	25.211	-0.497	-0.497	0.000	0.000	0.000	0.000
195	A	317	ALA	0	-0.012	-0.002	32.079	-0.013	-0.013	0.000	0.000	0.000	0.000
196	A	318	CYS	0	-0.066	-0.029	35.328	-0.019	-0.019	0.000	0.000	0.000	0.000
197	A	319	TRP	0	0.069	0.037	33.932	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	320	SER	0	-0.019	-0.012	34.256	-0.011	-0.011	0.000	0.000	0.000	0.000
199	A	321	LEU	0	-0.028	-0.010	36.810	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	322	GLY	0	0.052	0.031	39.913	-0.012	-0.012	0.000	0.000	0.000	0.000
201	A	323	ASN	0	-0.052	-0.015	38.617	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	324	ALA	0	0.050	0.020	40.588	-0.010	-0.010	0.000	0.000	0.000	0.000
203	A	325	TYR	0	0.014	-0.017	42.243	-0.014	-0.014	0.000	0.000	0.000	0.000
204	A	326	THR	0	-0.042	-0.037	43.551	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	327	ALA	0	-0.064	-0.019	43.438	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	328	LEU	0	-0.032	-0.004	45.510	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	329	GLY	0	-0.016	-0.004	48.415	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	330	ASN	0	-0.022	-0.005	48.638	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	331	HIS	0	0.015	-0.029	48.453	0.005	0.005	0.000	0.000	0.000	0.000
210	A	332	ASP	-1	-0.891	-0.925	48.701	0.143	0.143	0.000	0.000	0.000	0.000
211	A	333	GLN	0	-0.002	-0.010	46.610	0.006	0.006	0.000	0.000	0.000	0.000
212	A	334	ALA	0	-0.018	-0.001	44.476	0.009	0.009	0.000	0.000	0.000	0.000
213	A	335	MET	0	-0.007	-0.008	43.804	0.011	0.011	0.000	0.000	0.000	0.000
214	A	336	HIS	0	-0.013	0.015	44.437	0.008	0.008	0.000	0.000	0.000	0.000
215	A	337	PHE	0	-0.001	-0.016	40.918	0.005	0.005	0.000	0.000	0.000	0.000
216	A	338	ALA	0	0.023	0.012	39.996	0.015	0.015	0.000	0.000	0.000	0.000
217	A	339	GLU	-1	-0.896	-0.957	39.753	0.228	0.228	0.000	0.000	0.000	0.000
218	A	340	LYS	1	0.757	0.862	40.071	-0.196	-0.196	0.000	0.000	0.000	0.000
219	A	341	HIS	0	0.013	-0.001	33.522	0.003	0.003	0.000	0.000	0.000	0.000
220	A	342	LEU	0	-0.013	0.005	35.738	0.021	0.021	0.000	0.000	0.000	0.000
221	A	343	GLU	-1	-0.848	-0.917	36.778	0.225	0.225	0.000	0.000	0.000	0.000
222	A	344	ILE	0	-0.019	-0.003	32.364	0.006	0.006	0.000	0.000	0.000	0.000
223	A	345	SER	0	-0.034	-0.049	32.089	0.019	0.019	0.000	0.000	0.000	0.000
224	A	346	ARG	1	0.797	0.876	31.846	-0.264	-0.264	0.000	0.000	0.000	0.000
225	A	347	GLU	-1	-0.790	-0.862	32.391	0.305	0.305	0.000	0.000	0.000	0.000
226	A	348	VAL	0	-0.014	-0.022	27.933	0.017	0.017	0.000	0.000	0.000	0.000
227	A	349	GLY	0	-0.028	-0.008	27.375	0.042	0.042	0.000	0.000	0.000	0.000
228	A	350	ASP	-1	-0.932	-0.962	28.047	0.375	0.375	0.000	0.000	0.000	0.000
229	A	351	LEU	0	-0.076	-0.022	25.772	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	352	GLU	-1	-0.904	-0.956	23.481	0.545	0.545	0.000	0.000	0.000	0.000
231	A	353	VAL	0	-0.077	-0.040	20.324	0.083	0.083	0.000	0.000	0.000	0.000
232	A	354	LEU	0	0.011	0.021	21.298	-0.076	-0.076	0.000	0.000	0.000	0.000
233	A	355	PHE	0	-0.018	-0.013	20.722	0.063	0.063	0.000	0.000	0.000	0.000
234	A	356	GLN	0	-0.022	-0.037	18.632	0.000	0.000	0.000	0.000	0.000	0.000
235	A	357	GLY	0	0.030	0.033	15.668	0.034	0.034	0.000	0.000	0.000	0.000
236	A	358	PRO	0	-0.035	0.002	15.474	0.110	0.110	0.000	0.000	0.000	0.000
237	A	586	PRO	0	0.018	0.015	14.153	-0.075	-0.075	0.000	0.000	0.000	0.000
238	A	587	ASP	-1	-0.838	-0.934	17.059	0.547	0.547	0.000	0.000	0.000	0.000
239	A	588	GLU	-1	-0.969	-0.981	15.325	1.341	1.341	0.000	0.000	0.000	0.000
240	A	589	ASP	-1	-0.815	-0.891	19.612	0.526	0.526	0.000	0.000	0.000	0.000
241	A	590	PHE	0	-0.008	-0.018	19.902	-0.049	-0.049	0.000	0.000	0.000	0.000
242	A	591	PHE	0	0.027	0.019	24.916	-0.048	-0.048	0.000	0.000	0.000	0.000
243	A	592	ASP	-1	-0.817	-0.894	27.991	0.372	0.372	0.000	0.000	0.000	0.000
244	A	593	ILE	0	0.012	0.018	26.496	-0.019	-0.019	0.000	0.000	0.000	0.000
245	A	594	LEU	0	-0.021	-0.018	26.776	-0.034	-0.034	0.000	0.000	0.000	0.000
246	A	595	VAL	0	-0.039	-0.010	30.629	-0.027	-0.027	0.000	0.000	0.000	0.000
247	A	596	LYS	1	0.805	0.920	33.090	-0.326	-0.326	0.000	0.000	0.000	0.000
248	A	597	CYS	0	0.063	0.019	33.210	0.009	0.009	0.000	0.000	0.000	0.000
249	A	598	GLN	0	-0.057	-0.025	35.301	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	599	GLY	0	-0.028	-0.010	38.972	-0.013	-0.013	0.000	0.000	0.000	0.000
251	A	600	SER	0	0.005	-0.012	39.575	0.009	0.009	0.000	0.000	0.000	0.000
252	A	601	ARG	1	0.899	0.944	41.308	-0.208	-0.208	0.000	0.000	0.000	0.000
253	A	602	LEU	0	0.064	0.034	35.970	0.003	0.003	0.000	0.000	0.000	0.000
254	A	603	ASP	-1	-0.936	-0.956	36.113	0.280	0.280	0.000	0.000	0.000	0.000
255	A	604	ASP	-1	-0.838	-0.907	36.388	0.286	0.286	0.000	0.000	0.000	0.000
256	A	605	GLN	0	-0.037	-0.018	31.648	0.022	0.022	0.000	0.000	0.000	0.000
257	A	606	ARG	1	0.784	0.893	30.531	-0.347	-0.347	0.000	0.000	0.000	0.000
258	A	607	CYS	0	-0.007	-0.032	23.886	0.017	0.017	0.000	0.000	0.000	0.000
259	A	608	ALA	0	0.044	0.058	23.420	-0.014	-0.014	0.000	0.000	0.000	0.000
260	A	609	PRO	0	0.039	0.026	20.434	0.045	0.045	0.000	0.000	0.000	0.000
261	A	610	PRO	0	0.052	-0.005	15.982	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	611	SER	0	-0.066	-0.040	17.453	0.063	0.063	0.000	0.000	0.000	0.000
263	A	612	ALA	0	-0.013	-0.016	18.367	-0.046	-0.046	0.000	0.000	0.000	0.000
264	A	613	ALA	0	0.006	0.026	19.288	-0.067	-0.067	0.000	0.000	0.000	0.000
265	A	614	THR	0	-0.047	-0.023	18.122	0.069	0.069	0.000	0.000	0.000	0.000
266	A	615	LYS	1	0.882	0.952	20.604	-0.636	-0.636	0.000	0.000	0.000	0.000
267	A	616	GLY	0	0.012	0.007	22.910	0.007	0.007	0.000	0.000	0.000	0.000
268	A	617	PRO	0	-0.028	-0.032	25.721	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	618	THR	0	-0.055	-0.059	26.660	-0.020	-0.020	0.000	0.000	0.000	0.000
270	A	619	VAL	0	0.002	0.007	25.868	-0.022	-0.022	0.000	0.000	0.000	0.000
271	A	620	PRO	0	-0.004	0.012	26.054	0.014	0.014	0.000	0.000	0.000	0.000
272	A	621	ASP	-1	-0.830	-0.900	22.504	0.455	0.455	0.000	0.000	0.000	0.000
273	A	622	GLU	-1	-0.843	-0.885	22.754	0.534	0.534	0.000	0.000	0.000	0.000
274	A	623	ASP	-1	-0.729	-0.852	25.262	0.335	0.335	0.000	0.000	0.000	0.000
275	A	624	PHE	0	0.024	0.002	27.975	0.012	0.012	0.000	0.000	0.000	0.000
276	A	625	PHE	0	0.013	0.005	26.753	-0.029	-0.029	0.000	0.000	0.000	0.000
277	A	626	SER	0	0.040	0.033	27.879	-0.027	-0.027	0.000	0.000	0.000	0.000
278	A	627	LEU	0	0.032	0.017	29.750	-0.018	-0.018	0.000	0.000	0.000	0.000
279	A	628	ILE	0	-0.001	0.019	32.786	-0.022	-0.022	0.000	0.000	0.000	0.000
280	A	629	LEU	0	0.022	0.026	32.772	-0.019	-0.019	0.000	0.000	0.000	0.000
281	A	630	ARG	1	0.860	0.929	33.935	-0.262	-0.262	0.000	0.000	0.000	0.000
282	A	631	SER	0	0.024	-0.006	35.847	-0.020	-0.020	0.000	0.000	0.000	0.000
283	A	632	GLN	0	-0.028	-0.008	38.206	-0.018	-0.018	0.000	0.000	0.000	0.000
284	A	633	ALA	0	0.012	0.010	38.529	-0.011	-0.011	0.000	0.000	0.000	0.000
285	A	634	LYS	1	0.810	0.893	39.343	-0.191	-0.191	0.000	0.000	0.000	0.000
286	A	635	ARG	1	0.916	0.949	39.722	-0.206	-0.206	0.000	0.000	0.000	0.000
287	A	636	MET	0	0.007	0.014	42.538	-0.011	-0.011	0.000	0.000	0.000	0.000
288	A	637	ASP	-1	-0.859	-0.944	41.647	0.197	0.197	0.000	0.000	0.000	0.000
289	A	638	GLU	-1	-0.896	-0.932	43.964	0.164	0.164	0.000	0.000	0.000	0.000
290	A	639	GLN	0	-0.057	-0.037	47.251	-0.012	-0.012	0.000	0.000	0.000	0.000
291	A	640	ARG	1	0.827	0.913	44.597	-0.180	-0.180	0.000	0.000	0.000	0.000
292	A	641	VAL	0	-0.015	0.007	50.304	-0.006	-0.006	0.000	0.000	0.000	0.000

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