FMO DATABASE

FMODB ID: 76Y7K

Calculation Name: 5IC8-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5IC8

Chain ID: C

ChEMBL ID:

UniProt ID: G0S387

Base Structure: X-ray

Registration Date: 2023-09-22

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	275
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3575779.48942
FMO2-HF: Nuclear repulsion	3466429.159754
FMO2-HF: Total energy	-109350.329666
FMO2-MP2: Total energy	-109667.223152

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(C:86:HIS)

Summations of interaction energy for fragment #1(C:86:HIS)

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.
-15.311	-7.427	3.142	-4.036	-6.988	-0.02

Interaction energy analysis for fragmet #1(C:86:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.088 / q_NPA : 0.037

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	C	88	SER	0	0.048	0.009	3.326	-1.402	0.356	-0.002	-0.778	-0.977	0.002
4	C	89	GLN	0	0.037	0.036	2.488	-8.729	-3.789	3.125	-2.921	-5.144	-0.023
5	C	90	ALA	0	-0.002	0.009	3.535	-0.168	0.556	0.020	-0.256	-0.488	0.001
6	C	91	ARG	1	0.981	0.985	5.211	0.339	0.511	-0.001	-0.013	-0.157	0.000
7	C	92	THR	0	0.023	0.005	7.960	0.067	0.067	0.000	0.000	0.000	0.000
8	C	93	PHE	0	-0.022	-0.029	4.290	-0.277	0.013	0.000	-0.068	-0.222	0.000
9	C	94	GLY	0	0.046	0.029	8.971	-0.108	-0.108	0.000	0.000	0.000	0.000
10	C	95	ILE	0	-0.029	-0.005	10.734	-0.059	-0.059	0.000	0.000	0.000	0.000
11	C	96	PHE	0	0.061	0.029	12.129	-0.016	-0.016	0.000	0.000	0.000	0.000
12	C	97	GLU	-1	-0.771	-0.827	11.813	0.601	0.601	0.000	0.000	0.000	0.000
13	C	98	ARG	1	0.932	0.948	13.945	-0.029	-0.029	0.000	0.000	0.000	0.000
14	C	99	ALA	0	0.013	0.021	16.532	-0.020	-0.020	0.000	0.000	0.000	0.000
15	C	100	VAL	0	-0.006	-0.014	16.344	-0.015	-0.015	0.000	0.000	0.000	0.000
16	C	101	LEU	0	-0.035	-0.011	17.868	-0.010	-0.010	0.000	0.000	0.000	0.000
17	C	102	LYS	1	0.920	0.970	19.712	-0.073	-0.073	0.000	0.000	0.000	0.000
18	C	103	HIS	0	0.017	0.005	21.916	-0.013	-0.013	0.000	0.000	0.000	0.000
19	C	104	PRO	0	0.037	0.030	22.230	0.015	0.015	0.000	0.000	0.000	0.000
20	C	105	GLY	0	0.048	0.018	23.222	0.014	0.014	0.000	0.000	0.000	0.000
21	C	106	SER	0	-0.014	-0.021	23.406	0.001	0.001	0.000	0.000	0.000	0.000
22	C	107	ILE	0	0.022	0.003	22.958	0.030	0.030	0.000	0.000	0.000	0.000
23	C	108	GLU	-1	-0.807	-0.893	22.633	0.183	0.183	0.000	0.000	0.000	0.000
24	C	109	LEU	0	-0.001	0.009	18.871	0.024	0.024	0.000	0.000	0.000	0.000
25	C	110	TRP	0	-0.023	-0.035	16.948	0.086	0.086	0.000	0.000	0.000	0.000
26	C	111	LEU	0	-0.022	-0.009	17.866	0.073	0.073	0.000	0.000	0.000	0.000
27	C	112	ALA	0	0.069	0.038	17.985	0.043	0.043	0.000	0.000	0.000	0.000
28	C	113	TYR	0	-0.068	-0.048	10.627	0.187	0.187	0.000	0.000	0.000	0.000
29	C	114	LEU	0	-0.028	-0.034	13.263	0.180	0.180	0.000	0.000	0.000	0.000
30	C	115	GLU	-1	-0.916	-0.952	14.482	0.349	0.349	0.000	0.000	0.000	0.000
31	C	116	PHE	0	0.061	0.019	7.408	0.103	0.103	0.000	0.000	0.000	0.000
32	C	117	ALA	0	-0.028	-0.027	9.618	0.179	0.179	0.000	0.000	0.000	0.000
33	C	118	ALA	0	-0.087	-0.043	10.149	0.222	0.222	0.000	0.000	0.000	0.000
34	C	119	GLN	0	0.013	0.019	9.313	0.002	0.002	0.000	0.000	0.000	0.000
35	C	120	VAL	0	-0.050	-0.025	5.871	-0.040	-0.040	0.000	0.000	0.000	0.000
36	C	121	LYS	1	0.971	0.986	6.563	-0.007	-0.007	0.000	0.000	0.000	0.000
37	C	122	ALA	0	0.070	0.061	6.318	0.120	0.120	0.000	0.000	0.000	0.000
38	C	123	THR	0	-0.012	-0.033	8.081	-0.280	-0.280	0.000	0.000	0.000	0.000
39	C	124	LYS	1	0.977	0.981	9.526	-1.358	-1.358	0.000	0.000	0.000	0.000
40	C	125	ARG	1	0.823	0.910	6.399	-1.659	-1.659	0.000	0.000	0.000	0.000
41	C	126	TRP	0	0.064	0.017	10.452	-0.251	-0.251	0.000	0.000	0.000	0.000
42	C	127	ARG	1	0.867	0.926	12.957	-0.752	-0.752	0.000	0.000	0.000	0.000
43	C	128	ARG	1	0.996	1.007	9.623	-1.106	-1.106	0.000	0.000	0.000	0.000
44	C	129	ILE	0	-0.034	-0.008	11.451	-0.077	-0.077	0.000	0.000	0.000	0.000
45	C	130	MET	0	-0.001	0.026	15.651	-0.078	-0.078	0.000	0.000	0.000	0.000
46	C	131	THR	0	-0.018	-0.017	18.394	-0.067	-0.067	0.000	0.000	0.000	0.000
47	C	132	ARG	1	0.817	0.886	13.971	-0.538	-0.538	0.000	0.000	0.000	0.000
48	C	133	ALA	0	0.043	0.028	19.696	-0.039	-0.039	0.000	0.000	0.000	0.000
49	C	134	LEU	0	0.031	0.002	21.494	-0.034	-0.034	0.000	0.000	0.000	0.000
50	C	135	ARG	1	0.902	0.950	23.032	-0.213	-0.213	0.000	0.000	0.000	0.000
51	C	136	LEU	0	-0.043	-0.018	22.217	-0.020	-0.020	0.000	0.000	0.000	0.000
52	C	137	HIS	0	-0.002	0.013	24.192	-0.023	-0.023	0.000	0.000	0.000	0.000
53	C	138	PRO	0	0.009	0.005	27.351	0.004	0.004	0.000	0.000	0.000	0.000
54	C	139	MET	0	-0.006	-0.005	29.022	-0.005	-0.005	0.000	0.000	0.000	0.000
55	C	140	ASN	0	0.062	0.034	26.837	0.008	0.008	0.000	0.000	0.000	0.000
56	C	141	ALA	0	0.070	0.034	28.403	0.016	0.016	0.000	0.000	0.000	0.000
57	C	142	SER	0	0.011	0.019	26.200	0.007	0.007	0.000	0.000	0.000	0.000
58	C	143	LEU	0	-0.002	0.004	21.713	0.024	0.024	0.000	0.000	0.000	0.000
59	C	144	TRP	0	-0.017	-0.016	23.954	0.033	0.033	0.000	0.000	0.000	0.000
60	C	145	THR	0	-0.012	-0.025	26.294	0.010	0.010	0.000	0.000	0.000	0.000
61	C	146	LEU	0	-0.018	0.014	19.143	0.011	0.011	0.000	0.000	0.000	0.000
62	C	147	ALA	0	0.002	-0.013	21.868	0.024	0.024	0.000	0.000	0.000	0.000
63	C	148	GLY	0	0.010	0.013	22.897	0.008	0.008	0.000	0.000	0.000	0.000
64	C	149	ARG	1	0.843	0.887	24.787	-0.162	-0.162	0.000	0.000	0.000	0.000
65	C	150	ARG	1	0.912	0.979	14.045	-0.653	-0.653	0.000	0.000	0.000	0.000
66	C	151	ALA	0	-0.032	-0.006	21.892	0.009	0.009	0.000	0.000	0.000	0.000
67	C	152	ALA	0	0.068	0.022	23.611	-0.007	-0.007	0.000	0.000	0.000	0.000
68	C	153	GLN	0	-0.019	0.010	21.793	-0.022	-0.022	0.000	0.000	0.000	0.000
69	C	154	ASN	0	-0.116	-0.080	18.896	0.012	0.012	0.000	0.000	0.000	0.000
70	C	155	GLY	0	0.055	0.042	22.320	-0.006	-0.006	0.000	0.000	0.000	0.000
71	C	156	ASP	-1	-0.852	-0.916	25.060	0.213	0.213	0.000	0.000	0.000	0.000
72	C	157	MET	0	0.018	0.002	26.713	0.016	0.016	0.000	0.000	0.000	0.000
73	C	158	GLN	0	0.042	0.034	29.547	-0.013	-0.013	0.000	0.000	0.000	0.000
74	C	159	ARG	1	0.853	0.906	23.295	-0.307	-0.307	0.000	0.000	0.000	0.000
75	C	160	ALA	0	-0.034	-0.006	27.200	0.004	0.004	0.000	0.000	0.000	0.000
76	C	161	ARG	1	0.823	0.891	28.026	-0.137	-0.137	0.000	0.000	0.000	0.000
77	C	162	ALA	0	0.012	0.018	29.241	-0.006	-0.006	0.000	0.000	0.000	0.000
78	C	163	HIS	0	-0.045	-0.033	23.411	-0.014	-0.014	0.000	0.000	0.000	0.000
79	C	164	PHE	0	0.029	0.004	28.385	-0.001	-0.001	0.000	0.000	0.000	0.000
80	C	165	LEU	0	0.007	0.011	31.128	-0.008	-0.008	0.000	0.000	0.000	0.000
81	C	166	ARG	1	0.766	0.867	28.380	-0.204	-0.204	0.000	0.000	0.000	0.000
82	C	167	GLY	0	0.063	0.009	30.535	-0.005	-0.005	0.000	0.000	0.000	0.000
83	C	168	CYS	0	-0.048	-0.036	31.211	-0.008	-0.008	0.000	0.000	0.000	0.000
84	C	169	ARG	1	0.742	0.846	34.777	-0.132	-0.132	0.000	0.000	0.000	0.000
85	C	170	PHE	0	0.022	0.013	31.278	-0.007	-0.007	0.000	0.000	0.000	0.000
86	C	171	CYS	0	-0.041	-0.013	31.983	-0.005	-0.005	0.000	0.000	0.000	0.000
87	C	172	THR	0	0.003	-0.005	34.727	-0.005	-0.005	0.000	0.000	0.000	0.000
88	C	173	ARG	1	0.889	0.942	37.261	-0.107	-0.107	0.000	0.000	0.000	0.000
89	C	174	GLU	-1	-0.837	-0.890	33.447	0.122	0.122	0.000	0.000	0.000	0.000
90	C	175	PRO	0	0.027	0.012	36.833	0.005	0.005	0.000	0.000	0.000	0.000
91	C	176	THR	0	-0.019	-0.038	32.111	0.001	0.001	0.000	0.000	0.000	0.000
92	C	177	LEU	0	-0.005	-0.005	29.966	0.005	0.005	0.000	0.000	0.000	0.000
93	C	178	TRP	0	0.053	0.013	33.000	0.004	0.004	0.000	0.000	0.000	0.000
94	C	179	LEU	0	-0.024	0.007	35.836	-0.001	-0.001	0.000	0.000	0.000	0.000
95	C	180	GLU	-1	-0.779	-0.882	29.594	0.147	0.147	0.000	0.000	0.000	0.000
96	C	181	TYR	0	-0.071	-0.041	32.116	0.006	0.006	0.000	0.000	0.000	0.000
97	C	182	ALA	0	0.007	0.000	33.445	-0.001	-0.001	0.000	0.000	0.000	0.000
98	C	183	ARG	1	0.893	0.930	29.741	-0.129	-0.129	0.000	0.000	0.000	0.000
99	C	184	CYS	0	-0.034	-0.011	29.614	0.006	0.006	0.000	0.000	0.000	0.000
100	C	185	GLU	-1	-0.791	-0.881	31.906	0.129	0.129	0.000	0.000	0.000	0.000
101	C	186	MET	0	0.022	0.022	34.851	-0.004	-0.004	0.000	0.000	0.000	0.000
102	C	187	ASP	-1	-0.831	-0.913	30.380	0.130	0.130	0.000	0.000	0.000	0.000
103	C	188	TRP	0	0.012	-0.004	31.418	-0.002	-0.002	0.000	0.000	0.000	0.000
104	C	189	LEU	0	0.000	-0.007	32.943	-0.004	-0.004	0.000	0.000	0.000	0.000
105	C	190	ALA	0	0.032	0.011	34.280	-0.005	-0.005	0.000	0.000	0.000	0.000
106	C	191	ARG	1	0.826	0.906	25.793	-0.157	-0.157	0.000	0.000	0.000	0.000
107	C	192	MET	0	-0.060	-0.030	33.344	0.001	0.001	0.000	0.000	0.000	0.000
108	C	193	GLU	-1	-0.790	-0.885	36.131	0.064	0.064	0.000	0.000	0.000	0.000
109	C	194	ALA	0	-0.055	-0.003	34.719	-0.005	-0.005	0.000	0.000	0.000	0.000
110	C	237	ASP	-1	-0.749	-0.860	19.314	0.434	0.434	0.000	0.000	0.000	0.000
111	C	238	GLY	0	-0.003	0.002	16.829	-0.023	-0.023	0.000	0.000	0.000	0.000
112	C	239	LEU	0	-0.064	-0.050	17.527	0.059	0.059	0.000	0.000	0.000	0.000
113	C	240	ILE	0	0.010	0.012	19.775	-0.032	-0.032	0.000	0.000	0.000	0.000
114	C	241	LEU	0	0.021	0.014	22.819	-0.004	-0.004	0.000	0.000	0.000	0.000
115	C	242	PRO	0	-0.012	0.005	25.109	-0.013	-0.013	0.000	0.000	0.000	0.000
116	C	243	ASP	-1	-0.747	-0.882	27.859	0.164	0.164	0.000	0.000	0.000	0.000
117	C	244	PRO	0	-0.026	-0.008	30.999	-0.006	-0.006	0.000	0.000	0.000	0.000
118	C	245	ASP	-1	-0.792	-0.851	34.382	0.108	0.108	0.000	0.000	0.000	0.000
119	C	246	ALA	0	-0.020	0.002	33.754	-0.002	-0.002	0.000	0.000	0.000	0.000
120	C	247	GLU	-1	-0.837	-0.918	35.562	0.080	0.080	0.000	0.000	0.000	0.000
121	C	248	GLY	0	0.005	0.006	39.050	0.001	0.001	0.000	0.000	0.000	0.000
122	C	249	THR	0	-0.040	-0.031	42.713	-0.003	-0.003	0.000	0.000	0.000	0.000
123	C	250	ASP	-1	-0.882	-0.961	42.153	0.092	0.092	0.000	0.000	0.000	0.000
124	C	251	GLY	0	0.029	0.020	41.322	0.004	0.004	0.000	0.000	0.000	0.000
125	C	252	THR	0	-0.013	0.002	38.696	0.000	0.000	0.000	0.000	0.000	0.000
126	C	253	LYS	1	0.800	0.900	37.517	-0.101	-0.101	0.000	0.000	0.000	0.000
127	C	254	LYS	1	0.840	0.916	35.924	-0.084	-0.084	0.000	0.000	0.000	0.000
128	C	255	ALA	0	-0.003	0.006	35.536	0.000	0.000	0.000	0.000	0.000	0.000
129	C	256	ALA	0	0.088	0.053	37.654	-0.003	-0.003	0.000	0.000	0.000	0.000
130	C	257	LYS	1	1.013	1.012	39.029	-0.073	-0.073	0.000	0.000	0.000	0.000
131	C	258	PRO	0	-0.004	-0.010	38.267	0.003	0.003	0.000	0.000	0.000	0.000
132	C	259	VAL	0	0.004	0.001	37.512	-0.006	-0.006	0.000	0.000	0.000	0.000
133	C	260	PHE	0	-0.034	-0.017	38.394	-0.005	-0.005	0.000	0.000	0.000	0.000
134	C	261	ASP	-1	-0.848	-0.928	41.249	0.085	0.085	0.000	0.000	0.000	0.000
135	C	262	ALA	0	0.052	0.021	42.158	0.002	0.002	0.000	0.000	0.000	0.000
136	C	263	GLU	-1	-0.861	-0.914	43.164	0.066	0.066	0.000	0.000	0.000	0.000
137	C	264	GLN	0	-0.011	-0.018	44.230	0.002	0.002	0.000	0.000	0.000	0.000
138	C	265	THR	0	-0.047	-0.032	39.071	-0.001	-0.001	0.000	0.000	0.000	0.000
139	C	266	LYS	1	1.007	1.026	41.650	-0.080	-0.080	0.000	0.000	0.000	0.000
140	C	267	LYS	1	0.827	0.889	43.715	-0.069	-0.069	0.000	0.000	0.000	0.000
141	C	268	LEU	0	-0.031	-0.014	41.398	-0.002	-0.002	0.000	0.000	0.000	0.000
142	C	269	GLU	-1	-0.913	-0.960	39.097	0.104	0.104	0.000	0.000	0.000	0.000
143	C	270	GLN	0	-0.039	-0.024	41.399	0.000	0.000	0.000	0.000	0.000	0.000
144	C	271	SER	0	-0.015	0.011	43.694	-0.006	-0.006	0.000	0.000	0.000	0.000
145	C	272	PRO	0	0.032	0.018	43.405	0.003	0.003	0.000	0.000	0.000	0.000
146	C	273	ALA	0	0.047	0.024	39.712	-0.001	-0.001	0.000	0.000	0.000	0.000
147	C	274	LEU	0	0.036	0.011	41.683	0.001	0.001	0.000	0.000	0.000	0.000
148	C	275	SER	0	-0.033	-0.025	43.416	-0.003	-0.003	0.000	0.000	0.000	0.000
149	C	276	GLY	0	0.038	0.013	42.379	-0.002	-0.002	0.000	0.000	0.000	0.000
150	C	277	ALA	0	-0.026	-0.011	43.446	0.001	0.001	0.000	0.000	0.000	0.000
151	C	278	ILE	0	0.032	0.020	38.224	0.000	0.000	0.000	0.000	0.000	0.000
152	C	279	PRO	0	0.028	-0.004	38.726	0.002	0.002	0.000	0.000	0.000	0.000
153	C	280	ILE	0	0.024	0.027	40.570	0.000	0.000	0.000	0.000	0.000	0.000
154	C	281	ALA	0	0.021	0.018	42.456	-0.001	-0.001	0.000	0.000	0.000	0.000
155	C	282	VAL	0	-0.032	-0.021	37.852	0.000	0.000	0.000	0.000	0.000	0.000
156	C	283	PHE	0	-0.005	0.005	40.936	0.001	0.001	0.000	0.000	0.000	0.000
157	C	284	ASP	-1	-0.767	-0.880	43.531	0.064	0.064	0.000	0.000	0.000	0.000
158	C	285	VAL	0	-0.078	-0.039	41.592	-0.002	-0.002	0.000	0.000	0.000	0.000
159	C	286	ALA	0	0.007	-0.002	41.436	-0.001	-0.001	0.000	0.000	0.000	0.000
160	C	287	ARG	1	0.866	0.918	43.042	-0.063	-0.063	0.000	0.000	0.000	0.000
161	C	288	LYS	1	0.873	0.960	44.268	-0.085	-0.085	0.000	0.000	0.000	0.000
162	C	289	GLN	0	-0.071	-0.030	41.375	-0.002	-0.002	0.000	0.000	0.000	0.000
163	C	290	PRO	0	0.006	-0.014	42.755	-0.002	-0.002	0.000	0.000	0.000	0.000
164	C	291	PHE	0	-0.033	-0.002	40.102	-0.002	-0.002	0.000	0.000	0.000	0.000
165	C	292	TRP	0	0.007	0.018	43.113	0.000	0.000	0.000	0.000	0.000	0.000
166	C	293	GLY	0	0.062	0.018	45.730	-0.003	-0.003	0.000	0.000	0.000	0.000
167	C	294	PRO	0	0.002	0.013	47.266	0.002	0.002	0.000	0.000	0.000	0.000
168	C	295	ALA	0	0.044	0.004	45.182	0.001	0.001	0.000	0.000	0.000	0.000
169	C	296	ALA	0	-0.009	-0.001	42.902	0.002	0.002	0.000	0.000	0.000	0.000
170	C	297	ALA	0	0.026	0.014	43.325	0.003	0.003	0.000	0.000	0.000	0.000
171	C	298	GLU	-1	-0.702	-0.815	45.414	0.053	0.053	0.000	0.000	0.000	0.000
172	C	299	LYS	1	0.846	0.917	39.721	-0.068	-0.068	0.000	0.000	0.000	0.000
173	C	300	PHE	0	0.030	0.002	39.423	0.004	0.004	0.000	0.000	0.000	0.000
174	C	301	PHE	0	0.024	0.022	41.991	0.001	0.001	0.000	0.000	0.000	0.000
175	C	302	ASP	-1	-0.801	-0.897	40.947	0.062	0.062	0.000	0.000	0.000	0.000
176	C	303	VAL	0	-0.080	-0.032	36.801	0.001	0.001	0.000	0.000	0.000	0.000
177	C	304	PHE	0	0.011	-0.016	38.945	0.002	0.002	0.000	0.000	0.000	0.000
178	C	305	ALA	0	0.012	0.013	41.201	-0.001	-0.001	0.000	0.000	0.000	0.000
179	C	306	LYS	1	0.878	0.953	35.801	-0.077	-0.077	0.000	0.000	0.000	0.000
180	C	307	PHE	0	-0.048	-0.038	34.529	0.003	0.003	0.000	0.000	0.000	0.000
181	C	308	GLY	0	0.057	0.021	40.086	-0.002	-0.002	0.000	0.000	0.000	0.000
182	C	309	HIS	0	-0.024	0.006	36.400	-0.006	-0.006	0.000	0.000	0.000	0.000
183	C	310	LEU	0	-0.028	-0.007	37.842	0.002	0.002	0.000	0.000	0.000	0.000
184	C	311	SER	0	0.060	0.024	42.028	-0.004	-0.004	0.000	0.000	0.000	0.000
185	C	312	CYS	0	-0.054	-0.022	42.535	0.002	0.002	0.000	0.000	0.000	0.000
186	C	313	HIS	0	-0.036	-0.032	43.410	-0.003	-0.003	0.000	0.000	0.000	0.000
187	C	314	GLU	-1	-0.792	-0.877	44.836	0.047	0.047	0.000	0.000	0.000	0.000
188	C	315	ARG	1	0.925	0.961	47.630	-0.059	-0.059	0.000	0.000	0.000	0.000
189	C	316	ILE	0	-0.026	-0.002	43.047	0.000	0.000	0.000	0.000	0.000	0.000
190	C	317	ILE	0	-0.002	-0.006	45.141	0.000	0.000	0.000	0.000	0.000	0.000
191	C	318	SER	0	0.024	-0.011	47.572	-0.002	-0.002	0.000	0.000	0.000	0.000
192	C	319	HIS	0	-0.057	-0.010	47.661	-0.003	-0.003	0.000	0.000	0.000	0.000
193	C	320	VAL	0	-0.021	-0.004	45.296	-0.001	-0.001	0.000	0.000	0.000	0.000
194	C	321	VAL	0	-0.022	-0.011	48.718	-0.001	-0.001	0.000	0.000	0.000	0.000
195	C	322	THR	0	0.013	-0.002	51.470	-0.002	-0.002	0.000	0.000	0.000	0.000
196	C	323	THR	0	0.023	-0.010	50.764	0.000	0.000	0.000	0.000	0.000	0.000
197	C	324	MET	0	-0.071	-0.029	47.672	0.000	0.000	0.000	0.000	0.000	0.000
198	C	325	GLN	0	-0.019	-0.030	52.714	-0.001	-0.001	0.000	0.000	0.000	0.000
199	C	326	GLU	-1	-0.940	-0.956	56.026	0.044	0.044	0.000	0.000	0.000	0.000
200	C	327	LEU	0	-0.055	-0.036	51.646	0.000	0.000	0.000	0.000	0.000	0.000
201	C	328	PHE	0	-0.055	-0.049	50.181	0.001	0.001	0.000	0.000	0.000	0.000
202	C	329	PRO	0	0.068	0.054	55.919	-0.001	-0.001	0.000	0.000	0.000	0.000
203	C	330	ASN	0	-0.044	-0.014	54.973	0.001	0.001	0.000	0.000	0.000	0.000
204	C	331	HIS	0	0.065	0.031	55.956	0.000	0.000	0.000	0.000	0.000	0.000
205	C	332	PRO	0	-0.021	-0.006	52.356	0.000	0.000	0.000	0.000	0.000	0.000
206	C	333	CYS	0	-0.044	-0.037	48.663	0.000	0.000	0.000	0.000	0.000	0.000
207	C	334	THR	0	0.036	0.013	51.126	0.002	0.002	0.000	0.000	0.000	0.000
208	C	335	TRP	0	0.084	0.045	53.510	0.000	0.000	0.000	0.000	0.000	0.000
209	C	336	SER	0	-0.057	-0.038	48.958	-0.001	-0.001	0.000	0.000	0.000	0.000
210	C	337	VAL	0	0.005	-0.003	47.715	0.000	0.000	0.000	0.000	0.000	0.000
211	C	338	HIS	0	0.034	0.030	50.125	0.000	0.000	0.000	0.000	0.000	0.000
212	C	339	ILE	0	-0.013	-0.017	52.776	-0.001	-0.001	0.000	0.000	0.000	0.000
213	C	340	ARG	1	0.783	0.870	45.563	-0.052	-0.052	0.000	0.000	0.000	0.000
214	C	341	GLN	0	-0.002	0.017	49.806	-0.001	-0.001	0.000	0.000	0.000	0.000
215	C	342	PRO	0	-0.021	-0.017	50.585	0.000	0.000	0.000	0.000	0.000	0.000
216	C	343	LEU	0	-0.042	-0.017	48.130	-0.001	-0.001	0.000	0.000	0.000	0.000
217	C	344	VAL	0	-0.034	-0.008	45.000	0.001	0.001	0.000	0.000	0.000	0.000
218	C	345	GLY	0	0.018	0.025	47.097	0.001	0.001	0.000	0.000	0.000	0.000
219	C	346	VAL	0	0.006	-0.012	48.339	-0.002	-0.002	0.000	0.000	0.000	0.000
220	C	347	ASP	-1	-0.810	-0.909	51.074	0.030	0.030	0.000	0.000	0.000	0.000
221	C	348	VAL	0	0.041	0.005	51.574	-0.001	-0.001	0.000	0.000	0.000	0.000
222	C	349	LEU	0	-0.002	0.011	53.664	-0.001	-0.001	0.000	0.000	0.000	0.000
223	C	350	THR	0	0.030	0.023	53.400	-0.001	-0.001	0.000	0.000	0.000	0.000
224	C	351	PRO	0	-0.038	0.000	54.736	0.000	0.000	0.000	0.000	0.000	0.000
225	C	352	ALA	0	-0.035	-0.025	52.717	0.000	0.000	0.000	0.000	0.000	0.000
226	C	353	PHE	0	0.060	0.024	48.550	0.000	0.000	0.000	0.000	0.000	0.000
227	C	354	PRO	0	0.022	0.010	53.528	0.001	0.001	0.000	0.000	0.000	0.000
228	C	355	LYS	1	0.831	0.911	57.062	-0.028	-0.028	0.000	0.000	0.000	0.000
229	C	356	ALA	0	0.042	0.021	53.299	0.000	0.000	0.000	0.000	0.000	0.000
230	C	357	LEU	0	0.021	0.021	53.377	0.000	0.000	0.000	0.000	0.000	0.000
231	C	358	ARG	1	0.977	0.983	55.489	-0.025	-0.025	0.000	0.000	0.000	0.000
232	C	359	GLU	-1	-0.861	-0.904	57.252	0.031	0.031	0.000	0.000	0.000	0.000
233	C	360	SER	0	-0.004	-0.012	54.334	0.000	0.000	0.000	0.000	0.000	0.000
234	C	361	LEU	0	-0.002	-0.023	56.079	0.000	0.000	0.000	0.000	0.000	0.000
235	C	362	ALA	0	-0.018	-0.003	58.688	-0.001	-0.001	0.000	0.000	0.000	0.000
236	C	363	ARG	1	0.802	0.886	55.105	-0.037	-0.037	0.000	0.000	0.000	0.000
237	C	364	LEU	0	-0.007	-0.009	55.909	0.000	0.000	0.000	0.000	0.000	0.000
238	C	365	LYS	1	0.909	0.953	58.413	-0.024	-0.024	0.000	0.000	0.000	0.000
239	C	366	ALA	0	0.041	0.035	61.876	-0.001	-0.001	0.000	0.000	0.000	0.000
240	C	367	ALA	0	-0.005	0.000	57.799	0.000	0.000	0.000	0.000	0.000	0.000
241	C	368	LEU	0	-0.100	-0.043	58.914	0.000	0.000	0.000	0.000	0.000	0.000
242	C	369	GLN	0	-0.073	-0.025	61.240	0.000	0.000	0.000	0.000	0.000	0.000
243	C	377	LEU	0	0.036	0.006	53.068	0.000	0.000	0.000	0.000	0.000	0.000
244	C	378	ALA	0	0.066	0.030	53.053	0.001	0.001	0.000	0.000	0.000	0.000
245	C	379	THR	0	0.043	0.014	50.260	0.000	0.000	0.000	0.000	0.000	0.000
246	C	380	LYS	1	0.832	0.912	47.313	-0.049	-0.049	0.000	0.000	0.000	0.000
247	C	381	MET	0	0.002	0.011	49.025	0.001	0.001	0.000	0.000	0.000	0.000
248	C	382	VAL	0	0.025	0.015	50.378	0.000	0.000	0.000	0.000	0.000	0.000
249	C	383	ALA	0	0.016	0.005	45.846	-0.001	-0.001	0.000	0.000	0.000	0.000
250	C	384	TRP	0	-0.020	-0.014	46.485	0.000	0.000	0.000	0.000	0.000	0.000
251	C	385	MET	0	0.005	0.000	47.465	-0.001	-0.001	0.000	0.000	0.000	0.000
252	C	386	ASP	-1	-0.777	-0.884	46.342	0.028	0.028	0.000	0.000	0.000	0.000
253	C	387	GLY	0	-0.038	-0.017	44.032	-0.001	-0.001	0.000	0.000	0.000	0.000
254	C	388	ILE	0	-0.022	-0.008	44.515	0.000	0.000	0.000	0.000	0.000	0.000
255	C	389	LEU	0	-0.079	-0.035	47.142	-0.001	-0.001	0.000	0.000	0.000	0.000
256	C	390	ALA	0	0.000	-0.011	43.868	-0.002	-0.002	0.000	0.000	0.000	0.000
257	C	391	ILE	0	-0.064	-0.015	43.007	-0.001	-0.001	0.000	0.000	0.000	0.000
258	C	392	GLU	-1	-0.868	-0.932	43.613	0.016	0.016	0.000	0.000	0.000	0.000
259	C	393	LYS	1	0.812	0.886	46.106	-0.017	-0.017	0.000	0.000	0.000	0.000
260	C	394	LEU	0	0.042	0.040	49.398	-0.001	-0.001	0.000	0.000	0.000	0.000
261	C	395	ASP	-1	-0.789	-0.882	50.825	0.020	0.020	0.000	0.000	0.000	0.000
262	C	396	ALA	0	0.029	0.005	53.537	0.001	0.001	0.000	0.000	0.000	0.000
263	C	397	ALA	0	-0.001	0.007	56.291	0.000	0.000	0.000	0.000	0.000	0.000
264	C	398	ILE	0	-0.001	0.001	52.396	0.001	0.001	0.000	0.000	0.000	0.000
265	C	399	ARG	1	0.758	0.873	48.490	-0.022	-0.022	0.000	0.000	0.000	0.000
266	C	400	THR	0	0.034	-0.002	54.257	0.001	0.001	0.000	0.000	0.000	0.000
267	C	401	VAL	0	-0.002	0.007	57.654	0.000	0.000	0.000	0.000	0.000	0.000
268	C	402	LEU	0	0.030	0.030	52.402	0.001	0.001	0.000	0.000	0.000	0.000
269	C	403	GLU	-1	-0.785	-0.890	52.725	0.020	0.020	0.000	0.000	0.000	0.000
270	C	404	HIS	0	0.036	0.020	55.660	0.000	0.000	0.000	0.000	0.000	0.000
271	C	405	THR	0	-0.047	-0.033	57.426	0.000	0.000	0.000	0.000	0.000	0.000
272	C	406	LYS	1	0.839	0.891	49.522	-0.027	-0.027	0.000	0.000	0.000	0.000
273	C	407	ARG	1	0.868	0.933	55.723	-0.017	-0.017	0.000	0.000	0.000	0.000
274	C	408	SER	0	-0.046	-0.016	57.859	-0.001	-0.001	0.000	0.000	0.000	0.000
275	C	409	LEU	0	-0.078	-0.024	56.021	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:86:HIS)