FMO DATABASE

FMODB ID: 98L92

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3562352.849611
FMO2-HF: Nuclear repulsion	3453005.639891
FMO2-HF: Total energy	-109347.20972
FMO2-MP2: Total energy	-109664.476639

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.
-6.697	-0.702	0.282	-2.021	-4.255	0.01

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 : 0.120 / q_NPA : 0.051

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	0.027	0.002	3.306	-2.319	-0.001	0.016	-1.044	-1.289	0.005
4	C	89	GLN	0	0.048	0.045	3.024	-3.953	-1.138	0.257	-0.741	-2.331	0.004
5	C	90	ALA	0	-0.010	0.011	3.535	0.534	1.213	0.010	-0.223	-0.466	0.001
6	C	91	ARG	1	0.993	0.982	4.932	1.692	1.875	-0.001	-0.013	-0.169	0.000
7	C	92	THR	0	0.024	-0.002	7.425	0.353	0.353	0.000	0.000	0.000	0.000
8	C	93	PHE	0	-0.030	-0.031	5.195	0.351	0.351	0.000	0.000	0.000	0.000
9	C	94	GLY	0	0.039	0.031	8.896	0.120	0.120	0.000	0.000	0.000	0.000
10	C	95	ILE	0	-0.033	-0.017	10.720	0.100	0.100	0.000	0.000	0.000	0.000
11	C	96	PHE	0	0.051	0.023	12.072	0.054	0.054	0.000	0.000	0.000	0.000
12	C	97	GLU	-1	-0.814	-0.826	11.808	0.152	0.152	0.000	0.000	0.000	0.000
13	C	98	ARG	1	0.965	0.966	13.927	0.388	0.388	0.000	0.000	0.000	0.000
14	C	99	ALA	0	-0.010	0.006	16.376	0.023	0.023	0.000	0.000	0.000	0.000
15	C	100	VAL	0	-0.003	-0.006	16.510	0.015	0.015	0.000	0.000	0.000	0.000
16	C	101	LEU	0	-0.049	-0.019	17.616	0.012	0.012	0.000	0.000	0.000	0.000
17	C	102	LYS	1	0.916	0.972	19.777	0.091	0.091	0.000	0.000	0.000	0.000
18	C	103	HIS	0	0.009	-0.010	21.900	0.012	0.012	0.000	0.000	0.000	0.000
19	C	104	PRO	0	0.034	0.036	22.202	0.009	0.009	0.000	0.000	0.000	0.000
20	C	105	GLY	0	0.044	0.002	23.187	0.015	0.015	0.000	0.000	0.000	0.000
21	C	106	SER	0	-0.017	0.001	23.398	0.005	0.005	0.000	0.000	0.000	0.000
22	C	107	ILE	0	0.037	0.005	23.077	0.010	0.010	0.000	0.000	0.000	0.000
23	C	108	GLU	-1	-0.838	-0.929	22.764	0.048	0.048	0.000	0.000	0.000	0.000
24	C	109	LEU	0	0.006	0.016	18.943	0.005	0.005	0.000	0.000	0.000	0.000
25	C	110	TRP	0	-0.009	-0.019	16.867	0.030	0.030	0.000	0.000	0.000	0.000
26	C	111	LEU	0	-0.009	-0.008	18.070	0.046	0.046	0.000	0.000	0.000	0.000
27	C	112	ALA	0	0.067	0.046	17.497	0.031	0.031	0.000	0.000	0.000	0.000
28	C	113	TYR	0	-0.123	-0.128	10.779	0.072	0.072	0.000	0.000	0.000	0.000
29	C	114	LEU	0	-0.037	-0.031	13.834	0.100	0.100	0.000	0.000	0.000	0.000
30	C	115	GLU	-1	-0.907	-0.946	14.720	0.212	0.212	0.000	0.000	0.000	0.000
31	C	116	PHE	0	0.057	0.014	7.129	0.075	0.075	0.000	0.000	0.000	0.000
32	C	117	ALA	0	-0.029	-0.023	10.182	0.143	0.143	0.000	0.000	0.000	0.000
33	C	118	ALA	0	-0.095	-0.055	10.703	0.211	0.211	0.000	0.000	0.000	0.000
34	C	119	GLN	0	0.018	0.021	9.537	0.039	0.039	0.000	0.000	0.000	0.000
35	C	120	VAL	0	-0.039	-0.017	6.625	-0.048	-0.048	0.000	0.000	0.000	0.000
36	C	121	LYS	1	0.941	0.976	7.202	-0.192	-0.192	0.000	0.000	0.000	0.000
37	C	122	ALA	0	0.044	0.038	6.958	0.340	0.340	0.000	0.000	0.000	0.000
38	C	123	THR	0	0.004	-0.019	8.640	-0.311	-0.311	0.000	0.000	0.000	0.000
39	C	124	LYS	1	0.976	0.982	10.107	-1.650	-1.650	0.000	0.000	0.000	0.000
40	C	125	ARG	1	0.904	0.965	6.220	-0.808	-0.808	0.000	0.000	0.000	0.000
41	C	126	TRP	0	0.075	0.037	10.947	-0.170	-0.170	0.000	0.000	0.000	0.000
42	C	127	ARG	1	0.946	0.978	13.568	-0.744	-0.744	0.000	0.000	0.000	0.000
43	C	128	ARG	1	0.986	0.994	9.637	-0.823	-0.823	0.000	0.000	0.000	0.000
44	C	129	ILE	0	-0.015	0.000	11.609	-0.070	-0.070	0.000	0.000	0.000	0.000
45	C	130	MET	0	0.017	0.022	15.763	-0.057	-0.057	0.000	0.000	0.000	0.000
46	C	131	THR	0	-0.008	-0.004	18.525	-0.046	-0.046	0.000	0.000	0.000	0.000
47	C	132	ARG	1	0.865	0.919	14.373	-0.189	-0.189	0.000	0.000	0.000	0.000
48	C	133	ALA	0	0.025	0.025	19.801	-0.028	-0.028	0.000	0.000	0.000	0.000
49	C	134	LEU	0	0.025	-0.001	21.560	-0.019	-0.019	0.000	0.000	0.000	0.000
50	C	135	ARG	1	0.871	0.955	23.132	-0.136	-0.136	0.000	0.000	0.000	0.000
51	C	136	LEU	0	-0.021	-0.019	22.747	-0.013	-0.013	0.000	0.000	0.000	0.000
52	C	137	HIS	0	-0.026	0.005	24.339	-0.012	-0.012	0.000	0.000	0.000	0.000
53	C	138	PRO	0	0.047	0.026	27.380	0.007	0.007	0.000	0.000	0.000	0.000
54	C	139	MET	0	-0.013	-0.008	29.254	0.001	0.001	0.000	0.000	0.000	0.000
55	C	140	ASN	0	0.076	0.037	27.304	0.003	0.003	0.000	0.000	0.000	0.000
56	C	141	ALA	0	0.074	0.027	28.713	0.012	0.012	0.000	0.000	0.000	0.000
57	C	142	SER	0	0.052	0.011	26.505	0.009	0.009	0.000	0.000	0.000	0.000
58	C	143	LEU	0	0.006	0.016	22.327	0.017	0.017	0.000	0.000	0.000	0.000
59	C	144	TRP	0	0.002	-0.014	24.547	0.031	0.031	0.000	0.000	0.000	0.000
60	C	145	THR	0	-0.021	-0.009	26.666	0.011	0.011	0.000	0.000	0.000	0.000
61	C	146	LEU	0	0.012	0.016	19.897	0.011	0.011	0.000	0.000	0.000	0.000
62	C	147	ALA	0	-0.038	-0.023	22.473	0.023	0.023	0.000	0.000	0.000	0.000
63	C	148	GLY	0	0.025	0.005	23.526	0.014	0.014	0.000	0.000	0.000	0.000
64	C	149	ARG	1	0.967	0.967	25.206	-0.118	-0.118	0.000	0.000	0.000	0.000
65	C	150	ARG	1	0.903	0.970	14.598	-0.481	-0.481	0.000	0.000	0.000	0.000
66	C	151	ALA	0	-0.031	-0.012	22.183	0.018	0.018	0.000	0.000	0.000	0.000
67	C	152	ALA	0	0.071	0.029	23.971	-0.002	-0.002	0.000	0.000	0.000	0.000
68	C	153	GLN	0	-0.075	-0.032	21.982	-0.013	-0.013	0.000	0.000	0.000	0.000
69	C	154	ASN	0	-0.106	-0.072	19.508	0.023	0.023	0.000	0.000	0.000	0.000
70	C	155	GLY	0	0.019	0.024	22.755	0.000	0.000	0.000	0.000	0.000	0.000
71	C	156	ASP	-1	-0.871	-0.932	25.305	0.202	0.202	0.000	0.000	0.000	0.000
72	C	157	MET	0	0.025	0.006	27.073	0.010	0.010	0.000	0.000	0.000	0.000
73	C	158	GLN	0	0.041	0.021	29.924	0.000	0.000	0.000	0.000	0.000	0.000
74	C	159	ARG	1	0.945	0.970	24.771	-0.256	-0.256	0.000	0.000	0.000	0.000
75	C	160	ALA	0	-0.006	0.006	27.557	0.000	0.000	0.000	0.000	0.000	0.000
76	C	161	ARG	1	0.885	0.941	28.384	-0.119	-0.119	0.000	0.000	0.000	0.000
77	C	162	ALA	0	-0.006	0.013	29.402	-0.008	-0.008	0.000	0.000	0.000	0.000
78	C	163	HIS	0	-0.038	-0.031	24.037	-0.020	-0.020	0.000	0.000	0.000	0.000
79	C	164	PHE	0	0.026	0.012	28.998	-0.004	-0.004	0.000	0.000	0.000	0.000
80	C	165	LEU	0	-0.002	0.015	31.489	-0.010	-0.010	0.000	0.000	0.000	0.000
81	C	166	ARG	1	0.924	0.933	29.465	-0.157	-0.157	0.000	0.000	0.000	0.000
82	C	167	GLY	0	0.040	0.012	31.361	-0.007	-0.007	0.000	0.000	0.000	0.000
83	C	168	CYS	0	-0.049	-0.017	31.954	-0.006	-0.006	0.000	0.000	0.000	0.000
84	C	169	ARG	1	0.823	0.926	35.268	-0.100	-0.100	0.000	0.000	0.000	0.000
85	C	170	PHE	0	-0.018	-0.011	31.558	-0.006	-0.006	0.000	0.000	0.000	0.000
86	C	171	CYS	0	-0.062	-0.023	32.402	-0.007	-0.007	0.000	0.000	0.000	0.000
87	C	172	THR	0	0.077	0.021	35.224	-0.001	-0.001	0.000	0.000	0.000	0.000
88	C	173	ARG	1	0.946	0.965	38.243	-0.057	-0.057	0.000	0.000	0.000	0.000
89	C	174	GLU	-1	-0.920	-0.958	34.781	0.055	0.055	0.000	0.000	0.000	0.000
90	C	175	PRO	0	0.017	0.013	37.666	0.005	0.005	0.000	0.000	0.000	0.000
91	C	176	THR	0	0.035	0.019	32.960	0.003	0.003	0.000	0.000	0.000	0.000
92	C	177	LEU	0	0.002	0.000	30.870	0.004	0.004	0.000	0.000	0.000	0.000
93	C	178	TRP	0	0.041	0.009	33.879	0.006	0.006	0.000	0.000	0.000	0.000
94	C	179	LEU	0	-0.016	0.008	36.514	0.002	0.002	0.000	0.000	0.000	0.000
95	C	180	GLU	-1	-0.872	-0.948	31.456	0.089	0.089	0.000	0.000	0.000	0.000
96	C	181	TYR	0	-0.017	0.000	32.852	0.006	0.006	0.000	0.000	0.000	0.000
97	C	182	ALA	0	0.015	0.007	34.214	0.002	0.002	0.000	0.000	0.000	0.000
98	C	183	ARG	1	0.919	0.958	30.150	-0.082	-0.082	0.000	0.000	0.000	0.000
99	C	184	CYS	0	-0.036	-0.003	30.370	0.005	0.005	0.000	0.000	0.000	0.000
100	C	185	GLU	-1	-0.828	-0.928	32.633	0.106	0.106	0.000	0.000	0.000	0.000
101	C	186	MET	0	-0.021	-0.012	35.473	-0.001	-0.001	0.000	0.000	0.000	0.000
102	C	187	ASP	-1	-0.900	-0.947	31.636	0.089	0.089	0.000	0.000	0.000	0.000
103	C	188	TRP	0	-0.029	-0.029	31.838	-0.001	-0.001	0.000	0.000	0.000	0.000
104	C	189	LEU	0	0.006	-0.008	33.722	-0.001	-0.001	0.000	0.000	0.000	0.000
105	C	190	ALA	0	0.029	0.018	35.143	-0.003	-0.003	0.000	0.000	0.000	0.000
106	C	191	ARG	1	0.886	0.944	26.988	-0.127	-0.127	0.000	0.000	0.000	0.000
107	C	192	MET	0	-0.091	-0.048	34.163	0.002	0.002	0.000	0.000	0.000	0.000
108	C	193	GLU	-1	-0.860	-0.925	36.670	0.053	0.053	0.000	0.000	0.000	0.000
109	C	194	ALA	0	-0.049	0.001	35.356	-0.003	-0.003	0.000	0.000	0.000	0.000
110	C	237	ASP	-1	-0.899	-0.949	20.201	0.340	0.340	0.000	0.000	0.000	0.000
111	C	238	GLY	0	-0.067	-0.053	17.069	-0.002	-0.002	0.000	0.000	0.000	0.000
112	C	239	LEU	0	-0.071	-0.035	18.131	-0.004	-0.004	0.000	0.000	0.000	0.000
113	C	240	ILE	0	0.054	0.029	20.266	-0.020	-0.020	0.000	0.000	0.000	0.000
114	C	241	LEU	0	-0.015	-0.007	22.982	-0.006	-0.006	0.000	0.000	0.000	0.000
115	C	242	PRO	0	-0.019	-0.010	25.591	-0.004	-0.004	0.000	0.000	0.000	0.000
116	C	243	ASP	-1	-0.867	-0.929	28.237	0.123	0.123	0.000	0.000	0.000	0.000
117	C	244	PRO	0	-0.063	-0.032	31.250	-0.006	-0.006	0.000	0.000	0.000	0.000
118	C	245	ASP	-1	-0.901	-0.944	34.489	0.084	0.084	0.000	0.000	0.000	0.000
119	C	246	ALA	0	-0.050	-0.015	34.236	0.003	0.003	0.000	0.000	0.000	0.000
120	C	247	GLU	-1	-0.810	-0.907	35.966	0.058	0.058	0.000	0.000	0.000	0.000
121	C	248	GLY	0	0.003	-0.002	39.493	0.000	0.000	0.000	0.000	0.000	0.000
122	C	249	THR	0	-0.049	-0.032	43.106	-0.004	-0.004	0.000	0.000	0.000	0.000
123	C	250	ASP	-1	-0.875	-0.964	43.133	0.056	0.056	0.000	0.000	0.000	0.000
124	C	251	GLY	0	0.007	0.006	42.082	0.002	0.002	0.000	0.000	0.000	0.000
125	C	252	THR	0	-0.013	-0.015	39.429	-0.002	-0.002	0.000	0.000	0.000	0.000
126	C	253	LYS	1	0.921	1.006	38.461	-0.066	-0.066	0.000	0.000	0.000	0.000
127	C	254	LYS	1	0.838	0.920	36.473	-0.046	-0.046	0.000	0.000	0.000	0.000
128	C	255	ALA	0	-0.005	0.007	35.804	0.000	0.000	0.000	0.000	0.000	0.000
129	C	256	ALA	0	0.009	0.013	37.901	-0.001	-0.001	0.000	0.000	0.000	0.000
130	C	257	LYS	1	0.990	1.000	39.254	-0.053	-0.053	0.000	0.000	0.000	0.000
131	C	258	PRO	0	0.003	-0.020	38.625	0.001	0.001	0.000	0.000	0.000	0.000
132	C	259	VAL	0	0.023	0.014	37.686	-0.004	-0.004	0.000	0.000	0.000	0.000
133	C	260	PHE	0	-0.036	-0.019	39.599	-0.004	-0.004	0.000	0.000	0.000	0.000
134	C	261	ASP	-1	-0.833	-0.903	41.657	0.070	0.070	0.000	0.000	0.000	0.000
135	C	262	ALA	0	0.048	0.022	42.861	0.002	0.002	0.000	0.000	0.000	0.000
136	C	263	GLU	-1	-0.903	-0.942	43.907	0.057	0.057	0.000	0.000	0.000	0.000
137	C	264	GLN	0	0.025	-0.010	44.790	0.001	0.001	0.000	0.000	0.000	0.000
138	C	265	THR	0	-0.049	-0.041	40.184	0.001	0.001	0.000	0.000	0.000	0.000
139	C	266	LYS	1	1.009	1.014	42.378	-0.069	-0.069	0.000	0.000	0.000	0.000
140	C	267	LYS	1	0.878	0.929	44.252	-0.061	-0.061	0.000	0.000	0.000	0.000
141	C	268	LEU	0	-0.027	-0.015	42.078	-0.002	-0.002	0.000	0.000	0.000	0.000
142	C	269	GLU	-1	-0.982	-0.982	39.108	0.098	0.098	0.000	0.000	0.000	0.000
143	C	270	GLN	0	-0.060	-0.034	42.105	0.001	0.001	0.000	0.000	0.000	0.000
144	C	271	SER	0	-0.017	0.010	44.505	-0.005	-0.005	0.000	0.000	0.000	0.000
145	C	272	PRO	0	0.030	0.015	44.010	0.003	0.003	0.000	0.000	0.000	0.000
146	C	273	ALA	0	0.057	0.036	40.397	0.000	0.000	0.000	0.000	0.000	0.000
147	C	274	LEU	0	0.043	0.018	41.802	0.001	0.001	0.000	0.000	0.000	0.000
148	C	275	SER	0	-0.057	-0.041	43.754	-0.003	-0.003	0.000	0.000	0.000	0.000
149	C	276	GLY	0	0.049	0.017	42.708	-0.002	-0.002	0.000	0.000	0.000	0.000
150	C	277	ALA	0	0.019	-0.001	43.797	-0.001	-0.001	0.000	0.000	0.000	0.000
151	C	278	ILE	0	0.031	0.024	38.520	-0.001	-0.001	0.000	0.000	0.000	0.000
152	C	279	PRO	0	0.025	-0.002	39.636	0.000	0.000	0.000	0.000	0.000	0.000
153	C	280	ILE	0	0.020	0.028	41.472	-0.002	-0.002	0.000	0.000	0.000	0.000
154	C	281	ALA	0	0.027	0.023	43.058	-0.002	-0.002	0.000	0.000	0.000	0.000
155	C	282	VAL	0	-0.029	-0.024	38.808	-0.001	-0.001	0.000	0.000	0.000	0.000
156	C	283	PHE	0	0.004	0.006	41.771	-0.001	-0.001	0.000	0.000	0.000	0.000
157	C	284	ASP	-1	-0.862	-0.945	44.348	0.048	0.048	0.000	0.000	0.000	0.000
158	C	285	VAL	0	-0.100	-0.059	42.676	-0.002	-0.002	0.000	0.000	0.000	0.000
159	C	286	ALA	0	0.003	0.001	42.091	-0.001	-0.001	0.000	0.000	0.000	0.000
160	C	287	ARG	1	0.944	0.970	43.673	-0.045	-0.045	0.000	0.000	0.000	0.000
161	C	288	LYS	1	0.891	0.945	46.607	-0.057	-0.057	0.000	0.000	0.000	0.000
162	C	289	GLN	0	-0.074	-0.019	41.780	-0.001	-0.001	0.000	0.000	0.000	0.000
163	C	290	PRO	0	0.023	-0.003	43.050	-0.002	-0.002	0.000	0.000	0.000	0.000
164	C	291	PHE	0	-0.060	-0.017	40.454	-0.003	-0.003	0.000	0.000	0.000	0.000
165	C	292	TRP	0	0.000	0.025	43.677	0.000	0.000	0.000	0.000	0.000	0.000
166	C	293	GLY	0	0.056	0.014	46.332	-0.002	-0.002	0.000	0.000	0.000	0.000
167	C	294	PRO	0	0.027	0.015	47.931	0.002	0.002	0.000	0.000	0.000	0.000
168	C	295	ALA	0	0.030	0.001	45.417	0.001	0.001	0.000	0.000	0.000	0.000
169	C	296	ALA	0	0.007	-0.002	43.338	0.001	0.001	0.000	0.000	0.000	0.000
170	C	297	ALA	0	0.029	0.020	43.807	0.003	0.003	0.000	0.000	0.000	0.000
171	C	298	GLU	-1	-0.822	-0.919	45.845	0.030	0.030	0.000	0.000	0.000	0.000
172	C	299	LYS	1	0.934	0.983	40.304	-0.037	-0.037	0.000	0.000	0.000	0.000
173	C	300	PHE	0	0.006	-0.017	40.293	0.003	0.003	0.000	0.000	0.000	0.000
174	C	301	PHE	0	-0.003	0.009	42.696	0.001	0.001	0.000	0.000	0.000	0.000
175	C	302	ASP	-1	-0.840	-0.938	41.455	0.036	0.036	0.000	0.000	0.000	0.000
176	C	303	VAL	0	-0.108	-0.061	37.486	0.001	0.001	0.000	0.000	0.000	0.000
177	C	304	PHE	0	0.003	-0.024	39.646	0.003	0.003	0.000	0.000	0.000	0.000
178	C	305	ALA	0	0.019	0.033	42.125	0.000	0.000	0.000	0.000	0.000	0.000
179	C	306	LYS	1	0.873	0.948	35.856	-0.047	-0.047	0.000	0.000	0.000	0.000
180	C	307	PHE	0	-0.059	-0.040	35.099	0.002	0.002	0.000	0.000	0.000	0.000
181	C	308	GLY	0	0.059	0.015	40.792	-0.001	-0.001	0.000	0.000	0.000	0.000
182	C	309	HIS	0	-0.026	0.003	37.006	-0.005	-0.005	0.000	0.000	0.000	0.000
183	C	310	LEU	0	-0.015	0.008	38.529	0.003	0.003	0.000	0.000	0.000	0.000
184	C	311	SER	0	0.102	0.049	42.669	-0.004	-0.004	0.000	0.000	0.000	0.000
185	C	312	CYS	0	-0.067	-0.017	43.749	0.002	0.002	0.000	0.000	0.000	0.000
186	C	313	HIS	0	-0.011	-0.035	44.132	-0.002	-0.002	0.000	0.000	0.000	0.000
187	C	314	GLU	-1	-0.877	-0.929	45.590	0.033	0.033	0.000	0.000	0.000	0.000
188	C	315	ARG	1	0.956	0.995	48.398	-0.046	-0.046	0.000	0.000	0.000	0.000
189	C	316	ILE	0	-0.018	-0.005	43.919	-0.001	-0.001	0.000	0.000	0.000	0.000
190	C	317	ILE	0	0.025	0.016	46.259	-0.001	-0.001	0.000	0.000	0.000	0.000
191	C	318	SER	0	0.003	-0.025	48.346	-0.002	-0.002	0.000	0.000	0.000	0.000
192	C	319	HIS	0	-0.014	0.016	48.499	-0.003	-0.003	0.000	0.000	0.000	0.000
193	C	320	VAL	0	-0.014	0.000	46.168	-0.001	-0.001	0.000	0.000	0.000	0.000
194	C	321	VAL	0	-0.006	-0.008	49.567	-0.001	-0.001	0.000	0.000	0.000	0.000
195	C	322	THR	0	0.002	-0.006	52.360	-0.002	-0.002	0.000	0.000	0.000	0.000
196	C	323	THR	0	-0.007	-0.022	51.240	-0.001	-0.001	0.000	0.000	0.000	0.000
197	C	324	MET	0	-0.062	-0.029	48.594	-0.001	-0.001	0.000	0.000	0.000	0.000
198	C	325	GLN	0	-0.031	-0.033	53.255	-0.001	-0.001	0.000	0.000	0.000	0.000
199	C	326	GLU	-1	-0.951	-0.959	56.596	0.030	0.030	0.000	0.000	0.000	0.000
200	C	327	LEU	0	-0.086	-0.041	52.427	0.000	0.000	0.000	0.000	0.000	0.000
201	C	328	PHE	0	-0.071	-0.041	51.561	-0.001	-0.001	0.000	0.000	0.000	0.000
202	C	329	PRO	0	0.053	0.048	56.925	-0.001	-0.001	0.000	0.000	0.000	0.000
203	C	330	ASN	0	-0.039	-0.027	56.011	0.000	0.000	0.000	0.000	0.000	0.000
204	C	331	HIS	0	0.067	0.029	56.584	0.000	0.000	0.000	0.000	0.000	0.000
205	C	332	PRO	0	-0.036	-0.022	53.061	0.001	0.001	0.000	0.000	0.000	0.000
206	C	333	CYS	0	-0.031	-0.017	49.279	0.000	0.000	0.000	0.000	0.000	0.000
207	C	334	THR	0	0.075	0.036	51.801	0.001	0.001	0.000	0.000	0.000	0.000
208	C	335	TRP	0	0.067	0.040	54.112	0.001	0.001	0.000	0.000	0.000	0.000
209	C	336	SER	0	-0.003	-0.008	49.896	0.000	0.000	0.000	0.000	0.000	0.000
210	C	337	VAL	0	0.005	-0.006	48.522	0.000	0.000	0.000	0.000	0.000	0.000
211	C	338	HIS	0	0.016	0.025	51.006	0.000	0.000	0.000	0.000	0.000	0.000
212	C	339	ILE	0	-0.013	-0.017	53.600	0.000	0.000	0.000	0.000	0.000	0.000
213	C	340	ARG	1	0.859	0.930	47.105	-0.029	-0.029	0.000	0.000	0.000	0.000
214	C	341	GLN	0	0.027	0.032	50.133	-0.001	-0.001	0.000	0.000	0.000	0.000
215	C	342	PRO	0	-0.039	-0.022	51.407	0.001	0.001	0.000	0.000	0.000	0.000
216	C	343	LEU	0	-0.043	-0.012	48.500	0.000	0.000	0.000	0.000	0.000	0.000
217	C	344	VAL	0	-0.032	-0.005	45.903	0.000	0.000	0.000	0.000	0.000	0.000
218	C	345	GLY	0	0.020	0.024	48.143	0.001	0.001	0.000	0.000	0.000	0.000
219	C	346	VAL	0	0.011	-0.011	49.148	-0.001	-0.001	0.000	0.000	0.000	0.000
220	C	347	ASP	-1	-0.832	-0.919	52.027	0.023	0.023	0.000	0.000	0.000	0.000
221	C	348	VAL	0	0.072	0.024	52.127	0.000	0.000	0.000	0.000	0.000	0.000
222	C	349	LEU	0	-0.037	-0.021	54.273	-0.001	-0.001	0.000	0.000	0.000	0.000
223	C	350	THR	0	0.017	0.009	53.603	-0.001	-0.001	0.000	0.000	0.000	0.000
224	C	351	PRO	0	-0.024	0.006	55.549	-0.001	-0.001	0.000	0.000	0.000	0.000
225	C	352	ALA	0	-0.057	-0.022	53.581	0.000	0.000	0.000	0.000	0.000	0.000
226	C	353	PHE	0	0.067	0.020	48.789	0.000	0.000	0.000	0.000	0.000	0.000
227	C	354	PRO	0	0.013	0.001	53.892	0.000	0.000	0.000	0.000	0.000	0.000
228	C	355	LYS	1	0.887	0.951	57.247	-0.021	-0.021	0.000	0.000	0.000	0.000
229	C	356	ALA	0	0.058	0.028	54.094	0.000	0.000	0.000	0.000	0.000	0.000
230	C	357	LEU	0	0.052	0.045	53.621	0.000	0.000	0.000	0.000	0.000	0.000
231	C	358	ARG	1	0.997	1.034	56.071	-0.016	-0.016	0.000	0.000	0.000	0.000
232	C	359	GLU	-1	-0.954	-0.970	58.583	0.018	0.018	0.000	0.000	0.000	0.000
233	C	360	SER	0	-0.051	-0.075	55.066	0.000	0.000	0.000	0.000	0.000	0.000
234	C	361	LEU	0	0.010	-0.028	56.426	0.000	0.000	0.000	0.000	0.000	0.000
235	C	362	ALA	0	0.002	0.010	59.145	-0.001	-0.001	0.000	0.000	0.000	0.000
236	C	363	ARG	1	0.885	0.940	56.089	-0.024	-0.024	0.000	0.000	0.000	0.000
237	C	364	LEU	0	-0.015	0.002	56.609	0.000	0.000	0.000	0.000	0.000	0.000
238	C	365	LYS	1	0.912	0.947	58.787	-0.012	-0.012	0.000	0.000	0.000	0.000
239	C	366	ALA	0	-0.006	-0.002	62.154	0.000	0.000	0.000	0.000	0.000	0.000
240	C	367	ALA	0	-0.019	-0.011	58.362	0.000	0.000	0.000	0.000	0.000	0.000
241	C	368	LEU	0	-0.115	-0.049	58.892	0.000	0.000	0.000	0.000	0.000	0.000
242	C	369	GLN	0	-0.018	0.016	61.580	0.000	0.000	0.000	0.000	0.000	0.000
243	C	377	LEU	0	0.026	-0.004	53.315	0.000	0.000	0.000	0.000	0.000	0.000
244	C	378	ALA	0	0.073	0.033	53.497	0.001	0.001	0.000	0.000	0.000	0.000
245	C	379	THR	0	0.030	0.008	50.284	0.001	0.001	0.000	0.000	0.000	0.000
246	C	380	LYS	1	0.957	0.982	48.508	-0.022	-0.022	0.000	0.000	0.000	0.000
247	C	381	MET	0	0.014	0.019	49.117	0.001	0.001	0.000	0.000	0.000	0.000
248	C	382	VAL	0	0.037	0.022	50.612	0.000	0.000	0.000	0.000	0.000	0.000
249	C	383	ALA	0	0.017	0.001	45.940	-0.001	-0.001	0.000	0.000	0.000	0.000
250	C	384	TRP	0	0.012	-0.004	46.528	0.000	0.000	0.000	0.000	0.000	0.000
251	C	385	MET	0	-0.002	0.006	47.376	0.000	0.000	0.000	0.000	0.000	0.000
252	C	386	ASP	-1	-0.942	-0.984	46.678	0.008	0.008	0.000	0.000	0.000	0.000
253	C	387	GLY	0	0.020	0.013	44.106	-0.001	-0.001	0.000	0.000	0.000	0.000
254	C	388	ILE	0	-0.052	-0.026	44.403	0.000	0.000	0.000	0.000	0.000	0.000
255	C	389	LEU	0	-0.072	-0.035	46.902	-0.001	-0.001	0.000	0.000	0.000	0.000
256	C	390	ALA	0	0.007	0.003	43.340	-0.001	-0.001	0.000	0.000	0.000	0.000
257	C	391	ILE	0	-0.062	-0.004	42.994	-0.001	-0.001	0.000	0.000	0.000	0.000
258	C	392	GLU	-1	-0.905	-0.950	43.954	0.004	0.004	0.000	0.000	0.000	0.000
259	C	393	LYS	1	0.830	0.902	45.477	-0.003	-0.003	0.000	0.000	0.000	0.000
260	C	394	LEU	0	0.042	0.036	48.856	0.000	0.000	0.000	0.000	0.000	0.000
261	C	395	ASP	-1	-0.809	-0.890	50.684	0.010	0.010	0.000	0.000	0.000	0.000
262	C	396	ALA	0	0.031	-0.001	53.081	-0.001	-0.001	0.000	0.000	0.000	0.000
263	C	397	ALA	0	-0.017	-0.010	56.232	0.000	0.000	0.000	0.000	0.000	0.000
264	C	398	ILE	0	-0.003	0.001	52.069	0.000	0.000	0.000	0.000	0.000	0.000
265	C	399	ARG	1	0.830	0.900	48.242	-0.008	-0.008	0.000	0.000	0.000	0.000
266	C	400	THR	0	0.052	0.014	54.395	0.000	0.000	0.000	0.000	0.000	0.000
267	C	401	VAL	0	0.002	0.014	57.777	0.000	0.000	0.000	0.000	0.000	0.000
268	C	402	LEU	0	0.017	0.002	52.358	0.000	0.000	0.000	0.000	0.000	0.000
269	C	403	GLU	-1	-0.852	-0.929	53.491	0.004	0.004	0.000	0.000	0.000	0.000
270	C	404	HIS	0	0.007	-0.004	55.830	0.000	0.000	0.000	0.000	0.000	0.000
271	C	405	THR	0	-0.038	-0.022	57.878	0.000	0.000	0.000	0.000	0.000	0.000
272	C	406	LYS	1	0.937	0.965	49.449	-0.007	-0.007	0.000	0.000	0.000	0.000
273	C	407	ARG	1	0.892	0.955	55.904	-0.004	-0.004	0.000	0.000	0.000	0.000
274	C	408	SER	0	-0.057	-0.018	57.766	0.000	0.000	0.000	0.000	0.000	0.000
275	C	409	LEU	0	-0.048	-0.005	56.055	0.000	0.000	0.000	0.000	0.000	0.000

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