FMO DATABASE

FMODB ID: JLR19

Calculation Name: 5HAS-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HAS

Chain ID: C

ChEMBL ID:

UniProt ID: A0A140

Base Structure: X-ray

Registration Date: 2023-06-26

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	291
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4027115.403027
FMO2-HF: Nuclear repulsion	3911687.525769
FMO2-HF: Total energy	-115427.877259
FMO2-MP2: Total energy	-115764.015779

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:7:VAL)

Summations of interaction energy for fragment #1(C:7:VAL)

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.
-1.576	2.123	-0.006	-1.807	-1.886	-0.003

Interaction energy analysis for fragmet #1(C:7:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : -0.006

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	C	9	SER	0	0.045	0.018	3.178	-3.603	-0.038	-0.005	-1.795	-1.765	-0.003
4	C	10	SER	0	-0.004	-0.009	4.654	-0.237	-0.103	-0.001	-0.012	-0.121	0.000
5	C	11	LEU	0	-0.038	-0.007	7.606	-0.061	-0.061	0.000	0.000	0.000	0.000
6	C	12	ASP	-1	-0.830	-0.933	5.983	1.380	1.380	0.000	0.000	0.000	0.000
7	C	13	ILE	0	-0.122	-0.050	8.512	-0.124	-0.124	0.000	0.000	0.000	0.000
8	C	14	ILE	0	-0.048	-0.005	10.844	-0.057	-0.057	0.000	0.000	0.000	0.000
9	C	22	LYS	1	0.956	0.960	21.052	-0.053	-0.053	0.000	0.000	0.000	0.000
10	C	23	GLN	0	0.059	0.026	21.770	0.001	0.001	0.000	0.000	0.000	0.000
11	C	24	LEU	0	-0.033	-0.013	16.557	0.010	0.010	0.000	0.000	0.000	0.000
12	C	25	ALA	0	-0.001	0.011	17.252	0.024	0.024	0.000	0.000	0.000	0.000
13	C	26	GLU	-1	-0.754	-0.885	16.934	0.171	0.171	0.000	0.000	0.000	0.000
14	C	27	LEU	0	-0.065	-0.039	18.461	0.015	0.015	0.000	0.000	0.000	0.000
15	C	28	ALA	0	-0.005	-0.006	13.185	0.024	0.024	0.000	0.000	0.000	0.000
16	C	29	GLU	-1	-0.901	-0.964	13.489	0.355	0.355	0.000	0.000	0.000	0.000
17	C	30	LYS	1	0.874	0.956	15.038	-0.175	-0.175	0.000	0.000	0.000	0.000
18	C	31	ALA	0	-0.048	-0.030	12.809	0.024	0.024	0.000	0.000	0.000	0.000
19	C	32	LEU	0	-0.035	0.010	8.937	0.095	0.095	0.000	0.000	0.000	0.000
20	C	33	ALA	0	-0.085	-0.029	12.030	0.034	0.034	0.000	0.000	0.000	0.000
21	C	43	PRO	0	0.006	-0.005	8.783	-0.021	-0.021	0.000	0.000	0.000	0.000
22	C	44	ASP	-1	-0.846	-0.934	11.718	0.124	0.124	0.000	0.000	0.000	0.000
23	C	45	PRO	0	0.033	0.000	11.791	0.022	0.022	0.000	0.000	0.000	0.000
24	C	46	GLU	-1	-0.941	-0.958	12.871	0.088	0.088	0.000	0.000	0.000	0.000
25	C	47	VAL	0	-0.041	-0.018	13.097	-0.007	-0.007	0.000	0.000	0.000	0.000
26	C	48	VAL	0	-0.024	-0.012	8.861	0.035	0.035	0.000	0.000	0.000	0.000
27	C	49	PHE	0	-0.045	-0.034	12.290	-0.034	-0.034	0.000	0.000	0.000	0.000
28	C	50	ALA	0	0.045	0.026	14.069	-0.024	-0.024	0.000	0.000	0.000	0.000
29	C	51	PRO	0	-0.019	-0.008	13.857	-0.028	-0.028	0.000	0.000	0.000	0.000
30	C	52	LEU	0	0.032	-0.007	9.800	-0.038	-0.038	0.000	0.000	0.000	0.000
31	C	53	GLN	0	0.031	0.035	14.464	-0.025	-0.025	0.000	0.000	0.000	0.000
32	C	54	LEU	0	-0.019	0.011	17.640	-0.020	-0.020	0.000	0.000	0.000	0.000
33	C	55	ALA	0	0.019	0.016	16.202	-0.007	-0.007	0.000	0.000	0.000	0.000
34	C	56	THR	0	0.013	0.008	17.336	-0.016	-0.016	0.000	0.000	0.000	0.000
35	C	57	LYS	1	1.024	1.053	19.310	-0.031	-0.031	0.000	0.000	0.000	0.000
36	C	58	SER	0	-0.088	-0.080	19.989	-0.006	-0.006	0.000	0.000	0.000	0.000
37	C	59	GLY	0	0.000	0.011	22.130	-0.002	-0.002	0.000	0.000	0.000	0.000
38	C	60	THR	0	-0.036	-0.028	20.850	-0.002	-0.002	0.000	0.000	0.000	0.000
39	C	61	ILE	0	0.006	0.017	18.809	-0.010	-0.010	0.000	0.000	0.000	0.000
40	C	62	PRO	0	0.072	0.009	14.946	0.014	0.014	0.000	0.000	0.000	0.000
41	C	63	LEU	0	0.063	0.113	15.176	-0.021	-0.021	0.000	0.000	0.000	0.000
42	C	64	THR	0	-0.035	-0.045	15.500	-0.005	-0.005	0.000	0.000	0.000	0.000
43	C	65	THR	0	0.016	-0.001	15.094	0.002	0.002	0.000	0.000	0.000	0.000
44	C	66	THR	0	-0.080	-0.104	10.437	-0.013	-0.013	0.000	0.000	0.000	0.000
45	C	67	ALA	0	0.015	0.006	11.293	-0.044	-0.044	0.000	0.000	0.000	0.000
46	C	68	LEU	0	0.001	-0.004	12.375	-0.011	-0.011	0.000	0.000	0.000	0.000
47	C	69	ASP	-1	-0.881	-0.955	10.342	-0.414	-0.414	0.000	0.000	0.000	0.000
48	C	70	CYS	0	-0.059	-0.008	8.126	-0.096	-0.096	0.000	0.000	0.000	0.000
49	C	71	ILE	0	0.025	-0.005	8.406	-0.041	-0.041	0.000	0.000	0.000	0.000
50	C	72	GLY	0	-0.017	-0.015	10.925	0.009	0.009	0.000	0.000	0.000	0.000
51	C	73	LYS	1	0.859	0.933	6.030	0.922	0.922	0.000	0.000	0.000	0.000
52	C	74	LEU	0	-0.076	-0.017	6.116	0.012	0.012	0.000	0.000	0.000	0.000
53	C	75	ILE	0	-0.019	0.014	8.291	0.043	0.043	0.000	0.000	0.000	0.000
54	C	97	LEU	0	0.017	-0.017	20.405	-0.001	-0.001	0.000	0.000	0.000	0.000
55	C	98	ILE	0	0.101	0.043	14.918	0.002	0.002	0.000	0.000	0.000	0.000
56	C	99	GLU	-1	-0.880	-0.943	18.344	-0.032	-0.032	0.000	0.000	0.000	0.000
57	C	100	ARG	1	0.950	0.971	20.712	-0.032	-0.032	0.000	0.000	0.000	0.000
58	C	101	ALA	0	0.033	0.016	15.878	0.002	0.002	0.000	0.000	0.000	0.000
59	C	102	ILE	0	-0.009	-0.001	17.963	-0.011	-0.011	0.000	0.000	0.000	0.000
60	C	103	ASP	-1	-0.899	-0.969	19.891	-0.015	-0.015	0.000	0.000	0.000	0.000
61	C	104	THR	0	0.013	0.026	18.043	0.007	0.007	0.000	0.000	0.000	0.000
62	C	105	ILE	0	-0.026	-0.001	16.497	-0.005	-0.005	0.000	0.000	0.000	0.000
63	C	106	CYS	0	-0.133	-0.081	19.680	-0.004	-0.004	0.000	0.000	0.000	0.000
64	C	107	ASP	-1	-0.882	-0.934	23.239	-0.014	-0.014	0.000	0.000	0.000	0.000
65	C	108	CYS	0	-0.072	-0.014	20.300	0.000	0.000	0.000	0.000	0.000	0.000
66	C	109	PHE	0	-0.072	-0.040	23.012	-0.002	-0.002	0.000	0.000	0.000	0.000
67	C	110	GLN	0	0.032	0.016	25.401	0.006	0.006	0.000	0.000	0.000	0.000
68	C	111	GLY	0	0.000	-0.023	28.867	0.003	0.003	0.000	0.000	0.000	0.000
69	C	112	GLU	-1	-0.977	-1.004	29.904	-0.033	-0.033	0.000	0.000	0.000	0.000
70	C	113	THR	0	0.018	0.007	30.316	-0.002	-0.002	0.000	0.000	0.000	0.000
71	C	114	THR	0	-0.078	-0.021	25.234	0.000	0.000	0.000	0.000	0.000	0.000
72	C	115	LEU	0	0.062	0.032	23.660	-0.002	-0.002	0.000	0.000	0.000	0.000
73	C	116	VAL	0	0.047	0.019	24.845	-0.003	-0.003	0.000	0.000	0.000	0.000
74	C	117	GLU	-1	-0.902	-0.963	20.182	-0.098	-0.098	0.000	0.000	0.000	0.000
75	C	118	ILE	0	0.061	0.033	19.828	-0.014	-0.014	0.000	0.000	0.000	0.000
76	C	119	GLN	0	0.034	0.010	20.205	-0.006	-0.006	0.000	0.000	0.000	0.000
77	C	120	LEU	0	-0.034	-0.009	19.640	-0.005	-0.005	0.000	0.000	0.000	0.000
78	C	121	GLN	0	0.010	-0.018	15.403	-0.004	-0.004	0.000	0.000	0.000	0.000
79	C	122	ILE	0	-0.003	0.049	16.861	-0.011	-0.011	0.000	0.000	0.000	0.000
80	C	123	VAL	0	0.005	-0.004	19.108	0.001	0.001	0.000	0.000	0.000	0.000
81	C	124	LYS	1	0.918	0.952	15.790	0.201	0.201	0.000	0.000	0.000	0.000
82	C	125	SER	0	0.031	-0.007	14.547	-0.022	-0.022	0.000	0.000	0.000	0.000
83	C	126	LEU	0	-0.009	-0.005	15.485	0.006	0.006	0.000	0.000	0.000	0.000
84	C	127	LEU	0	-0.035	-0.016	18.174	0.009	0.009	0.000	0.000	0.000	0.000
85	C	128	ALA	0	0.003	-0.007	12.949	0.007	0.007	0.000	0.000	0.000	0.000
86	C	129	ALA	0	0.024	0.023	14.537	0.000	0.000	0.000	0.000	0.000	0.000
87	C	130	VAL	0	-0.082	-0.048	16.088	0.011	0.011	0.000	0.000	0.000	0.000
88	C	131	LEU	0	0.004	-0.015	16.330	0.010	0.010	0.000	0.000	0.000	0.000
89	C	132	ASN	0	-0.062	-0.021	11.841	0.015	0.015	0.000	0.000	0.000	0.000
90	C	133	ASP	-1	-0.810	-0.905	14.863	-0.070	-0.070	0.000	0.000	0.000	0.000
91	C	134	LYS	1	0.916	0.951	16.845	0.019	0.019	0.000	0.000	0.000	0.000
92	C	135	ILE	0	-0.076	-0.043	19.397	0.004	0.004	0.000	0.000	0.000	0.000
93	C	136	ILE	0	-0.063	-0.005	17.395	0.007	0.007	0.000	0.000	0.000	0.000
94	C	137	VAL	0	0.050	0.025	19.747	0.000	0.000	0.000	0.000	0.000	0.000
95	C	138	HIS	1	0.840	0.904	22.321	0.028	0.028	0.000	0.000	0.000	0.000
96	C	139	GLY	0	0.023	0.011	26.086	0.002	0.002	0.000	0.000	0.000	0.000
97	C	140	ALA	0	-0.031	-0.033	28.132	-0.003	-0.003	0.000	0.000	0.000	0.000
98	C	141	GLY	0	0.129	0.088	24.276	-0.001	-0.001	0.000	0.000	0.000	0.000
99	C	142	LEU	0	0.012	-0.003	23.248	-0.006	-0.006	0.000	0.000	0.000	0.000
100	C	143	LEU	0	-0.073	-0.038	25.409	-0.003	-0.003	0.000	0.000	0.000	0.000
101	C	144	LYS	1	0.933	0.970	25.180	0.018	0.018	0.000	0.000	0.000	0.000
102	C	145	ALA	0	0.098	0.054	22.482	-0.002	-0.002	0.000	0.000	0.000	0.000
103	C	146	VAL	0	0.001	-0.007	24.104	-0.004	-0.004	0.000	0.000	0.000	0.000
104	C	147	ARG	1	0.930	0.956	26.842	0.026	0.026	0.000	0.000	0.000	0.000
105	C	148	GLN	0	0.036	0.056	24.359	0.004	0.004	0.000	0.000	0.000	0.000
106	C	149	VAL	0	0.057	0.025	23.233	-0.002	-0.002	0.000	0.000	0.000	0.000
107	C	150	TYR	0	0.004	0.010	25.875	0.000	0.000	0.000	0.000	0.000	0.000
108	C	151	ASN	0	-0.064	-0.064	29.300	0.003	0.003	0.000	0.000	0.000	0.000
109	C	152	ILE	0	0.023	0.030	24.028	0.002	0.002	0.000	0.000	0.000	0.000
110	C	153	PHE	0	-0.051	-0.028	28.257	0.000	0.000	0.000	0.000	0.000	0.000
111	C	154	LEU	0	-0.090	-0.053	30.108	0.001	0.001	0.000	0.000	0.000	0.000
112	C	155	LEU	0	0.013	0.026	31.705	0.002	0.002	0.000	0.000	0.000	0.000
113	C	156	SER	0	0.046	0.054	29.143	0.002	0.002	0.000	0.000	0.000	0.000
114	C	157	ARG	1	0.953	0.974	31.224	0.039	0.039	0.000	0.000	0.000	0.000
115	C	158	SER	0	0.077	0.025	28.524	-0.001	-0.001	0.000	0.000	0.000	0.000
116	C	159	THR	0	0.055	0.009	30.367	-0.002	-0.002	0.000	0.000	0.000	0.000
117	C	160	ALA	0	0.049	0.025	26.986	-0.001	-0.001	0.000	0.000	0.000	0.000
118	C	161	ASN	0	-0.002	0.005	24.983	-0.003	-0.003	0.000	0.000	0.000	0.000
119	C	162	GLN	0	0.001	0.018	27.182	0.000	0.000	0.000	0.000	0.000	0.000
120	C	163	GLN	0	0.013	0.002	28.852	0.001	0.001	0.000	0.000	0.000	0.000
121	C	164	VAL	0	0.023	0.015	22.596	0.000	0.000	0.000	0.000	0.000	0.000
122	C	165	ALA	0	0.026	0.026	25.157	-0.003	-0.003	0.000	0.000	0.000	0.000
123	C	166	GLN	0	0.009	0.010	26.252	0.002	0.002	0.000	0.000	0.000	0.000
124	C	167	GLY	0	-0.002	-0.002	26.851	0.002	0.002	0.000	0.000	0.000	0.000
125	C	168	THR	0	0.009	-0.012	21.559	-0.003	-0.003	0.000	0.000	0.000	0.000
126	C	169	LEU	0	0.006	0.000	24.350	0.002	0.002	0.000	0.000	0.000	0.000
127	C	170	THR	0	-0.025	-0.023	26.804	0.005	0.005	0.000	0.000	0.000	0.000
128	C	171	GLN	0	0.049	0.033	20.781	0.004	0.004	0.000	0.000	0.000	0.000
129	C	172	MET	0	-0.025	0.058	22.624	0.001	0.001	0.000	0.000	0.000	0.000
130	C	173	VAL	0	-0.028	-0.019	24.961	0.004	0.004	0.000	0.000	0.000	0.000
131	C	174	GLY	0	-0.006	-0.001	28.355	0.004	0.004	0.000	0.000	0.000	0.000
132	C	175	THR	0	0.072	-0.023	22.768	0.001	0.001	0.000	0.000	0.000	0.000
133	C	176	VAL	0	-0.078	-0.029	26.103	0.004	0.004	0.000	0.000	0.000	0.000
134	C	177	PHE	0	-0.015	-0.034	27.687	0.005	0.005	0.000	0.000	0.000	0.000
135	C	178	GLU	-1	-0.880	-0.925	27.372	-0.061	-0.061	0.000	0.000	0.000	0.000
136	C	179	ARG	1	0.929	0.968	23.072	0.057	0.057	0.000	0.000	0.000	0.000
137	C	180	VAL	0	-0.045	-0.032	27.795	0.003	0.003	0.000	0.000	0.000	0.000
138	C	181	LYS	1	0.887	0.950	31.175	0.040	0.040	0.000	0.000	0.000	0.000
139	C	182	THR	0	-0.011	-0.011	28.200	0.002	0.002	0.000	0.000	0.000	0.000
140	C	183	ARG	1	0.864	0.963	30.161	0.023	0.023	0.000	0.000	0.000	0.000
141	C	184	LEU	0	-0.011	-0.006	31.441	0.002	0.002	0.000	0.000	0.000	0.000
142	C	244	LYS	1	0.948	0.957	65.532	0.010	0.010	0.000	0.000	0.000	0.000
143	C	245	LEU	0	-0.021	0.005	57.575	0.000	0.000	0.000	0.000	0.000	0.000
144	C	246	THR	0	-0.044	-0.025	61.018	0.000	0.000	0.000	0.000	0.000	0.000
145	C	247	LEU	0	0.036	0.000	54.537	0.000	0.000	0.000	0.000	0.000	0.000
146	C	248	LYS	1	0.954	0.961	56.031	0.010	0.010	0.000	0.000	0.000	0.000
147	C	249	ASP	-1	-0.789	-0.882	56.394	-0.010	-0.010	0.000	0.000	0.000	0.000
148	C	250	LEU	0	-0.038	-0.015	52.725	0.000	0.000	0.000	0.000	0.000	0.000
149	C	251	GLU	-1	-0.783	-0.864	51.882	-0.014	-0.014	0.000	0.000	0.000	0.000
150	C	252	HIS	0	0.015	0.088	51.637	0.000	0.000	0.000	0.000	0.000	0.000
151	C	253	ARG	1	0.903	0.969	49.693	0.012	0.012	0.000	0.000	0.000	0.000
152	C	303	GLU	-1	-0.820	-0.912	31.382	-0.015	-0.015	0.000	0.000	0.000	0.000
153	C	304	ALA	0	0.034	0.014	31.151	-0.002	-0.002	0.000	0.000	0.000	0.000
154	C	305	TYR	0	-0.005	-0.023	25.881	-0.001	-0.001	0.000	0.000	0.000	0.000
155	C	306	ILE	0	0.036	0.029	30.819	-0.002	-0.002	0.000	0.000	0.000	0.000
156	C	307	ARG	1	0.950	0.983	33.184	0.014	0.014	0.000	0.000	0.000	0.000
157	C	308	ASP	-1	-0.759	-0.878	28.370	-0.027	-0.027	0.000	0.000	0.000	0.000
158	C	309	ALA	0	0.017	0.015	31.415	-0.001	-0.001	0.000	0.000	0.000	0.000
159	C	310	TYR	0	-0.031	-0.019	33.055	0.000	0.000	0.000	0.000	0.000	0.000
160	C	311	LEU	0	-0.028	-0.035	33.326	0.001	0.001	0.000	0.000	0.000	0.000
161	C	312	VAL	0	0.034	0.030	29.984	0.000	0.000	0.000	0.000	0.000	0.000
162	C	313	PHE	0	0.039	0.014	33.152	0.000	0.000	0.000	0.000	0.000	0.000
163	C	314	ARG	1	0.988	0.997	36.330	0.018	0.018	0.000	0.000	0.000	0.000
164	C	315	SER	0	-0.086	-0.030	34.171	0.002	0.002	0.000	0.000	0.000	0.000
165	C	316	PHE	0	0.047	0.006	31.186	0.001	0.001	0.000	0.000	0.000	0.000
166	C	317	CYS	0	0.036	0.035	37.020	0.001	0.001	0.000	0.000	0.000	0.000
167	C	318	ASN	0	0.003	0.032	40.216	0.002	0.002	0.000	0.000	0.000	0.000
168	C	319	LEU	0	-0.131	-0.039	35.708	0.001	0.001	0.000	0.000	0.000	0.000
169	C	320	SER	0	-0.012	-0.038	39.805	0.000	0.000	0.000	0.000	0.000	0.000
170	C	321	THR	0	-0.064	-0.045	41.880	0.001	0.001	0.000	0.000	0.000	0.000
171	C	322	LYS	1	0.938	0.975	41.054	0.021	0.021	0.000	0.000	0.000	0.000
172	C	323	ILE	0	0.073	0.019	45.559	-0.001	-0.001	0.000	0.000	0.000	0.000
173	C	324	LEU	0	0.045	0.014	44.958	0.000	0.000	0.000	0.000	0.000	0.000
174	C	325	PRO	0	-0.051	-0.012	43.912	-0.001	-0.001	0.000	0.000	0.000	0.000
175	C	326	PRO	0	0.011	0.014	46.544	0.000	0.000	0.000	0.000	0.000	0.000
176	C	327	ASP	-1	-0.826	-0.933	50.143	-0.014	-0.014	0.000	0.000	0.000	0.000
177	C	328	GLN	0	-0.043	0.002	46.494	0.001	0.001	0.000	0.000	0.000	0.000
178	C	329	LEU	0	-0.037	-0.047	49.010	-0.001	-0.001	0.000	0.000	0.000	0.000
179	C	330	TYR	0	-0.034	0.007	49.213	-0.001	-0.001	0.000	0.000	0.000	0.000
180	C	331	ASP	-1	-0.816	-0.919	45.010	-0.028	-0.028	0.000	0.000	0.000	0.000
181	C	332	LEU	0	-0.023	-0.020	43.200	-0.001	-0.001	0.000	0.000	0.000	0.000
182	C	333	ARG	1	0.883	0.943	41.302	0.026	0.026	0.000	0.000	0.000	0.000
183	C	334	GLY	0	0.059	0.038	40.699	-0.001	-0.001	0.000	0.000	0.000	0.000
184	C	335	GLN	0	-0.001	-0.022	37.336	-0.002	-0.002	0.000	0.000	0.000	0.000
185	C	336	PRO	0	0.040	0.027	39.760	-0.001	-0.001	0.000	0.000	0.000	0.000
186	C	337	MET	0	0.061	0.031	41.773	-0.001	-0.001	0.000	0.000	0.000	0.000
187	C	338	ARG	1	0.847	0.926	34.058	0.041	0.041	0.000	0.000	0.000	0.000
188	C	339	SER	0	-0.036	-0.018	37.196	-0.001	-0.001	0.000	0.000	0.000	0.000
189	C	340	LYS	1	0.809	0.896	38.277	0.022	0.022	0.000	0.000	0.000	0.000
190	C	341	LEU	0	-0.009	-0.014	39.822	0.000	0.000	0.000	0.000	0.000	0.000
191	C	342	ILE	0	-0.007	0.009	32.784	-0.001	-0.001	0.000	0.000	0.000	0.000
192	C	343	SER	0	-0.026	-0.019	36.030	-0.001	-0.001	0.000	0.000	0.000	0.000
193	C	344	LEU	0	0.010	-0.001	37.475	0.000	0.000	0.000	0.000	0.000	0.000
194	C	345	HIS	0	0.049	0.028	34.828	0.002	0.002	0.000	0.000	0.000	0.000
195	C	346	LEU	0	-0.005	0.007	31.808	-0.001	-0.001	0.000	0.000	0.000	0.000
196	C	347	ILE	0	-0.040	-0.014	35.364	0.000	0.000	0.000	0.000	0.000	0.000
197	C	348	HIS	0	0.021	0.003	38.160	-0.001	-0.001	0.000	0.000	0.000	0.000
198	C	349	THR	0	0.019	0.009	33.043	-0.001	-0.001	0.000	0.000	0.000	0.000
199	C	350	LEU	0	-0.064	-0.036	32.015	0.000	0.000	0.000	0.000	0.000	0.000
200	C	351	LEU	0	-0.033	-0.021	35.500	0.001	0.001	0.000	0.000	0.000	0.000
201	C	352	ASN	0	-0.015	-0.014	37.711	0.003	0.003	0.000	0.000	0.000	0.000
202	C	353	ASN	0	-0.022	0.002	33.177	0.001	0.001	0.000	0.000	0.000	0.000
203	C	354	HIS	0	-0.027	-0.022	31.145	0.002	0.002	0.000	0.000	0.000	0.000
204	C	355	ILE	0	0.091	0.045	36.276	0.002	0.002	0.000	0.000	0.000	0.000
205	C	356	THR	0	0.029	0.003	37.459	0.001	0.001	0.000	0.000	0.000	0.000
206	C	357	VAL	0	-0.036	-0.008	34.729	0.001	0.001	0.000	0.000	0.000	0.000
207	C	358	PHE	0	-0.074	-0.037	37.463	0.002	0.002	0.000	0.000	0.000	0.000
208	C	359	THR	0	0.021	-0.003	41.048	0.001	0.001	0.000	0.000	0.000	0.000
209	C	360	SER	0	-0.024	0.012	40.155	0.002	0.002	0.000	0.000	0.000	0.000
210	C	376	PHE	0	0.034	0.017	37.015	0.001	0.001	0.000	0.000	0.000	0.000
211	C	377	LEU	0	0.091	0.070	42.417	0.000	0.000	0.000	0.000	0.000	0.000
212	C	378	GLN	0	0.009	-0.114	43.911	0.000	0.000	0.000	0.000	0.000	0.000
213	C	379	ALA	0	-0.006	-0.022	42.267	0.001	0.001	0.000	0.000	0.000	0.000
214	C	380	ILE	0	-0.040	-0.017	40.196	0.000	0.000	0.000	0.000	0.000	0.000
215	C	381	LYS	1	0.900	1.059	43.027	0.016	0.016	0.000	0.000	0.000	0.000
216	C	382	TYR	0	-0.153	-0.166	46.059	0.000	0.000	0.000	0.000	0.000	0.000
217	C	383	TYR	0	0.030	0.005	41.147	0.000	0.000	0.000	0.000	0.000	0.000
218	C	384	LEU	0	0.030	0.007	43.011	-0.001	-0.001	0.000	0.000	0.000	0.000
219	C	385	CYS	0	-0.016	-0.008	44.827	0.000	0.000	0.000	0.000	0.000	0.000
220	C	386	LEU	0	0.023	0.046	45.664	0.000	0.000	0.000	0.000	0.000	0.000
221	C	387	SER	0	-0.056	-0.033	44.055	0.000	0.000	0.000	0.000	0.000	0.000
222	C	388	ILE	0	0.046	0.020	46.103	-0.001	-0.001	0.000	0.000	0.000	0.000
223	C	389	THR	0	0.020	0.002	48.849	0.000	0.000	0.000	0.000	0.000	0.000
224	C	390	ARG	1	0.789	0.894	48.213	0.015	0.015	0.000	0.000	0.000	0.000
225	C	391	ASN	0	-0.044	-0.015	45.366	0.000	0.000	0.000	0.000	0.000	0.000
226	C	392	GLY	0	0.054	0.028	49.014	-0.001	-0.001	0.000	0.000	0.000	0.000
227	C	393	ALA	0	-0.007	-0.014	51.309	0.001	0.001	0.000	0.000	0.000	0.000
228	C	394	SER	0	0.022	0.038	49.349	0.001	0.001	0.000	0.000	0.000	0.000
229	C	395	SER	0	0.000	-0.007	52.209	0.000	0.000	0.000	0.000	0.000	0.000
230	C	396	VAL	0	-0.016	-0.011	47.301	0.000	0.000	0.000	0.000	0.000	0.000
231	C	397	ASP	-1	-0.751	-0.882	49.412	-0.023	-0.023	0.000	0.000	0.000	0.000
232	C	398	ARG	1	0.962	0.989	40.339	0.034	0.034	0.000	0.000	0.000	0.000
233	C	399	VAL	0	0.008	-0.005	44.964	-0.001	-0.001	0.000	0.000	0.000	0.000
234	C	400	PHE	0	0.019	0.011	46.361	0.000	0.000	0.000	0.000	0.000	0.000
235	C	401	ASP	-1	-0.830	-0.916	46.506	-0.026	-0.026	0.000	0.000	0.000	0.000
236	C	402	ILE	0	-0.031	-0.020	40.854	0.000	0.000	0.000	0.000	0.000	0.000
237	C	403	CYS	0	-0.034	-0.019	44.686	0.000	0.000	0.000	0.000	0.000	0.000
238	C	404	CYS	0	-0.002	0.012	47.004	0.001	0.001	0.000	0.000	0.000	0.000
239	C	405	GLU	-1	-0.828	-0.891	44.235	-0.028	-0.028	0.000	0.000	0.000	0.000
240	C	406	ILE	0	-0.038	-0.023	42.309	0.000	0.000	0.000	0.000	0.000	0.000
241	C	407	PHE	0	-0.001	-0.010	45.268	0.001	0.001	0.000	0.000	0.000	0.000
242	C	408	TRP	0	0.065	0.025	46.531	0.001	0.001	0.000	0.000	0.000	0.000
243	C	409	LEU	0	-0.017	-0.006	42.050	0.001	0.001	0.000	0.000	0.000	0.000
244	C	410	MET	0	-0.052	-0.030	46.421	0.001	0.001	0.000	0.000	0.000	0.000
245	C	411	LEU	0	-0.022	-0.001	48.482	0.001	0.001	0.000	0.000	0.000	0.000
246	C	412	LYS	1	0.932	0.983	46.158	0.026	0.026	0.000	0.000	0.000	0.000
247	C	413	TYR	0	0.016	-0.004	44.134	0.000	0.000	0.000	0.000	0.000	0.000
248	C	414	MET	0	-0.051	-0.012	45.120	0.000	0.000	0.000	0.000	0.000	0.000
249	C	415	ARG	1	0.983	0.985	49.358	0.019	0.019	0.000	0.000	0.000	0.000
250	C	416	SER	0	-0.010	-0.011	52.674	0.000	0.000	0.000	0.000	0.000	0.000
251	C	417	SER	0	-0.036	-0.029	50.050	0.000	0.000	0.000	0.000	0.000	0.000
252	C	418	PHE	0	0.015	0.005	46.815	0.000	0.000	0.000	0.000	0.000	0.000
253	C	419	LYS	1	0.975	1.013	52.731	0.013	0.013	0.000	0.000	0.000	0.000
254	C	420	ASN	0	0.064	0.028	56.371	0.000	0.000	0.000	0.000	0.000	0.000
255	C	421	GLU	-1	-0.811	-0.921	52.078	-0.014	-0.014	0.000	0.000	0.000	0.000
256	C	422	ILE	0	-0.041	-0.025	52.627	0.000	0.000	0.000	0.000	0.000	0.000
257	C	423	GLU	-1	-0.896	-0.952	54.995	-0.012	-0.012	0.000	0.000	0.000	0.000
258	C	424	VAL	0	0.006	0.018	56.741	0.000	0.000	0.000	0.000	0.000	0.000
259	C	425	PHE	0	-0.010	-0.016	50.947	0.000	0.000	0.000	0.000	0.000	0.000
260	C	426	LEU	0	0.012	-0.005	55.835	0.000	0.000	0.000	0.000	0.000	0.000
261	C	427	ASN	0	-0.041	-0.029	58.189	0.000	0.000	0.000	0.000	0.000	0.000
262	C	428	GLU	-1	-0.863	-0.940	59.482	-0.012	-0.012	0.000	0.000	0.000	0.000
263	C	429	ILE	0	-0.045	-0.003	53.754	0.000	0.000	0.000	0.000	0.000	0.000
264	C	430	TYR	0	-0.014	-0.013	51.301	0.000	0.000	0.000	0.000	0.000	0.000
265	C	431	LEU	0	0.010	0.004	58.069	0.000	0.000	0.000	0.000	0.000	0.000
266	C	432	ALA	0	0.028	0.021	60.897	0.000	0.000	0.000	0.000	0.000	0.000
267	C	433	LEU	0	-0.050	-0.022	56.549	0.000	0.000	0.000	0.000	0.000	0.000
268	C	434	LEU	0	-0.067	-0.046	59.838	0.000	0.000	0.000	0.000	0.000	0.000
269	C	435	ALA	0	0.018	0.027	62.596	0.000	0.000	0.000	0.000	0.000	0.000
270	C	436	ARG	1	0.899	0.952	59.421	0.015	0.015	0.000	0.000	0.000	0.000
271	C	437	ARG	1	0.996	0.974	64.449	0.012	0.012	0.000	0.000	0.000	0.000
272	C	438	ASN	0	-0.021	-0.007	64.087	-0.001	-0.001	0.000	0.000	0.000	0.000
273	C	439	ALA	0	-0.014	0.021	60.330	0.000	0.000	0.000	0.000	0.000	0.000
274	C	440	PRO	0	0.062	0.025	56.886	0.000	0.000	0.000	0.000	0.000	0.000
275	C	441	LEU	0	0.014	-0.009	58.795	0.000	0.000	0.000	0.000	0.000	0.000
276	C	442	SER	0	-0.004	-0.012	54.127	0.000	0.000	0.000	0.000	0.000	0.000
277	C	443	GLN	0	-0.001	-0.012	53.167	0.000	0.000	0.000	0.000	0.000	0.000
278	C	444	LYS	1	0.900	0.962	55.199	0.015	0.015	0.000	0.000	0.000	0.000
279	C	445	LEU	0	0.024	0.001	56.731	0.000	0.000	0.000	0.000	0.000	0.000
280	C	446	THR	0	0.013	0.022	50.918	0.000	0.000	0.000	0.000	0.000	0.000
281	C	447	PHE	0	0.019	0.000	53.446	0.000	0.000	0.000	0.000	0.000	0.000
282	C	448	VAL	0	-0.016	-0.014	55.147	0.000	0.000	0.000	0.000	0.000	0.000
283	C	449	GLY	0	0.016	0.016	54.252	0.000	0.000	0.000	0.000	0.000	0.000
284	C	450	ILE	0	-0.013	-0.016	49.704	0.000	0.000	0.000	0.000	0.000	0.000
285	C	451	LEU	0	-0.027	-0.020	53.004	0.000	0.000	0.000	0.000	0.000	0.000
286	C	452	LYS	1	0.947	0.983	55.603	0.020	0.020	0.000	0.000	0.000	0.000
287	C	453	ARG	1	0.859	0.911	46.668	0.026	0.026	0.000	0.000	0.000	0.000
288	C	454	LEU	0	-0.051	-0.023	53.413	0.000	0.000	0.000	0.000	0.000	0.000
289	C	455	CYS	0	-0.098	-0.049	55.667	0.001	0.001	0.000	0.000	0.000	0.000
290	C	456	GLU	-1	-0.965	-0.970	50.249	-0.024	-0.024	0.000	0.000	0.000	0.000
291	C	457	ASP	-1	-0.981	-0.975	52.217	-0.022	-0.022	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:7:VAL)