FMO DATABASE

FMODB ID: LZ619

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4037847.667672
FMO2-HF: Nuclear repulsion	3922416.390946
FMO2-HF: Total energy	-115431.276726
FMO2-MP2: Total energy	-115766.985594

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.
-1.542	1.732	0.03	-1.577	-1.728	-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 : 0.017 / q_NPA : -0.007

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	-0.001	-0.020	2.925	-2.975	0.142	0.031	-1.562	-1.587	-0.003
4	C	10	SER	0	-0.051	-0.031	4.606	-0.088	0.069	-0.001	-0.015	-0.141	0.000
5	C	11	LEU	0	-0.027	-0.013	7.333	0.057	0.057	0.000	0.000	0.000	0.000
6	C	12	ASP	-1	-0.807	-0.896	5.485	0.411	0.411	0.000	0.000	0.000	0.000
7	C	13	ILE	0	-0.084	-0.027	8.584	-0.040	-0.040	0.000	0.000	0.000	0.000
8	C	14	ILE	0	-0.064	-0.016	10.817	0.011	0.011	0.000	0.000	0.000	0.000
9	C	22	LYS	1	0.985	0.975	21.125	0.002	0.002	0.000	0.000	0.000	0.000
10	C	23	GLN	0	0.032	0.017	21.296	-0.002	-0.002	0.000	0.000	0.000	0.000
11	C	24	LEU	0	-0.030	-0.012	16.143	0.012	0.012	0.000	0.000	0.000	0.000
12	C	25	ALA	0	0.013	0.020	16.923	0.017	0.017	0.000	0.000	0.000	0.000
13	C	26	GLU	-1	-0.782	-0.901	16.736	0.114	0.114	0.000	0.000	0.000	0.000
14	C	27	LEU	0	-0.074	-0.039	18.090	0.029	0.029	0.000	0.000	0.000	0.000
15	C	28	ALA	0	0.020	0.010	12.901	0.036	0.036	0.000	0.000	0.000	0.000
16	C	29	GLU	-1	-0.910	-0.959	13.104	0.249	0.249	0.000	0.000	0.000	0.000
17	C	30	LYS	1	0.909	0.959	14.668	-0.135	-0.135	0.000	0.000	0.000	0.000
18	C	31	ALA	0	-0.039	-0.017	12.807	0.025	0.025	0.000	0.000	0.000	0.000
19	C	32	LEU	0	-0.042	-0.009	8.112	0.130	0.130	0.000	0.000	0.000	0.000
20	C	33	ALA	0	-0.103	-0.044	11.440	0.064	0.064	0.000	0.000	0.000	0.000
21	C	43	PRO	0	0.014	-0.014	8.945	0.003	0.003	0.000	0.000	0.000	0.000
22	C	44	ASP	-1	-0.844	-0.920	11.629	0.192	0.192	0.000	0.000	0.000	0.000
23	C	45	PRO	0	0.005	-0.014	12.254	0.025	0.025	0.000	0.000	0.000	0.000
24	C	46	GLU	-1	-0.929	-0.960	13.305	0.098	0.098	0.000	0.000	0.000	0.000
25	C	47	VAL	0	-0.044	-0.023	13.314	-0.021	-0.021	0.000	0.000	0.000	0.000
26	C	48	VAL	0	0.007	0.013	9.069	0.014	0.014	0.000	0.000	0.000	0.000
27	C	49	PHE	0	-0.029	-0.014	12.294	-0.066	-0.066	0.000	0.000	0.000	0.000
28	C	50	ALA	0	0.040	0.022	14.234	-0.034	-0.034	0.000	0.000	0.000	0.000
29	C	51	PRO	0	0.008	-0.005	14.327	-0.036	-0.036	0.000	0.000	0.000	0.000
30	C	52	LEU	0	0.029	0.014	9.899	-0.050	-0.050	0.000	0.000	0.000	0.000
31	C	53	GLN	0	0.014	0.004	14.472	-0.026	-0.026	0.000	0.000	0.000	0.000
32	C	54	LEU	0	-0.043	-0.005	17.644	-0.021	-0.021	0.000	0.000	0.000	0.000
33	C	55	ALA	0	0.036	0.016	16.053	-0.011	-0.011	0.000	0.000	0.000	0.000
34	C	56	THR	0	-0.055	-0.030	16.741	-0.022	-0.022	0.000	0.000	0.000	0.000
35	C	57	LYS	1	0.979	0.993	18.997	0.008	0.008	0.000	0.000	0.000	0.000
36	C	58	SER	0	-0.049	-0.042	19.502	-0.003	-0.003	0.000	0.000	0.000	0.000
37	C	59	GLY	0	0.015	0.025	22.269	-0.001	-0.001	0.000	0.000	0.000	0.000
38	C	60	THR	0	-0.054	-0.039	21.528	-0.003	-0.003	0.000	0.000	0.000	0.000
39	C	61	ILE	0	0.007	0.023	18.973	-0.012	-0.012	0.000	0.000	0.000	0.000
40	C	62	PRO	0	0.048	0.003	15.086	0.018	0.018	0.000	0.000	0.000	0.000
41	C	63	LEU	0	0.014	0.032	15.526	-0.033	-0.033	0.000	0.000	0.000	0.000
42	C	64	THR	0	0.027	0.008	15.557	-0.007	-0.007	0.000	0.000	0.000	0.000
43	C	65	THR	0	0.015	-0.002	15.921	0.007	0.007	0.000	0.000	0.000	0.000
44	C	66	THR	0	-0.040	-0.029	10.515	-0.039	-0.039	0.000	0.000	0.000	0.000
45	C	67	ALA	0	0.031	0.022	11.173	-0.059	-0.059	0.000	0.000	0.000	0.000
46	C	68	LEU	0	-0.004	-0.020	12.340	0.006	0.006	0.000	0.000	0.000	0.000
47	C	69	ASP	-1	-0.830	-0.914	10.283	-0.598	-0.598	0.000	0.000	0.000	0.000
48	C	70	CYS	0	-0.037	0.010	6.800	0.002	0.002	0.000	0.000	0.000	0.000
49	C	71	ILE	0	0.039	0.001	8.346	0.023	0.023	0.000	0.000	0.000	0.000
50	C	72	GLY	0	-0.026	-0.014	10.948	0.030	0.030	0.000	0.000	0.000	0.000
51	C	73	LYS	1	0.781	0.884	5.821	0.880	0.880	0.000	0.000	0.000	0.000
52	C	74	LEU	0	-0.007	0.013	6.013	0.048	0.048	0.000	0.000	0.000	0.000
53	C	75	ILE	0	-0.063	-0.014	8.127	0.055	0.055	0.000	0.000	0.000	0.000
54	C	97	LEU	0	0.036	0.004	20.711	-0.002	-0.002	0.000	0.000	0.000	0.000
55	C	98	ILE	0	0.113	0.049	15.046	-0.008	-0.008	0.000	0.000	0.000	0.000
56	C	99	GLU	-1	-0.880	-0.939	18.250	-0.014	-0.014	0.000	0.000	0.000	0.000
57	C	100	ARG	1	0.932	0.947	20.657	-0.049	-0.049	0.000	0.000	0.000	0.000
58	C	101	ALA	0	0.037	0.026	15.688	-0.005	-0.005	0.000	0.000	0.000	0.000
59	C	102	ILE	0	0.012	0.004	17.780	-0.018	-0.018	0.000	0.000	0.000	0.000
60	C	103	ASP	-1	-0.878	-0.930	19.841	-0.012	-0.012	0.000	0.000	0.000	0.000
61	C	104	THR	0	0.031	0.007	18.033	0.000	0.000	0.000	0.000	0.000	0.000
62	C	105	ILE	0	0.007	0.016	15.656	-0.011	-0.011	0.000	0.000	0.000	0.000
63	C	106	CYS	0	-0.099	-0.053	19.413	-0.006	-0.006	0.000	0.000	0.000	0.000
64	C	107	ASP	-1	-0.836	-0.916	23.048	-0.026	-0.026	0.000	0.000	0.000	0.000
65	C	108	CYS	0	-0.019	0.010	20.762	-0.001	-0.001	0.000	0.000	0.000	0.000
66	C	109	PHE	0	-0.075	-0.037	23.110	-0.005	-0.005	0.000	0.000	0.000	0.000
67	C	110	GLN	0	0.010	0.001	25.531	0.008	0.008	0.000	0.000	0.000	0.000
68	C	111	GLY	0	0.031	0.018	28.868	0.004	0.004	0.000	0.000	0.000	0.000
69	C	112	GLU	-1	-0.847	-0.900	29.820	-0.050	-0.050	0.000	0.000	0.000	0.000
70	C	113	THR	0	0.014	0.010	30.723	-0.002	-0.002	0.000	0.000	0.000	0.000
71	C	114	THR	0	-0.076	-0.034	25.015	-0.002	-0.002	0.000	0.000	0.000	0.000
72	C	115	LEU	0	0.078	0.033	23.714	-0.001	-0.001	0.000	0.000	0.000	0.000
73	C	116	VAL	0	0.017	0.012	24.765	-0.001	-0.001	0.000	0.000	0.000	0.000
74	C	117	GLU	-1	-0.853	-0.940	20.069	-0.134	-0.134	0.000	0.000	0.000	0.000
75	C	118	ILE	0	0.053	0.028	19.448	-0.012	-0.012	0.000	0.000	0.000	0.000
76	C	119	GLN	0	-0.002	0.013	20.205	0.004	0.004	0.000	0.000	0.000	0.000
77	C	120	LEU	0	0.015	0.012	19.687	0.000	0.000	0.000	0.000	0.000	0.000
78	C	121	GLN	0	-0.001	-0.018	15.764	0.007	0.007	0.000	0.000	0.000	0.000
79	C	122	ILE	0	0.018	0.032	16.715	-0.007	-0.007	0.000	0.000	0.000	0.000
80	C	123	VAL	0	0.000	-0.006	18.837	0.005	0.005	0.000	0.000	0.000	0.000
81	C	124	LYS	1	0.944	0.969	15.631	0.213	0.213	0.000	0.000	0.000	0.000
82	C	125	SER	0	0.015	0.002	14.499	-0.014	-0.014	0.000	0.000	0.000	0.000
83	C	126	LEU	0	-0.042	-0.025	15.471	0.015	0.015	0.000	0.000	0.000	0.000
84	C	127	LEU	0	-0.038	-0.015	17.948	0.012	0.012	0.000	0.000	0.000	0.000
85	C	128	ALA	0	0.017	0.005	12.857	0.011	0.011	0.000	0.000	0.000	0.000
86	C	129	ALA	0	0.031	0.010	15.008	0.015	0.015	0.000	0.000	0.000	0.000
87	C	130	VAL	0	-0.065	-0.031	16.200	0.017	0.017	0.000	0.000	0.000	0.000
88	C	131	LEU	0	-0.028	-0.021	16.524	0.009	0.009	0.000	0.000	0.000	0.000
89	C	132	ASN	0	-0.010	-0.012	12.140	0.010	0.010	0.000	0.000	0.000	0.000
90	C	133	ASP	-1	-0.801	-0.893	14.580	0.025	0.025	0.000	0.000	0.000	0.000
91	C	134	LYS	1	0.925	0.953	16.572	-0.068	-0.068	0.000	0.000	0.000	0.000
92	C	135	ILE	0	-0.057	-0.025	19.284	0.002	0.002	0.000	0.000	0.000	0.000
93	C	136	ILE	0	-0.009	0.012	17.247	0.002	0.002	0.000	0.000	0.000	0.000
94	C	137	VAL	0	0.028	0.022	19.707	-0.005	-0.005	0.000	0.000	0.000	0.000
95	C	138	HIS	1	0.830	0.885	22.435	0.002	0.002	0.000	0.000	0.000	0.000
96	C	139	GLY	0	0.018	0.004	26.255	0.001	0.001	0.000	0.000	0.000	0.000
97	C	140	ALA	0	-0.006	-0.009	28.261	-0.004	-0.004	0.000	0.000	0.000	0.000
98	C	141	GLY	0	0.088	0.064	24.089	-0.003	-0.003	0.000	0.000	0.000	0.000
99	C	142	LEU	0	-0.003	0.001	23.578	-0.007	-0.007	0.000	0.000	0.000	0.000
100	C	143	LEU	0	-0.036	-0.027	25.203	-0.005	-0.005	0.000	0.000	0.000	0.000
101	C	144	LYS	1	0.783	0.901	24.776	0.016	0.016	0.000	0.000	0.000	0.000
102	C	145	ALA	0	0.076	0.035	22.125	-0.005	-0.005	0.000	0.000	0.000	0.000
103	C	146	VAL	0	0.001	-0.007	23.790	-0.006	-0.006	0.000	0.000	0.000	0.000
104	C	147	ARG	1	0.894	0.941	26.463	0.027	0.027	0.000	0.000	0.000	0.000
105	C	148	GLN	0	0.036	0.024	24.542	0.002	0.002	0.000	0.000	0.000	0.000
106	C	149	VAL	0	0.027	0.019	22.928	-0.005	-0.005	0.000	0.000	0.000	0.000
107	C	150	TYR	0	-0.032	-0.028	25.612	-0.001	-0.001	0.000	0.000	0.000	0.000
108	C	151	ASN	0	-0.015	-0.035	29.028	0.002	0.002	0.000	0.000	0.000	0.000
109	C	152	ILE	0	0.000	0.019	23.974	0.001	0.001	0.000	0.000	0.000	0.000
110	C	153	PHE	0	-0.025	-0.014	28.153	0.000	0.000	0.000	0.000	0.000	0.000
111	C	154	LEU	0	-0.076	-0.026	29.999	0.002	0.002	0.000	0.000	0.000	0.000
112	C	155	LEU	0	0.029	0.021	31.737	0.002	0.002	0.000	0.000	0.000	0.000
113	C	156	SER	0	0.031	0.018	28.449	0.001	0.001	0.000	0.000	0.000	0.000
114	C	157	ARG	1	0.803	0.873	30.927	0.051	0.051	0.000	0.000	0.000	0.000
115	C	158	SER	0	0.041	0.018	28.575	-0.004	-0.004	0.000	0.000	0.000	0.000
116	C	159	THR	0	0.044	0.005	29.834	-0.002	-0.002	0.000	0.000	0.000	0.000
117	C	160	ALA	0	0.059	0.037	26.772	0.001	0.001	0.000	0.000	0.000	0.000
118	C	161	ASN	0	0.000	-0.007	24.261	-0.009	-0.009	0.000	0.000	0.000	0.000
119	C	162	GLN	0	-0.037	-0.004	26.641	0.003	0.003	0.000	0.000	0.000	0.000
120	C	163	GLN	0	0.032	0.003	28.737	0.000	0.000	0.000	0.000	0.000	0.000
121	C	164	VAL	0	0.024	0.015	22.045	0.001	0.001	0.000	0.000	0.000	0.000
122	C	165	ALA	0	0.026	0.028	24.779	-0.001	-0.001	0.000	0.000	0.000	0.000
123	C	166	GLN	0	0.001	0.001	25.972	0.003	0.003	0.000	0.000	0.000	0.000
124	C	167	GLY	0	-0.001	0.011	26.586	0.005	0.005	0.000	0.000	0.000	0.000
125	C	168	THR	0	-0.003	-0.014	21.529	0.000	0.000	0.000	0.000	0.000	0.000
126	C	169	LEU	0	0.004	-0.004	24.132	0.004	0.004	0.000	0.000	0.000	0.000
127	C	170	THR	0	-0.033	-0.036	26.789	0.007	0.007	0.000	0.000	0.000	0.000
128	C	171	GLN	0	0.038	0.026	20.657	0.001	0.001	0.000	0.000	0.000	0.000
129	C	172	MET	0	-0.043	0.005	22.133	0.003	0.003	0.000	0.000	0.000	0.000
130	C	173	VAL	0	-0.014	-0.020	24.830	0.006	0.006	0.000	0.000	0.000	0.000
131	C	174	GLY	0	-0.005	0.007	28.179	0.005	0.005	0.000	0.000	0.000	0.000
132	C	175	THR	0	0.062	0.014	22.297	0.003	0.003	0.000	0.000	0.000	0.000
133	C	176	VAL	0	-0.040	-0.012	25.685	0.005	0.005	0.000	0.000	0.000	0.000
134	C	177	PHE	0	0.007	-0.014	27.583	0.005	0.005	0.000	0.000	0.000	0.000
135	C	178	GLU	-1	-0.907	-0.946	26.946	-0.043	-0.043	0.000	0.000	0.000	0.000
136	C	179	ARG	1	0.843	0.937	22.058	0.033	0.033	0.000	0.000	0.000	0.000
137	C	180	VAL	0	-0.042	-0.029	27.778	0.004	0.004	0.000	0.000	0.000	0.000
138	C	181	LYS	1	0.874	0.918	31.445	0.029	0.029	0.000	0.000	0.000	0.000
139	C	182	THR	0	-0.022	-0.017	27.345	0.001	0.001	0.000	0.000	0.000	0.000
140	C	183	ARG	1	0.833	0.913	30.359	0.002	0.002	0.000	0.000	0.000	0.000
141	C	184	LEU	0	0.005	0.017	31.327	0.003	0.003	0.000	0.000	0.000	0.000
142	C	244	LYS	1	0.942	0.958	64.926	0.009	0.009	0.000	0.000	0.000	0.000
143	C	245	LEU	0	-0.026	0.000	57.277	0.000	0.000	0.000	0.000	0.000	0.000
144	C	246	THR	0	-0.027	-0.030	60.734	0.000	0.000	0.000	0.000	0.000	0.000
145	C	247	LEU	0	0.035	-0.007	54.417	0.000	0.000	0.000	0.000	0.000	0.000
146	C	248	LYS	1	0.915	0.943	55.813	0.010	0.010	0.000	0.000	0.000	0.000
147	C	249	ASP	-1	-0.822	-0.873	56.368	-0.008	-0.008	0.000	0.000	0.000	0.000
148	C	250	LEU	0	-0.040	-0.023	52.436	0.000	0.000	0.000	0.000	0.000	0.000
149	C	251	GLU	-1	-0.832	-0.903	51.750	-0.012	-0.012	0.000	0.000	0.000	0.000
150	C	252	HIS	0	-0.025	0.002	51.647	0.000	0.000	0.000	0.000	0.000	0.000
151	C	253	ARG	1	0.903	0.966	49.486	0.009	0.009	0.000	0.000	0.000	0.000
152	C	303	GLU	-1	-0.829	-0.924	31.584	0.001	0.001	0.000	0.000	0.000	0.000
153	C	304	ALA	0	0.016	0.011	31.128	-0.003	-0.003	0.000	0.000	0.000	0.000
154	C	305	TYR	0	0.048	0.021	25.499	-0.001	-0.001	0.000	0.000	0.000	0.000
155	C	306	ILE	0	0.031	0.025	30.610	-0.003	-0.003	0.000	0.000	0.000	0.000
156	C	307	ARG	1	0.943	0.977	33.582	0.003	0.003	0.000	0.000	0.000	0.000
157	C	308	ASP	-1	-0.755	-0.866	28.796	-0.010	-0.010	0.000	0.000	0.000	0.000
158	C	309	ALA	0	0.037	0.015	31.282	-0.002	-0.002	0.000	0.000	0.000	0.000
159	C	310	TYR	0	-0.071	-0.043	32.726	-0.001	-0.001	0.000	0.000	0.000	0.000
160	C	311	LEU	0	-0.036	-0.027	33.052	-0.001	-0.001	0.000	0.000	0.000	0.000
161	C	312	VAL	0	0.031	0.021	29.754	-0.001	-0.001	0.000	0.000	0.000	0.000
162	C	313	PHE	0	0.040	0.011	32.926	-0.001	-0.001	0.000	0.000	0.000	0.000
163	C	314	ARG	1	0.949	0.978	36.163	0.011	0.011	0.000	0.000	0.000	0.000
164	C	315	SER	0	-0.024	0.005	34.275	0.001	0.001	0.000	0.000	0.000	0.000
165	C	316	PHE	0	0.028	0.011	31.115	0.000	0.000	0.000	0.000	0.000	0.000
166	C	317	CYS	0	-0.007	0.007	36.895	0.000	0.000	0.000	0.000	0.000	0.000
167	C	318	ASN	0	-0.058	-0.047	40.004	0.001	0.001	0.000	0.000	0.000	0.000
168	C	319	LEU	0	-0.048	0.008	35.769	0.001	0.001	0.000	0.000	0.000	0.000
169	C	320	SER	0	0.006	-0.015	39.753	0.000	0.000	0.000	0.000	0.000	0.000
170	C	321	THR	0	-0.012	0.005	41.881	0.000	0.000	0.000	0.000	0.000	0.000
171	C	322	LYS	1	0.854	0.923	41.797	0.020	0.020	0.000	0.000	0.000	0.000
172	C	323	ILE	0	0.057	0.006	45.362	-0.001	-0.001	0.000	0.000	0.000	0.000
173	C	324	LEU	0	0.071	0.043	44.652	0.000	0.000	0.000	0.000	0.000	0.000
174	C	325	PRO	0	-0.054	-0.018	43.679	-0.001	-0.001	0.000	0.000	0.000	0.000
175	C	326	PRO	0	-0.037	-0.016	46.361	0.000	0.000	0.000	0.000	0.000	0.000
176	C	327	ASP	-1	-0.800	-0.887	49.742	-0.017	-0.017	0.000	0.000	0.000	0.000
177	C	328	GLN	0	-0.044	-0.020	46.361	0.000	0.000	0.000	0.000	0.000	0.000
178	C	329	LEU	0	-0.057	-0.044	49.077	-0.001	-0.001	0.000	0.000	0.000	0.000
179	C	330	TYR	0	-0.026	-0.009	49.277	-0.001	-0.001	0.000	0.000	0.000	0.000
180	C	331	ASP	-1	-0.785	-0.859	44.827	-0.033	-0.033	0.000	0.000	0.000	0.000
181	C	332	LEU	0	-0.007	-0.014	43.343	-0.001	-0.001	0.000	0.000	0.000	0.000
182	C	333	ARG	1	0.846	0.892	40.377	0.033	0.033	0.000	0.000	0.000	0.000
183	C	334	GLY	0	0.042	0.027	40.349	-0.002	-0.002	0.000	0.000	0.000	0.000
184	C	335	GLN	0	-0.004	-0.011	37.061	-0.001	-0.001	0.000	0.000	0.000	0.000
185	C	336	PRO	0	0.037	0.016	39.298	-0.001	-0.001	0.000	0.000	0.000	0.000
186	C	337	MET	0	0.056	0.026	41.639	0.001	0.001	0.000	0.000	0.000	0.000
187	C	338	ARG	1	0.816	0.894	33.800	0.048	0.048	0.000	0.000	0.000	0.000
188	C	339	SER	0	0.017	0.024	36.961	-0.002	-0.002	0.000	0.000	0.000	0.000
189	C	340	LYS	1	0.840	0.929	38.043	0.023	0.023	0.000	0.000	0.000	0.000
190	C	341	LEU	0	0.005	-0.002	39.620	0.000	0.000	0.000	0.000	0.000	0.000
191	C	342	ILE	0	0.003	0.007	32.408	0.000	0.000	0.000	0.000	0.000	0.000
192	C	343	SER	0	-0.028	-0.032	35.805	0.000	0.000	0.000	0.000	0.000	0.000
193	C	344	LEU	0	0.000	-0.005	37.336	0.001	0.001	0.000	0.000	0.000	0.000
194	C	345	HIS	0	0.039	0.030	34.122	0.002	0.002	0.000	0.000	0.000	0.000
195	C	346	LEU	0	-0.008	0.008	31.436	0.000	0.000	0.000	0.000	0.000	0.000
196	C	347	ILE	0	-0.024	-0.009	35.150	0.001	0.001	0.000	0.000	0.000	0.000
197	C	348	HIS	0	0.025	0.010	38.094	0.000	0.000	0.000	0.000	0.000	0.000
198	C	349	THR	0	0.003	-0.009	32.891	0.000	0.000	0.000	0.000	0.000	0.000
199	C	350	LEU	0	-0.050	-0.028	31.736	0.000	0.000	0.000	0.000	0.000	0.000
200	C	351	LEU	0	-0.029	-0.017	35.419	0.001	0.001	0.000	0.000	0.000	0.000
201	C	352	ASN	0	-0.021	-0.022	37.905	0.002	0.002	0.000	0.000	0.000	0.000
202	C	353	ASN	0	0.013	0.016	33.130	0.002	0.002	0.000	0.000	0.000	0.000
203	C	354	HIS	0	-0.019	-0.008	30.702	0.003	0.003	0.000	0.000	0.000	0.000
204	C	355	ILE	0	0.053	0.044	35.948	0.002	0.002	0.000	0.000	0.000	0.000
205	C	356	THR	0	0.035	0.007	36.982	0.001	0.001	0.000	0.000	0.000	0.000
206	C	357	VAL	0	-0.055	-0.015	34.457	0.002	0.002	0.000	0.000	0.000	0.000
207	C	358	PHE	0	-0.071	-0.036	37.002	0.002	0.002	0.000	0.000	0.000	0.000
208	C	359	THR	0	0.010	-0.009	40.888	0.001	0.001	0.000	0.000	0.000	0.000
209	C	360	SER	0	-0.031	0.009	39.700	0.002	0.002	0.000	0.000	0.000	0.000
210	C	376	PHE	0	0.053	0.021	36.648	0.000	0.000	0.000	0.000	0.000	0.000
211	C	377	LEU	0	0.069	0.035	41.994	0.000	0.000	0.000	0.000	0.000	0.000
212	C	378	GLN	0	0.035	0.001	43.790	-0.001	-0.001	0.000	0.000	0.000	0.000
213	C	379	ALA	0	-0.011	-0.007	42.780	0.000	0.000	0.000	0.000	0.000	0.000
214	C	380	ILE	0	-0.028	-0.004	39.598	0.000	0.000	0.000	0.000	0.000	0.000
215	C	381	LYS	1	0.800	0.897	42.787	0.009	0.009	0.000	0.000	0.000	0.000
216	C	382	TYR	0	-0.023	-0.008	46.362	-0.001	-0.001	0.000	0.000	0.000	0.000
217	C	383	TYR	0	0.061	0.027	41.519	-0.001	-0.001	0.000	0.000	0.000	0.000
218	C	384	LEU	0	0.059	0.034	42.602	-0.001	-0.001	0.000	0.000	0.000	0.000
219	C	385	CYS	0	0.012	0.018	44.638	-0.001	-0.001	0.000	0.000	0.000	0.000
220	C	386	LEU	0	0.012	0.031	46.283	0.000	0.000	0.000	0.000	0.000	0.000
221	C	387	SER	0	-0.053	-0.049	43.829	-0.001	-0.001	0.000	0.000	0.000	0.000
222	C	388	ILE	0	0.049	0.028	45.793	-0.001	-0.001	0.000	0.000	0.000	0.000
223	C	389	THR	0	0.000	-0.029	48.639	0.000	0.000	0.000	0.000	0.000	0.000
224	C	390	ARG	1	0.776	0.886	47.839	0.014	0.014	0.000	0.000	0.000	0.000
225	C	391	ASN	0	-0.059	-0.027	45.208	-0.001	-0.001	0.000	0.000	0.000	0.000
226	C	392	GLY	0	0.056	0.024	48.904	-0.001	-0.001	0.000	0.000	0.000	0.000
227	C	393	ALA	0	-0.020	-0.023	51.494	0.000	0.000	0.000	0.000	0.000	0.000
228	C	394	SER	0	0.004	0.025	49.266	0.000	0.000	0.000	0.000	0.000	0.000
229	C	395	SER	0	0.010	0.006	52.210	0.000	0.000	0.000	0.000	0.000	0.000
230	C	396	VAL	0	0.010	0.010	47.029	-0.001	-0.001	0.000	0.000	0.000	0.000
231	C	397	ASP	-1	-0.733	-0.842	49.007	-0.023	-0.023	0.000	0.000	0.000	0.000
232	C	398	ARG	1	0.961	0.975	40.062	0.036	0.036	0.000	0.000	0.000	0.000
233	C	399	VAL	0	-0.018	-0.005	44.737	-0.001	-0.001	0.000	0.000	0.000	0.000
234	C	400	PHE	0	0.034	0.024	46.217	0.001	0.001	0.000	0.000	0.000	0.000
235	C	401	ASP	-1	-0.795	-0.902	46.569	-0.025	-0.025	0.000	0.000	0.000	0.000
236	C	402	ILE	0	-0.016	-0.008	40.965	0.000	0.000	0.000	0.000	0.000	0.000
237	C	403	CYS	0	-0.057	-0.029	44.636	0.001	0.001	0.000	0.000	0.000	0.000
238	C	404	CYS	0	-0.006	0.001	47.102	0.001	0.001	0.000	0.000	0.000	0.000
239	C	405	GLU	-1	-0.788	-0.864	44.038	-0.024	-0.024	0.000	0.000	0.000	0.000
240	C	406	ILE	0	-0.036	-0.020	41.954	0.001	0.001	0.000	0.000	0.000	0.000
241	C	407	PHE	0	-0.010	-0.011	45.104	0.001	0.001	0.000	0.000	0.000	0.000
242	C	408	TRP	0	0.029	0.017	46.120	0.001	0.001	0.000	0.000	0.000	0.000
243	C	409	LEU	0	-0.005	-0.002	41.851	0.001	0.001	0.000	0.000	0.000	0.000
244	C	410	MET	0	-0.034	-0.030	46.180	0.001	0.001	0.000	0.000	0.000	0.000
245	C	411	LEU	0	-0.008	0.002	48.478	0.001	0.001	0.000	0.000	0.000	0.000
246	C	412	LYS	1	0.791	0.885	47.609	0.018	0.018	0.000	0.000	0.000	0.000
247	C	413	TYR	0	0.025	0.010	44.413	0.000	0.000	0.000	0.000	0.000	0.000
248	C	414	MET	0	-0.046	-0.005	44.844	0.000	0.000	0.000	0.000	0.000	0.000
249	C	415	ARG	1	0.924	0.951	48.972	0.014	0.014	0.000	0.000	0.000	0.000
250	C	416	SER	0	0.019	0.009	52.701	0.000	0.000	0.000	0.000	0.000	0.000
251	C	417	SER	0	0.028	0.009	50.037	0.000	0.000	0.000	0.000	0.000	0.000
252	C	418	PHE	0	0.018	-0.004	46.723	0.000	0.000	0.000	0.000	0.000	0.000
253	C	419	LYS	1	0.900	0.966	52.600	0.008	0.008	0.000	0.000	0.000	0.000
254	C	420	ASN	0	0.007	0.002	55.337	0.000	0.000	0.000	0.000	0.000	0.000
255	C	421	GLU	-1	-0.780	-0.887	52.478	-0.010	-0.010	0.000	0.000	0.000	0.000
256	C	422	ILE	0	-0.009	0.006	51.749	-0.001	-0.001	0.000	0.000	0.000	0.000
257	C	423	GLU	-1	-0.819	-0.907	54.860	-0.010	-0.010	0.000	0.000	0.000	0.000
258	C	424	VAL	0	0.016	0.027	56.452	0.000	0.000	0.000	0.000	0.000	0.000
259	C	425	PHE	0	0.005	-0.016	50.788	0.000	0.000	0.000	0.000	0.000	0.000
260	C	426	LEU	0	-0.005	-0.002	55.817	-0.001	-0.001	0.000	0.000	0.000	0.000
261	C	427	ASN	0	-0.055	-0.043	58.220	0.000	0.000	0.000	0.000	0.000	0.000
262	C	428	GLU	-1	-0.849	-0.935	58.977	-0.010	-0.010	0.000	0.000	0.000	0.000
263	C	429	ILE	0	-0.047	-0.006	53.365	0.000	0.000	0.000	0.000	0.000	0.000
264	C	430	TYR	0	-0.009	-0.010	50.784	0.000	0.000	0.000	0.000	0.000	0.000
265	C	431	LEU	0	0.017	0.000	57.590	0.000	0.000	0.000	0.000	0.000	0.000
266	C	432	ALA	0	0.021	0.019	60.487	0.000	0.000	0.000	0.000	0.000	0.000
267	C	433	LEU	0	-0.047	-0.022	56.248	0.000	0.000	0.000	0.000	0.000	0.000
268	C	434	LEU	0	-0.023	-0.019	59.924	0.000	0.000	0.000	0.000	0.000	0.000
269	C	435	ALA	0	0.013	0.017	62.393	0.000	0.000	0.000	0.000	0.000	0.000
270	C	436	ARG	1	0.915	0.960	58.769	0.016	0.016	0.000	0.000	0.000	0.000
271	C	437	ARG	1	1.010	1.004	63.968	0.012	0.012	0.000	0.000	0.000	0.000
272	C	438	ASN	0	0.015	0.006	63.709	-0.001	-0.001	0.000	0.000	0.000	0.000
273	C	439	ALA	0	0.008	0.023	59.693	0.000	0.000	0.000	0.000	0.000	0.000
274	C	440	PRO	0	0.040	0.026	56.288	0.000	0.000	0.000	0.000	0.000	0.000
275	C	441	LEU	0	0.035	0.001	58.317	0.000	0.000	0.000	0.000	0.000	0.000
276	C	442	SER	0	0.005	-0.019	53.621	0.000	0.000	0.000	0.000	0.000	0.000
277	C	443	GLN	0	-0.023	-0.033	52.960	0.001	0.001	0.000	0.000	0.000	0.000
278	C	444	LYS	1	0.816	0.904	54.735	0.016	0.016	0.000	0.000	0.000	0.000
279	C	445	LEU	0	0.007	0.002	56.340	0.000	0.000	0.000	0.000	0.000	0.000
280	C	446	THR	0	-0.027	-0.012	50.459	0.000	0.000	0.000	0.000	0.000	0.000
281	C	447	PHE	0	0.011	-0.002	53.212	0.000	0.000	0.000	0.000	0.000	0.000
282	C	448	VAL	0	0.004	-0.004	54.856	0.000	0.000	0.000	0.000	0.000	0.000
283	C	449	GLY	0	0.015	0.013	53.789	0.000	0.000	0.000	0.000	0.000	0.000
284	C	450	ILE	0	-0.036	-0.027	49.246	0.000	0.000	0.000	0.000	0.000	0.000
285	C	451	LEU	0	-0.031	-0.016	52.774	0.000	0.000	0.000	0.000	0.000	0.000
286	C	452	LYS	1	0.967	0.982	55.821	0.019	0.019	0.000	0.000	0.000	0.000
287	C	453	ARG	1	0.845	0.902	46.772	0.023	0.023	0.000	0.000	0.000	0.000
288	C	454	LEU	0	-0.056	-0.033	53.155	0.000	0.000	0.000	0.000	0.000	0.000
289	C	455	CYS	0	-0.094	-0.049	55.446	0.001	0.001	0.000	0.000	0.000	0.000
290	C	456	GLU	-1	-0.929	-0.961	50.593	-0.020	-0.020	0.000	0.000	0.000	0.000
291	C	457	ASP	-1	-0.850	-0.883	51.289	-0.017	-0.017	0.000	0.000	0.000	0.000

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