FMO DATABASE

FMODB ID: 3946L

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	OptHSide
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	-4027814.763727
FMO2-HF: Nuclear repulsion	3912384.718435
FMO2-HF: Total energy	-115430.045291
FMO2-MP2: Total energy	-115765.96909

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.
-1.081	2.385	-0.018	-1.683	-1.765	-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 : 0.015 / q_NPA : -0.009

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	0.044	0.006	3.154	-2.934	0.394	-0.017	-1.670	-1.642	-0.003
4	C	10	SER	0	-0.019	-0.003	4.589	-0.147	-0.009	-0.001	-0.013	-0.123	0.000
5	C	11	LEU	0	-0.035	-0.008	7.529	-0.022	-0.022	0.000	0.000	0.000	0.000
6	C	12	ASP	-1	-0.810	-0.914	5.697	1.115	1.115	0.000	0.000	0.000	0.000
7	C	13	ILE	0	-0.122	-0.055	8.474	-0.096	-0.096	0.000	0.000	0.000	0.000
8	C	14	ILE	0	-0.047	-0.004	10.787	-0.036	-0.036	0.000	0.000	0.000	0.000
9	C	22	LYS	1	0.960	0.960	20.948	-0.033	-0.033	0.000	0.000	0.000	0.000
10	C	23	GLN	0	0.057	0.030	21.694	0.000	0.000	0.000	0.000	0.000	0.000
11	C	24	LEU	0	-0.025	-0.010	16.436	0.011	0.011	0.000	0.000	0.000	0.000
12	C	25	ALA	0	0.009	0.013	17.165	0.022	0.022	0.000	0.000	0.000	0.000
13	C	26	GLU	-1	-0.775	-0.895	16.858	0.144	0.144	0.000	0.000	0.000	0.000
14	C	27	LEU	0	-0.057	-0.035	18.428	0.018	0.018	0.000	0.000	0.000	0.000
15	C	28	ALA	0	-0.009	-0.008	13.144	0.027	0.027	0.000	0.000	0.000	0.000
16	C	29	GLU	-1	-0.905	-0.961	13.409	0.308	0.308	0.000	0.000	0.000	0.000
17	C	30	LYS	1	0.901	0.965	14.963	-0.159	-0.159	0.000	0.000	0.000	0.000
18	C	31	ALA	0	-0.040	-0.028	12.819	0.028	0.028	0.000	0.000	0.000	0.000
19	C	32	LEU	0	-0.038	0.001	8.654	0.094	0.094	0.000	0.000	0.000	0.000
20	C	33	ALA	0	-0.103	-0.032	12.030	0.029	0.029	0.000	0.000	0.000	0.000
21	C	43	PRO	0	0.006	-0.015	8.667	-0.004	-0.004	0.000	0.000	0.000	0.000
22	C	44	ASP	-1	-0.846	-0.925	11.713	0.139	0.139	0.000	0.000	0.000	0.000
23	C	45	PRO	0	0.027	0.004	11.897	0.019	0.019	0.000	0.000	0.000	0.000
24	C	46	GLU	-1	-0.921	-0.951	13.101	0.083	0.083	0.000	0.000	0.000	0.000
25	C	47	VAL	0	-0.046	-0.024	13.155	-0.012	-0.012	0.000	0.000	0.000	0.000
26	C	48	VAL	0	-0.022	-0.013	9.116	0.026	0.026	0.000	0.000	0.000	0.000
27	C	49	PHE	0	-0.060	-0.036	12.383	-0.042	-0.042	0.000	0.000	0.000	0.000
28	C	50	ALA	0	0.051	0.022	14.326	-0.026	-0.026	0.000	0.000	0.000	0.000
29	C	51	PRO	0	-0.010	-0.005	13.947	-0.028	-0.028	0.000	0.000	0.000	0.000
30	C	52	LEU	0	0.026	-0.001	10.084	-0.041	-0.041	0.000	0.000	0.000	0.000
31	C	53	GLN	0	0.013	0.023	14.718	-0.025	-0.025	0.000	0.000	0.000	0.000
32	C	54	LEU	0	-0.027	-0.004	17.887	-0.020	-0.020	0.000	0.000	0.000	0.000
33	C	55	ALA	0	0.018	0.012	16.205	-0.008	-0.008	0.000	0.000	0.000	0.000
34	C	56	THR	0	-0.019	-0.021	17.533	-0.015	-0.015	0.000	0.000	0.000	0.000
35	C	57	LYS	1	0.999	1.013	19.522	-0.014	-0.014	0.000	0.000	0.000	0.000
36	C	58	SER	0	-0.090	-0.062	19.948	-0.006	-0.006	0.000	0.000	0.000	0.000
37	C	59	GLY	0	0.022	0.020	22.135	-0.001	-0.001	0.000	0.000	0.000	0.000
38	C	60	THR	0	-0.054	-0.039	20.904	-0.002	-0.002	0.000	0.000	0.000	0.000
39	C	61	ILE	0	-0.008	0.018	18.776	-0.011	-0.011	0.000	0.000	0.000	0.000
40	C	62	PRO	0	0.050	-0.002	14.835	0.015	0.015	0.000	0.000	0.000	0.000
41	C	63	LEU	0	0.026	0.045	15.128	-0.028	-0.028	0.000	0.000	0.000	0.000
42	C	64	THR	0	0.032	0.030	15.442	-0.008	-0.008	0.000	0.000	0.000	0.000
43	C	65	THR	0	0.028	0.006	15.569	0.005	0.005	0.000	0.000	0.000	0.000
44	C	66	THR	0	-0.030	-0.034	10.284	-0.030	-0.030	0.000	0.000	0.000	0.000
45	C	67	ALA	0	0.021	0.010	11.456	-0.050	-0.050	0.000	0.000	0.000	0.000
46	C	68	LEU	0	0.001	-0.006	12.565	-0.005	-0.005	0.000	0.000	0.000	0.000
47	C	69	ASP	-1	-0.876	-0.934	10.341	-0.482	-0.482	0.000	0.000	0.000	0.000
48	C	70	CYS	0	-0.055	-0.001	7.069	-0.003	-0.003	0.000	0.000	0.000	0.000
49	C	71	ILE	0	0.048	-0.002	8.563	-0.023	-0.023	0.000	0.000	0.000	0.000
50	C	72	GLY	0	-0.021	-0.012	11.101	0.017	0.017	0.000	0.000	0.000	0.000
51	C	73	LYS	1	0.826	0.901	6.188	0.837	0.837	0.000	0.000	0.000	0.000
52	C	74	LEU	0	-0.047	0.000	6.121	0.028	0.028	0.000	0.000	0.000	0.000
53	C	75	ILE	0	-0.042	-0.005	8.424	0.051	0.051	0.000	0.000	0.000	0.000
54	C	97	LEU	0	0.023	-0.010	20.724	-0.001	-0.001	0.000	0.000	0.000	0.000
55	C	98	ILE	0	0.115	0.052	15.068	-0.001	-0.001	0.000	0.000	0.000	0.000
56	C	99	GLU	-1	-0.885	-0.945	18.518	-0.026	-0.026	0.000	0.000	0.000	0.000
57	C	100	ARG	1	0.936	0.950	21.006	-0.034	-0.034	0.000	0.000	0.000	0.000
58	C	101	ALA	0	0.032	0.024	16.045	0.000	0.000	0.000	0.000	0.000	0.000
59	C	102	ILE	0	0.030	0.009	18.155	-0.012	-0.012	0.000	0.000	0.000	0.000
60	C	103	ASP	-1	-0.869	-0.925	20.047	-0.014	-0.014	0.000	0.000	0.000	0.000
61	C	104	THR	0	0.005	0.015	18.378	0.006	0.006	0.000	0.000	0.000	0.000
62	C	105	ILE	0	-0.006	0.011	16.435	-0.007	-0.007	0.000	0.000	0.000	0.000
63	C	106	CYS	0	-0.125	-0.075	19.843	-0.004	-0.004	0.000	0.000	0.000	0.000
64	C	107	ASP	-1	-0.827	-0.921	23.390	-0.019	-0.019	0.000	0.000	0.000	0.000
65	C	108	CYS	0	-0.033	0.010	20.589	0.000	0.000	0.000	0.000	0.000	0.000
66	C	109	PHE	0	-0.070	-0.036	23.183	-0.002	-0.002	0.000	0.000	0.000	0.000
67	C	110	GLN	0	0.021	0.009	25.543	0.007	0.007	0.000	0.000	0.000	0.000
68	C	111	GLY	0	0.011	0.011	29.019	0.004	0.004	0.000	0.000	0.000	0.000
69	C	112	GLU	-1	-0.877	-0.933	30.022	-0.038	-0.038	0.000	0.000	0.000	0.000
70	C	113	THR	0	0.017	0.010	30.673	-0.002	-0.002	0.000	0.000	0.000	0.000
71	C	114	THR	0	-0.076	-0.038	25.384	-0.001	-0.001	0.000	0.000	0.000	0.000
72	C	115	LEU	0	0.077	0.040	23.915	-0.002	-0.002	0.000	0.000	0.000	0.000
73	C	116	VAL	0	0.032	0.016	24.955	-0.002	-0.002	0.000	0.000	0.000	0.000
74	C	117	GLU	-1	-0.873	-0.949	20.214	-0.105	-0.105	0.000	0.000	0.000	0.000
75	C	118	ILE	0	0.049	0.030	19.928	-0.013	-0.013	0.000	0.000	0.000	0.000
76	C	119	GLN	0	0.023	0.004	20.302	-0.002	-0.002	0.000	0.000	0.000	0.000
77	C	120	LEU	0	-0.020	-0.002	19.865	-0.003	-0.003	0.000	0.000	0.000	0.000
78	C	121	GLN	0	0.013	-0.020	15.667	0.004	0.004	0.000	0.000	0.000	0.000
79	C	122	ILE	0	0.007	0.040	16.937	-0.009	-0.009	0.000	0.000	0.000	0.000
80	C	123	VAL	0	0.003	-0.003	19.188	0.003	0.003	0.000	0.000	0.000	0.000
81	C	124	LYS	1	0.927	0.957	15.824	0.193	0.193	0.000	0.000	0.000	0.000
82	C	125	SER	0	0.034	0.008	14.602	-0.019	-0.019	0.000	0.000	0.000	0.000
83	C	126	LEU	0	-0.019	-0.010	15.551	0.009	0.009	0.000	0.000	0.000	0.000
84	C	127	LEU	0	-0.034	-0.016	18.141	0.010	0.010	0.000	0.000	0.000	0.000
85	C	128	ALA	0	-0.003	-0.010	12.954	0.008	0.008	0.000	0.000	0.000	0.000
86	C	129	ALA	0	0.027	0.026	14.552	0.003	0.003	0.000	0.000	0.000	0.000
87	C	130	VAL	0	-0.074	-0.049	16.145	0.012	0.012	0.000	0.000	0.000	0.000
88	C	131	LEU	0	0.007	-0.017	16.071	0.010	0.010	0.000	0.000	0.000	0.000
89	C	132	ASN	0	-0.051	-0.015	11.777	0.014	0.014	0.000	0.000	0.000	0.000
90	C	133	ASP	-1	-0.804	-0.900	14.836	-0.035	-0.035	0.000	0.000	0.000	0.000
91	C	134	LYS	1	0.920	0.950	16.841	-0.009	-0.009	0.000	0.000	0.000	0.000
92	C	135	ILE	0	-0.071	-0.038	19.515	0.003	0.003	0.000	0.000	0.000	0.000
93	C	136	ILE	0	-0.042	0.002	17.521	0.005	0.005	0.000	0.000	0.000	0.000
94	C	137	VAL	0	0.040	0.020	19.709	-0.002	-0.002	0.000	0.000	0.000	0.000
95	C	138	HIS	1	0.840	0.901	22.394	0.019	0.019	0.000	0.000	0.000	0.000
96	C	139	GLY	0	0.029	0.012	26.165	0.001	0.001	0.000	0.000	0.000	0.000
97	C	140	ALA	0	-0.025	-0.028	28.230	-0.003	-0.003	0.000	0.000	0.000	0.000
98	C	141	GLY	0	0.111	0.079	24.386	-0.001	-0.001	0.000	0.000	0.000	0.000
99	C	142	LEU	0	0.012	0.001	23.370	-0.006	-0.006	0.000	0.000	0.000	0.000
100	C	143	LEU	0	-0.055	-0.033	25.493	-0.003	-0.003	0.000	0.000	0.000	0.000
101	C	144	LYS	1	0.826	0.914	25.171	0.016	0.016	0.000	0.000	0.000	0.000
102	C	145	ALA	0	0.074	0.040	22.514	-0.003	-0.003	0.000	0.000	0.000	0.000
103	C	146	VAL	0	-0.013	-0.015	24.198	-0.005	-0.005	0.000	0.000	0.000	0.000
104	C	147	ARG	1	0.921	0.959	26.908	0.025	0.025	0.000	0.000	0.000	0.000
105	C	148	GLN	0	0.029	0.022	24.779	0.002	0.002	0.000	0.000	0.000	0.000
106	C	149	VAL	0	0.031	0.014	23.261	-0.002	-0.002	0.000	0.000	0.000	0.000
107	C	150	TYR	0	-0.040	-0.033	25.939	0.000	0.000	0.000	0.000	0.000	0.000
108	C	151	ASN	0	-0.027	-0.030	29.282	0.002	0.002	0.000	0.000	0.000	0.000
109	C	152	ILE	0	0.014	0.023	24.165	0.001	0.001	0.000	0.000	0.000	0.000
110	C	153	PHE	0	-0.039	-0.022	28.332	0.000	0.000	0.000	0.000	0.000	0.000
111	C	154	LEU	0	-0.081	-0.041	30.151	0.001	0.001	0.000	0.000	0.000	0.000
112	C	155	LEU	0	0.012	0.012	31.795	0.002	0.002	0.000	0.000	0.000	0.000
113	C	156	SER	0	0.060	0.052	28.830	0.001	0.001	0.000	0.000	0.000	0.000
114	C	157	ARG	1	0.872	0.931	31.288	0.042	0.042	0.000	0.000	0.000	0.000
115	C	158	SER	0	0.018	0.002	29.071	-0.001	-0.001	0.000	0.000	0.000	0.000
116	C	159	THR	0	0.029	0.001	30.388	-0.002	-0.002	0.000	0.000	0.000	0.000
117	C	160	ALA	0	0.052	0.027	27.300	0.000	0.000	0.000	0.000	0.000	0.000
118	C	161	ASN	0	0.009	-0.005	24.642	-0.004	-0.004	0.000	0.000	0.000	0.000
119	C	162	GLN	0	-0.014	0.001	27.193	0.000	0.000	0.000	0.000	0.000	0.000
120	C	163	GLN	0	0.013	0.002	29.184	0.000	0.000	0.000	0.000	0.000	0.000
121	C	164	VAL	0	0.019	0.009	22.630	0.000	0.000	0.000	0.000	0.000	0.000
122	C	165	ALA	0	0.032	0.027	25.169	-0.002	-0.002	0.000	0.000	0.000	0.000
123	C	166	GLN	0	0.023	0.014	26.261	0.002	0.002	0.000	0.000	0.000	0.000
124	C	167	GLY	0	0.002	0.008	26.964	0.003	0.003	0.000	0.000	0.000	0.000
125	C	168	THR	0	-0.002	-0.010	21.613	-0.002	-0.002	0.000	0.000	0.000	0.000
126	C	169	LEU	0	0.014	0.002	24.328	0.002	0.002	0.000	0.000	0.000	0.000
127	C	170	THR	0	-0.041	-0.043	26.807	0.006	0.006	0.000	0.000	0.000	0.000
128	C	171	GLN	0	0.033	0.025	20.662	0.002	0.002	0.000	0.000	0.000	0.000
129	C	172	MET	0	-0.031	0.015	22.623	0.001	0.001	0.000	0.000	0.000	0.000
130	C	173	VAL	0	-0.011	-0.014	24.951	0.005	0.005	0.000	0.000	0.000	0.000
131	C	174	GLY	0	0.005	0.008	28.334	0.004	0.004	0.000	0.000	0.000	0.000
132	C	175	THR	0	0.070	0.019	22.692	0.002	0.002	0.000	0.000	0.000	0.000
133	C	176	VAL	0	-0.053	-0.022	26.062	0.004	0.004	0.000	0.000	0.000	0.000
134	C	177	PHE	0	-0.009	-0.028	27.678	0.004	0.004	0.000	0.000	0.000	0.000
135	C	178	GLU	-1	-0.907	-0.940	27.181	-0.052	-0.052	0.000	0.000	0.000	0.000
136	C	179	ARG	1	0.874	0.945	22.459	0.048	0.048	0.000	0.000	0.000	0.000
137	C	180	VAL	0	-0.043	-0.029	27.754	0.003	0.003	0.000	0.000	0.000	0.000
138	C	181	LYS	1	0.877	0.935	31.150	0.036	0.036	0.000	0.000	0.000	0.000
139	C	182	THR	0	-0.025	-0.022	27.892	0.001	0.001	0.000	0.000	0.000	0.000
140	C	183	ARG	1	0.854	0.959	30.393	0.015	0.015	0.000	0.000	0.000	0.000
141	C	184	LEU	0	-0.001	0.000	31.517	0.003	0.003	0.000	0.000	0.000	0.000
142	C	244	LYS	1	0.948	0.960	65.437	0.009	0.009	0.000	0.000	0.000	0.000
143	C	245	LEU	0	-0.033	-0.006	57.649	0.000	0.000	0.000	0.000	0.000	0.000
144	C	246	THR	0	-0.030	-0.023	61.046	0.000	0.000	0.000	0.000	0.000	0.000
145	C	247	LEU	0	0.043	0.003	54.589	0.000	0.000	0.000	0.000	0.000	0.000
146	C	248	LYS	1	0.951	0.965	56.068	0.010	0.010	0.000	0.000	0.000	0.000
147	C	249	ASP	-1	-0.783	-0.874	56.447	-0.009	-0.009	0.000	0.000	0.000	0.000
148	C	250	LEU	0	-0.053	-0.028	52.788	0.000	0.000	0.000	0.000	0.000	0.000
149	C	251	GLU	-1	-0.832	-0.884	51.922	-0.013	-0.013	0.000	0.000	0.000	0.000
150	C	252	HIS	0	-0.059	-0.010	51.704	0.000	0.000	0.000	0.000	0.000	0.000
151	C	253	ARG	1	0.960	1.001	49.705	0.011	0.011	0.000	0.000	0.000	0.000
152	C	303	GLU	-1	-0.841	-0.929	31.365	-0.009	-0.009	0.000	0.000	0.000	0.000
153	C	304	ALA	0	0.026	0.014	31.186	-0.002	-0.002	0.000	0.000	0.000	0.000
154	C	305	TYR	0	0.024	-0.002	25.807	-0.001	-0.001	0.000	0.000	0.000	0.000
155	C	306	ILE	0	0.032	0.024	30.844	-0.002	-0.002	0.000	0.000	0.000	0.000
156	C	307	ARG	1	0.947	0.984	33.324	0.010	0.010	0.000	0.000	0.000	0.000
157	C	308	ASP	-1	-0.737	-0.863	28.756	-0.020	-0.020	0.000	0.000	0.000	0.000
158	C	309	ALA	0	0.014	0.014	31.464	-0.002	-0.002	0.000	0.000	0.000	0.000
159	C	310	TYR	0	-0.038	-0.026	33.078	0.000	0.000	0.000	0.000	0.000	0.000
160	C	311	LEU	0	-0.034	-0.030	33.268	0.000	0.000	0.000	0.000	0.000	0.000
161	C	312	VAL	0	0.030	0.021	29.994	0.000	0.000	0.000	0.000	0.000	0.000
162	C	313	PHE	0	0.042	0.015	33.195	0.000	0.000	0.000	0.000	0.000	0.000
163	C	314	ARG	1	0.974	0.997	36.357	0.015	0.015	0.000	0.000	0.000	0.000
164	C	315	SER	0	-0.044	-0.005	34.430	0.001	0.001	0.000	0.000	0.000	0.000
165	C	316	PHE	0	0.033	0.004	31.285	0.000	0.000	0.000	0.000	0.000	0.000
166	C	317	CYS	0	0.019	0.022	37.060	0.001	0.001	0.000	0.000	0.000	0.000
167	C	318	ASN	0	-0.020	-0.017	40.265	0.001	0.001	0.000	0.000	0.000	0.000
168	C	319	LEU	0	-0.088	-0.007	35.743	0.001	0.001	0.000	0.000	0.000	0.000
169	C	320	SER	0	-0.008	-0.017	39.868	0.000	0.000	0.000	0.000	0.000	0.000
170	C	321	THR	0	-0.034	-0.013	41.922	0.000	0.000	0.000	0.000	0.000	0.000
171	C	322	LYS	1	0.872	0.929	41.727	0.019	0.019	0.000	0.000	0.000	0.000
172	C	323	ILE	0	0.071	0.018	45.627	-0.001	-0.001	0.000	0.000	0.000	0.000
173	C	324	LEU	0	0.062	0.026	45.143	-0.001	-0.001	0.000	0.000	0.000	0.000
174	C	325	PRO	0	-0.062	-0.014	43.965	-0.001	-0.001	0.000	0.000	0.000	0.000
175	C	326	PRO	0	0.001	0.006	46.536	0.000	0.000	0.000	0.000	0.000	0.000
176	C	327	ASP	-1	-0.817	-0.925	50.034	-0.015	-0.015	0.000	0.000	0.000	0.000
177	C	328	GLN	0	-0.044	-0.003	46.583	0.001	0.001	0.000	0.000	0.000	0.000
178	C	329	LEU	0	-0.068	-0.055	49.282	-0.001	-0.001	0.000	0.000	0.000	0.000
179	C	330	TYR	0	-0.016	0.011	49.012	-0.001	-0.001	0.000	0.000	0.000	0.000
180	C	331	ASP	-1	-0.790	-0.872	45.597	-0.028	-0.028	0.000	0.000	0.000	0.000
181	C	332	LEU	0	-0.002	-0.012	43.629	-0.001	-0.001	0.000	0.000	0.000	0.000
182	C	333	ARG	1	0.854	0.897	41.159	0.027	0.027	0.000	0.000	0.000	0.000
183	C	334	GLY	0	0.024	0.022	40.735	-0.001	-0.001	0.000	0.000	0.000	0.000
184	C	335	GLN	0	0.016	-0.011	37.585	-0.002	-0.002	0.000	0.000	0.000	0.000
185	C	336	PRO	0	0.041	0.023	39.815	-0.001	-0.001	0.000	0.000	0.000	0.000
186	C	337	MET	0	0.064	0.031	41.822	0.000	0.000	0.000	0.000	0.000	0.000
187	C	338	ARG	1	0.827	0.914	34.070	0.041	0.041	0.000	0.000	0.000	0.000
188	C	339	SER	0	0.014	0.023	37.241	-0.002	-0.002	0.000	0.000	0.000	0.000
189	C	340	LYS	1	0.804	0.898	38.321	0.021	0.021	0.000	0.000	0.000	0.000
190	C	341	LEU	0	-0.011	-0.014	39.875	0.000	0.000	0.000	0.000	0.000	0.000
191	C	342	ILE	0	-0.003	0.011	32.697	0.000	0.000	0.000	0.000	0.000	0.000
192	C	343	SER	0	-0.031	-0.033	36.033	-0.001	-0.001	0.000	0.000	0.000	0.000
193	C	344	LEU	0	0.003	-0.004	37.494	0.000	0.000	0.000	0.000	0.000	0.000
194	C	345	HIS	0	0.044	0.029	34.742	0.002	0.002	0.000	0.000	0.000	0.000
195	C	346	LEU	0	-0.002	0.009	31.626	-0.001	-0.001	0.000	0.000	0.000	0.000
196	C	347	ILE	0	-0.042	-0.015	35.351	0.000	0.000	0.000	0.000	0.000	0.000
197	C	348	HIS	0	0.028	0.007	38.151	0.000	0.000	0.000	0.000	0.000	0.000
198	C	349	THR	0	0.005	-0.003	33.073	0.000	0.000	0.000	0.000	0.000	0.000
199	C	350	LEU	0	-0.045	-0.027	31.864	0.000	0.000	0.000	0.000	0.000	0.000
200	C	351	LEU	0	-0.045	-0.026	35.464	0.001	0.001	0.000	0.000	0.000	0.000
201	C	352	ASN	0	-0.031	-0.019	37.880	0.002	0.002	0.000	0.000	0.000	0.000
202	C	353	ASN	0	0.000	0.011	33.072	0.002	0.002	0.000	0.000	0.000	0.000
203	C	354	HIS	0	-0.021	-0.011	30.916	0.002	0.002	0.000	0.000	0.000	0.000
204	C	355	ILE	0	0.083	0.046	36.214	0.002	0.002	0.000	0.000	0.000	0.000
205	C	356	THR	0	0.042	0.009	37.324	0.001	0.001	0.000	0.000	0.000	0.000
206	C	357	VAL	0	-0.053	-0.014	34.624	0.001	0.001	0.000	0.000	0.000	0.000
207	C	358	PHE	0	-0.074	-0.040	37.286	0.001	0.001	0.000	0.000	0.000	0.000
208	C	359	THR	0	0.021	0.003	41.020	0.001	0.001	0.000	0.000	0.000	0.000
209	C	360	SER	0	-0.029	0.007	40.074	0.002	0.002	0.000	0.000	0.000	0.000
210	C	376	PHE	0	0.036	0.010	37.091	0.000	0.000	0.000	0.000	0.000	0.000
211	C	377	LEU	0	0.077	0.069	42.428	0.000	0.000	0.000	0.000	0.000	0.000
212	C	378	GLN	0	0.035	-0.014	43.910	-0.001	-0.001	0.000	0.000	0.000	0.000
213	C	379	ALA	0	-0.008	-0.025	42.361	0.000	0.000	0.000	0.000	0.000	0.000
214	C	380	ILE	0	-0.047	-0.023	39.935	0.000	0.000	0.000	0.000	0.000	0.000
215	C	381	LYS	1	0.805	0.912	43.052	0.013	0.013	0.000	0.000	0.000	0.000
216	C	382	TYR	0	-0.064	-0.036	46.144	-0.001	-0.001	0.000	0.000	0.000	0.000
217	C	383	TYR	0	0.059	0.016	41.511	0.000	0.000	0.000	0.000	0.000	0.000
218	C	384	LEU	0	0.045	0.017	42.825	-0.001	-0.001	0.000	0.000	0.000	0.000
219	C	385	CYS	0	-0.026	-0.014	44.844	-0.001	-0.001	0.000	0.000	0.000	0.000
220	C	386	LEU	0	0.015	0.039	46.035	0.000	0.000	0.000	0.000	0.000	0.000
221	C	387	SER	0	-0.051	-0.036	44.083	0.000	0.000	0.000	0.000	0.000	0.000
222	C	388	ILE	0	0.046	0.020	46.129	-0.001	-0.001	0.000	0.000	0.000	0.000
223	C	389	THR	0	0.012	-0.002	48.859	0.000	0.000	0.000	0.000	0.000	0.000
224	C	390	ARG	1	0.763	0.856	48.274	0.014	0.014	0.000	0.000	0.000	0.000
225	C	391	ASN	0	-0.031	-0.002	45.274	0.000	0.000	0.000	0.000	0.000	0.000
226	C	392	GLY	0	0.051	0.026	49.032	-0.001	-0.001	0.000	0.000	0.000	0.000
227	C	393	ALA	0	-0.009	-0.016	51.310	0.001	0.001	0.000	0.000	0.000	0.000
228	C	394	SER	0	0.020	0.035	49.332	0.001	0.001	0.000	0.000	0.000	0.000
229	C	395	SER	0	0.003	-0.002	52.218	0.000	0.000	0.000	0.000	0.000	0.000
230	C	396	VAL	0	-0.012	-0.007	47.262	0.000	0.000	0.000	0.000	0.000	0.000
231	C	397	ASP	-1	-0.743	-0.861	49.403	-0.022	-0.022	0.000	0.000	0.000	0.000
232	C	398	ARG	1	0.977	0.994	40.244	0.034	0.034	0.000	0.000	0.000	0.000
233	C	399	VAL	0	0.020	-0.001	44.993	0.000	0.000	0.000	0.000	0.000	0.000
234	C	400	PHE	0	0.037	0.024	46.354	0.000	0.000	0.000	0.000	0.000	0.000
235	C	401	ASP	-1	-0.810	-0.906	46.569	-0.024	-0.024	0.000	0.000	0.000	0.000
236	C	402	ILE	0	-0.039	-0.024	41.040	0.000	0.000	0.000	0.000	0.000	0.000
237	C	403	CYS	0	-0.057	-0.033	44.656	0.000	0.000	0.000	0.000	0.000	0.000
238	C	404	CYS	0	-0.024	0.000	46.985	0.001	0.001	0.000	0.000	0.000	0.000
239	C	405	GLU	-1	-0.783	-0.859	44.195	-0.025	-0.025	0.000	0.000	0.000	0.000
240	C	406	ILE	0	-0.033	-0.020	42.132	0.000	0.000	0.000	0.000	0.000	0.000
241	C	407	PHE	0	-0.003	-0.012	45.235	0.001	0.001	0.000	0.000	0.000	0.000
242	C	408	TRP	0	0.048	0.029	46.519	0.001	0.001	0.000	0.000	0.000	0.000
243	C	409	LEU	0	-0.013	-0.004	42.095	0.001	0.001	0.000	0.000	0.000	0.000
244	C	410	MET	0	-0.047	-0.033	46.368	0.001	0.001	0.000	0.000	0.000	0.000
245	C	411	LEU	0	-0.014	0.002	48.445	0.001	0.001	0.000	0.000	0.000	0.000
246	C	412	LYS	1	0.801	0.892	47.403	0.021	0.021	0.000	0.000	0.000	0.000
247	C	413	TYR	0	0.021	0.006	44.264	0.000	0.000	0.000	0.000	0.000	0.000
248	C	414	MET	0	-0.037	0.003	45.373	0.000	0.000	0.000	0.000	0.000	0.000
249	C	415	ARG	1	0.937	0.959	49.318	0.016	0.016	0.000	0.000	0.000	0.000
250	C	416	SER	0	0.007	-0.005	52.711	0.000	0.000	0.000	0.000	0.000	0.000
251	C	417	SER	0	0.024	0.007	50.065	0.000	0.000	0.000	0.000	0.000	0.000
252	C	418	PHE	0	0.023	0.004	46.710	0.000	0.000	0.000	0.000	0.000	0.000
253	C	419	LYS	1	0.987	1.023	52.717	0.011	0.011	0.000	0.000	0.000	0.000
254	C	420	ASN	0	0.025	0.007	55.932	0.000	0.000	0.000	0.000	0.000	0.000
255	C	421	GLU	-1	-0.803	-0.902	52.364	-0.012	-0.012	0.000	0.000	0.000	0.000
256	C	422	ILE	0	-0.017	-0.010	52.027	0.000	0.000	0.000	0.000	0.000	0.000
257	C	423	GLU	-1	-0.897	-0.952	54.978	-0.011	-0.011	0.000	0.000	0.000	0.000
258	C	424	VAL	0	0.013	0.023	56.699	0.000	0.000	0.000	0.000	0.000	0.000
259	C	425	PHE	0	0.003	-0.017	51.038	0.000	0.000	0.000	0.000	0.000	0.000
260	C	426	LEU	0	0.004	-0.001	55.829	0.000	0.000	0.000	0.000	0.000	0.000
261	C	427	ASN	0	-0.050	-0.038	58.168	0.000	0.000	0.000	0.000	0.000	0.000
262	C	428	GLU	-1	-0.870	-0.942	59.145	-0.011	-0.011	0.000	0.000	0.000	0.000
263	C	429	ILE	0	-0.048	-0.008	53.699	0.000	0.000	0.000	0.000	0.000	0.000
264	C	430	TYR	0	0.000	-0.007	51.233	0.000	0.000	0.000	0.000	0.000	0.000
265	C	431	LEU	0	0.018	0.006	58.048	0.000	0.000	0.000	0.000	0.000	0.000
266	C	432	ALA	0	0.021	0.018	60.908	0.000	0.000	0.000	0.000	0.000	0.000
267	C	433	LEU	0	-0.042	-0.018	56.479	0.000	0.000	0.000	0.000	0.000	0.000
268	C	434	LEU	0	-0.066	-0.047	59.831	0.000	0.000	0.000	0.000	0.000	0.000
269	C	435	ALA	0	0.018	0.028	62.564	0.000	0.000	0.000	0.000	0.000	0.000
270	C	436	ARG	1	0.900	0.958	59.432	0.015	0.015	0.000	0.000	0.000	0.000
271	C	437	ARG	1	1.033	0.999	64.429	0.011	0.011	0.000	0.000	0.000	0.000
272	C	438	ASN	0	-0.004	0.000	64.154	-0.001	-0.001	0.000	0.000	0.000	0.000
273	C	439	ALA	0	-0.005	0.024	60.314	0.000	0.000	0.000	0.000	0.000	0.000
274	C	440	PRO	0	0.072	0.035	56.828	0.000	0.000	0.000	0.000	0.000	0.000
275	C	441	LEU	0	0.020	-0.006	58.831	0.000	0.000	0.000	0.000	0.000	0.000
276	C	442	SER	0	-0.003	-0.021	54.237	0.000	0.000	0.000	0.000	0.000	0.000
277	C	443	GLN	0	-0.028	-0.031	53.277	0.000	0.000	0.000	0.000	0.000	0.000
278	C	444	LYS	1	0.834	0.914	55.234	0.015	0.015	0.000	0.000	0.000	0.000
279	C	445	LEU	0	0.029	0.003	56.967	0.000	0.000	0.000	0.000	0.000	0.000
280	C	446	THR	0	-0.007	0.018	50.941	0.000	0.000	0.000	0.000	0.000	0.000
281	C	447	PHE	0	0.007	-0.007	53.542	0.000	0.000	0.000	0.000	0.000	0.000
282	C	448	VAL	0	-0.007	-0.008	55.179	0.000	0.000	0.000	0.000	0.000	0.000
283	C	449	GLY	0	0.019	0.015	54.407	0.000	0.000	0.000	0.000	0.000	0.000
284	C	450	ILE	0	-0.015	-0.015	49.642	0.000	0.000	0.000	0.000	0.000	0.000
285	C	451	LEU	0	-0.040	-0.022	53.087	0.000	0.000	0.000	0.000	0.000	0.000
286	C	452	LYS	1	0.956	0.983	55.871	0.019	0.019	0.000	0.000	0.000	0.000
287	C	453	ARG	1	0.847	0.890	47.004	0.024	0.024	0.000	0.000	0.000	0.000
288	C	454	LEU	0	-0.079	-0.042	53.534	0.000	0.000	0.000	0.000	0.000	0.000
289	C	455	CYS	0	-0.087	-0.043	55.774	0.001	0.001	0.000	0.000	0.000	0.000
290	C	456	GLU	-1	-0.941	-0.964	50.430	-0.022	-0.022	0.000	0.000	0.000	0.000
291	C	457	ASP	-1	-0.844	-0.883	51.279	-0.020	-0.020	0.000	0.000	0.000	0.000

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