FMO DATABASE

FMODB ID: 8N5RY

Calculation Name: 5HAS-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HAS

Chain ID: D

ChEMBL ID:

UniProt ID: A0A140

Base Structure: X-ray

Registration Date: 2023-09-26

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	353
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5501781.216209
FMO2-HF: Nuclear repulsion	5361335.654078
FMO2-HF: Total energy	-140445.562131
FMO2-MP2: Total energy	-140851.499193

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(D:7:VAL)

Summations of interaction energy for fragment #1(D: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.
-3.868	1.109	0.335	-1.734	-3.578	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.020

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	D	9	SER	0	0.058	0.024	3.014	-2.910	-0.371	0.094	-1.056	-1.578	0.002
4	D	10	SER	0	-0.069	-0.039	2.852	-1.503	-0.239	0.080	-0.439	-0.904	-0.002
5	D	11	LEU	0	-0.052	-0.024	4.453	0.370	0.659	-0.001	-0.036	-0.252	0.000
6	D	12	ASP	-1	-0.866	-0.920	6.688	0.380	0.380	0.000	0.000	0.000	0.000
7	D	13	ILE	0	-0.099	-0.037	6.836	0.161	0.161	0.000	0.000	0.000	0.000
8	D	25	ALA	0	0.037	0.016	15.873	-0.002	-0.002	0.000	0.000	0.000	0.000
9	D	26	GLU	-1	-0.875	-0.938	15.789	-0.232	-0.232	0.000	0.000	0.000	0.000
10	D	27	LEU	0	-0.054	-0.056	13.782	-0.003	-0.003	0.000	0.000	0.000	0.000
11	D	28	ALA	0	0.004	-0.003	10.955	-0.038	-0.038	0.000	0.000	0.000	0.000
12	D	29	GLU	-1	-0.826	-0.920	10.604	-0.275	-0.275	0.000	0.000	0.000	0.000
13	D	30	LYS	1	0.901	0.966	12.670	0.229	0.229	0.000	0.000	0.000	0.000
14	D	31	ALA	0	-0.024	-0.013	8.235	0.029	0.029	0.000	0.000	0.000	0.000
15	D	32	LEU	0	0.043	0.018	7.107	-0.043	-0.043	0.000	0.000	0.000	0.000
16	D	33	ALA	0	-0.014	0.003	9.486	0.092	0.092	0.000	0.000	0.000	0.000
17	D	34	ALA	0	-0.089	-0.051	10.902	0.049	0.049	0.000	0.000	0.000	0.000
18	D	35	ILE	0	-0.045	-0.026	5.399	-0.020	-0.020	0.000	0.000	0.000	0.000
19	D	36	LYS	1	0.825	0.909	9.491	0.133	0.133	0.000	0.000	0.000	0.000
20	D	37	GLU	-1	-0.868	-0.916	11.566	0.256	0.256	0.000	0.000	0.000	0.000
21	D	38	ASN	0	-0.085	-0.061	13.312	-0.028	-0.028	0.000	0.000	0.000	0.000
22	D	39	ASP	-1	-0.830	-0.897	13.193	0.089	0.089	0.000	0.000	0.000	0.000
23	D	40	GLN	0	-0.019	-0.002	11.661	-0.018	-0.018	0.000	0.000	0.000	0.000
24	D	41	GLN	0	-0.027	-0.017	11.000	-0.021	-0.021	0.000	0.000	0.000	0.000
25	D	42	LEU	0	-0.051	-0.026	7.963	0.014	0.014	0.000	0.000	0.000	0.000
26	D	43	PRO	0	0.029	0.024	6.345	0.006	0.006	0.000	0.000	0.000	0.000
27	D	44	ASP	-1	-0.841	-0.920	9.381	-0.212	-0.212	0.000	0.000	0.000	0.000
28	D	45	PRO	0	0.026	-0.003	9.444	-0.052	-0.052	0.000	0.000	0.000	0.000
29	D	46	GLU	-1	-0.776	-0.851	10.298	-0.278	-0.278	0.000	0.000	0.000	0.000
30	D	47	VAL	0	-0.043	-0.023	9.862	-0.013	-0.013	0.000	0.000	0.000	0.000
31	D	48	VAL	0	0.037	0.023	5.062	-0.052	-0.052	0.000	0.000	0.000	0.000
32	D	49	PHE	0	-0.065	-0.032	8.181	-0.069	-0.069	0.000	0.000	0.000	0.000
33	D	50	ALA	0	0.019	0.013	10.181	0.015	0.015	0.000	0.000	0.000	0.000
34	D	51	PRO	0	-0.003	0.007	9.412	0.034	0.034	0.000	0.000	0.000	0.000
35	D	52	LEU	0	0.017	0.006	5.627	0.035	0.035	0.000	0.000	0.000	0.000
36	D	53	GLN	0	0.015	-0.005	10.240	0.053	0.053	0.000	0.000	0.000	0.000
37	D	54	LEU	0	-0.036	-0.022	13.427	0.034	0.034	0.000	0.000	0.000	0.000
38	D	55	ALA	0	0.061	0.033	12.065	0.034	0.034	0.000	0.000	0.000	0.000
39	D	56	THR	0	-0.041	-0.018	13.069	0.029	0.029	0.000	0.000	0.000	0.000
40	D	57	LYS	1	0.896	0.957	15.208	0.270	0.270	0.000	0.000	0.000	0.000
41	D	58	SER	0	-0.048	-0.023	16.287	0.027	0.027	0.000	0.000	0.000	0.000
42	D	59	GLY	0	0.035	0.024	18.211	0.022	0.022	0.000	0.000	0.000	0.000
43	D	60	THR	0	-0.028	-0.015	18.015	0.016	0.016	0.000	0.000	0.000	0.000
44	D	61	ILE	0	-0.033	0.017	15.815	-0.037	-0.037	0.000	0.000	0.000	0.000
45	D	62	PRO	0	0.049	0.001	12.410	0.026	0.026	0.000	0.000	0.000	0.000
46	D	63	LEU	0	0.067	0.036	12.217	-0.076	-0.076	0.000	0.000	0.000	0.000
47	D	64	THR	0	0.017	0.005	11.998	-0.062	-0.062	0.000	0.000	0.000	0.000
48	D	65	THR	0	0.042	0.008	12.585	-0.014	-0.014	0.000	0.000	0.000	0.000
49	D	66	THR	0	0.005	-0.017	7.271	-0.004	-0.004	0.000	0.000	0.000	0.000
50	D	67	ALA	0	0.024	0.023	7.716	-0.175	-0.175	0.000	0.000	0.000	0.000
51	D	68	LEU	0	0.002	-0.008	8.923	-0.024	-0.024	0.000	0.000	0.000	0.000
52	D	69	ASP	-1	-0.867	-0.899	7.447	-0.574	-0.574	0.000	0.000	0.000	0.000
53	D	70	CYS	0	-0.031	-0.011	3.105	-0.437	0.007	0.062	-0.105	-0.401	0.000
54	D	71	ILE	0	0.039	0.011	5.807	0.131	0.131	0.000	0.000	0.000	0.000
55	D	72	GLY	0	0.043	0.018	8.115	0.074	0.074	0.000	0.000	0.000	0.000
56	D	73	LYS	1	0.840	0.919	5.573	0.576	0.576	0.000	0.000	0.000	0.000
57	D	74	LEU	0	-0.022	-0.010	2.972	-0.369	0.072	0.100	-0.098	-0.443	0.000
58	D	75	ILE	0	-0.064	-0.032	6.482	0.041	0.041	0.000	0.000	0.000	0.000
59	D	76	SER	0	-0.049	-0.033	9.552	0.034	0.034	0.000	0.000	0.000	0.000
60	D	77	TYR	0	-0.058	-0.011	7.015	0.056	0.056	0.000	0.000	0.000	0.000
61	D	78	SER	0	-0.015	-0.033	9.093	0.003	0.003	0.000	0.000	0.000	0.000
62	D	79	TYR	0	-0.053	-0.027	6.523	-0.020	-0.020	0.000	0.000	0.000	0.000
63	D	80	PHE	0	0.019	0.020	7.781	0.001	0.001	0.000	0.000	0.000	0.000
64	D	81	SER	0	0.043	0.014	11.135	0.019	0.019	0.000	0.000	0.000	0.000
65	D	82	ALA	0	-0.029	-0.019	14.405	0.004	0.004	0.000	0.000	0.000	0.000
66	D	96	PRO	0	0.055	0.005	19.733	0.002	0.002	0.000	0.000	0.000	0.000
67	D	97	LEU	0	-0.018	0.000	12.323	-0.005	-0.005	0.000	0.000	0.000	0.000
68	D	98	ILE	0	0.038	0.024	13.168	-0.020	-0.020	0.000	0.000	0.000	0.000
69	D	99	GLU	-1	-0.806	-0.879	15.324	-0.119	-0.119	0.000	0.000	0.000	0.000
70	D	100	ARG	1	0.873	0.915	15.969	0.194	0.194	0.000	0.000	0.000	0.000
71	D	101	ALA	0	0.026	0.028	12.003	-0.013	-0.013	0.000	0.000	0.000	0.000
72	D	102	ILE	0	-0.008	-0.018	13.952	-0.012	-0.012	0.000	0.000	0.000	0.000
73	D	103	ASP	-1	-0.810	-0.880	16.319	-0.135	-0.135	0.000	0.000	0.000	0.000
74	D	104	THR	0	-0.003	-0.002	14.191	-0.001	-0.001	0.000	0.000	0.000	0.000
75	D	105	ILE	0	-0.014	-0.019	12.225	-0.003	-0.003	0.000	0.000	0.000	0.000
76	D	106	CYS	0	-0.092	-0.061	16.037	0.012	0.012	0.000	0.000	0.000	0.000
77	D	107	ASP	-1	-0.883	-0.925	19.427	-0.144	-0.144	0.000	0.000	0.000	0.000
78	D	108	CYS	0	-0.121	-0.052	17.079	-0.006	-0.006	0.000	0.000	0.000	0.000
79	D	109	PHE	0	-0.073	-0.034	19.663	0.010	0.010	0.000	0.000	0.000	0.000
80	D	110	GLN	0	0.027	0.012	22.658	0.012	0.012	0.000	0.000	0.000	0.000
81	D	111	GLY	0	0.034	0.019	25.907	0.009	0.009	0.000	0.000	0.000	0.000
82	D	112	GLU	-1	-0.896	-0.927	26.565	-0.078	-0.078	0.000	0.000	0.000	0.000
83	D	113	THR	0	-0.028	-0.012	28.133	-0.001	-0.001	0.000	0.000	0.000	0.000
84	D	114	THR	0	-0.010	-0.002	21.892	-0.006	-0.006	0.000	0.000	0.000	0.000
85	D	115	LEU	0	0.068	0.041	20.642	0.006	0.006	0.000	0.000	0.000	0.000
86	D	116	VAL	0	0.041	0.007	21.880	-0.008	-0.008	0.000	0.000	0.000	0.000
87	D	117	GLU	-1	-0.853	-0.941	17.953	-0.123	-0.123	0.000	0.000	0.000	0.000
88	D	118	ILE	0	0.019	0.009	16.372	-0.020	-0.020	0.000	0.000	0.000	0.000
89	D	119	GLN	0	-0.011	0.005	17.930	-0.002	-0.002	0.000	0.000	0.000	0.000
90	D	120	LEU	0	-0.010	-0.006	18.277	-0.001	-0.001	0.000	0.000	0.000	0.000
91	D	121	GLN	0	-0.027	-0.018	11.334	0.043	0.043	0.000	0.000	0.000	0.000
92	D	122	ILE	0	0.033	0.032	14.881	-0.016	-0.016	0.000	0.000	0.000	0.000
93	D	123	VAL	0	-0.024	-0.016	16.924	0.005	0.005	0.000	0.000	0.000	0.000
94	D	124	LYS	1	0.956	0.971	14.804	0.145	0.145	0.000	0.000	0.000	0.000
95	D	125	SER	0	0.004	0.008	12.591	-0.014	-0.014	0.000	0.000	0.000	0.000
96	D	126	LEU	0	-0.011	-0.012	13.836	0.007	0.007	0.000	0.000	0.000	0.000
97	D	127	LEU	0	-0.039	-0.022	16.656	0.012	0.012	0.000	0.000	0.000	0.000
98	D	128	ALA	0	0.006	0.014	12.456	0.014	0.014	0.000	0.000	0.000	0.000
99	D	129	ALA	0	0.025	0.016	13.690	0.009	0.009	0.000	0.000	0.000	0.000
100	D	130	VAL	0	-0.058	-0.027	14.554	0.015	0.015	0.000	0.000	0.000	0.000
101	D	131	LEU	0	-0.066	-0.043	17.520	0.015	0.015	0.000	0.000	0.000	0.000
102	D	132	ASN	0	0.039	0.028	13.710	0.009	0.009	0.000	0.000	0.000	0.000
103	D	133	ASP	-1	-0.897	-0.942	14.711	-0.010	-0.010	0.000	0.000	0.000	0.000
104	D	134	LYS	1	0.909	0.959	12.370	0.040	0.040	0.000	0.000	0.000	0.000
105	D	135	ILE	0	-0.047	-0.016	13.514	0.004	0.004	0.000	0.000	0.000	0.000
106	D	136	ILE	0	-0.015	-0.004	16.568	-0.004	-0.004	0.000	0.000	0.000	0.000
107	D	137	VAL	0	0.019	0.013	17.754	0.002	0.002	0.000	0.000	0.000	0.000
108	D	138	HIS	1	0.860	0.923	19.746	0.064	0.064	0.000	0.000	0.000	0.000
109	D	139	GLY	0	0.041	0.027	22.870	-0.006	-0.006	0.000	0.000	0.000	0.000
110	D	140	ALA	0	0.035	0.012	24.254	-0.003	-0.003	0.000	0.000	0.000	0.000
111	D	141	GLY	0	0.039	0.025	20.401	-0.004	-0.004	0.000	0.000	0.000	0.000
112	D	142	LEU	0	-0.005	0.005	20.752	-0.006	-0.006	0.000	0.000	0.000	0.000
113	D	143	LEU	0	-0.032	-0.044	22.265	-0.002	-0.002	0.000	0.000	0.000	0.000
114	D	144	LYS	1	0.771	0.860	21.735	0.123	0.123	0.000	0.000	0.000	0.000
115	D	145	ALA	0	0.058	0.037	19.475	-0.003	-0.003	0.000	0.000	0.000	0.000
116	D	146	VAL	0	-0.017	-0.012	21.277	0.002	0.002	0.000	0.000	0.000	0.000
117	D	147	ARG	1	0.795	0.861	24.399	0.077	0.077	0.000	0.000	0.000	0.000
118	D	148	GLN	0	0.034	0.041	21.523	0.006	0.006	0.000	0.000	0.000	0.000
119	D	149	VAL	0	0.028	0.012	22.278	0.002	0.002	0.000	0.000	0.000	0.000
120	D	150	TYR	0	0.011	0.012	24.027	0.006	0.006	0.000	0.000	0.000	0.000
121	D	151	ASN	0	0.038	0.002	26.957	0.009	0.009	0.000	0.000	0.000	0.000
122	D	152	ILE	0	-0.020	0.014	21.800	0.003	0.003	0.000	0.000	0.000	0.000
123	D	153	PHE	0	-0.028	-0.016	26.204	0.006	0.006	0.000	0.000	0.000	0.000
124	D	154	LEU	0	-0.077	-0.029	28.477	0.006	0.006	0.000	0.000	0.000	0.000
125	D	155	LEU	0	0.014	-0.011	29.169	0.005	0.005	0.000	0.000	0.000	0.000
126	D	156	SER	0	-0.017	-0.015	26.260	0.003	0.003	0.000	0.000	0.000	0.000
127	D	157	ARG	1	0.851	0.902	28.689	0.067	0.067	0.000	0.000	0.000	0.000
128	D	158	SER	0	-0.012	0.008	25.975	0.007	0.007	0.000	0.000	0.000	0.000
129	D	159	THR	0	0.043	0.003	28.723	-0.002	-0.002	0.000	0.000	0.000	0.000
130	D	160	ALA	0	0.039	0.020	25.876	0.001	0.001	0.000	0.000	0.000	0.000
131	D	161	ASN	0	0.001	0.005	22.572	0.005	0.005	0.000	0.000	0.000	0.000
132	D	162	GLN	0	0.022	0.016	25.377	0.001	0.001	0.000	0.000	0.000	0.000
133	D	163	GLN	0	0.040	0.018	26.658	-0.001	-0.001	0.000	0.000	0.000	0.000
134	D	164	VAL	0	0.003	-0.002	22.072	0.002	0.002	0.000	0.000	0.000	0.000
135	D	165	ALA	0	0.010	0.020	23.982	-0.002	-0.002	0.000	0.000	0.000	0.000
136	D	166	GLN	0	0.023	0.008	24.975	0.000	0.000	0.000	0.000	0.000	0.000
137	D	167	GLY	0	-0.012	0.003	26.612	0.003	0.003	0.000	0.000	0.000	0.000
138	D	168	THR	0	0.009	-0.002	20.882	0.002	0.002	0.000	0.000	0.000	0.000
139	D	169	LEU	0	0.000	0.004	23.915	0.000	0.000	0.000	0.000	0.000	0.000
140	D	170	THR	0	-0.023	-0.033	26.090	0.003	0.003	0.000	0.000	0.000	0.000
141	D	171	GLN	0	0.008	0.010	22.046	-0.002	-0.002	0.000	0.000	0.000	0.000
142	D	172	MET	0	-0.010	0.020	19.933	0.004	0.004	0.000	0.000	0.000	0.000
143	D	173	VAL	0	0.002	-0.001	24.576	0.003	0.003	0.000	0.000	0.000	0.000
144	D	174	GLY	0	0.023	0.009	28.018	0.003	0.003	0.000	0.000	0.000	0.000
145	D	175	THR	0	-0.011	-0.023	22.980	0.005	0.005	0.000	0.000	0.000	0.000
146	D	176	VAL	0	-0.034	-0.016	25.319	0.003	0.003	0.000	0.000	0.000	0.000
147	D	177	PHE	0	0.024	0.000	27.190	0.003	0.003	0.000	0.000	0.000	0.000
148	D	178	GLU	-1	-0.797	-0.862	27.995	-0.019	-0.019	0.000	0.000	0.000	0.000
149	D	179	ARG	1	0.888	0.944	20.564	0.063	0.063	0.000	0.000	0.000	0.000
150	D	180	VAL	0	0.026	0.009	28.247	0.002	0.002	0.000	0.000	0.000	0.000
151	D	181	LYS	1	0.843	0.905	31.457	0.023	0.023	0.000	0.000	0.000	0.000
152	D	182	THR	0	-0.014	-0.001	28.743	0.003	0.003	0.000	0.000	0.000	0.000
153	D	183	ARG	1	0.793	0.864	27.904	0.028	0.028	0.000	0.000	0.000	0.000
154	D	184	LEU	0	-0.046	-0.021	32.094	0.001	0.001	0.000	0.000	0.000	0.000
155	D	185	HIS	0	0.036	0.023	34.216	0.000	0.000	0.000	0.000	0.000	0.000
156	D	186	MET	0	-0.025	-0.020	28.612	0.001	0.001	0.000	0.000	0.000	0.000
157	D	187	LYS	1	0.874	0.945	34.820	0.022	0.022	0.000	0.000	0.000	0.000
158	D	188	GLU	-1	-0.940	-0.967	37.150	-0.009	-0.009	0.000	0.000	0.000	0.000
159	D	189	ALA	0	-0.002	0.002	37.563	0.001	0.001	0.000	0.000	0.000	0.000
160	D	190	ARG	1	0.826	0.898	34.466	0.017	0.017	0.000	0.000	0.000	0.000
161	D	191	ALA	0	-0.059	-0.021	39.055	0.000	0.000	0.000	0.000	0.000	0.000
162	D	192	ASN	0	-0.035	0.000	42.232	0.001	0.001	0.000	0.000	0.000	0.000
163	D	244	LYS	1	0.991	0.998	62.460	0.015	0.015	0.000	0.000	0.000	0.000
164	D	245	LEU	0	-0.069	-0.043	55.553	0.000	0.000	0.000	0.000	0.000	0.000
165	D	246	THR	0	0.008	-0.023	58.690	0.000	0.000	0.000	0.000	0.000	0.000
166	D	247	LEU	0	0.043	0.008	53.078	-0.001	-0.001	0.000	0.000	0.000	0.000
167	D	248	LYS	1	0.971	0.977	53.831	0.019	0.019	0.000	0.000	0.000	0.000
168	D	249	ASP	-1	-0.789	-0.871	54.222	-0.020	-0.020	0.000	0.000	0.000	0.000
169	D	250	LEU	0	-0.056	-0.028	50.962	0.000	0.000	0.000	0.000	0.000	0.000
170	D	251	GLU	-1	-0.832	-0.884	49.433	-0.028	-0.028	0.000	0.000	0.000	0.000
171	D	252	HIS	0	-0.027	-0.004	49.637	-0.002	-0.002	0.000	0.000	0.000	0.000
172	D	253	ARG	1	0.861	0.933	50.598	0.021	0.021	0.000	0.000	0.000	0.000
173	D	254	LYS	1	0.881	0.941	41.893	0.034	0.034	0.000	0.000	0.000	0.000
174	D	255	SER	0	-0.012	0.000	47.918	0.000	0.000	0.000	0.000	0.000	0.000
175	D	256	PHE	0	0.025	0.019	39.295	0.000	0.000	0.000	0.000	0.000	0.000
176	D	257	ASP	-1	-0.808	-0.892	43.752	-0.033	-0.033	0.000	0.000	0.000	0.000
177	D	258	ASP	-1	-0.714	-0.809	38.338	-0.039	-0.039	0.000	0.000	0.000	0.000
178	D	259	SER	0	-0.057	-0.052	38.861	-0.003	-0.003	0.000	0.000	0.000	0.000
179	D	260	HIS	0	-0.022	-0.024	36.046	0.000	0.000	0.000	0.000	0.000	0.000
180	D	261	MET	0	-0.006	0.014	33.881	0.000	0.000	0.000	0.000	0.000	0.000
181	D	262	GLY	0	-0.037	-0.018	33.111	-0.002	-0.002	0.000	0.000	0.000	0.000
182	D	263	ASP	-1	-0.800	-0.875	27.863	-0.070	-0.070	0.000	0.000	0.000	0.000
183	D	264	GLY	0	0.012	0.013	28.725	0.001	0.001	0.000	0.000	0.000	0.000
184	D	265	PRO	0	0.011	0.000	26.013	-0.005	-0.005	0.000	0.000	0.000	0.000
185	D	266	THR	0	-0.013	-0.044	19.502	0.003	0.003	0.000	0.000	0.000	0.000
186	D	267	MET	0	-0.049	-0.017	22.080	0.003	0.003	0.000	0.000	0.000	0.000
187	D	268	VAL	0	0.024	-0.001	16.730	-0.005	-0.005	0.000	0.000	0.000	0.000
188	D	269	SER	0	-0.038	-0.003	20.012	0.007	0.007	0.000	0.000	0.000	0.000
189	D	270	GLN	0	0.023	0.004	15.494	0.007	0.007	0.000	0.000	0.000	0.000
190	D	294	THR	0	-0.065	-0.060	31.841	0.001	0.001	0.000	0.000	0.000	0.000
191	D	295	PRO	0	0.047	0.000	33.873	-0.002	-0.002	0.000	0.000	0.000	0.000
192	D	296	GLU	-1	-0.782	-0.860	33.790	-0.022	-0.022	0.000	0.000	0.000	0.000
193	D	297	SER	0	0.009	0.005	29.121	-0.003	-0.003	0.000	0.000	0.000	0.000
194	D	298	LEU	0	-0.038	-0.020	30.526	-0.002	-0.002	0.000	0.000	0.000	0.000
195	D	299	ASP	-1	-0.871	-0.916	32.251	-0.028	-0.028	0.000	0.000	0.000	0.000
196	D	300	ALA	0	0.012	0.004	30.356	-0.002	-0.002	0.000	0.000	0.000	0.000
197	D	301	GLU	-1	-0.816	-0.908	26.904	-0.031	-0.031	0.000	0.000	0.000	0.000
198	D	302	ASP	-1	-0.811	-0.880	29.176	-0.025	-0.025	0.000	0.000	0.000	0.000
199	D	303	GLU	-1	-0.762	-0.893	31.756	-0.036	-0.036	0.000	0.000	0.000	0.000
200	D	304	ALA	0	-0.030	0.007	26.995	-0.002	-0.002	0.000	0.000	0.000	0.000
201	D	305	TYR	0	-0.007	-0.018	24.443	-0.005	-0.005	0.000	0.000	0.000	0.000
202	D	306	ILE	0	0.028	0.012	28.984	-0.002	-0.002	0.000	0.000	0.000	0.000
203	D	307	ARG	1	0.837	0.899	30.551	0.041	0.041	0.000	0.000	0.000	0.000
204	D	308	ASP	-1	-0.794	-0.893	25.881	-0.065	-0.065	0.000	0.000	0.000	0.000
205	D	309	ALA	0	-0.016	-0.014	28.858	-0.001	-0.001	0.000	0.000	0.000	0.000
206	D	310	TYR	0	-0.034	-0.049	31.289	0.001	0.001	0.000	0.000	0.000	0.000
207	D	311	LEU	0	-0.003	0.009	29.621	0.001	0.001	0.000	0.000	0.000	0.000
208	D	312	VAL	0	0.016	0.019	28.227	-0.001	-0.001	0.000	0.000	0.000	0.000
209	D	313	PHE	0	0.033	0.007	31.078	0.000	0.000	0.000	0.000	0.000	0.000
210	D	314	ARG	1	0.925	0.965	33.829	0.048	0.048	0.000	0.000	0.000	0.000
211	D	315	SER	0	-0.063	-0.042	31.953	-0.001	-0.001	0.000	0.000	0.000	0.000
212	D	316	PHE	0	0.034	0.006	29.845	0.000	0.000	0.000	0.000	0.000	0.000
213	D	317	CYS	0	0.000	0.015	35.155	0.002	0.002	0.000	0.000	0.000	0.000
214	D	318	ASN	0	0.042	0.033	36.862	0.003	0.003	0.000	0.000	0.000	0.000
215	D	319	LEU	0	-0.070	-0.023	32.638	0.001	0.001	0.000	0.000	0.000	0.000
216	D	320	SER	0	-0.016	-0.003	37.352	0.002	0.002	0.000	0.000	0.000	0.000
217	D	321	THR	0	-0.028	-0.025	40.154	0.003	0.003	0.000	0.000	0.000	0.000
218	D	322	LYS	1	0.892	0.948	38.241	0.046	0.046	0.000	0.000	0.000	0.000
219	D	323	ILE	0	0.030	0.022	43.362	0.001	0.001	0.000	0.000	0.000	0.000
220	D	324	LEU	0	-0.045	-0.001	43.587	-0.001	-0.001	0.000	0.000	0.000	0.000
221	D	325	PRO	0	0.012	0.004	47.606	0.001	0.001	0.000	0.000	0.000	0.000
222	D	326	PRO	0	0.013	-0.005	44.653	0.000	0.000	0.000	0.000	0.000	0.000
223	D	327	ASP	-1	-0.862	-0.935	47.855	-0.030	-0.030	0.000	0.000	0.000	0.000
224	D	328	GLN	0	-0.061	-0.040	46.401	0.001	0.001	0.000	0.000	0.000	0.000
225	D	329	LEU	0	-0.052	-0.015	44.351	-0.002	-0.002	0.000	0.000	0.000	0.000
226	D	330	TYR	0	0.047	0.024	41.508	0.001	0.001	0.000	0.000	0.000	0.000
227	D	331	ASP	-1	-0.842	-0.943	43.515	-0.030	-0.030	0.000	0.000	0.000	0.000
228	D	332	LEU	0	-0.018	-0.006	43.309	-0.002	-0.002	0.000	0.000	0.000	0.000
229	D	333	ARG	1	0.900	0.944	39.856	0.030	0.030	0.000	0.000	0.000	0.000
230	D	334	GLY	0	0.038	0.039	39.004	-0.002	-0.002	0.000	0.000	0.000	0.000
231	D	335	GLN	0	0.017	-0.018	35.246	0.000	0.000	0.000	0.000	0.000	0.000
232	D	336	PRO	0	0.054	0.026	37.860	-0.001	-0.001	0.000	0.000	0.000	0.000
233	D	337	MET	0	0.050	0.031	40.081	0.000	0.000	0.000	0.000	0.000	0.000
234	D	338	ARG	1	0.862	0.931	32.190	0.053	0.053	0.000	0.000	0.000	0.000
235	D	339	SER	0	-0.004	0.009	35.682	0.000	0.000	0.000	0.000	0.000	0.000
236	D	340	LYS	1	0.852	0.919	36.735	0.034	0.034	0.000	0.000	0.000	0.000
237	D	341	LEU	0	0.003	-0.008	38.939	0.001	0.001	0.000	0.000	0.000	0.000
238	D	342	ILE	0	0.009	0.015	31.276	0.001	0.001	0.000	0.000	0.000	0.000
239	D	343	SER	0	-0.048	-0.038	35.276	-0.001	-0.001	0.000	0.000	0.000	0.000
240	D	344	LEU	0	0.005	0.001	36.330	0.001	0.001	0.000	0.000	0.000	0.000
241	D	345	HIS	0	0.006	-0.002	36.169	0.002	0.002	0.000	0.000	0.000	0.000
242	D	346	LEU	0	-0.004	0.019	31.193	0.001	0.001	0.000	0.000	0.000	0.000
243	D	347	ILE	0	-0.012	0.000	34.832	0.001	0.001	0.000	0.000	0.000	0.000
244	D	348	HIS	0	0.008	-0.001	37.352	0.000	0.000	0.000	0.000	0.000	0.000
245	D	349	THR	0	-0.012	-0.017	33.472	0.002	0.002	0.000	0.000	0.000	0.000
246	D	350	LEU	0	-0.029	-0.014	31.559	0.001	0.001	0.000	0.000	0.000	0.000
247	D	351	LEU	0	-0.034	-0.020	35.512	0.002	0.002	0.000	0.000	0.000	0.000
248	D	352	ASN	0	-0.043	-0.031	38.460	0.003	0.003	0.000	0.000	0.000	0.000
249	D	353	ASN	0	-0.015	-0.003	33.630	0.003	0.003	0.000	0.000	0.000	0.000
250	D	354	HIS	0	-0.032	-0.026	31.384	0.001	0.001	0.000	0.000	0.000	0.000
251	D	355	ILE	0	0.053	0.033	36.431	-0.001	-0.001	0.000	0.000	0.000	0.000
252	D	356	THR	0	0.010	0.000	38.257	-0.001	-0.001	0.000	0.000	0.000	0.000
253	D	357	VAL	0	-0.001	0.003	34.525	0.001	0.001	0.000	0.000	0.000	0.000
254	D	358	PHE	0	-0.041	-0.021	36.917	-0.001	-0.001	0.000	0.000	0.000	0.000
255	D	359	THR	0	0.021	-0.004	40.328	0.000	0.000	0.000	0.000	0.000	0.000
256	D	360	SER	0	-0.002	0.020	40.235	0.001	0.001	0.000	0.000	0.000	0.000
257	D	361	PRO	0	0.012	-0.004	42.347	-0.001	-0.001	0.000	0.000	0.000	0.000
258	D	362	LEU	0	0.041	0.015	39.324	0.000	0.000	0.000	0.000	0.000	0.000
259	D	363	CYS	0	-0.040	0.001	37.505	-0.002	-0.002	0.000	0.000	0.000	0.000
260	D	364	THR	0	-0.034	-0.025	38.449	0.001	0.001	0.000	0.000	0.000	0.000
261	D	365	ILE	0	0.003	0.001	35.133	-0.001	-0.001	0.000	0.000	0.000	0.000
262	D	366	ARG	1	0.799	0.900	36.998	0.029	0.029	0.000	0.000	0.000	0.000
263	D	367	ASN	0	0.007	0.006	38.731	-0.003	-0.003	0.000	0.000	0.000	0.000
264	D	368	THR	0	0.031	0.017	37.972	0.000	0.000	0.000	0.000	0.000	0.000
265	D	369	LYS	1	0.846	0.923	40.148	0.030	0.030	0.000	0.000	0.000	0.000
266	D	370	ASN	0	0.019	-0.020	43.570	-0.001	-0.001	0.000	0.000	0.000	0.000
267	D	371	ASN	0	-0.037	-0.011	38.463	0.000	0.000	0.000	0.000	0.000	0.000
268	D	372	GLU	-1	-0.862	-0.912	41.534	-0.021	-0.021	0.000	0.000	0.000	0.000
269	D	373	PRO	0	-0.015	-0.009	41.763	-0.001	-0.001	0.000	0.000	0.000	0.000
270	D	374	THR	0	-0.002	0.003	41.976	0.001	0.001	0.000	0.000	0.000	0.000
271	D	375	ASN	0	-0.013	-0.005	41.820	-0.001	-0.001	0.000	0.000	0.000	0.000
272	D	376	PHE	0	0.069	0.025	35.228	-0.001	-0.001	0.000	0.000	0.000	0.000
273	D	377	LEU	0	0.028	0.015	40.485	-0.001	-0.001	0.000	0.000	0.000	0.000
274	D	378	GLN	0	-0.051	-0.044	42.944	-0.001	-0.001	0.000	0.000	0.000	0.000
275	D	379	ALA	0	0.009	0.016	40.404	0.000	0.000	0.000	0.000	0.000	0.000
276	D	380	ILE	0	-0.031	-0.011	38.121	-0.001	-0.001	0.000	0.000	0.000	0.000
277	D	381	LYS	1	0.826	0.907	41.296	0.020	0.020	0.000	0.000	0.000	0.000
278	D	382	TYR	0	-0.022	-0.014	43.568	0.000	0.000	0.000	0.000	0.000	0.000
279	D	383	TYR	0	0.005	-0.029	40.205	0.000	0.000	0.000	0.000	0.000	0.000
280	D	384	LEU	0	0.031	0.019	41.876	0.000	0.000	0.000	0.000	0.000	0.000
281	D	385	CYS	0	-0.034	-0.021	43.402	0.001	0.001	0.000	0.000	0.000	0.000
282	D	386	LEU	0	0.011	0.029	43.759	0.001	0.001	0.000	0.000	0.000	0.000
283	D	387	SER	0	-0.010	-0.019	41.966	0.001	0.001	0.000	0.000	0.000	0.000
284	D	388	ILE	0	0.020	0.003	44.277	0.000	0.000	0.000	0.000	0.000	0.000
285	D	389	THR	0	-0.011	-0.025	47.284	0.001	0.001	0.000	0.000	0.000	0.000
286	D	390	ARG	1	0.759	0.865	46.105	0.030	0.030	0.000	0.000	0.000	0.000
287	D	391	ASN	0	-0.052	-0.040	43.600	0.000	0.000	0.000	0.000	0.000	0.000
288	D	392	GLY	0	0.030	0.035	47.487	0.000	0.000	0.000	0.000	0.000	0.000
289	D	393	ALA	0	0.000	-0.007	50.145	0.001	0.001	0.000	0.000	0.000	0.000
290	D	394	SER	0	-0.030	0.003	48.897	0.000	0.000	0.000	0.000	0.000	0.000
291	D	395	SER	0	0.032	-0.001	50.962	0.000	0.000	0.000	0.000	0.000	0.000
292	D	396	VAL	0	-0.007	-0.001	46.485	0.001	0.001	0.000	0.000	0.000	0.000
293	D	397	ASP	-1	-0.735	-0.880	48.935	-0.019	-0.019	0.000	0.000	0.000	0.000
294	D	398	ARG	1	0.964	0.992	41.810	0.027	0.027	0.000	0.000	0.000	0.000
295	D	399	VAL	0	0.006	-0.004	43.922	0.000	0.000	0.000	0.000	0.000	0.000
296	D	400	PHE	0	0.033	0.022	45.705	0.000	0.000	0.000	0.000	0.000	0.000
297	D	401	ASP	-1	-0.804	-0.911	46.746	-0.019	-0.019	0.000	0.000	0.000	0.000
298	D	402	ILE	0	-0.044	-0.022	41.168	0.000	0.000	0.000	0.000	0.000	0.000
299	D	403	CYS	0	-0.046	-0.022	44.461	-0.001	-0.001	0.000	0.000	0.000	0.000
300	D	404	CYS	0	-0.004	0.003	46.245	0.001	0.001	0.000	0.000	0.000	0.000
301	D	405	GLU	-1	-0.809	-0.864	44.327	-0.017	-0.017	0.000	0.000	0.000	0.000
302	D	406	ILE	0	-0.050	-0.022	41.494	0.001	0.001	0.000	0.000	0.000	0.000
303	D	407	PHE	0	-0.001	-0.005	44.792	0.001	0.001	0.000	0.000	0.000	0.000
304	D	408	TRP	0	0.031	0.009	46.780	0.001	0.001	0.000	0.000	0.000	0.000
305	D	409	LEU	0	-0.019	-0.004	42.035	0.001	0.001	0.000	0.000	0.000	0.000
306	D	410	MET	0	-0.019	-0.011	46.219	0.001	0.001	0.000	0.000	0.000	0.000
307	D	411	LEU	0	-0.007	0.002	47.700	0.001	0.001	0.000	0.000	0.000	0.000
308	D	412	LYS	1	0.899	0.960	46.119	0.014	0.014	0.000	0.000	0.000	0.000
309	D	413	TYR	0	0.014	0.001	44.129	0.001	0.001	0.000	0.000	0.000	0.000
310	D	414	MET	0	-0.032	0.002	43.158	0.000	0.000	0.000	0.000	0.000	0.000
311	D	415	ARG	1	0.961	0.982	48.971	0.012	0.012	0.000	0.000	0.000	0.000
312	D	416	SER	0	0.010	0.000	52.228	0.000	0.000	0.000	0.000	0.000	0.000
313	D	417	SER	0	0.014	0.002	48.255	0.000	0.000	0.000	0.000	0.000	0.000
314	D	418	PHE	0	0.037	0.005	45.383	-0.001	-0.001	0.000	0.000	0.000	0.000
315	D	419	LYS	1	0.880	0.966	51.433	0.013	0.013	0.000	0.000	0.000	0.000
316	D	420	ASN	0	0.028	-0.007	55.174	0.001	0.001	0.000	0.000	0.000	0.000
317	D	421	GLU	-1	-0.779	-0.878	50.911	-0.019	-0.019	0.000	0.000	0.000	0.000
318	D	422	ILE	0	0.032	0.017	51.288	0.000	0.000	0.000	0.000	0.000	0.000
319	D	423	GLU	-1	-0.860	-0.919	54.064	-0.013	-0.013	0.000	0.000	0.000	0.000
320	D	424	VAL	0	-0.016	-0.002	55.362	0.000	0.000	0.000	0.000	0.000	0.000
321	D	425	PHE	0	0.006	-0.010	49.759	0.000	0.000	0.000	0.000	0.000	0.000
322	D	426	LEU	0	-0.006	-0.003	54.893	0.000	0.000	0.000	0.000	0.000	0.000
323	D	427	ASN	0	-0.043	-0.031	57.532	0.001	0.001	0.000	0.000	0.000	0.000
324	D	428	GLU	-1	-0.905	-0.954	57.082	-0.017	-0.017	0.000	0.000	0.000	0.000
325	D	429	ILE	0	-0.046	-0.016	52.352	0.000	0.000	0.000	0.000	0.000	0.000
326	D	430	TYR	0	0.009	0.000	50.537	0.000	0.000	0.000	0.000	0.000	0.000
327	D	431	LEU	0	0.023	0.012	57.230	0.001	0.001	0.000	0.000	0.000	0.000
328	D	432	ALA	0	0.025	0.023	59.654	0.000	0.000	0.000	0.000	0.000	0.000
329	D	433	LEU	0	-0.048	-0.025	56.109	0.000	0.000	0.000	0.000	0.000	0.000
330	D	434	LEU	0	-0.004	-0.013	59.451	0.000	0.000	0.000	0.000	0.000	0.000
331	D	435	ALA	0	0.015	0.026	62.257	0.001	0.001	0.000	0.000	0.000	0.000
332	D	436	ARG	1	0.940	0.985	58.113	0.017	0.017	0.000	0.000	0.000	0.000
333	D	437	ARG	1	0.992	0.984	64.311	0.011	0.011	0.000	0.000	0.000	0.000
334	D	438	ASN	0	-0.008	0.000	64.099	0.000	0.000	0.000	0.000	0.000	0.000
335	D	439	ALA	0	-0.027	0.005	60.152	-0.001	-0.001	0.000	0.000	0.000	0.000
336	D	440	PRO	0	0.065	0.021	56.478	0.001	0.001	0.000	0.000	0.000	0.000
337	D	441	LEU	0	0.022	0.006	58.820	0.000	0.000	0.000	0.000	0.000	0.000
338	D	442	SER	0	-0.002	-0.013	54.468	0.001	0.001	0.000	0.000	0.000	0.000
339	D	443	GLN	0	-0.011	-0.010	52.855	0.001	0.001	0.000	0.000	0.000	0.000
340	D	444	LYS	1	0.813	0.898	55.356	0.013	0.013	0.000	0.000	0.000	0.000
341	D	445	LEU	0	0.006	-0.004	57.425	0.000	0.000	0.000	0.000	0.000	0.000
342	D	446	THR	0	-0.005	0.019	51.112	0.001	0.001	0.000	0.000	0.000	0.000
343	D	447	PHE	0	-0.002	-0.012	53.887	0.000	0.000	0.000	0.000	0.000	0.000
344	D	448	VAL	0	0.002	-0.006	55.262	0.000	0.000	0.000	0.000	0.000	0.000
345	D	449	GLY	0	0.027	0.017	54.966	0.001	0.001	0.000	0.000	0.000	0.000
346	D	450	ILE	0	-0.037	-0.016	49.952	0.000	0.000	0.000	0.000	0.000	0.000
347	D	451	LEU	0	-0.005	-0.005	53.525	0.000	0.000	0.000	0.000	0.000	0.000
348	D	452	LYS	1	0.915	0.955	56.699	0.009	0.009	0.000	0.000	0.000	0.000
349	D	453	ARG	1	0.780	0.858	47.517	0.016	0.016	0.000	0.000	0.000	0.000
350	D	454	LEU	0	-0.028	-0.020	53.994	0.000	0.000	0.000	0.000	0.000	0.000
351	D	455	CYS	0	-0.131	-0.048	55.396	0.000	0.000	0.000	0.000	0.000	0.000
352	D	456	GLU	-1	-0.913	-0.958	55.644	-0.007	-0.007	0.000	0.000	0.000	0.000
353	D	457	ASP	-1	-0.949	-0.958	52.174	-0.010	-0.010	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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