FMO DATABASE

FMODB ID: Z6V2N

Calculation Name: 5NOA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5NOA

Chain ID: A

ChEMBL ID:

UniProt ID: Q8A1H4

Base Structure: X-ray

Registration Date: 2023-06-21

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	354
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6329902.950124
FMO2-HF: Nuclear repulsion	6186827.820161
FMO2-HF: Total energy	-143075.129963
FMO2-MP2: Total energy	-143495.314467

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(A:28:SER)

Summations of interaction energy for fragment #1(A:28:SER)

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.
-7.198	-0.85	0.587	-3.019	-3.915	0.009

Interaction energy analysis for fragmet #1(A:28:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.045 / q_NPA : 0.021

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	A	30	SER	0	-0.048	-0.020	3.196	-0.470	2.407	-0.003	-1.472	-1.401	0.005
4	A	31	ALA	0	0.051	0.021	2.536	-3.248	-1.239	0.576	-1.072	-1.513	0.005
5	A	32	GLU	-1	-0.872	-0.921	3.425	-6.926	-5.752	0.014	-0.430	-0.758	-0.001
6	A	33	VAL	0	-0.044	-0.021	5.493	0.862	0.862	0.000	0.000	0.000	0.000
7	A	34	VAL	0	0.027	0.009	7.425	0.226	0.226	0.000	0.000	0.000	0.000
8	A	35	ASP	-1	-0.891	-0.942	7.077	-0.951	-0.951	0.000	0.000	0.000	0.000
9	A	36	ILE	0	-0.070	-0.034	9.360	0.207	0.207	0.000	0.000	0.000	0.000
10	A	37	ILE	0	-0.003	-0.006	11.423	0.126	0.126	0.000	0.000	0.000	0.000
11	A	38	HIS	0	0.026	0.020	10.939	0.052	0.052	0.000	0.000	0.000	0.000
12	A	39	LYS	1	0.816	0.935	13.405	0.605	0.605	0.000	0.000	0.000	0.000
13	A	40	VAL	0	-0.006	-0.003	15.250	0.055	0.055	0.000	0.000	0.000	0.000
14	A	41	ASN	0	0.010	0.011	17.142	0.034	0.034	0.000	0.000	0.000	0.000
15	A	42	GLY	0	0.048	0.034	17.908	0.029	0.029	0.000	0.000	0.000	0.000
16	A	43	TYR	0	-0.025	-0.013	19.129	0.032	0.032	0.000	0.000	0.000	0.000
17	A	44	TRP	0	0.032	0.012	21.014	0.017	0.017	0.000	0.000	0.000	0.000
18	A	45	GLN	0	-0.003	-0.009	22.196	0.016	0.016	0.000	0.000	0.000	0.000
19	A	46	THR	0	-0.019	-0.015	22.408	0.015	0.015	0.000	0.000	0.000	0.000
20	A	47	ASN	0	-0.100	-0.054	24.300	0.017	0.017	0.000	0.000	0.000	0.000
21	A	48	HIS	1	0.766	0.885	26.698	0.121	0.121	0.000	0.000	0.000	0.000
22	A	49	PRO	0	0.081	0.055	28.813	0.005	0.005	0.000	0.000	0.000	0.000
23	A	50	GLU	-1	-0.949	-0.958	30.018	-0.042	-0.042	0.000	0.000	0.000	0.000
24	A	51	HIS	0	0.009	0.002	29.082	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	52	GLY	0	0.026	0.010	33.510	0.001	0.001	0.000	0.000	0.000	0.000
26	A	53	ARG	1	0.843	0.901	35.408	0.058	0.058	0.000	0.000	0.000	0.000
27	A	54	SER	0	0.034	0.013	35.103	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	55	PHE	0	-0.021	-0.012	35.691	0.001	0.001	0.000	0.000	0.000	0.000
29	A	56	TRP	0	0.100	0.033	31.648	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	57	ASP	-1	-0.842	-0.895	31.970	-0.077	-0.077	0.000	0.000	0.000	0.000
31	A	58	ASN	0	-0.028	-0.030	30.288	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	59	ALA	0	0.010	0.009	29.582	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	60	ALA	0	0.015	0.008	28.327	0.002	0.002	0.000	0.000	0.000	0.000
34	A	61	TYR	0	-0.039	-0.028	22.607	0.004	0.004	0.000	0.000	0.000	0.000
35	A	62	HIS	1	0.866	0.938	24.618	0.046	0.046	0.000	0.000	0.000	0.000
36	A	63	THR	0	-0.027	-0.006	25.006	0.007	0.007	0.000	0.000	0.000	0.000
37	A	64	GLY	0	0.019	0.018	21.716	0.007	0.007	0.000	0.000	0.000	0.000
38	A	65	ASN	0	-0.029	-0.033	20.357	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	66	MET	0	-0.003	0.015	20.846	0.011	0.011	0.000	0.000	0.000	0.000
40	A	67	GLU	-1	-0.801	-0.877	18.378	0.033	0.033	0.000	0.000	0.000	0.000
41	A	68	ALA	0	0.077	0.014	16.356	0.023	0.023	0.000	0.000	0.000	0.000
42	A	69	TYR	0	-0.045	0.000	16.299	0.029	0.029	0.000	0.000	0.000	0.000
43	A	70	PHE	0	-0.020	-0.026	17.701	0.033	0.033	0.000	0.000	0.000	0.000
44	A	71	LEU	0	-0.046	-0.001	11.220	0.021	0.021	0.000	0.000	0.000	0.000
45	A	72	THR	0	-0.037	-0.045	12.195	0.068	0.068	0.000	0.000	0.000	0.000
46	A	73	ASN	0	-0.052	-0.024	14.007	0.005	0.005	0.000	0.000	0.000	0.000
47	A	74	LYS	1	0.911	0.982	15.788	0.059	0.059	0.000	0.000	0.000	0.000
48	A	75	PRO	0	0.041	0.006	17.660	-0.026	-0.026	0.000	0.000	0.000	0.000
49	A	76	GLU	-1	-0.831	-0.935	20.273	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	77	TYR	0	-0.033	-0.034	15.843	-0.020	-0.020	0.000	0.000	0.000	0.000
51	A	78	LEU	0	0.034	0.042	21.981	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	79	GLU	-1	-0.799	-0.907	24.136	0.027	0.027	0.000	0.000	0.000	0.000
53	A	80	TYR	0	-0.045	-0.027	25.007	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	81	SER	0	0.001	-0.029	25.813	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	82	LYS	1	0.805	0.905	27.591	-0.043	-0.043	0.000	0.000	0.000	0.000
56	A	83	GLY	0	0.014	0.014	30.061	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	84	TRP	0	-0.027	-0.010	30.654	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	85	ALA	0	0.020	0.014	32.047	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	86	GLU	-1	-0.819	-0.915	33.792	0.006	0.006	0.000	0.000	0.000	0.000
60	A	87	HIS	0	-0.066	-0.017	35.507	0.002	0.002	0.000	0.000	0.000	0.000
61	A	88	ASN	0	-0.070	-0.060	35.220	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	89	GLU	-1	-0.825	-0.891	38.243	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	90	TRP	0	-0.017	-0.010	32.101	0.003	0.003	0.000	0.000	0.000	0.000
64	A	91	LYS	1	0.828	0.906	37.697	0.010	0.010	0.000	0.000	0.000	0.000
65	A	92	GLY	0	0.081	0.039	38.406	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	93	ALA	0	-0.052	-0.020	39.601	0.000	0.000	0.000	0.000	0.000	0.000
67	A	94	LYS	1	0.858	0.901	40.976	0.023	0.023	0.000	0.000	0.000	0.000
68	A	95	SER	0	-0.039	-0.008	45.282	0.002	0.002	0.000	0.000	0.000	0.000
69	A	96	ASP	-1	-0.816	-0.897	48.103	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	97	HIS	0	-0.024	-0.010	50.496	0.002	0.002	0.000	0.000	0.000	0.000
71	A	98	LYS	1	0.896	0.933	49.035	0.006	0.006	0.000	0.000	0.000	0.000
72	A	99	ALA	0	-0.016	0.003	52.351	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	100	ASN	0	-0.057	-0.041	53.170	0.000	0.000	0.000	0.000	0.000	0.000
74	A	101	TRP	0	-0.002	0.002	46.812	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	102	LYS	1	0.791	0.886	48.383	0.023	0.023	0.000	0.000	0.000	0.000
76	A	103	TYR	0	-0.025	-0.052	45.293	0.000	0.000	0.000	0.000	0.000	0.000
77	A	104	SER	0	0.023	0.028	45.342	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	105	TYR	0	-0.024	-0.047	40.072	0.000	0.000	0.000	0.000	0.000	0.000
79	A	106	GLY	0	-0.008	-0.016	43.784	0.002	0.002	0.000	0.000	0.000	0.000
80	A	107	GLU	-1	-0.769	-0.839	41.298	-0.056	-0.056	0.000	0.000	0.000	0.000
81	A	108	SER	0	-0.006	0.010	43.599	0.001	0.001	0.000	0.000	0.000	0.000
82	A	109	ASN	0	0.079	0.005	45.120	0.000	0.000	0.000	0.000	0.000	0.000
83	A	110	ASP	-1	-0.718	-0.830	46.604	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	111	TYR	0	-0.083	-0.013	44.276	0.002	0.002	0.000	0.000	0.000	0.000
85	A	112	VAL	0	-0.011	-0.013	43.492	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	113	LEU	0	0.029	0.015	43.136	0.001	0.001	0.000	0.000	0.000	0.000
87	A	114	PHE	0	0.016	0.024	40.880	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	115	GLY	0	0.076	0.021	38.947	0.000	0.000	0.000	0.000	0.000	0.000
89	A	116	ASP	-1	-0.839	-0.926	36.621	-0.055	-0.055	0.000	0.000	0.000	0.000
90	A	117	TYR	0	-0.053	-0.065	36.925	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	118	GLN	0	-0.041	-0.032	37.499	0.003	0.003	0.000	0.000	0.000	0.000
92	A	119	ILE	0	0.021	0.030	29.924	0.003	0.003	0.000	0.000	0.000	0.000
93	A	120	CYS	0	-0.095	-0.025	32.124	0.003	0.003	0.000	0.000	0.000	0.000
94	A	121	PHE	0	0.063	0.011	32.675	0.004	0.004	0.000	0.000	0.000	0.000
95	A	122	GLN	0	-0.057	-0.020	28.850	0.006	0.006	0.000	0.000	0.000	0.000
96	A	123	THR	0	-0.004	0.000	27.896	0.004	0.004	0.000	0.000	0.000	0.000
97	A	124	TYR	0	-0.030	-0.031	29.318	0.006	0.006	0.000	0.000	0.000	0.000
98	A	125	ALA	0	0.031	0.019	31.407	0.006	0.006	0.000	0.000	0.000	0.000
99	A	126	ASP	-1	-0.806	-0.901	26.087	0.029	0.029	0.000	0.000	0.000	0.000
100	A	127	LEU	0	-0.032	-0.028	27.188	0.009	0.009	0.000	0.000	0.000	0.000
101	A	128	TYR	0	-0.012	0.006	29.140	0.003	0.003	0.000	0.000	0.000	0.000
102	A	129	ASN	0	-0.034	-0.038	27.929	0.006	0.006	0.000	0.000	0.000	0.000
103	A	130	LEU	0	-0.029	-0.005	23.383	0.009	0.009	0.000	0.000	0.000	0.000
104	A	131	GLU	-1	-0.873	-0.925	27.508	0.051	0.051	0.000	0.000	0.000	0.000
105	A	132	PRO	0	0.004	0.010	30.910	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	133	ASP	-1	-0.827	-0.917	34.020	0.028	0.028	0.000	0.000	0.000	0.000
107	A	134	THR	0	-0.025	-0.020	37.027	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	135	HIS	0	-0.010	-0.014	37.156	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	136	LYS	1	0.790	0.910	31.629	-0.036	-0.036	0.000	0.000	0.000	0.000
110	A	137	ILE	0	0.031	0.005	35.290	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	138	ALA	0	-0.028	0.008	37.854	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	139	ARG	1	0.792	0.865	40.370	0.009	0.009	0.000	0.000	0.000	0.000
113	A	140	ALA	0	0.039	0.014	37.360	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	141	ARG	1	0.837	0.876	39.318	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	142	GLU	-1	-0.841	-0.884	41.608	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	143	VAL	0	-0.021	-0.014	41.972	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	144	MET	0	0.014	0.018	38.844	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	145	GLU	-1	-0.759	-0.835	42.332	0.008	0.008	0.000	0.000	0.000	0.000
119	A	146	TYR	0	-0.013	0.006	44.974	0.000	0.000	0.000	0.000	0.000	0.000
120	A	147	GLN	0	0.053	0.050	41.842	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	148	MET	0	-0.045	0.007	42.122	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	149	SER	0	-0.091	-0.051	46.111	0.001	0.001	0.000	0.000	0.000	0.000
123	A	150	THR	0	-0.027	-0.004	48.712	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	151	PRO	0	0.008	-0.012	50.086	0.000	0.000	0.000	0.000	0.000	0.000
125	A	152	ASN	0	-0.081	-0.037	49.294	0.001	0.001	0.000	0.000	0.000	0.000
126	A	153	ASN	0	0.068	0.018	46.649	0.000	0.000	0.000	0.000	0.000	0.000
127	A	154	ASP	-1	-0.789	-0.870	45.403	-0.025	-0.025	0.000	0.000	0.000	0.000
128	A	155	TYR	0	-0.041	-0.042	43.320	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	156	TRP	0	-0.035	-0.021	37.781	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	157	TRP	0	-0.028	-0.013	41.413	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	158	TRP	0	-0.057	-0.041	37.955	0.000	0.000	0.000	0.000	0.000	0.000
132	A	159	ALA	0	0.033	0.014	35.543	0.001	0.001	0.000	0.000	0.000	0.000
133	A	160	ASP	-1	-0.807	-0.921	33.852	-0.078	-0.078	0.000	0.000	0.000	0.000
134	A	161	GLY	0	0.016	0.011	34.008	0.001	0.001	0.000	0.000	0.000	0.000
135	A	162	LEU	0	0.025	-0.001	34.253	0.005	0.005	0.000	0.000	0.000	0.000
136	A	163	TYR	0	-0.021	-0.035	26.082	0.003	0.003	0.000	0.000	0.000	0.000
137	A	164	MET	0	-0.084	-0.030	31.373	0.005	0.005	0.000	0.000	0.000	0.000
138	A	165	VAL	0	0.047	0.022	33.508	0.005	0.005	0.000	0.000	0.000	0.000
139	A	166	MET	0	-0.009	0.025	32.132	0.006	0.006	0.000	0.000	0.000	0.000
140	A	167	PRO	0	0.033	0.012	29.082	0.006	0.006	0.000	0.000	0.000	0.000
141	A	168	VAL	0	-0.043	-0.011	31.256	0.007	0.007	0.000	0.000	0.000	0.000
142	A	169	MET	0	-0.028	-0.001	33.787	0.005	0.005	0.000	0.000	0.000	0.000
143	A	170	THR	0	0.020	0.011	30.266	0.003	0.003	0.000	0.000	0.000	0.000
144	A	171	LYS	1	0.819	0.902	25.959	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	172	LEU	0	0.026	0.008	31.974	0.005	0.005	0.000	0.000	0.000	0.000
146	A	173	TYR	0	-0.008	0.025	34.829	0.004	0.004	0.000	0.000	0.000	0.000
147	A	174	ASN	0	-0.008	-0.036	30.166	0.005	0.005	0.000	0.000	0.000	0.000
148	A	175	ILE	0	-0.022	0.027	32.913	0.006	0.006	0.000	0.000	0.000	0.000
149	A	176	THR	0	-0.047	-0.055	35.199	0.002	0.002	0.000	0.000	0.000	0.000
150	A	177	LYS	1	0.798	0.898	34.954	-0.039	-0.039	0.000	0.000	0.000	0.000
151	A	178	ASN	0	0.034	0.019	39.227	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	179	PRO	0	0.034	0.000	40.888	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	180	LEU	0	0.008	0.004	41.908	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	181	TYR	0	-0.020	-0.046	38.206	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	182	LEU	0	0.028	0.003	35.719	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	183	GLU	-1	-0.812	-0.863	39.065	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	184	LYS	1	0.820	0.896	42.550	0.008	0.008	0.000	0.000	0.000	0.000
158	A	185	LEU	0	-0.026	0.003	34.809	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	186	HIS	1	0.850	0.911	39.172	0.008	0.008	0.000	0.000	0.000	0.000
160	A	187	GLU	-1	-0.810	-0.906	40.545	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	188	TYR	0	0.012	0.001	40.862	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	189	LEU	0	0.022	0.006	35.794	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	190	ALA	0	-0.001	0.007	39.640	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	191	TYR	0	-0.008	0.007	42.395	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	192	ALA	0	0.031	0.014	39.806	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	193	ASP	-1	-0.808	-0.867	38.297	-0.044	-0.044	0.000	0.000	0.000	0.000
167	A	194	SER	0	-0.058	-0.030	40.679	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	195	ILE	0	-0.058	-0.019	43.759	0.000	0.000	0.000	0.000	0.000	0.000
169	A	196	MET	0	-0.077	-0.023	39.781	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	197	TYR	0	-0.028	-0.002	34.887	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	198	ASP	-1	-0.762	-0.857	39.520	-0.054	-0.054	0.000	0.000	0.000	0.000
172	A	199	GLU	-1	-0.815	-0.922	39.634	-0.043	-0.043	0.000	0.000	0.000	0.000
173	A	200	GLU	-1	-0.965	-0.948	40.348	-0.053	-0.053	0.000	0.000	0.000	0.000
174	A	201	ALA	0	-0.022	-0.022	38.169	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	202	GLY	0	0.035	0.046	35.789	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	203	LEU	0	-0.049	-0.015	32.397	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	204	TYR	0	0.000	-0.038	34.052	0.006	0.006	0.000	0.000	0.000	0.000
178	A	205	TYR	0	-0.072	-0.066	37.104	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	206	ARG	1	0.908	0.959	37.916	0.084	0.084	0.000	0.000	0.000	0.000
180	A	207	ASP	-1	-0.698	-0.841	38.938	-0.053	-0.053	0.000	0.000	0.000	0.000
181	A	208	GLY	0	0.096	0.043	42.394	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	209	LYS	1	0.781	0.873	44.761	0.053	0.053	0.000	0.000	0.000	0.000
183	A	210	TYR	0	-0.061	-0.038	42.473	0.000	0.000	0.000	0.000	0.000	0.000
184	A	211	VAL	0	0.059	0.048	43.967	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	212	TYR	0	0.038	0.042	44.595	0.001	0.001	0.000	0.000	0.000	0.000
186	A	213	PRO	0	-0.005	-0.010	46.500	0.002	0.002	0.000	0.000	0.000	0.000
187	A	214	LYS	1	0.850	0.928	48.595	0.050	0.050	0.000	0.000	0.000	0.000
188	A	215	HIS	0	-0.089	-0.058	43.120	0.003	0.003	0.000	0.000	0.000	0.000
189	A	216	LYS	1	0.871	0.929	44.810	0.054	0.054	0.000	0.000	0.000	0.000
190	A	217	SER	0	-0.031	-0.035	41.165	0.001	0.001	0.000	0.000	0.000	0.000
191	A	218	VAL	0	0.023	-0.010	42.862	0.003	0.003	0.000	0.000	0.000	0.000
192	A	219	ASN	0	-0.070	-0.034	41.261	0.005	0.005	0.000	0.000	0.000	0.000
193	A	220	GLY	0	-0.014	-0.012	44.364	0.000	0.000	0.000	0.000	0.000	0.000
194	A	221	LYS	1	0.892	0.947	40.147	0.082	0.082	0.000	0.000	0.000	0.000
195	A	222	LYS	1	0.815	0.890	40.391	0.060	0.060	0.000	0.000	0.000	0.000
196	A	223	ASP	-1	-0.822	-0.881	39.527	-0.088	-0.088	0.000	0.000	0.000	0.000
197	A	224	PHE	0	0.026	0.022	35.669	0.002	0.002	0.000	0.000	0.000	0.000
198	A	225	TRP	0	-0.036	-0.040	34.200	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	226	ALA	0	0.025	0.001	29.679	0.001	0.001	0.000	0.000	0.000	0.000
200	A	227	ARG	1	0.855	0.911	29.947	0.116	0.116	0.000	0.000	0.000	0.000
201	A	228	GLY	0	0.002	0.010	31.022	0.004	0.004	0.000	0.000	0.000	0.000
202	A	229	ASP	-1	-0.706	-0.882	31.318	-0.081	-0.081	0.000	0.000	0.000	0.000
203	A	230	GLY	0	0.001	0.004	27.877	0.002	0.002	0.000	0.000	0.000	0.000
204	A	231	TRP	0	-0.046	-0.037	27.835	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	232	VAL	0	0.025	0.020	29.651	0.006	0.006	0.000	0.000	0.000	0.000
206	A	233	LEU	0	-0.009	0.010	25.015	0.006	0.006	0.000	0.000	0.000	0.000
207	A	234	ALA	0	0.018	-0.001	25.174	0.006	0.006	0.000	0.000	0.000	0.000
208	A	235	GLY	0	0.019	0.002	26.126	0.010	0.010	0.000	0.000	0.000	0.000
209	A	236	LEU	0	-0.007	-0.005	29.179	0.010	0.010	0.000	0.000	0.000	0.000
210	A	237	ALA	0	-0.012	0.009	23.576	0.008	0.008	0.000	0.000	0.000	0.000
211	A	238	LYS	1	0.902	0.951	23.169	0.051	0.051	0.000	0.000	0.000	0.000
212	A	239	VAL	0	-0.023	-0.005	26.369	0.010	0.010	0.000	0.000	0.000	0.000
213	A	240	LEU	0	-0.046	-0.034	26.781	0.010	0.010	0.000	0.000	0.000	0.000
214	A	241	LYS	1	0.822	0.928	20.967	-0.018	-0.018	0.000	0.000	0.000	0.000
215	A	242	ASP	-1	-0.840	-0.909	25.330	0.037	0.037	0.000	0.000	0.000	0.000
216	A	243	LEU	0	-0.034	-0.008	28.197	0.003	0.003	0.000	0.000	0.000	0.000
217	A	244	PRO	0	0.008	0.002	30.610	0.004	0.004	0.000	0.000	0.000	0.000
218	A	245	GLU	-1	-0.929	-0.975	30.520	0.045	0.045	0.000	0.000	0.000	0.000
219	A	246	THR	0	-0.008	-0.009	32.225	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	247	ASP	-1	-0.824	-0.924	35.522	0.002	0.002	0.000	0.000	0.000	0.000
221	A	248	LYS	1	0.804	0.904	37.396	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	249	TYR	0	-0.043	-0.053	38.568	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	250	ARG	1	0.905	0.962	28.677	-0.026	-0.026	0.000	0.000	0.000	0.000
224	A	251	GLN	0	-0.044	-0.043	33.092	0.001	0.001	0.000	0.000	0.000	0.000
225	A	252	GLU	-1	-0.818	-0.884	35.009	-0.018	-0.018	0.000	0.000	0.000	0.000
226	A	253	TYR	0	0.004	0.002	32.695	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	254	ILE	0	-0.006	0.010	29.851	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	255	ASP	-1	-0.802	-0.891	31.031	-0.029	-0.029	0.000	0.000	0.000	0.000
229	A	256	ARG	1	0.757	0.862	33.531	0.037	0.037	0.000	0.000	0.000	0.000
230	A	257	PHE	0	-0.019	-0.010	24.241	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	258	ARG	1	0.864	0.918	28.693	0.016	0.016	0.000	0.000	0.000	0.000
232	A	259	THR	0	-0.011	-0.021	30.161	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	260	LEU	0	-0.011	0.021	30.002	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	261	ALA	0	0.024	0.005	26.283	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	262	LYS	1	0.836	0.925	27.735	0.067	0.067	0.000	0.000	0.000	0.000
236	A	263	SER	0	0.043	-0.013	29.780	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	264	VAL	0	0.020	0.019	26.345	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	265	ALA	0	-0.027	-0.016	25.935	-0.013	-0.013	0.000	0.000	0.000	0.000
239	A	266	ALA	0	-0.060	-0.022	27.158	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	267	CYS	0	-0.084	-0.034	29.892	0.002	0.002	0.000	0.000	0.000	0.000
241	A	268	GLN	0	-0.035	-0.002	21.776	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	269	GLN	0	0.016	0.003	27.435	0.005	0.005	0.000	0.000	0.000	0.000
243	A	270	PRO	0	-0.009	-0.014	25.910	-0.018	-0.018	0.000	0.000	0.000	0.000
244	A	271	GLU	-1	-0.843	-0.914	23.971	-0.223	-0.223	0.000	0.000	0.000	0.000
245	A	272	GLY	0	-0.040	-0.011	21.799	-0.033	-0.033	0.000	0.000	0.000	0.000
246	A	273	TYR	0	-0.059	-0.046	22.811	0.000	0.000	0.000	0.000	0.000	0.000
247	A	274	TRP	0	0.056	0.001	22.959	0.001	0.001	0.000	0.000	0.000	0.000
248	A	275	THR	0	-0.035	-0.018	28.205	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	276	ARG	1	0.780	0.855	31.395	0.137	0.137	0.000	0.000	0.000	0.000
250	A	277	SER	0	-0.018	-0.022	33.384	0.007	0.007	0.000	0.000	0.000	0.000
251	A	278	MET	0	0.010	0.024	30.556	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	279	LEU	0	0.031	0.023	33.448	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	280	ASP	-1	-0.793	-0.867	36.175	-0.089	-0.089	0.000	0.000	0.000	0.000
254	A	281	ALA	0	0.029	0.012	33.921	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	282	GLN	0	-0.013	-0.017	35.294	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	283	HIS	0	-0.013	0.002	38.398	0.004	0.004	0.000	0.000	0.000	0.000
257	A	284	ALA	0	0.013	-0.001	36.542	0.003	0.003	0.000	0.000	0.000	0.000
258	A	285	PRO	0	-0.023	0.021	34.823	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	286	GLY	0	0.031	0.013	30.946	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	287	PRO	0	0.005	-0.001	26.380	0.005	0.005	0.000	0.000	0.000	0.000
261	A	288	GLU	-1	-0.701	-0.829	27.345	-0.156	-0.156	0.000	0.000	0.000	0.000
262	A	289	THR	0	-0.007	-0.005	22.353	-0.017	-0.017	0.000	0.000	0.000	0.000
263	A	290	SER	0	-0.044	-0.037	24.193	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	291	GLY	0	0.025	0.009	25.690	0.003	0.003	0.000	0.000	0.000	0.000
265	A	292	THR	0	0.006	-0.001	22.004	0.004	0.004	0.000	0.000	0.000	0.000
266	A	293	ALA	0	-0.015	0.020	21.101	-0.015	-0.015	0.000	0.000	0.000	0.000
267	A	294	PHE	0	0.004	-0.003	21.525	0.001	0.001	0.000	0.000	0.000	0.000
268	A	295	PHE	0	0.003	0.003	23.640	0.013	0.013	0.000	0.000	0.000	0.000
269	A	296	THR	0	-0.031	-0.036	17.431	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	297	TYR	0	-0.028	-0.013	18.829	0.001	0.001	0.000	0.000	0.000	0.000
271	A	298	GLY	0	0.030	0.016	20.005	0.018	0.018	0.000	0.000	0.000	0.000
272	A	299	LEU	0	-0.002	-0.009	21.102	0.017	0.017	0.000	0.000	0.000	0.000
273	A	300	GLN	0	-0.012	-0.004	14.309	-0.057	-0.057	0.000	0.000	0.000	0.000
274	A	301	TRP	0	0.033	0.018	17.847	0.017	0.017	0.000	0.000	0.000	0.000
275	A	302	GLY	0	0.049	0.007	19.564	0.022	0.022	0.000	0.000	0.000	0.000
276	A	303	VAL	0	-0.060	-0.022	17.319	0.015	0.015	0.000	0.000	0.000	0.000
277	A	304	ASN	0	-0.043	-0.045	14.250	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	305	ASN	0	-0.074	-0.038	17.580	0.048	0.048	0.000	0.000	0.000	0.000
279	A	306	GLY	0	0.004	0.019	20.942	0.006	0.006	0.000	0.000	0.000	0.000
280	A	307	PHE	0	-0.016	-0.011	22.904	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	308	LEU	0	-0.058	-0.016	22.979	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	309	ASP	-1	-0.842	-0.917	23.014	-0.076	-0.076	0.000	0.000	0.000	0.000
283	A	310	SER	0	0.074	0.010	18.560	-0.010	-0.010	0.000	0.000	0.000	0.000
284	A	311	ALA	0	-0.018	-0.001	19.667	-0.028	-0.028	0.000	0.000	0.000	0.000
285	A	312	HIS	0	-0.014	-0.001	21.620	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	313	TYR	0	0.002	-0.023	21.869	-0.009	-0.009	0.000	0.000	0.000	0.000
287	A	314	GLN	0	0.015	0.018	14.247	0.036	0.036	0.000	0.000	0.000	0.000
288	A	315	PRO	0	0.009	-0.005	17.736	-0.050	-0.050	0.000	0.000	0.000	0.000
289	A	316	VAL	0	-0.011	0.009	19.530	-0.025	-0.025	0.000	0.000	0.000	0.000
290	A	317	VAL	0	0.050	0.030	15.739	-0.021	-0.021	0.000	0.000	0.000	0.000
291	A	318	GLU	-1	-0.779	-0.849	13.041	-0.694	-0.694	0.000	0.000	0.000	0.000
292	A	319	LYS	1	0.810	0.910	16.196	0.198	0.198	0.000	0.000	0.000	0.000
293	A	320	ALA	0	0.027	0.020	19.084	-0.012	-0.012	0.000	0.000	0.000	0.000
294	A	321	TRP	0	0.069	0.021	11.326	0.056	0.056	0.000	0.000	0.000	0.000
295	A	322	LYS	1	0.934	0.992	15.530	0.454	0.454	0.000	0.000	0.000	0.000
296	A	323	TYR	0	0.004	0.001	16.436	-0.010	-0.010	0.000	0.000	0.000	0.000
297	A	324	LEU	0	-0.006	-0.015	16.974	0.003	0.003	0.000	0.000	0.000	0.000
298	A	325	SER	0	-0.025	-0.044	13.055	-0.011	-0.011	0.000	0.000	0.000	0.000
299	A	326	THR	0	-0.076	-0.056	14.828	-0.024	-0.024	0.000	0.000	0.000	0.000
300	A	327	VAL	0	-0.043	-0.012	17.064	0.044	0.044	0.000	0.000	0.000	0.000
301	A	328	ALA	0	-0.013	0.005	20.028	0.029	0.029	0.000	0.000	0.000	0.000
302	A	329	LEU	0	-0.033	-0.003	13.865	0.030	0.030	0.000	0.000	0.000	0.000
303	A	330	GLN	0	0.018	0.015	18.117	-0.021	-0.021	0.000	0.000	0.000	0.000
304	A	331	PRO	0	0.007	-0.017	16.931	-0.036	-0.036	0.000	0.000	0.000	0.000
305	A	332	ASP	-1	-0.785	-0.884	17.080	-0.321	-0.321	0.000	0.000	0.000	0.000
306	A	333	GLY	0	0.002	-0.015	17.607	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	334	LYS	1	0.801	0.919	18.585	0.210	0.210	0.000	0.000	0.000	0.000
308	A	335	ILE	0	-0.010	0.002	18.385	-0.030	-0.030	0.000	0.000	0.000	0.000
309	A	336	GLY	0	0.077	0.047	22.037	0.033	0.033	0.000	0.000	0.000	0.000
310	A	337	TYR	0	0.001	0.016	24.333	0.000	0.000	0.000	0.000	0.000	0.000
311	A	338	VAL	0	-0.021	0.009	25.640	0.005	0.005	0.000	0.000	0.000	0.000
312	A	339	GLN	0	0.005	0.013	28.030	0.007	0.007	0.000	0.000	0.000	0.000
313	A	340	PRO	0	0.015	0.013	31.663	0.005	0.005	0.000	0.000	0.000	0.000
314	A	341	ILE	0	0.024	0.000	33.539	0.003	0.003	0.000	0.000	0.000	0.000
315	A	342	GLY	0	0.007	0.013	36.004	0.005	0.005	0.000	0.000	0.000	0.000
316	A	343	GLU	-1	-0.816	-0.879	35.080	-0.117	-0.117	0.000	0.000	0.000	0.000
317	A	344	LYS	1	0.868	0.914	38.186	0.085	0.085	0.000	0.000	0.000	0.000
318	A	345	ALA	0	0.006	0.012	38.286	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	346	ILE	0	-0.009	0.007	40.403	0.005	0.005	0.000	0.000	0.000	0.000
320	A	347	PRO	0	0.036	0.007	40.594	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	348	GLY	0	0.009	0.013	39.166	0.003	0.003	0.000	0.000	0.000	0.000
322	A	349	GLN	0	-0.024	-0.010	37.796	-0.005	-0.005	0.000	0.000	0.000	0.000
323	A	350	VAL	0	0.030	0.027	32.088	0.001	0.001	0.000	0.000	0.000	0.000
324	A	351	VAL	0	-0.023	-0.003	30.267	0.008	0.008	0.000	0.000	0.000	0.000
325	A	352	ASP	-1	-0.845	-0.928	31.014	-0.172	-0.172	0.000	0.000	0.000	0.000
326	A	353	ALA	0	0.057	0.020	26.532	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	354	ASN	0	-0.018	-0.010	26.284	-0.026	-0.026	0.000	0.000	0.000	0.000
328	A	355	SER	0	-0.009	-0.009	28.411	0.010	0.010	0.000	0.000	0.000	0.000
329	A	356	THR	0	-0.030	-0.038	24.983	-0.013	-0.013	0.000	0.000	0.000	0.000
330	A	357	SER	0	-0.032	-0.025	26.696	0.012	0.012	0.000	0.000	0.000	0.000
331	A	358	ASN	0	0.040	0.018	26.302	-0.019	-0.019	0.000	0.000	0.000	0.000
332	A	359	PHE	0	0.031	0.006	26.082	-0.008	-0.008	0.000	0.000	0.000	0.000
333	A	360	GLY	0	-0.014	0.003	25.463	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	361	VAL	0	0.019	0.009	21.003	-0.021	-0.021	0.000	0.000	0.000	0.000
335	A	362	GLY	0	0.017	0.008	21.329	-0.009	-0.009	0.000	0.000	0.000	0.000
336	A	363	ALA	0	-0.006	0.000	21.970	0.000	0.000	0.000	0.000	0.000	0.000
337	A	364	PHE	0	0.022	-0.004	15.242	-0.009	-0.009	0.000	0.000	0.000	0.000
338	A	365	LEU	0	-0.025	-0.005	16.862	-0.034	-0.034	0.000	0.000	0.000	0.000
339	A	366	LEU	0	-0.003	0.010	17.131	0.009	0.009	0.000	0.000	0.000	0.000
340	A	367	ALA	0	-0.019	-0.011	17.623	0.009	0.009	0.000	0.000	0.000	0.000
341	A	368	ALA	0	0.005	0.002	13.409	-0.026	-0.026	0.000	0.000	0.000	0.000
342	A	369	CYS	0	-0.033	-0.018	12.739	-0.005	-0.005	0.000	0.000	0.000	0.000
343	A	370	GLU	-1	-0.806	-0.892	13.353	0.066	0.066	0.000	0.000	0.000	0.000
344	A	371	ARG	1	0.861	0.903	10.366	0.868	0.868	0.000	0.000	0.000	0.000
345	A	372	VAL	0	-0.034	-0.007	7.958	-0.096	-0.096	0.000	0.000	0.000	0.000
346	A	373	ARG	1	0.816	0.882	8.960	0.061	0.061	0.000	0.000	0.000	0.000
347	A	374	TYR	0	-0.010	0.011	11.143	0.057	0.057	0.000	0.000	0.000	0.000
348	A	375	LEU	0	-0.039	-0.012	6.061	0.014	0.014	0.000	0.000	0.000	0.000
349	A	376	GLU	-1	-0.870	-0.936	6.031	1.717	1.717	0.000	0.000	0.000	0.000
350	A	377	SER	0	-0.088	-0.043	7.666	0.059	0.059	0.000	0.000	0.000	0.000
351	A	378	LEU	0	-0.036	-0.004	7.643	-0.031	-0.031	0.000	0.000	0.000	0.000
352	A	379	ILE	0	-0.014	-0.014	8.425	0.153	0.153	0.000	0.000	0.000	0.000
353	A	380	GLN	0	-0.019	-0.004	4.046	-0.369	-0.081	0.000	-0.045	-0.243	0.000
354	A	381	HIS	0	-0.026	-0.008	7.368	0.150	0.150	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:28:SER)