FMO DATABASE

FMODB ID: 2JNKR

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	354
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6307266.340175
FMO2-HF: Nuclear repulsion	6164192.228325
FMO2-HF: Total energy	-143074.111849
FMO2-MP2: Total energy	-143493.888214

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.
-19.194	-13.378	5.37	-4.799	-6.389	0.028

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 : 0.053 / q_NPA : 0.025

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	0.027	0.008	2.839	-2.886	0.824	0.580	-2.012	-2.278	0.006
4	A	31	ALA	0	0.028	0.015	2.051	-8.161	-7.448	4.759	-2.384	-3.089	0.022
5	A	32	GLU	-1	-0.909	-0.943	3.761	-5.552	-4.584	0.028	-0.299	-0.697	0.001
6	A	33	VAL	0	-0.054	-0.027	5.621	0.044	0.044	0.000	0.000	0.000	0.000
7	A	34	VAL	0	0.022	0.002	6.787	-0.167	-0.167	0.000	0.000	0.000	0.000
8	A	35	ASP	-1	-0.905	-0.945	7.044	-0.045	-0.045	0.000	0.000	0.000	0.000
9	A	36	ILE	0	-0.077	-0.045	9.497	-0.028	-0.028	0.000	0.000	0.000	0.000
10	A	37	ILE	0	0.002	-0.002	10.727	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	38	HIS	0	0.048	0.043	11.366	-0.025	-0.025	0.000	0.000	0.000	0.000
12	A	39	LYS	1	0.851	0.955	13.548	0.128	0.128	0.000	0.000	0.000	0.000
13	A	40	VAL	0	-0.010	-0.004	15.518	0.001	0.001	0.000	0.000	0.000	0.000
14	A	41	ASN	0	0.020	0.015	17.132	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	42	GLY	0	0.025	0.025	18.149	0.003	0.003	0.000	0.000	0.000	0.000
16	A	43	TYR	0	0.012	0.011	19.555	0.002	0.002	0.000	0.000	0.000	0.000
17	A	44	TRP	0	0.027	0.011	21.518	0.001	0.001	0.000	0.000	0.000	0.000
18	A	45	GLN	0	-0.021	-0.031	21.871	0.006	0.006	0.000	0.000	0.000	0.000
19	A	46	THR	0	-0.019	0.001	22.860	0.004	0.004	0.000	0.000	0.000	0.000
20	A	47	ASN	0	-0.085	-0.054	24.711	0.003	0.003	0.000	0.000	0.000	0.000
21	A	48	HIS	1	0.776	0.905	27.058	0.028	0.028	0.000	0.000	0.000	0.000
22	A	49	PRO	0	0.074	0.063	29.162	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	50	GLU	-1	-0.941	-0.956	30.404	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	51	HIS	0	0.000	0.004	28.701	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	52	GLY	0	0.040	0.017	33.212	0.001	0.001	0.000	0.000	0.000	0.000
26	A	53	ARG	1	0.892	0.945	34.960	0.026	0.026	0.000	0.000	0.000	0.000
27	A	54	SER	0	0.050	0.027	34.468	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	55	PHE	0	0.021	0.006	34.647	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	56	TRP	0	0.112	0.044	30.993	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	57	ASP	-1	-0.861	-0.909	31.209	-0.037	-0.037	0.000	0.000	0.000	0.000
31	A	58	ASN	0	-0.032	-0.030	29.675	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	59	ALA	0	-0.017	-0.012	28.951	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	60	ALA	0	0.014	0.006	27.520	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	61	TYR	0	-0.035	-0.024	21.960	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	62	HIS	1	0.856	0.912	23.940	0.033	0.033	0.000	0.000	0.000	0.000
36	A	63	THR	0	-0.020	0.002	24.134	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	64	GLY	0	0.043	0.030	20.747	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	65	ASN	0	-0.041	-0.041	19.486	0.000	0.000	0.000	0.000	0.000	0.000
39	A	66	MET	0	-0.012	0.003	19.896	0.004	0.004	0.000	0.000	0.000	0.000
40	A	67	GLU	-1	-0.876	-0.919	16.770	-0.111	-0.111	0.000	0.000	0.000	0.000
41	A	68	ALA	0	0.059	0.005	15.425	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	69	TYR	0	-0.045	-0.005	15.451	0.003	0.003	0.000	0.000	0.000	0.000
43	A	70	PHE	0	-0.011	-0.015	16.960	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	71	LEU	0	-0.058	-0.015	10.213	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	72	THR	0	-0.042	-0.038	11.358	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	73	ASN	0	-0.030	-0.014	13.172	0.021	0.021	0.000	0.000	0.000	0.000
47	A	74	LYS	1	0.966	0.996	15.805	-0.017	-0.017	0.000	0.000	0.000	0.000
48	A	75	PRO	0	0.051	0.013	17.361	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	76	GLU	-1	-0.852	-0.939	20.431	0.010	0.010	0.000	0.000	0.000	0.000
50	A	77	TYR	0	-0.079	-0.071	15.657	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	78	LEU	0	0.024	0.028	21.400	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	79	GLU	-1	-0.848	-0.939	23.497	-0.017	-0.017	0.000	0.000	0.000	0.000
53	A	80	TYR	0	-0.061	-0.040	24.567	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	81	SER	0	0.010	-0.010	24.831	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	82	LYS	1	0.859	0.953	27.020	0.024	0.024	0.000	0.000	0.000	0.000
56	A	83	GLY	0	0.026	0.021	29.304	0.001	0.001	0.000	0.000	0.000	0.000
57	A	84	TRP	0	-0.061	-0.030	29.920	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	85	ALA	0	0.003	-0.008	31.204	0.000	0.000	0.000	0.000	0.000	0.000
59	A	86	GLU	-1	-0.866	-0.937	32.949	-0.019	-0.019	0.000	0.000	0.000	0.000
60	A	87	HIS	0	-0.043	-0.002	34.765	0.002	0.002	0.000	0.000	0.000	0.000
61	A	88	ASN	0	-0.094	-0.070	34.302	0.001	0.001	0.000	0.000	0.000	0.000
62	A	89	GLU	-1	-0.948	-0.974	37.420	-0.018	-0.018	0.000	0.000	0.000	0.000
63	A	90	TRP	0	-0.027	-0.008	31.533	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	91	LYS	1	0.939	0.965	36.894	0.019	0.019	0.000	0.000	0.000	0.000
65	A	92	GLY	0	0.052	0.026	37.604	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	93	ALA	0	-0.050	-0.010	38.793	0.001	0.001	0.000	0.000	0.000	0.000
67	A	94	LYS	1	0.927	0.936	40.990	0.020	0.020	0.000	0.000	0.000	0.000
68	A	95	SER	0	-0.024	0.021	44.615	0.001	0.001	0.000	0.000	0.000	0.000
69	A	96	ASP	-1	-0.806	-0.900	47.404	-0.020	-0.020	0.000	0.000	0.000	0.000
70	A	97	HIS	0	-0.051	-0.022	49.721	0.000	0.000	0.000	0.000	0.000	0.000
71	A	98	LYS	1	0.996	0.982	48.695	0.020	0.020	0.000	0.000	0.000	0.000
72	A	99	ALA	0	-0.013	0.008	51.421	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	100	ASN	0	-0.037	-0.015	52.186	0.000	0.000	0.000	0.000	0.000	0.000
74	A	101	TRP	0	-0.009	-0.003	46.257	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	102	LYS	1	0.846	0.922	47.692	0.020	0.020	0.000	0.000	0.000	0.000
76	A	103	TYR	0	-0.018	-0.030	44.152	0.000	0.000	0.000	0.000	0.000	0.000
77	A	104	SER	0	0.021	0.028	44.277	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	105	TYR	0	-0.016	-0.054	39.668	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	106	GLY	0	0.001	-0.016	43.235	0.001	0.001	0.000	0.000	0.000	0.000
80	A	107	GLU	-1	-0.809	-0.867	41.265	-0.028	-0.028	0.000	0.000	0.000	0.000
81	A	108	SER	0	-0.010	0.016	42.998	0.000	0.000	0.000	0.000	0.000	0.000
82	A	109	ASN	0	0.082	0.010	44.044	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	110	ASP	-1	-0.838	-0.917	45.916	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	111	TYR	0	-0.089	-0.020	43.636	0.000	0.000	0.000	0.000	0.000	0.000
85	A	112	VAL	0	-0.009	-0.020	42.788	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	113	LEU	0	0.001	-0.002	42.100	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	114	PHE	0	0.037	0.037	40.095	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	115	GLY	0	0.077	0.028	37.789	0.000	0.000	0.000	0.000	0.000	0.000
89	A	116	ASP	-1	-0.845	-0.935	35.878	-0.040	-0.040	0.000	0.000	0.000	0.000
90	A	117	TYR	0	-0.121	-0.100	36.140	0.000	0.000	0.000	0.000	0.000	0.000
91	A	118	GLN	0	-0.027	-0.035	36.399	0.000	0.000	0.000	0.000	0.000	0.000
92	A	119	ILE	0	0.034	0.049	28.824	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	120	CYS	0	-0.045	-0.008	31.174	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	121	PHE	0	0.024	0.001	31.815	0.000	0.000	0.000	0.000	0.000	0.000
95	A	122	GLN	0	-0.061	-0.032	27.852	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	123	THR	0	0.003	0.000	27.043	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	124	TYR	0	-0.027	-0.027	28.506	0.000	0.000	0.000	0.000	0.000	0.000
98	A	125	ALA	0	0.018	0.011	30.205	0.001	0.001	0.000	0.000	0.000	0.000
99	A	126	ASP	-1	-0.854	-0.908	25.031	-0.063	-0.063	0.000	0.000	0.000	0.000
100	A	127	LEU	0	-0.015	-0.021	26.353	0.000	0.000	0.000	0.000	0.000	0.000
101	A	128	TYR	0	-0.024	-0.007	28.283	0.003	0.003	0.000	0.000	0.000	0.000
102	A	129	ASN	0	-0.010	-0.024	27.245	0.003	0.003	0.000	0.000	0.000	0.000
103	A	130	LEU	0	-0.052	-0.012	22.816	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	131	GLU	-1	-0.886	-0.933	26.899	-0.025	-0.025	0.000	0.000	0.000	0.000
105	A	132	PRO	0	-0.006	0.007	30.280	0.002	0.002	0.000	0.000	0.000	0.000
106	A	133	ASP	-1	-0.825	-0.926	33.218	-0.020	-0.020	0.000	0.000	0.000	0.000
107	A	134	THR	0	-0.033	-0.022	36.303	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	135	HIS	0	-0.002	-0.006	36.660	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	136	LYS	1	0.868	0.954	31.271	0.028	0.028	0.000	0.000	0.000	0.000
110	A	137	ILE	0	0.042	0.012	34.051	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	138	ALA	0	-0.024	0.003	36.705	0.000	0.000	0.000	0.000	0.000	0.000
112	A	139	ARG	1	0.835	0.911	39.560	0.023	0.023	0.000	0.000	0.000	0.000
113	A	140	ALA	0	0.023	0.002	36.357	0.000	0.000	0.000	0.000	0.000	0.000
114	A	141	ARG	1	0.847	0.906	38.358	0.028	0.028	0.000	0.000	0.000	0.000
115	A	142	GLU	-1	-0.913	-0.940	40.386	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	143	VAL	0	-0.024	-0.018	41.005	0.000	0.000	0.000	0.000	0.000	0.000
117	A	144	MET	0	0.006	0.003	37.886	0.000	0.000	0.000	0.000	0.000	0.000
118	A	145	GLU	-1	-0.779	-0.856	41.360	-0.030	-0.030	0.000	0.000	0.000	0.000
119	A	146	TYR	0	0.001	0.008	43.957	0.001	0.001	0.000	0.000	0.000	0.000
120	A	147	GLN	0	0.052	0.042	41.107	0.001	0.001	0.000	0.000	0.000	0.000
121	A	148	MET	0	-0.060	-0.003	41.315	0.000	0.000	0.000	0.000	0.000	0.000
122	A	149	SER	0	-0.088	-0.040	45.105	0.001	0.001	0.000	0.000	0.000	0.000
123	A	150	THR	0	-0.056	-0.019	47.627	0.001	0.001	0.000	0.000	0.000	0.000
124	A	151	PRO	0	0.010	-0.011	49.068	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	152	ASN	0	-0.057	-0.019	48.143	0.000	0.000	0.000	0.000	0.000	0.000
126	A	153	ASN	0	0.068	0.012	46.036	0.000	0.000	0.000	0.000	0.000	0.000
127	A	154	ASP	-1	-0.821	-0.885	44.858	-0.029	-0.029	0.000	0.000	0.000	0.000
128	A	155	TYR	0	-0.024	-0.047	42.199	0.000	0.000	0.000	0.000	0.000	0.000
129	A	156	TRP	0	-0.048	-0.024	36.705	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	157	TRP	0	-0.004	-0.010	40.549	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	158	TRP	0	-0.044	-0.025	36.728	0.001	0.001	0.000	0.000	0.000	0.000
132	A	159	ALA	0	0.045	0.017	34.965	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	160	ASP	-1	-0.827	-0.935	33.114	-0.049	-0.049	0.000	0.000	0.000	0.000
134	A	161	GLY	0	-0.005	0.002	33.238	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	162	LEU	0	0.026	0.001	33.406	0.000	0.000	0.000	0.000	0.000	0.000
136	A	163	TYR	0	-0.038	-0.039	25.054	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	164	MET	0	-0.070	-0.026	30.372	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	165	VAL	0	0.059	0.021	32.529	0.001	0.001	0.000	0.000	0.000	0.000
139	A	166	MET	0	-0.027	0.018	31.048	0.001	0.001	0.000	0.000	0.000	0.000
140	A	167	PRO	0	0.020	0.002	28.080	0.000	0.000	0.000	0.000	0.000	0.000
141	A	168	VAL	0	-0.047	-0.012	30.256	0.000	0.000	0.000	0.000	0.000	0.000
142	A	169	MET	0	-0.024	0.000	32.857	0.002	0.002	0.000	0.000	0.000	0.000
143	A	170	THR	0	0.048	0.021	29.330	0.002	0.002	0.000	0.000	0.000	0.000
144	A	171	LYS	1	0.852	0.913	25.107	0.066	0.066	0.000	0.000	0.000	0.000
145	A	172	LEU	0	0.017	0.003	30.851	0.001	0.001	0.000	0.000	0.000	0.000
146	A	173	TYR	0	-0.008	0.021	33.508	0.002	0.002	0.000	0.000	0.000	0.000
147	A	174	ASN	0	-0.025	-0.027	28.942	0.004	0.004	0.000	0.000	0.000	0.000
148	A	175	ILE	0	-0.043	-0.002	31.500	0.001	0.001	0.000	0.000	0.000	0.000
149	A	176	THR	0	-0.044	-0.041	34.107	0.002	0.002	0.000	0.000	0.000	0.000
150	A	177	LYS	1	0.894	0.952	33.670	0.048	0.048	0.000	0.000	0.000	0.000
151	A	178	ASN	0	0.018	0.014	37.951	0.001	0.001	0.000	0.000	0.000	0.000
152	A	179	PRO	0	0.036	-0.003	39.717	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	180	LEU	0	0.011	0.010	40.882	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	181	TYR	0	-0.018	-0.044	37.124	0.000	0.000	0.000	0.000	0.000	0.000
155	A	182	LEU	0	0.010	-0.002	34.494	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	183	GLU	-1	-0.890	-0.921	38.112	-0.036	-0.036	0.000	0.000	0.000	0.000
157	A	184	LYS	1	0.877	0.920	41.250	0.030	0.030	0.000	0.000	0.000	0.000
158	A	185	LEU	0	-0.031	0.004	33.820	0.000	0.000	0.000	0.000	0.000	0.000
159	A	186	HIS	1	0.872	0.926	38.018	0.040	0.040	0.000	0.000	0.000	0.000
160	A	187	GLU	-1	-0.856	-0.920	39.572	-0.031	-0.031	0.000	0.000	0.000	0.000
161	A	188	TYR	0	-0.001	-0.019	39.773	0.001	0.001	0.000	0.000	0.000	0.000
162	A	189	LEU	0	0.023	0.002	35.033	0.000	0.000	0.000	0.000	0.000	0.000
163	A	190	ALA	0	0.003	0.011	38.793	0.000	0.000	0.000	0.000	0.000	0.000
164	A	191	TYR	0	-0.025	0.005	41.597	0.001	0.001	0.000	0.000	0.000	0.000
165	A	192	ALA	0	0.042	0.022	38.927	0.000	0.000	0.000	0.000	0.000	0.000
166	A	193	ASP	-1	-0.812	-0.875	38.029	-0.048	-0.048	0.000	0.000	0.000	0.000
167	A	194	SER	0	-0.054	-0.032	40.225	0.001	0.001	0.000	0.000	0.000	0.000
168	A	195	ILE	0	-0.053	-0.012	43.308	0.001	0.001	0.000	0.000	0.000	0.000
169	A	196	MET	0	-0.069	-0.023	39.267	0.000	0.000	0.000	0.000	0.000	0.000
170	A	197	TYR	0	-0.004	0.024	35.600	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	198	ASP	-1	-0.775	-0.869	39.171	-0.039	-0.039	0.000	0.000	0.000	0.000
172	A	199	GLU	-1	-0.901	-0.977	39.443	-0.043	-0.043	0.000	0.000	0.000	0.000
173	A	200	GLU	-1	-1.024	-0.990	40.197	-0.039	-0.039	0.000	0.000	0.000	0.000
174	A	201	ALA	0	-0.077	-0.053	37.958	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	202	GLY	0	0.019	0.030	35.806	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	203	LEU	0	-0.053	-0.040	32.280	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	204	TYR	0	-0.027	-0.044	34.028	0.002	0.002	0.000	0.000	0.000	0.000
178	A	205	TYR	0	-0.049	-0.035	36.357	0.000	0.000	0.000	0.000	0.000	0.000
179	A	206	ARG	1	0.932	0.962	37.332	0.041	0.041	0.000	0.000	0.000	0.000
180	A	207	ASP	-1	-0.739	-0.888	38.293	-0.035	-0.035	0.000	0.000	0.000	0.000
181	A	208	GLY	0	0.079	0.034	41.624	0.000	0.000	0.000	0.000	0.000	0.000
182	A	209	LYS	1	0.812	0.913	44.179	0.033	0.033	0.000	0.000	0.000	0.000
183	A	210	TYR	0	-0.096	-0.066	41.887	0.001	0.001	0.000	0.000	0.000	0.000
184	A	211	VAL	0	0.048	0.043	43.527	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	212	TYR	0	0.052	0.057	44.397	0.002	0.002	0.000	0.000	0.000	0.000
186	A	213	PRO	0	-0.029	-0.031	46.207	0.000	0.000	0.000	0.000	0.000	0.000
187	A	214	LYS	1	0.909	0.956	48.403	0.029	0.029	0.000	0.000	0.000	0.000
188	A	215	HIS	0	-0.096	-0.060	42.563	0.002	0.002	0.000	0.000	0.000	0.000
189	A	216	LYS	1	0.881	0.944	44.690	0.029	0.029	0.000	0.000	0.000	0.000
190	A	217	SER	0	-0.019	-0.032	41.102	0.001	0.001	0.000	0.000	0.000	0.000
191	A	218	VAL	0	-0.006	-0.032	42.674	0.001	0.001	0.000	0.000	0.000	0.000
192	A	219	ASN	0	-0.080	-0.036	41.454	0.003	0.003	0.000	0.000	0.000	0.000
193	A	220	GLY	0	-0.027	-0.011	44.576	0.000	0.000	0.000	0.000	0.000	0.000
194	A	221	LYS	1	0.942	0.977	39.692	0.042	0.042	0.000	0.000	0.000	0.000
195	A	222	LYS	1	0.889	0.937	40.409	0.041	0.041	0.000	0.000	0.000	0.000
196	A	223	ASP	-1	-0.825	-0.883	39.056	-0.044	-0.044	0.000	0.000	0.000	0.000
197	A	224	PHE	0	0.039	0.016	35.405	0.001	0.001	0.000	0.000	0.000	0.000
198	A	225	TRP	0	-0.051	-0.046	33.756	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	226	ALA	0	0.056	0.020	29.423	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	227	ARG	1	0.876	0.932	29.169	0.051	0.051	0.000	0.000	0.000	0.000
201	A	228	GLY	0	0.000	0.005	30.284	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	229	ASP	-1	-0.716	-0.887	30.868	-0.059	-0.059	0.000	0.000	0.000	0.000
203	A	230	GLY	0	-0.018	-0.008	27.210	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	231	TRP	0	-0.018	-0.010	27.190	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	232	VAL	0	0.025	0.014	29.016	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	233	LEU	0	-0.011	0.005	24.748	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	234	ALA	0	0.013	-0.004	24.416	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	235	GLY	0	0.017	0.002	25.390	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	236	LEU	0	0.008	-0.003	28.193	0.000	0.000	0.000	0.000	0.000	0.000
210	A	237	ALA	0	-0.016	0.008	22.888	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	238	LYS	1	0.944	0.969	23.351	0.074	0.074	0.000	0.000	0.000	0.000
212	A	239	VAL	0	-0.019	-0.003	25.463	0.001	0.001	0.000	0.000	0.000	0.000
213	A	240	LEU	0	-0.032	-0.029	26.171	0.001	0.001	0.000	0.000	0.000	0.000
214	A	241	LYS	1	0.895	0.957	19.812	0.105	0.105	0.000	0.000	0.000	0.000
215	A	242	ASP	-1	-0.920	-0.955	24.547	-0.081	-0.081	0.000	0.000	0.000	0.000
216	A	243	LEU	0	-0.052	-0.009	27.260	0.005	0.005	0.000	0.000	0.000	0.000
217	A	244	PRO	0	0.006	0.001	29.666	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	245	GLU	-1	-0.922	-0.973	29.772	-0.069	-0.069	0.000	0.000	0.000	0.000
219	A	246	THR	0	-0.028	-0.023	31.504	0.001	0.001	0.000	0.000	0.000	0.000
220	A	247	ASP	-1	-0.880	-0.938	34.451	-0.045	-0.045	0.000	0.000	0.000	0.000
221	A	248	LYS	1	0.946	0.965	36.254	0.037	0.037	0.000	0.000	0.000	0.000
222	A	249	TYR	0	-0.071	-0.050	37.530	0.001	0.001	0.000	0.000	0.000	0.000
223	A	250	ARG	1	0.954	0.993	27.905	0.073	0.073	0.000	0.000	0.000	0.000
224	A	251	GLN	0	-0.043	-0.039	33.097	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	252	GLU	-1	-0.784	-0.872	34.859	-0.045	-0.045	0.000	0.000	0.000	0.000
226	A	253	TYR	0	0.020	0.004	32.035	0.000	0.000	0.000	0.000	0.000	0.000
227	A	254	ILE	0	-0.015	0.001	29.474	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	255	ASP	-1	-0.872	-0.929	31.058	-0.060	-0.060	0.000	0.000	0.000	0.000
229	A	256	ARG	1	0.821	0.899	33.441	0.050	0.050	0.000	0.000	0.000	0.000
230	A	257	PHE	0	-0.008	-0.008	23.857	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	258	ARG	1	0.929	0.953	28.444	0.075	0.075	0.000	0.000	0.000	0.000
232	A	259	THR	0	-0.068	-0.024	29.998	0.000	0.000	0.000	0.000	0.000	0.000
233	A	260	LEU	0	0.022	0.026	29.978	0.000	0.000	0.000	0.000	0.000	0.000
234	A	261	ALA	0	0.028	0.009	26.291	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	262	LYS	1	0.885	0.960	27.869	0.065	0.065	0.000	0.000	0.000	0.000
236	A	263	SER	0	0.037	-0.007	29.868	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	264	VAL	0	0.019	0.013	26.318	0.000	0.000	0.000	0.000	0.000	0.000
238	A	265	ALA	0	-0.031	-0.020	25.816	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	266	ALA	0	-0.064	-0.019	27.152	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	267	CYS	0	-0.068	-0.017	30.126	0.003	0.003	0.000	0.000	0.000	0.000
241	A	268	GLN	0	-0.059	-0.021	21.823	0.002	0.002	0.000	0.000	0.000	0.000
242	A	269	GLN	0	0.000	-0.004	27.482	0.005	0.005	0.000	0.000	0.000	0.000
243	A	270	PRO	0	-0.013	-0.016	26.086	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	271	GLU	-1	-0.933	-0.970	24.569	-0.085	-0.085	0.000	0.000	0.000	0.000
245	A	272	GLY	0	-0.051	-0.022	22.062	-0.010	-0.010	0.000	0.000	0.000	0.000
246	A	273	TYR	0	0.012	0.019	22.926	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	274	TRP	0	0.050	0.000	22.855	0.000	0.000	0.000	0.000	0.000	0.000
248	A	275	THR	0	-0.028	-0.013	28.066	0.000	0.000	0.000	0.000	0.000	0.000
249	A	276	ARG	1	0.832	0.897	31.206	0.050	0.050	0.000	0.000	0.000	0.000
250	A	277	SER	0	-0.028	-0.017	33.154	0.001	0.001	0.000	0.000	0.000	0.000
251	A	278	MET	0	0.005	0.008	30.148	0.000	0.000	0.000	0.000	0.000	0.000
252	A	279	LEU	0	0.016	0.015	33.320	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	280	ASP	-1	-0.789	-0.886	36.058	-0.040	-0.040	0.000	0.000	0.000	0.000
254	A	281	ALA	0	0.026	0.016	33.670	0.001	0.001	0.000	0.000	0.000	0.000
255	A	282	GLN	0	-0.006	-0.016	35.226	0.002	0.002	0.000	0.000	0.000	0.000
256	A	283	HIS	0	0.005	0.033	38.339	0.003	0.003	0.000	0.000	0.000	0.000
257	A	284	ALA	0	0.017	-0.005	36.341	0.002	0.002	0.000	0.000	0.000	0.000
258	A	285	PRO	0	-0.032	0.009	34.579	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	286	GLY	0	0.035	0.010	30.793	0.001	0.001	0.000	0.000	0.000	0.000
260	A	287	PRO	0	-0.007	-0.012	26.039	0.000	0.000	0.000	0.000	0.000	0.000
261	A	288	GLU	-1	-0.723	-0.840	27.190	-0.062	-0.062	0.000	0.000	0.000	0.000
262	A	289	THR	0	-0.005	-0.020	22.270	-0.008	-0.008	0.000	0.000	0.000	0.000
263	A	290	SER	0	-0.045	-0.030	23.806	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	291	GLY	0	0.007	0.004	25.060	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	292	THR	0	0.031	0.012	21.600	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	293	ALA	0	-0.015	0.006	20.482	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	294	PHE	0	0.020	0.014	20.793	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	295	PHE	0	-0.001	0.000	22.860	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	296	THR	0	-0.031	-0.028	16.935	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	297	TYR	0	-0.025	-0.006	18.012	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	298	GLY	0	0.023	0.011	19.343	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	299	LEU	0	0.000	-0.009	20.926	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	300	GLN	0	-0.001	0.011	14.543	-0.012	-0.012	0.000	0.000	0.000	0.000
274	A	301	TRP	0	0.040	0.030	17.654	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	302	GLY	0	0.032	-0.012	19.038	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	303	VAL	0	-0.067	-0.023	17.487	0.004	0.004	0.000	0.000	0.000	0.000
277	A	304	ASN	0	-0.051	-0.051	13.836	-0.014	-0.014	0.000	0.000	0.000	0.000
278	A	305	ASN	0	-0.082	-0.041	17.475	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	306	GLY	0	-0.001	0.024	20.619	0.010	0.010	0.000	0.000	0.000	0.000
280	A	307	PHE	0	-0.036	-0.021	22.852	0.012	0.012	0.000	0.000	0.000	0.000
281	A	308	LEU	0	-0.054	-0.007	22.808	0.009	0.009	0.000	0.000	0.000	0.000
282	A	309	ASP	-1	-0.862	-0.936	23.062	-0.109	-0.109	0.000	0.000	0.000	0.000
283	A	310	SER	0	0.079	0.015	18.865	0.001	0.001	0.000	0.000	0.000	0.000
284	A	311	ALA	0	-0.003	0.004	20.113	-0.009	-0.009	0.000	0.000	0.000	0.000
285	A	312	HIS	0	-0.045	-0.007	21.730	0.005	0.005	0.000	0.000	0.000	0.000
286	A	313	TYR	0	0.001	-0.029	21.810	0.002	0.002	0.000	0.000	0.000	0.000
287	A	314	GLN	0	0.004	0.008	14.817	0.006	0.006	0.000	0.000	0.000	0.000
288	A	315	PRO	0	0.005	-0.007	17.822	-0.012	-0.012	0.000	0.000	0.000	0.000
289	A	316	VAL	0	-0.006	0.007	19.458	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	317	VAL	0	0.035	0.018	15.778	0.001	0.001	0.000	0.000	0.000	0.000
291	A	318	GLU	-1	-0.808	-0.876	12.965	-0.318	-0.318	0.000	0.000	0.000	0.000
292	A	319	LYS	1	0.904	0.953	16.257	0.103	0.103	0.000	0.000	0.000	0.000
293	A	320	ALA	0	0.044	0.026	19.061	0.002	0.002	0.000	0.000	0.000	0.000
294	A	321	TRP	0	0.045	0.015	11.367	0.033	0.033	0.000	0.000	0.000	0.000
295	A	322	LYS	1	0.998	1.015	15.488	0.185	0.185	0.000	0.000	0.000	0.000
296	A	323	TYR	0	0.004	0.028	16.418	0.003	0.003	0.000	0.000	0.000	0.000
297	A	324	LEU	0	-0.029	-0.027	17.073	0.007	0.007	0.000	0.000	0.000	0.000
298	A	325	SER	0	-0.042	-0.038	13.241	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	326	THR	0	-0.076	-0.074	15.268	0.001	0.001	0.000	0.000	0.000	0.000
300	A	327	VAL	0	-0.026	0.000	17.079	0.016	0.016	0.000	0.000	0.000	0.000
301	A	328	ALA	0	-0.039	-0.013	20.337	0.011	0.011	0.000	0.000	0.000	0.000
302	A	329	LEU	0	-0.047	-0.004	14.271	0.013	0.013	0.000	0.000	0.000	0.000
303	A	330	GLN	0	0.041	0.019	18.728	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	331	PRO	0	-0.009	-0.034	16.902	-0.005	-0.005	0.000	0.000	0.000	0.000
305	A	332	ASP	-1	-0.862	-0.936	17.274	-0.052	-0.052	0.000	0.000	0.000	0.000
306	A	333	GLY	0	-0.029	-0.012	17.661	0.008	0.008	0.000	0.000	0.000	0.000
307	A	334	LYS	1	0.902	0.978	18.572	0.047	0.047	0.000	0.000	0.000	0.000
308	A	335	ILE	0	-0.002	0.000	18.530	-0.010	-0.010	0.000	0.000	0.000	0.000
309	A	336	GLY	0	0.063	0.038	22.096	0.008	0.008	0.000	0.000	0.000	0.000
310	A	337	TYR	0	0.019	0.016	24.550	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	338	VAL	0	-0.025	0.006	25.600	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	339	GLN	0	-0.016	-0.001	28.020	0.002	0.002	0.000	0.000	0.000	0.000
313	A	340	PRO	0	0.003	0.007	31.508	0.000	0.000	0.000	0.000	0.000	0.000
314	A	341	ILE	0	0.027	0.001	33.542	0.000	0.000	0.000	0.000	0.000	0.000
315	A	342	GLY	0	-0.022	-0.014	35.767	0.001	0.001	0.000	0.000	0.000	0.000
316	A	343	GLU	-1	-0.870	-0.913	35.491	-0.043	-0.043	0.000	0.000	0.000	0.000
317	A	344	LYS	1	0.964	0.987	38.278	0.028	0.028	0.000	0.000	0.000	0.000
318	A	345	ALA	0	-0.003	-0.007	38.581	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	346	ILE	0	-0.021	0.001	40.670	0.001	0.001	0.000	0.000	0.000	0.000
320	A	347	PRO	0	0.043	0.008	40.459	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	348	GLY	0	-0.001	0.008	39.528	0.002	0.002	0.000	0.000	0.000	0.000
322	A	349	GLN	0	-0.009	0.003	37.876	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	350	VAL	0	0.014	0.008	32.270	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	351	VAL	0	-0.019	-0.002	30.395	0.003	0.003	0.000	0.000	0.000	0.000
325	A	352	ASP	-1	-0.856	-0.926	31.250	-0.046	-0.046	0.000	0.000	0.000	0.000
326	A	353	ALA	0	0.065	0.013	26.826	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	354	ASN	0	-0.048	-0.017	26.577	-0.008	-0.008	0.000	0.000	0.000	0.000
328	A	355	SER	0	-0.030	-0.023	28.352	0.005	0.005	0.000	0.000	0.000	0.000
329	A	356	THR	0	0.000	-0.023	24.918	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	357	SER	0	-0.031	-0.025	26.657	0.003	0.003	0.000	0.000	0.000	0.000
331	A	358	ASN	0	0.046	0.028	26.265	-0.006	-0.006	0.000	0.000	0.000	0.000
332	A	359	PHE	0	0.026	-0.002	25.687	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	360	GLY	0	-0.017	0.000	25.121	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	361	VAL	0	0.013	0.005	20.903	-0.007	-0.007	0.000	0.000	0.000	0.000
335	A	362	GLY	0	0.023	0.008	20.811	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	363	ALA	0	0.000	0.004	21.072	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	364	PHE	0	0.020	-0.001	15.252	-0.008	-0.008	0.000	0.000	0.000	0.000
338	A	365	LEU	0	-0.021	-0.010	16.476	-0.008	-0.008	0.000	0.000	0.000	0.000
339	A	366	LEU	0	-0.012	0.009	16.215	-0.004	-0.004	0.000	0.000	0.000	0.000
340	A	367	ALA	0	-0.018	-0.012	16.603	-0.010	-0.010	0.000	0.000	0.000	0.000
341	A	368	ALA	0	-0.002	-0.003	12.588	-0.016	-0.016	0.000	0.000	0.000	0.000
342	A	369	CYS	0	-0.025	-0.012	11.738	0.014	0.014	0.000	0.000	0.000	0.000
343	A	370	GLU	-1	-0.807	-0.898	12.136	-0.187	-0.187	0.000	0.000	0.000	0.000
344	A	371	ARG	1	0.835	0.904	9.705	0.300	0.300	0.000	0.000	0.000	0.000
345	A	372	VAL	0	-0.013	-0.001	6.778	-0.014	-0.014	0.000	0.000	0.000	0.000
346	A	373	ARG	1	0.858	0.917	8.052	0.040	0.040	0.000	0.000	0.000	0.000
347	A	374	TYR	0	0.021	0.023	10.538	-0.053	-0.053	0.000	0.000	0.000	0.000
348	A	375	LEU	0	-0.052	-0.032	6.169	-0.037	-0.037	0.000	0.000	0.000	0.000
349	A	376	GLU	-1	-0.954	-0.978	5.144	-1.047	-1.047	0.000	0.000	0.000	0.000
350	A	377	SER	0	-0.107	-0.042	6.990	-0.011	-0.011	0.000	0.000	0.000	0.000
351	A	378	LEU	0	-0.018	0.000	7.693	0.083	0.083	0.000	0.000	0.000	0.000
352	A	379	ILE	0	-0.018	-0.016	8.168	-0.135	-0.135	0.000	0.000	0.000	0.000
353	A	380	GLN	0	-0.043	-0.012	3.809	-1.100	-0.675	0.003	-0.104	-0.325	-0.001
354	A	381	HIS	0	0.003	0.000	7.327	0.152	0.152	0.000	0.000	0.000	0.000

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