FMO DATABASE

FMODB ID: Z6GVN

Calculation Name: 4NRX-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4NRX

Chain ID: H

ChEMBL ID:

UniProt ID: Q9QQN5

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	230
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2438501.420614
FMO2-HF: Nuclear repulsion	2351169.452241
FMO2-HF: Total energy	-87331.968373
FMO2-MP2: Total energy	-87586.524519

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(H:1:GLN)

Summations of interaction energy for fragment #1(H:1:GLN)

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.
-5.66	-1.613	0.249	-1.799	-2.495	0.012

Interaction energy analysis for fragmet #1(H:1:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.010

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	H	3	GLN	0	-0.013	0.000	2.732	-5.260	-1.383	0.251	-1.743	-2.385	0.012
4	H	4	LEU	0	-0.021	-0.009	5.702	-0.153	-0.153	0.000	0.000	0.000	0.000
5	H	5	VAL	0	0.026	0.009	9.199	0.180	0.180	0.000	0.000	0.000	0.000
6	H	6	GLN	0	0.011	-0.015	11.466	-0.121	-0.121	0.000	0.000	0.000	0.000
7	H	7	SER	0	0.041	0.025	15.008	0.059	0.059	0.000	0.000	0.000	0.000
8	H	8	GLY	0	-0.011	-0.014	18.242	0.002	0.002	0.000	0.000	0.000	0.000
9	H	9	ALA	0	-0.036	-0.020	20.183	-0.022	-0.022	0.000	0.000	0.000	0.000
10	H	10	GLU	-1	-0.879	-0.945	22.747	0.141	0.141	0.000	0.000	0.000	0.000
11	H	11	VAL	0	-0.033	-0.025	26.111	-0.009	-0.009	0.000	0.000	0.000	0.000
12	H	12	LYS	1	0.834	0.931	29.478	-0.084	-0.084	0.000	0.000	0.000	0.000
13	H	13	LYS	1	0.893	0.930	32.054	-0.078	-0.078	0.000	0.000	0.000	0.000
14	H	14	PRO	0	0.010	-0.012	35.110	-0.001	-0.001	0.000	0.000	0.000	0.000
15	H	15	GLY	0	-0.020	0.003	36.470	0.000	0.000	0.000	0.000	0.000	0.000
16	H	16	GLU	-1	-0.827	-0.896	33.604	0.076	0.076	0.000	0.000	0.000	0.000
17	H	17	SER	0	0.018	0.020	32.054	-0.001	-0.001	0.000	0.000	0.000	0.000
18	H	18	LEU	0	-0.021	-0.016	25.773	0.007	0.007	0.000	0.000	0.000	0.000
19	H	19	LYS	1	0.915	0.975	23.934	-0.058	-0.058	0.000	0.000	0.000	0.000
20	H	20	ILE	0	0.007	0.032	20.832	0.016	0.016	0.000	0.000	0.000	0.000
21	H	21	SER	0	0.008	-0.022	18.515	-0.013	-0.013	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.029	-0.005	13.577	0.046	0.046	0.000	0.000	0.000	0.000
23	H	23	LYS	1	0.914	0.963	12.196	-0.255	-0.255	0.000	0.000	0.000	0.000
24	H	24	VAL	0	0.014	0.017	9.316	0.063	0.063	0.000	0.000	0.000	0.000
25	H	25	SER	0	-0.025	-0.019	6.566	0.221	0.221	0.000	0.000	0.000	0.000
26	H	26	GLY	0	0.066	0.024	4.116	-0.590	-0.544	-0.001	-0.040	-0.004	0.000
27	H	27	TYR	0	0.011	-0.010	4.478	-0.385	-0.261	-0.001	-0.016	-0.106	0.000
28	H	28	ASN	0	0.024	0.018	7.171	0.245	0.245	0.000	0.000	0.000	0.000
29	H	29	PHE	0	0.072	0.048	10.934	0.035	0.035	0.000	0.000	0.000	0.000
30	H	30	ALA	0	-0.016	-0.015	12.655	0.045	0.045	0.000	0.000	0.000	0.000
31	H	31	SER	0	-0.063	-0.046	12.664	0.020	0.020	0.000	0.000	0.000	0.000
32	H	32	GLU	-1	-0.808	-0.888	11.715	-0.450	-0.450	0.000	0.000	0.000	0.000
33	H	33	TRP	0	-0.030	0.001	14.827	0.027	0.027	0.000	0.000	0.000	0.000
34	H	34	ILE	0	-0.021	-0.010	13.155	-0.046	-0.046	0.000	0.000	0.000	0.000
35	H	35	GLY	0	0.043	0.013	16.289	0.033	0.033	0.000	0.000	0.000	0.000
36	H	36	TRP	0	-0.012	0.005	17.518	0.006	0.006	0.000	0.000	0.000	0.000
37	H	37	VAL	0	-0.013	-0.009	19.096	-0.008	-0.008	0.000	0.000	0.000	0.000
38	H	38	ARG	1	0.834	0.876	21.119	0.015	0.015	0.000	0.000	0.000	0.000
39	H	39	GLN	0	0.016	0.012	21.937	-0.004	-0.004	0.000	0.000	0.000	0.000
40	H	40	MET	0	0.006	0.010	24.424	0.015	0.015	0.000	0.000	0.000	0.000
41	H	41	PRO	0	0.028	0.002	27.453	-0.002	-0.002	0.000	0.000	0.000	0.000
42	H	42	GLY	0	0.008	0.005	27.857	-0.005	-0.005	0.000	0.000	0.000	0.000
43	H	43	LYS	1	0.907	0.964	28.006	-0.009	-0.009	0.000	0.000	0.000	0.000
44	H	44	GLY	0	0.042	0.020	26.034	0.002	0.002	0.000	0.000	0.000	0.000
45	H	45	LEU	0	-0.007	-0.001	20.269	0.007	0.007	0.000	0.000	0.000	0.000
46	H	46	GLU	-1	-0.761	-0.844	24.197	-0.014	-0.014	0.000	0.000	0.000	0.000
47	H	47	TRP	0	-0.003	0.000	20.720	0.014	0.014	0.000	0.000	0.000	0.000
48	H	48	MET	0	-0.047	-0.008	22.844	0.009	0.009	0.000	0.000	0.000	0.000
49	H	49	GLY	0	0.051	0.015	23.059	0.005	0.005	0.000	0.000	0.000	0.000
50	H	50	ILE	0	-0.088	-0.034	19.285	-0.006	-0.006	0.000	0.000	0.000	0.000
51	H	51	ILE	0	0.004	-0.004	19.462	0.017	0.017	0.000	0.000	0.000	0.000
52	H	52	TYR	0	0.024	0.022	17.529	-0.029	-0.029	0.000	0.000	0.000	0.000
53	H	52	PRO	0	0.006	0.001	16.164	0.027	0.027	0.000	0.000	0.000	0.000
54	H	53	GLY	0	0.001	0.008	18.854	0.018	0.018	0.000	0.000	0.000	0.000
55	H	54	ASP	-1	-0.872	-0.940	20.111	-0.108	-0.108	0.000	0.000	0.000	0.000
56	H	55	SER	0	-0.072	-0.032	22.353	0.018	0.018	0.000	0.000	0.000	0.000
57	H	56	ASP	-1	-0.774	-0.868	23.750	-0.087	-0.087	0.000	0.000	0.000	0.000
58	H	57	THR	0	-0.024	-0.024	23.636	-0.009	-0.009	0.000	0.000	0.000	0.000
59	H	58	LYS	1	0.790	0.895	24.853	0.102	0.102	0.000	0.000	0.000	0.000
60	H	59	TYR	0	0.078	0.043	25.323	-0.003	-0.003	0.000	0.000	0.000	0.000
61	H	60	SER	0	0.033	0.023	27.609	-0.001	-0.001	0.000	0.000	0.000	0.000
62	H	61	PRO	0	0.033	0.004	29.167	0.005	0.005	0.000	0.000	0.000	0.000
63	H	62	SER	0	-0.017	-0.009	31.281	0.003	0.003	0.000	0.000	0.000	0.000
64	H	63	PHE	0	-0.002	-0.018	28.552	0.006	0.006	0.000	0.000	0.000	0.000
65	H	64	GLN	0	0.037	0.027	30.834	-0.001	-0.001	0.000	0.000	0.000	0.000
66	H	65	GLY	0	-0.018	-0.014	32.083	0.003	0.003	0.000	0.000	0.000	0.000
67	H	66	GLN	0	-0.079	-0.027	31.887	0.008	0.008	0.000	0.000	0.000	0.000
68	H	67	VAL	0	-0.032	-0.008	27.297	0.006	0.006	0.000	0.000	0.000	0.000
69	H	68	ILE	0	-0.026	-0.006	27.422	-0.007	-0.007	0.000	0.000	0.000	0.000
70	H	69	ILE	0	0.012	0.009	21.894	0.009	0.009	0.000	0.000	0.000	0.000
71	H	70	SER	0	-0.009	-0.011	23.236	-0.003	-0.003	0.000	0.000	0.000	0.000
72	H	71	ALA	0	0.002	-0.019	19.366	-0.004	-0.004	0.000	0.000	0.000	0.000
73	H	72	ASP	-1	-0.796	-0.858	19.912	0.011	0.011	0.000	0.000	0.000	0.000
74	H	73	LYS	1	0.851	0.897	17.481	0.110	0.110	0.000	0.000	0.000	0.000
75	H	74	SER	0	-0.059	-0.039	17.065	-0.017	-0.017	0.000	0.000	0.000	0.000
76	H	75	ILE	0	0.034	0.020	16.509	0.019	0.019	0.000	0.000	0.000	0.000
77	H	76	ASN	0	-0.064	-0.022	10.795	0.072	0.072	0.000	0.000	0.000	0.000
78	H	77	THR	0	-0.011	-0.010	14.065	0.019	0.019	0.000	0.000	0.000	0.000
79	H	78	ALA	0	0.027	0.022	16.619	-0.019	-0.019	0.000	0.000	0.000	0.000
80	H	79	TYR	0	0.011	-0.028	18.222	0.047	0.047	0.000	0.000	0.000	0.000
81	H	80	LEU	0	0.019	0.018	21.263	-0.021	-0.021	0.000	0.000	0.000	0.000
82	H	81	GLN	0	-0.014	-0.021	23.521	0.015	0.015	0.000	0.000	0.000	0.000
83	H	82	TRP	0	0.097	0.013	24.783	-0.008	-0.008	0.000	0.000	0.000	0.000
84	H	82	SER	0	-0.008	0.025	30.198	0.005	0.005	0.000	0.000	0.000	0.000
85	H	82	SER	0	0.005	-0.013	33.734	0.003	0.003	0.000	0.000	0.000	0.000
86	H	82	LEU	0	-0.058	-0.003	29.483	-0.004	-0.004	0.000	0.000	0.000	0.000
87	H	83	LYS	1	0.897	0.927	33.172	-0.017	-0.017	0.000	0.000	0.000	0.000
88	H	84	ALA	0	0.069	0.018	33.622	0.003	0.003	0.000	0.000	0.000	0.000
89	H	85	SER	0	0.003	-0.007	33.573	0.003	0.003	0.000	0.000	0.000	0.000
90	H	86	ASP	-1	-0.841	-0.894	29.782	0.019	0.019	0.000	0.000	0.000	0.000
91	H	87	THR	0	0.020	0.030	28.582	0.008	0.008	0.000	0.000	0.000	0.000
92	H	88	ALA	0	-0.037	-0.021	25.690	-0.009	-0.009	0.000	0.000	0.000	0.000
93	H	89	ILE	0	-0.018	0.006	20.039	0.017	0.017	0.000	0.000	0.000	0.000
94	H	90	TYR	0	-0.024	-0.041	21.042	-0.026	-0.026	0.000	0.000	0.000	0.000
95	H	91	TYR	0	0.018	0.007	16.201	0.037	0.037	0.000	0.000	0.000	0.000
96	H	92	CYS	0	-0.051	-0.018	15.034	-0.035	-0.035	0.000	0.000	0.000	0.000
97	H	93	ALA	0	0.064	0.014	13.030	0.008	0.008	0.000	0.000	0.000	0.000
98	H	94	ARG	1	0.815	0.891	7.631	0.967	0.967	0.000	0.000	0.000	0.000
99	H	95	GLN	0	-0.017	-0.015	12.723	0.026	0.026	0.000	0.000	0.000	0.000
100	H	96	ASN	0	-0.016	-0.004	10.703	0.030	0.030	0.000	0.000	0.000	0.000
101	H	97	HIS	1	0.846	0.895	13.813	0.413	0.413	0.000	0.000	0.000	0.000
102	H	98	TYR	0	0.016	0.005	11.293	-0.019	-0.019	0.000	0.000	0.000	0.000
103	H	99	GLY	0	0.037	0.016	17.299	0.027	0.027	0.000	0.000	0.000	0.000
104	H	100	SER	0	-0.020	-0.010	19.171	-0.015	-0.015	0.000	0.000	0.000	0.000
105	H	100	GLY	0	0.031	-0.002	21.383	0.011	0.011	0.000	0.000	0.000	0.000
106	H	100	SER	0	-0.039	0.005	23.685	-0.004	-0.004	0.000	0.000	0.000	0.000
107	H	100	TYR	0	0.017	0.000	23.677	-0.005	-0.005	0.000	0.000	0.000	0.000
108	H	100	PHE	0	-0.008	-0.011	25.725	0.003	0.003	0.000	0.000	0.000	0.000
109	H	100	TYR	0	0.020	0.008	28.294	0.006	0.006	0.000	0.000	0.000	0.000
110	H	100	ARG	1	0.944	0.974	26.110	0.107	0.107	0.000	0.000	0.000	0.000
111	H	100	THR	0	0.047	0.026	23.788	0.006	0.006	0.000	0.000	0.000	0.000
112	H	100	ALA	0	-0.030	-0.012	25.107	-0.005	-0.005	0.000	0.000	0.000	0.000
113	H	100	TYR	0	-0.033	-0.017	20.133	-0.005	-0.005	0.000	0.000	0.000	0.000
114	H	100	TYR	0	0.027	0.024	19.848	0.011	0.011	0.000	0.000	0.000	0.000
115	H	100	TYR	0	0.014	-0.002	17.984	-0.030	-0.030	0.000	0.000	0.000	0.000
116	H	100	ALA	0	-0.016	-0.013	15.718	0.025	0.025	0.000	0.000	0.000	0.000
117	H	100	MET	0	-0.047	-0.020	14.399	-0.027	-0.027	0.000	0.000	0.000	0.000
118	H	101	ASP	-1	-0.739	-0.819	9.650	-0.677	-0.677	0.000	0.000	0.000	0.000
119	H	102	VAL	0	-0.009	0.001	6.353	-0.027	-0.027	0.000	0.000	0.000	0.000
120	H	103	TRP	0	0.000	-0.022	9.435	0.046	0.046	0.000	0.000	0.000	0.000
121	H	104	GLY	0	0.022	0.016	10.229	0.060	0.060	0.000	0.000	0.000	0.000
122	H	105	GLN	0	-0.028	-0.015	11.969	-0.024	-0.024	0.000	0.000	0.000	0.000
123	H	106	GLY	0	-0.003	0.008	13.446	-0.030	-0.030	0.000	0.000	0.000	0.000
124	H	107	THR	0	-0.063	-0.038	16.844	0.040	0.040	0.000	0.000	0.000	0.000
125	H	108	THR	0	-0.019	-0.013	19.645	-0.018	-0.018	0.000	0.000	0.000	0.000
126	H	109	VAL	0	0.008	0.008	22.930	0.012	0.012	0.000	0.000	0.000	0.000
127	H	110	THR	0	-0.001	-0.009	25.908	-0.013	-0.013	0.000	0.000	0.000	0.000
128	H	111	VAL	0	0.011	0.009	29.362	0.004	0.004	0.000	0.000	0.000	0.000
129	H	112	SER	0	0.001	-0.005	32.512	-0.006	-0.006	0.000	0.000	0.000	0.000
130	H	113	SER	0	0.035	0.016	35.307	0.004	0.004	0.000	0.000	0.000	0.000
131	H	114	ALA	0	0.005	0.015	35.854	0.001	0.001	0.000	0.000	0.000	0.000
132	H	115	SER	0	0.005	0.003	35.325	0.001	0.001	0.000	0.000	0.000	0.000
133	H	116	THR	0	-0.022	-0.021	30.059	-0.004	-0.004	0.000	0.000	0.000	0.000
134	H	117	LYS	1	0.823	0.903	32.437	-0.106	-0.106	0.000	0.000	0.000	0.000
135	H	118	GLY	0	0.078	0.047	30.634	0.004	0.004	0.000	0.000	0.000	0.000
136	H	119	PRO	0	-0.025	-0.006	28.515	-0.011	-0.011	0.000	0.000	0.000	0.000
137	H	120	SER	0	-0.024	-0.004	31.846	0.003	0.003	0.000	0.000	0.000	0.000
138	H	121	VAL	0	0.001	-0.005	29.366	-0.002	-0.002	0.000	0.000	0.000	0.000
139	H	122	PHE	0	-0.013	-0.019	32.709	-0.001	-0.001	0.000	0.000	0.000	0.000
140	H	123	PRO	0	0.016	0.011	33.538	0.002	0.002	0.000	0.000	0.000	0.000
141	H	124	LEU	0	-0.030	-0.004	33.065	-0.006	-0.006	0.000	0.000	0.000	0.000
142	H	125	ALA	0	-0.012	-0.014	34.787	0.000	0.000	0.000	0.000	0.000	0.000
143	H	126	PRO	0	0.067	0.057	34.666	-0.004	-0.004	0.000	0.000	0.000	0.000
144	H	127	SER	0	-0.012	-0.024	37.214	0.000	0.000	0.000	0.000	0.000	0.000
145	H	128	SER	0	0.033	-0.006	40.083	0.000	0.000	0.000	0.000	0.000	0.000
146	H	129	LYS	1	0.962	0.977	41.924	-0.028	-0.028	0.000	0.000	0.000	0.000
147	H	130	SER	0	-0.013	0.025	40.631	-0.003	-0.003	0.000	0.000	0.000	0.000
148	H	131	THR	0	-0.018	-0.020	38.796	0.003	0.003	0.000	0.000	0.000	0.000
149	H	132	SER	0	0.030	0.015	38.044	-0.001	-0.001	0.000	0.000	0.000	0.000
150	H	133	GLY	0	0.028	0.018	38.181	0.000	0.000	0.000	0.000	0.000	0.000
151	H	134	GLY	0	0.031	0.022	37.768	-0.002	-0.002	0.000	0.000	0.000	0.000
152	H	135	THR	0	-0.074	-0.028	33.541	0.002	0.002	0.000	0.000	0.000	0.000
153	H	136	ALA	0	0.042	0.015	34.194	0.000	0.000	0.000	0.000	0.000	0.000
154	H	137	ALA	0	0.009	0.008	32.726	0.000	0.000	0.000	0.000	0.000	0.000
155	H	138	LEU	0	-0.006	0.011	29.318	0.000	0.000	0.000	0.000	0.000	0.000
156	H	139	GLY	0	0.058	0.007	29.987	0.000	0.000	0.000	0.000	0.000	0.000
157	H	140	CYS	0	-0.102	-0.021	24.850	0.011	0.011	0.000	0.000	0.000	0.000
158	H	141	LEU	0	0.022	0.027	30.921	0.000	0.000	0.000	0.000	0.000	0.000
159	H	142	VAL	0	-0.008	-0.007	28.249	0.005	0.005	0.000	0.000	0.000	0.000
160	H	143	LYS	1	0.886	0.899	31.662	-0.076	-0.076	0.000	0.000	0.000	0.000
161	H	144	ASP	-1	-0.798	-0.870	34.366	0.082	0.082	0.000	0.000	0.000	0.000
162	H	145	TYR	0	-0.002	-0.010	28.419	0.003	0.003	0.000	0.000	0.000	0.000
163	H	146	PHE	0	0.038	0.028	31.454	-0.008	-0.008	0.000	0.000	0.000	0.000
164	H	147	PRO	0	0.014	0.021	27.542	0.005	0.005	0.000	0.000	0.000	0.000
165	H	148	GLU	-1	-0.785	-0.875	26.182	0.132	0.132	0.000	0.000	0.000	0.000
166	H	149	PRO	0	-0.026	-0.022	21.786	0.004	0.004	0.000	0.000	0.000	0.000
167	H	150	VAL	0	0.003	-0.013	24.384	0.016	0.016	0.000	0.000	0.000	0.000
168	H	151	THR	0	-0.034	-0.017	18.949	-0.009	-0.009	0.000	0.000	0.000	0.000
169	H	152	VAL	0	-0.004	-0.015	21.943	0.002	0.002	0.000	0.000	0.000	0.000
170	H	153	SER	0	-0.021	-0.004	18.782	0.013	0.013	0.000	0.000	0.000	0.000
171	H	154	TRP	0	0.018	0.005	20.632	-0.012	-0.012	0.000	0.000	0.000	0.000
172	H	155	ASN	0	0.002	-0.019	20.585	0.009	0.009	0.000	0.000	0.000	0.000
173	H	156	SER	0	-0.012	-0.018	17.982	-0.005	-0.005	0.000	0.000	0.000	0.000
174	H	157	GLY	0	0.003	0.007	16.048	0.054	0.054	0.000	0.000	0.000	0.000
175	H	158	ALA	0	-0.031	0.000	16.238	-0.024	-0.024	0.000	0.000	0.000	0.000
176	H	159	LEU	0	-0.041	-0.010	18.002	-0.037	-0.037	0.000	0.000	0.000	0.000
177	H	160	THR	0	0.022	-0.002	16.528	0.011	0.011	0.000	0.000	0.000	0.000
178	H	161	SER	0	0.010	0.000	19.974	-0.010	-0.010	0.000	0.000	0.000	0.000
179	H	162	GLY	0	0.064	0.029	22.478	0.007	0.007	0.000	0.000	0.000	0.000
180	H	163	VAL	0	-0.044	-0.020	22.501	0.005	0.005	0.000	0.000	0.000	0.000
181	H	164	HIS	0	0.001	0.013	24.424	-0.004	-0.004	0.000	0.000	0.000	0.000
182	H	165	THR	0	-0.009	-0.006	23.635	0.004	0.004	0.000	0.000	0.000	0.000
183	H	166	PHE	0	-0.017	0.000	26.252	-0.005	-0.005	0.000	0.000	0.000	0.000
184	H	167	PRO	0	0.024	-0.001	27.811	0.011	0.011	0.000	0.000	0.000	0.000
185	H	168	ALA	0	-0.006	0.014	28.639	-0.003	-0.003	0.000	0.000	0.000	0.000
186	H	169	VAL	0	-0.015	-0.008	30.442	-0.007	-0.007	0.000	0.000	0.000	0.000
187	H	170	LEU	0	-0.034	-0.017	34.035	0.006	0.006	0.000	0.000	0.000	0.000
188	H	171	GLN	0	-0.016	-0.020	35.815	-0.007	-0.007	0.000	0.000	0.000	0.000
189	H	172	SER	0	0.041	0.017	38.957	0.001	0.001	0.000	0.000	0.000	0.000
190	H	173	SER	0	0.001	-0.001	39.831	-0.001	-0.001	0.000	0.000	0.000	0.000
191	H	174	GLY	0	0.010	0.005	38.354	0.001	0.001	0.000	0.000	0.000	0.000
192	H	175	LEU	0	-0.058	-0.019	35.551	0.006	0.006	0.000	0.000	0.000	0.000
193	H	176	TYR	0	0.017	0.008	31.323	-0.005	-0.005	0.000	0.000	0.000	0.000
194	H	177	SER	0	-0.062	-0.034	33.159	0.002	0.002	0.000	0.000	0.000	0.000
195	H	178	LEU	0	0.025	0.029	26.901	-0.004	-0.004	0.000	0.000	0.000	0.000
196	H	179	SER	0	0.033	0.004	31.005	0.001	0.001	0.000	0.000	0.000	0.000
197	H	180	SER	0	-0.005	0.001	25.488	0.001	0.001	0.000	0.000	0.000	0.000
198	H	181	VAL	0	0.015	-0.011	28.157	0.000	0.000	0.000	0.000	0.000	0.000
199	H	182	VAL	0	0.020	0.012	25.699	0.002	0.002	0.000	0.000	0.000	0.000
200	H	183	THR	0	-0.012	0.003	28.244	-0.003	-0.003	0.000	0.000	0.000	0.000
201	H	184	VAL	0	-0.010	-0.008	28.252	-0.001	-0.001	0.000	0.000	0.000	0.000
202	H	185	PRO	0	0.054	0.027	29.882	-0.003	-0.003	0.000	0.000	0.000	0.000
203	H	186	SER	0	0.008	-0.016	32.907	0.005	0.005	0.000	0.000	0.000	0.000
204	H	187	SER	0	-0.007	-0.005	34.616	0.004	0.004	0.000	0.000	0.000	0.000
205	H	188	SER	0	0.014	-0.008	30.932	0.002	0.002	0.000	0.000	0.000	0.000
206	H	189	LEU	0	-0.027	-0.010	32.779	0.008	0.008	0.000	0.000	0.000	0.000
207	H	190	GLY	0	-0.018	-0.002	34.621	-0.004	-0.004	0.000	0.000	0.000	0.000
208	H	191	THR	0	-0.025	-0.014	33.655	0.003	0.003	0.000	0.000	0.000	0.000
209	H	192	GLN	0	-0.020	0.009	28.479	0.007	0.007	0.000	0.000	0.000	0.000
210	H	193	THR	0	-0.008	-0.003	27.528	0.003	0.003	0.000	0.000	0.000	0.000
211	H	194	TYR	0	0.045	0.029	26.761	0.005	0.005	0.000	0.000	0.000	0.000
212	H	195	ILE	0	0.008	-0.009	25.397	-0.003	-0.003	0.000	0.000	0.000	0.000
213	H	197	ASN	0	0.015	-0.012	21.539	0.004	0.004	0.000	0.000	0.000	0.000
214	H	198	VAL	0	0.013	0.006	22.982	0.009	0.009	0.000	0.000	0.000	0.000
215	H	199	ASN	0	-0.010	-0.004	20.241	0.020	0.020	0.000	0.000	0.000	0.000
216	H	200	HIS	0	0.025	0.024	23.182	-0.004	-0.004	0.000	0.000	0.000	0.000
217	H	201	LYS	1	1.000	1.002	18.654	-0.307	-0.307	0.000	0.000	0.000	0.000
218	H	202	PRO	0	0.004	0.016	23.350	0.001	0.001	0.000	0.000	0.000	0.000
219	H	203	SER	0	-0.017	-0.033	26.139	-0.010	-0.010	0.000	0.000	0.000	0.000
220	H	204	ASN	0	-0.078	-0.035	24.325	0.017	0.017	0.000	0.000	0.000	0.000
221	H	205	THR	0	0.025	0.018	25.736	-0.002	-0.002	0.000	0.000	0.000	0.000
222	H	206	LYS	1	0.860	0.904	20.696	-0.293	-0.293	0.000	0.000	0.000	0.000
223	H	207	VAL	0	-0.034	-0.006	25.364	-0.012	-0.012	0.000	0.000	0.000	0.000
224	H	208	ASP	-1	-0.774	-0.864	24.226	0.267	0.267	0.000	0.000	0.000	0.000
225	H	209	LYS	1	0.906	0.951	27.298	-0.135	-0.135	0.000	0.000	0.000	0.000
226	H	210	LYS	1	0.877	0.929	29.112	-0.095	-0.095	0.000	0.000	0.000	0.000
227	H	211	VAL	0	-0.054	-0.029	30.442	-0.006	-0.006	0.000	0.000	0.000	0.000
228	H	212	GLU	-1	-0.812	-0.892	32.518	0.082	0.082	0.000	0.000	0.000	0.000
229	H	213	PRO	0	0.006	0.004	35.292	-0.001	-0.001	0.000	0.000	0.000	0.000
230	H	214	LYS	1	0.946	0.986	38.285	-0.061	-0.061	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(H:1:GLN)