FMO DATABASE

FMODB ID: R9K88

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2437328.739309
FMO2-HF: Nuclear repulsion	2349996.535453
FMO2-HF: Total energy	-87332.203856
FMO2-MP2: Total energy	-87586.77836

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.
-10.072	-6.956	3.252	-2.596	-3.772	0.024

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 : 0.058 / 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	H	3	GLN	0	-0.030	-0.008	2.148	-9.255	-6.467	3.254	-2.469	-3.574	0.024
4	H	4	LEU	0	-0.006	-0.001	5.315	-0.565	-0.550	-0.001	-0.002	-0.012	0.000
5	H	5	VAL	0	0.015	0.007	8.896	0.276	0.276	0.000	0.000	0.000	0.000
6	H	6	GLN	0	0.000	-0.027	11.333	-0.175	-0.175	0.000	0.000	0.000	0.000
7	H	7	SER	0	0.033	0.023	15.002	0.066	0.066	0.000	0.000	0.000	0.000
8	H	8	GLY	0	-0.001	-0.006	18.305	0.027	0.027	0.000	0.000	0.000	0.000
9	H	9	ALA	0	-0.027	-0.006	20.507	-0.018	-0.018	0.000	0.000	0.000	0.000
10	H	10	GLU	-1	-0.871	-0.948	22.745	0.242	0.242	0.000	0.000	0.000	0.000
11	H	11	VAL	0	-0.042	-0.033	26.245	-0.006	-0.006	0.000	0.000	0.000	0.000
12	H	12	LYS	1	0.832	0.923	29.243	-0.162	-0.162	0.000	0.000	0.000	0.000
13	H	13	LYS	1	0.869	0.924	32.021	-0.139	-0.139	0.000	0.000	0.000	0.000
14	H	14	PRO	0	-0.014	-0.023	35.408	0.000	0.000	0.000	0.000	0.000	0.000
15	H	15	GLY	0	0.012	0.014	36.523	-0.004	-0.004	0.000	0.000	0.000	0.000
16	H	16	GLU	-1	-0.820	-0.891	33.350	0.140	0.140	0.000	0.000	0.000	0.000
17	H	17	SER	0	0.013	0.024	32.092	0.003	0.003	0.000	0.000	0.000	0.000
18	H	18	LEU	0	-0.032	-0.014	25.667	0.008	0.008	0.000	0.000	0.000	0.000
19	H	19	LYS	1	0.871	0.951	23.657	-0.136	-0.136	0.000	0.000	0.000	0.000
20	H	20	ILE	0	0.012	0.043	20.914	0.018	0.018	0.000	0.000	0.000	0.000
21	H	21	SER	0	0.001	-0.027	18.495	-0.017	-0.017	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.019	-0.008	13.400	0.090	0.090	0.000	0.000	0.000	0.000
23	H	23	LYS	1	0.913	0.974	11.966	-0.388	-0.388	0.000	0.000	0.000	0.000
24	H	24	VAL	0	-0.004	0.002	9.442	0.148	0.148	0.000	0.000	0.000	0.000
25	H	25	SER	0	-0.029	-0.020	6.133	0.111	0.111	0.000	0.000	0.000	0.000
26	H	26	GLY	0	0.073	0.024	4.102	-0.460	-0.284	0.000	-0.108	-0.068	0.000
27	H	27	TYR	0	-0.008	-0.011	4.550	-0.361	-0.224	-0.001	-0.017	-0.118	0.000
28	H	28	ASN	0	0.038	0.024	7.370	0.277	0.277	0.000	0.000	0.000	0.000
29	H	29	PHE	0	0.052	0.027	11.143	0.063	0.063	0.000	0.000	0.000	0.000
30	H	30	ALA	0	-0.012	-0.003	12.814	0.059	0.059	0.000	0.000	0.000	0.000
31	H	31	SER	0	-0.054	-0.037	12.943	0.009	0.009	0.000	0.000	0.000	0.000
32	H	32	GLU	-1	-0.795	-0.875	11.984	-0.388	-0.388	0.000	0.000	0.000	0.000
33	H	33	TRP	0	-0.012	0.002	14.885	0.033	0.033	0.000	0.000	0.000	0.000
34	H	34	ILE	0	-0.036	-0.014	13.289	-0.026	-0.026	0.000	0.000	0.000	0.000
35	H	35	GLY	0	0.043	0.013	16.340	0.006	0.006	0.000	0.000	0.000	0.000
36	H	36	TRP	0	-0.024	-0.002	17.587	0.044	0.044	0.000	0.000	0.000	0.000
37	H	37	VAL	0	0.001	-0.001	19.282	-0.027	-0.027	0.000	0.000	0.000	0.000
38	H	38	ARG	1	0.816	0.880	21.145	-0.080	-0.080	0.000	0.000	0.000	0.000
39	H	39	GLN	0	0.021	0.016	22.257	0.013	0.013	0.000	0.000	0.000	0.000
40	H	40	MET	0	0.006	0.010	24.677	0.013	0.013	0.000	0.000	0.000	0.000
41	H	41	PRO	0	0.017	0.003	27.758	0.004	0.004	0.000	0.000	0.000	0.000
42	H	42	GLY	0	0.025	0.017	28.253	-0.013	-0.013	0.000	0.000	0.000	0.000
43	H	43	LYS	1	0.863	0.935	28.146	-0.119	-0.119	0.000	0.000	0.000	0.000
44	H	44	GLY	0	0.056	0.030	26.128	0.012	0.012	0.000	0.000	0.000	0.000
45	H	45	LEU	0	0.001	0.003	20.086	0.008	0.008	0.000	0.000	0.000	0.000
46	H	46	GLU	-1	-0.757	-0.853	24.056	0.086	0.086	0.000	0.000	0.000	0.000
47	H	47	TRP	0	-0.004	-0.011	20.820	0.018	0.018	0.000	0.000	0.000	0.000
48	H	48	MET	0	-0.033	0.000	22.941	-0.005	-0.005	0.000	0.000	0.000	0.000
49	H	49	GLY	0	0.036	0.018	23.387	-0.008	-0.008	0.000	0.000	0.000	0.000
50	H	50	ILE	0	-0.073	-0.028	19.473	0.012	0.012	0.000	0.000	0.000	0.000
51	H	51	ILE	0	0.010	0.000	19.404	0.007	0.007	0.000	0.000	0.000	0.000
52	H	52	TYR	0	0.010	0.006	17.650	-0.017	-0.017	0.000	0.000	0.000	0.000
53	H	52	PRO	0	-0.007	-0.008	16.352	0.016	0.016	0.000	0.000	0.000	0.000
54	H	53	GLY	0	0.022	0.023	19.109	0.004	0.004	0.000	0.000	0.000	0.000
55	H	54	ASP	-1	-0.904	-0.958	20.122	-0.092	-0.092	0.000	0.000	0.000	0.000
56	H	55	SER	0	-0.048	-0.017	22.764	0.020	0.020	0.000	0.000	0.000	0.000
57	H	56	ASP	-1	-0.786	-0.876	24.186	-0.042	-0.042	0.000	0.000	0.000	0.000
58	H	57	THR	0	-0.032	-0.026	23.966	0.000	0.000	0.000	0.000	0.000	0.000
59	H	58	LYS	1	0.792	0.889	25.094	0.050	0.050	0.000	0.000	0.000	0.000
60	H	59	TYR	0	0.074	0.033	25.358	0.008	0.008	0.000	0.000	0.000	0.000
61	H	60	SER	0	0.025	0.019	27.662	-0.008	-0.008	0.000	0.000	0.000	0.000
62	H	61	PRO	0	0.036	0.004	29.249	0.005	0.005	0.000	0.000	0.000	0.000
63	H	62	SER	0	-0.021	-0.009	31.373	-0.001	-0.001	0.000	0.000	0.000	0.000
64	H	63	PHE	0	0.001	-0.015	28.649	0.008	0.008	0.000	0.000	0.000	0.000
65	H	64	GLN	0	0.030	0.018	30.736	0.001	0.001	0.000	0.000	0.000	0.000
66	H	65	GLY	0	-0.009	-0.002	31.897	-0.001	-0.001	0.000	0.000	0.000	0.000
67	H	66	GLN	0	-0.069	-0.021	31.821	0.006	0.006	0.000	0.000	0.000	0.000
68	H	67	VAL	0	-0.050	-0.021	27.268	0.009	0.009	0.000	0.000	0.000	0.000
69	H	68	ILE	0	-0.025	-0.008	27.372	-0.011	-0.011	0.000	0.000	0.000	0.000
70	H	69	ILE	0	0.010	0.007	21.745	0.018	0.018	0.000	0.000	0.000	0.000
71	H	70	SER	0	-0.008	-0.015	22.973	-0.010	-0.010	0.000	0.000	0.000	0.000
72	H	71	ALA	0	-0.020	-0.028	19.157	0.013	0.013	0.000	0.000	0.000	0.000
73	H	72	ASP	-1	-0.812	-0.878	19.559	0.023	0.023	0.000	0.000	0.000	0.000
74	H	73	LYS	1	0.878	0.917	17.318	0.112	0.112	0.000	0.000	0.000	0.000
75	H	74	SER	0	-0.053	-0.032	17.321	-0.025	-0.025	0.000	0.000	0.000	0.000
76	H	75	ILE	0	0.026	0.017	16.735	0.007	0.007	0.000	0.000	0.000	0.000
77	H	76	ASN	0	-0.039	-0.011	10.982	0.085	0.085	0.000	0.000	0.000	0.000
78	H	77	THR	0	0.002	-0.006	13.835	0.085	0.085	0.000	0.000	0.000	0.000
79	H	78	ALA	0	0.030	0.020	16.167	-0.041	-0.041	0.000	0.000	0.000	0.000
80	H	79	TYR	0	0.019	-0.021	17.979	0.068	0.068	0.000	0.000	0.000	0.000
81	H	80	LEU	0	0.026	0.021	20.846	-0.025	-0.025	0.000	0.000	0.000	0.000
82	H	81	GLN	0	-0.006	-0.004	23.250	0.015	0.015	0.000	0.000	0.000	0.000
83	H	82	TRP	0	0.080	0.030	24.574	-0.008	-0.008	0.000	0.000	0.000	0.000
84	H	82	SER	0	0.019	-0.003	30.175	0.006	0.006	0.000	0.000	0.000	0.000
85	H	82	SER	0	0.003	-0.006	33.596	-0.002	-0.002	0.000	0.000	0.000	0.000
86	H	82	LEU	0	-0.040	0.000	29.310	-0.003	-0.003	0.000	0.000	0.000	0.000
87	H	83	LYS	1	0.898	0.934	33.152	-0.096	-0.096	0.000	0.000	0.000	0.000
88	H	84	ALA	0	0.066	0.023	33.657	0.007	0.007	0.000	0.000	0.000	0.000
89	H	85	SER	0	-0.009	-0.020	33.636	0.005	0.005	0.000	0.000	0.000	0.000
90	H	86	ASP	-1	-0.820	-0.886	29.859	0.105	0.105	0.000	0.000	0.000	0.000
91	H	87	THR	0	0.007	0.025	28.687	0.017	0.017	0.000	0.000	0.000	0.000
92	H	88	ALA	0	-0.035	-0.017	25.983	-0.011	-0.011	0.000	0.000	0.000	0.000
93	H	89	ILE	0	-0.006	0.010	20.312	0.016	0.016	0.000	0.000	0.000	0.000
94	H	90	TYR	0	-0.019	-0.037	21.148	-0.036	-0.036	0.000	0.000	0.000	0.000
95	H	91	TYR	0	0.020	-0.001	16.327	0.061	0.061	0.000	0.000	0.000	0.000
96	H	92	CYS	0	-0.046	-0.019	15.006	-0.064	-0.064	0.000	0.000	0.000	0.000
97	H	93	ALA	0	0.055	0.012	13.123	0.075	0.075	0.000	0.000	0.000	0.000
98	H	94	ARG	1	0.823	0.889	7.729	0.787	0.787	0.000	0.000	0.000	0.000
99	H	95	GLN	0	0.001	0.010	12.973	0.023	0.023	0.000	0.000	0.000	0.000
100	H	96	ASN	0	-0.010	-0.010	10.996	-0.014	-0.014	0.000	0.000	0.000	0.000
101	H	97	HIS	1	0.846	0.902	14.156	0.384	0.384	0.000	0.000	0.000	0.000
102	H	98	TYR	0	0.003	-0.003	11.683	-0.019	-0.019	0.000	0.000	0.000	0.000
103	H	99	GLY	0	0.029	0.013	17.602	0.029	0.029	0.000	0.000	0.000	0.000
104	H	100	SER	0	-0.002	0.001	19.592	-0.018	-0.018	0.000	0.000	0.000	0.000
105	H	100	GLY	0	0.014	-0.017	21.615	0.015	0.015	0.000	0.000	0.000	0.000
106	H	100	SER	0	-0.054	-0.001	23.874	-0.009	-0.009	0.000	0.000	0.000	0.000
107	H	100	TYR	0	0.004	-0.001	23.795	-0.005	-0.005	0.000	0.000	0.000	0.000
108	H	100	PHE	0	0.009	-0.004	25.806	0.005	0.005	0.000	0.000	0.000	0.000
109	H	100	TYR	0	0.034	0.013	28.523	0.009	0.009	0.000	0.000	0.000	0.000
110	H	100	ARG	1	0.948	0.969	26.062	0.092	0.092	0.000	0.000	0.000	0.000
111	H	100	THR	0	0.045	0.032	24.427	0.007	0.007	0.000	0.000	0.000	0.000
112	H	100	ALA	0	-0.017	-0.007	25.016	-0.005	-0.005	0.000	0.000	0.000	0.000
113	H	100	TYR	0	-0.032	-0.012	20.513	-0.004	-0.004	0.000	0.000	0.000	0.000
114	H	100	TYR	0	0.028	0.024	20.158	0.013	0.013	0.000	0.000	0.000	0.000
115	H	100	TYR	0	-0.001	-0.016	18.186	-0.032	-0.032	0.000	0.000	0.000	0.000
116	H	100	ALA	0	-0.020	-0.010	15.695	0.026	0.026	0.000	0.000	0.000	0.000
117	H	100	MET	0	-0.046	-0.012	14.810	-0.020	-0.020	0.000	0.000	0.000	0.000
118	H	101	ASP	-1	-0.736	-0.826	10.086	-0.421	-0.421	0.000	0.000	0.000	0.000
119	H	102	VAL	0	-0.010	0.002	6.593	0.031	0.031	0.000	0.000	0.000	0.000
120	H	103	TRP	0	0.005	-0.027	9.640	-0.052	-0.052	0.000	0.000	0.000	0.000
121	H	104	GLY	0	0.027	0.019	10.034	0.193	0.193	0.000	0.000	0.000	0.000
122	H	105	GLN	0	-0.032	-0.017	11.860	-0.021	-0.021	0.000	0.000	0.000	0.000
123	H	106	GLY	0	-0.009	0.010	13.373	-0.069	-0.069	0.000	0.000	0.000	0.000
124	H	107	THR	0	-0.073	-0.040	16.848	0.054	0.054	0.000	0.000	0.000	0.000
125	H	108	THR	0	-0.011	-0.010	19.732	-0.025	-0.025	0.000	0.000	0.000	0.000
126	H	109	VAL	0	0.021	0.019	23.103	0.011	0.011	0.000	0.000	0.000	0.000
127	H	110	THR	0	-0.011	-0.013	26.090	-0.014	-0.014	0.000	0.000	0.000	0.000
128	H	111	VAL	0	0.009	0.004	29.619	0.000	0.000	0.000	0.000	0.000	0.000
129	H	112	SER	0	-0.001	-0.003	32.723	-0.012	-0.012	0.000	0.000	0.000	0.000
130	H	113	SER	0	0.045	0.012	35.423	0.005	0.005	0.000	0.000	0.000	0.000
131	H	114	ALA	0	0.011	0.027	35.617	-0.002	-0.002	0.000	0.000	0.000	0.000
132	H	115	SER	0	0.003	-0.001	35.751	0.001	0.001	0.000	0.000	0.000	0.000
133	H	116	THR	0	-0.006	-0.014	29.689	-0.003	-0.003	0.000	0.000	0.000	0.000
134	H	117	LYS	1	0.817	0.911	32.137	-0.175	-0.175	0.000	0.000	0.000	0.000
135	H	118	GLY	0	0.085	0.051	29.792	0.010	0.010	0.000	0.000	0.000	0.000
136	H	119	PRO	0	-0.063	-0.018	27.908	-0.017	-0.017	0.000	0.000	0.000	0.000
137	H	120	SER	0	0.014	0.009	31.185	0.002	0.002	0.000	0.000	0.000	0.000
138	H	121	VAL	0	0.000	-0.003	28.982	0.000	0.000	0.000	0.000	0.000	0.000
139	H	122	PHE	0	0.008	-0.004	32.273	-0.005	-0.005	0.000	0.000	0.000	0.000
140	H	123	PRO	0	0.017	0.014	33.134	0.006	0.006	0.000	0.000	0.000	0.000
141	H	124	LEU	0	-0.032	-0.016	32.761	-0.009	-0.009	0.000	0.000	0.000	0.000
142	H	125	ALA	0	-0.002	-0.009	34.656	0.001	0.001	0.000	0.000	0.000	0.000
143	H	126	PRO	0	0.045	0.040	34.632	-0.005	-0.005	0.000	0.000	0.000	0.000
144	H	127	SER	0	0.019	-0.009	37.265	-0.003	-0.003	0.000	0.000	0.000	0.000
145	H	128	SER	0	0.022	-0.003	40.541	0.001	0.001	0.000	0.000	0.000	0.000
146	H	129	LYS	1	0.963	0.979	41.892	-0.053	-0.053	0.000	0.000	0.000	0.000
147	H	130	SER	0	-0.028	0.009	40.111	-0.003	-0.003	0.000	0.000	0.000	0.000
148	H	131	THR	0	-0.032	-0.018	38.961	0.005	0.005	0.000	0.000	0.000	0.000
149	H	132	SER	0	0.022	0.011	37.961	-0.003	-0.003	0.000	0.000	0.000	0.000
150	H	133	GLY	0	0.022	0.014	38.289	0.002	0.002	0.000	0.000	0.000	0.000
151	H	134	GLY	0	0.033	0.028	38.099	-0.001	-0.001	0.000	0.000	0.000	0.000
152	H	135	THR	0	-0.056	-0.014	33.799	0.003	0.003	0.000	0.000	0.000	0.000
153	H	136	ALA	0	0.050	0.017	34.282	-0.003	-0.003	0.000	0.000	0.000	0.000
154	H	137	ALA	0	0.006	0.006	32.546	0.004	0.004	0.000	0.000	0.000	0.000
155	H	138	LEU	0	-0.006	0.016	29.209	-0.005	-0.005	0.000	0.000	0.000	0.000
156	H	139	GLY	0	0.052	0.002	29.910	0.008	0.008	0.000	0.000	0.000	0.000
157	H	140	CYS	0	-0.080	0.001	24.481	0.011	0.011	0.000	0.000	0.000	0.000
158	H	141	LEU	0	0.036	0.044	30.453	0.007	0.007	0.000	0.000	0.000	0.000
159	H	142	VAL	0	-0.004	-0.007	27.755	0.005	0.005	0.000	0.000	0.000	0.000
160	H	143	LYS	1	0.879	0.910	31.092	-0.131	-0.131	0.000	0.000	0.000	0.000
161	H	144	ASP	-1	-0.793	-0.862	33.799	0.139	0.139	0.000	0.000	0.000	0.000
162	H	145	TYR	0	-0.022	-0.022	28.134	-0.003	-0.003	0.000	0.000	0.000	0.000
163	H	146	PHE	0	0.032	0.018	31.381	-0.007	-0.007	0.000	0.000	0.000	0.000
164	H	147	PRO	0	0.026	0.022	27.461	-0.001	-0.001	0.000	0.000	0.000	0.000
165	H	148	GLU	-1	-0.764	-0.870	26.383	0.275	0.275	0.000	0.000	0.000	0.000
166	H	149	PRO	0	-0.059	-0.027	21.692	0.001	0.001	0.000	0.000	0.000	0.000
167	H	150	VAL	0	0.004	-0.010	23.853	0.017	0.017	0.000	0.000	0.000	0.000
168	H	151	THR	0	-0.030	-0.022	18.600	0.003	0.003	0.000	0.000	0.000	0.000
169	H	152	VAL	0	-0.013	-0.014	21.400	-0.013	-0.013	0.000	0.000	0.000	0.000
170	H	153	SER	0	-0.006	0.008	18.607	0.034	0.034	0.000	0.000	0.000	0.000
171	H	154	TRP	0	0.020	0.006	20.404	-0.035	-0.035	0.000	0.000	0.000	0.000
172	H	155	ASN	0	-0.004	-0.019	20.246	0.022	0.022	0.000	0.000	0.000	0.000
173	H	156	SER	0	-0.017	-0.018	18.006	-0.008	-0.008	0.000	0.000	0.000	0.000
174	H	157	GLY	0	0.009	0.011	15.712	0.073	0.073	0.000	0.000	0.000	0.000
175	H	158	ALA	0	-0.039	-0.010	16.453	-0.019	-0.019	0.000	0.000	0.000	0.000
176	H	159	LEU	0	-0.031	-0.007	18.036	-0.042	-0.042	0.000	0.000	0.000	0.000
177	H	160	THR	0	0.020	-0.003	16.658	0.015	0.015	0.000	0.000	0.000	0.000
178	H	161	SER	0	0.030	0.009	20.066	-0.007	-0.007	0.000	0.000	0.000	0.000
179	H	162	GLY	0	0.053	0.024	22.398	0.001	0.001	0.000	0.000	0.000	0.000
180	H	163	VAL	0	-0.053	-0.013	22.339	-0.002	-0.002	0.000	0.000	0.000	0.000
181	H	164	HIS	0	0.003	0.011	24.424	0.007	0.007	0.000	0.000	0.000	0.000
182	H	165	THR	0	-0.008	-0.014	23.610	-0.006	-0.006	0.000	0.000	0.000	0.000
183	H	166	PHE	0	-0.012	0.012	26.302	0.003	0.003	0.000	0.000	0.000	0.000
184	H	167	PRO	0	0.034	-0.001	27.730	0.015	0.015	0.000	0.000	0.000	0.000
185	H	168	ALA	0	-0.020	0.011	28.470	-0.011	-0.011	0.000	0.000	0.000	0.000
186	H	169	VAL	0	-0.014	-0.009	30.208	-0.008	-0.008	0.000	0.000	0.000	0.000
187	H	170	LEU	0	-0.033	-0.016	33.977	0.004	0.004	0.000	0.000	0.000	0.000
188	H	171	GLN	0	-0.013	-0.015	35.718	-0.013	-0.013	0.000	0.000	0.000	0.000
189	H	172	SER	0	0.037	0.006	38.791	0.002	0.002	0.000	0.000	0.000	0.000
190	H	173	SER	0	-0.008	-0.001	39.506	-0.003	-0.003	0.000	0.000	0.000	0.000
191	H	174	GLY	0	0.024	0.017	38.802	0.000	0.000	0.000	0.000	0.000	0.000
192	H	175	LEU	0	-0.047	-0.017	35.421	0.009	0.009	0.000	0.000	0.000	0.000
193	H	176	TYR	0	0.016	0.006	31.354	-0.006	-0.006	0.000	0.000	0.000	0.000
194	H	177	SER	0	-0.066	-0.051	32.446	-0.004	-0.004	0.000	0.000	0.000	0.000
195	H	178	LEU	0	0.049	0.036	26.294	-0.002	-0.002	0.000	0.000	0.000	0.000
196	H	179	SER	0	0.004	-0.017	30.255	-0.010	-0.010	0.000	0.000	0.000	0.000
197	H	180	SER	0	-0.004	0.006	25.323	0.006	0.006	0.000	0.000	0.000	0.000
198	H	181	VAL	0	0.018	-0.010	27.777	-0.010	-0.010	0.000	0.000	0.000	0.000
199	H	182	VAL	0	0.016	0.010	25.674	0.011	0.011	0.000	0.000	0.000	0.000
200	H	183	THR	0	-0.004	0.002	28.071	-0.009	-0.009	0.000	0.000	0.000	0.000
201	H	184	VAL	0	-0.006	-0.006	28.531	0.003	0.003	0.000	0.000	0.000	0.000
202	H	185	PRO	0	0.042	0.022	29.949	-0.005	-0.005	0.000	0.000	0.000	0.000
203	H	186	SER	0	-0.001	-0.031	32.959	0.002	0.002	0.000	0.000	0.000	0.000
204	H	187	SER	0	0.008	0.002	34.819	0.004	0.004	0.000	0.000	0.000	0.000
205	H	188	SER	0	0.026	0.012	30.908	-0.001	-0.001	0.000	0.000	0.000	0.000
206	H	189	LEU	0	-0.037	-0.019	32.901	0.008	0.008	0.000	0.000	0.000	0.000
207	H	190	GLY	0	0.008	0.007	34.424	-0.006	-0.006	0.000	0.000	0.000	0.000
208	H	191	THR	0	-0.062	-0.031	33.880	0.000	0.000	0.000	0.000	0.000	0.000
209	H	192	GLN	0	-0.017	0.003	28.398	0.004	0.004	0.000	0.000	0.000	0.000
210	H	193	THR	0	-0.011	0.000	27.132	0.004	0.004	0.000	0.000	0.000	0.000
211	H	194	TYR	0	0.049	0.032	26.846	0.007	0.007	0.000	0.000	0.000	0.000
212	H	195	ILE	0	-0.005	-0.018	25.119	-0.008	-0.008	0.000	0.000	0.000	0.000
213	H	197	ASN	0	0.012	-0.018	21.346	0.002	0.002	0.000	0.000	0.000	0.000
214	H	198	VAL	0	0.011	0.005	22.542	0.027	0.027	0.000	0.000	0.000	0.000
215	H	199	ASN	0	-0.016	-0.015	20.360	0.007	0.007	0.000	0.000	0.000	0.000
216	H	200	HIS	0	0.014	0.002	23.013	0.001	0.001	0.000	0.000	0.000	0.000
217	H	201	LYS	1	1.005	1.003	18.245	-0.558	-0.558	0.000	0.000	0.000	0.000
218	H	202	PRO	0	0.001	0.009	22.555	-0.002	-0.002	0.000	0.000	0.000	0.000
219	H	203	SER	0	-0.017	-0.026	25.653	-0.021	-0.021	0.000	0.000	0.000	0.000
220	H	204	ASN	0	-0.055	-0.023	23.785	0.015	0.015	0.000	0.000	0.000	0.000
221	H	205	THR	0	0.013	0.016	25.016	-0.005	-0.005	0.000	0.000	0.000	0.000
222	H	206	LYS	1	0.846	0.905	20.543	-0.361	-0.361	0.000	0.000	0.000	0.000
223	H	207	VAL	0	-0.024	-0.010	25.107	-0.025	-0.025	0.000	0.000	0.000	0.000
224	H	208	ASP	-1	-0.768	-0.858	24.011	0.341	0.341	0.000	0.000	0.000	0.000
225	H	209	LYS	1	0.862	0.916	27.173	-0.198	-0.198	0.000	0.000	0.000	0.000
226	H	210	LYS	1	0.891	0.938	28.933	-0.118	-0.118	0.000	0.000	0.000	0.000
227	H	211	VAL	0	-0.070	-0.032	30.097	-0.007	-0.007	0.000	0.000	0.000	0.000
228	H	212	GLU	-1	-0.794	-0.893	32.211	0.111	0.111	0.000	0.000	0.000	0.000
229	H	213	PRO	0	0.002	-0.002	35.041	0.000	0.000	0.000	0.000	0.000	0.000
230	H	214	LYS	1	0.944	0.988	38.187	-0.096	-0.096	0.000	0.000	0.000	0.000

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