FMO DATABASE

FMODB ID: QY4MY

Calculation Name: 4RIS-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RIS

Chain ID: H

ChEMBL ID:

UniProt ID: Q70966

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	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	226
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2302305.855304
FMO2-HF: Nuclear repulsion	2215850.279365
FMO2-HF: Total energy	-86455.575939
FMO2-MP2: Total energy	-86707.299516

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:GLU)

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

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.
-64.613	-62.126	0.07	-0.957	-1.602	0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.934 / q_NPA : -0.978

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	-0.019	-0.014	3.222	-6.744	-4.797	0.030	-0.725	-1.253	0.003
4	H	4	LEU	0	-0.017	0.005	5.971	-1.245	-1.245	0.000	0.000	0.000	0.000
5	H	5	VAL	0	-0.001	-0.006	8.338	-0.608	-0.608	0.000	0.000	0.000	0.000
6	H	6	GLN	0	0.001	-0.017	11.033	-0.355	-0.355	0.000	0.000	0.000	0.000
7	H	7	SER	0	0.018	0.026	14.826	0.185	0.185	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.018	0.005	17.396	-0.088	-0.088	0.000	0.000	0.000	0.000
9	H	9	ALA	0	-0.018	-0.008	19.496	-0.193	-0.193	0.000	0.000	0.000	0.000
10	H	10	GLU	-1	-0.903	-0.957	22.546	11.512	11.512	0.000	0.000	0.000	0.000
11	H	11	VAL	0	-0.041	-0.023	25.653	-0.184	-0.184	0.000	0.000	0.000	0.000
12	H	12	LYS	1	0.929	0.964	28.664	-9.924	-9.924	0.000	0.000	0.000	0.000
13	H	13	LYS	1	0.931	0.971	31.774	-8.313	-8.313	0.000	0.000	0.000	0.000
14	H	14	PRO	0	-0.044	-0.033	35.028	0.113	0.113	0.000	0.000	0.000	0.000
15	H	15	GLY	0	-0.009	0.010	36.471	-0.195	-0.195	0.000	0.000	0.000	0.000
16	H	16	GLU	-1	-0.889	-0.925	33.155	8.841	8.841	0.000	0.000	0.000	0.000
17	H	17	SER	0	-0.008	0.005	31.743	0.143	0.143	0.000	0.000	0.000	0.000
18	H	18	LEU	0	-0.010	-0.012	25.578	0.011	0.011	0.000	0.000	0.000	0.000
19	H	19	LYS	1	0.912	0.957	23.337	-12.213	-12.213	0.000	0.000	0.000	0.000
20	H	20	ILE	0	0.021	0.034	20.799	0.149	0.149	0.000	0.000	0.000	0.000
21	H	21	SER	0	-0.003	-0.026	17.571	0.219	0.219	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.032	0.006	14.622	0.221	0.221	0.000	0.000	0.000	0.000
23	H	23	LYS	1	0.962	0.999	9.649	-24.286	-24.286	0.000	0.000	0.000	0.000
24	H	24	GLY	0	0.052	0.022	9.333	0.929	0.929	0.000	0.000	0.000	0.000
25	H	25	SER	0	-0.100	-0.059	5.525	-0.204	-0.204	0.000	0.000	0.000	0.000
26	H	26	GLY	0	0.121	0.051	3.232	0.751	1.038	0.041	-0.215	-0.113	0.001
27	H	27	TYR	0	-0.019	-0.009	3.919	1.779	2.032	-0.001	-0.017	-0.236	0.000
28	H	28	SER	0	0.010	0.011	7.400	-2.204	-2.204	0.000	0.000	0.000	0.000
29	H	29	PHE	0	0.070	0.025	11.052	-1.247	-1.247	0.000	0.000	0.000	0.000
30	H	30	THR	0	-0.001	-0.016	12.505	-0.887	-0.887	0.000	0.000	0.000	0.000
31	H	31	SER	0	-0.045	-0.016	13.915	-0.865	-0.865	0.000	0.000	0.000	0.000
32	H	32	TYR	0	-0.028	-0.010	11.086	1.009	1.009	0.000	0.000	0.000	0.000
33	H	33	TRP	0	-0.011	-0.001	15.277	-0.139	-0.139	0.000	0.000	0.000	0.000
34	H	34	ILE	0	0.000	0.002	13.454	1.107	1.107	0.000	0.000	0.000	0.000
35	H	35	GLY	0	-0.028	-0.011	17.160	-1.051	-1.051	0.000	0.000	0.000	0.000
36	H	36	TRP	0	0.025	0.000	18.271	0.719	0.719	0.000	0.000	0.000	0.000
37	H	37	VAL	0	-0.011	-0.017	20.308	-0.624	-0.624	0.000	0.000	0.000	0.000
38	H	38	ARG	1	0.879	0.926	21.945	-9.737	-9.737	0.000	0.000	0.000	0.000
39	H	39	GLN	0	-0.005	-0.001	23.050	0.267	0.267	0.000	0.000	0.000	0.000
40	H	40	MET	0	-0.027	-0.005	25.485	-0.097	-0.097	0.000	0.000	0.000	0.000
41	H	41	PRO	0	0.022	0.002	28.353	0.100	0.100	0.000	0.000	0.000	0.000
42	H	42	GLY	0	0.006	0.009	28.708	-0.328	-0.328	0.000	0.000	0.000	0.000
43	H	43	LYS	1	0.914	0.964	29.189	-8.982	-8.982	0.000	0.000	0.000	0.000
44	H	44	GLY	0	0.040	0.021	27.374	0.308	0.308	0.000	0.000	0.000	0.000
45	H	45	LEU	0	-0.005	-0.006	21.863	-0.008	-0.008	0.000	0.000	0.000	0.000
46	H	46	GLU	-1	-0.803	-0.887	25.454	9.557	9.557	0.000	0.000	0.000	0.000
47	H	47	TRP	0	0.013	0.006	22.390	0.156	0.156	0.000	0.000	0.000	0.000
48	H	48	MET	0	-0.045	0.001	24.495	-0.302	-0.302	0.000	0.000	0.000	0.000
49	H	49	GLY	0	0.063	0.012	24.227	-0.528	-0.528	0.000	0.000	0.000	0.000
50	H	50	ILE	0	-0.095	-0.037	19.969	0.541	0.541	0.000	0.000	0.000	0.000
51	H	51	ILE	0	0.006	0.004	19.796	-0.529	-0.529	0.000	0.000	0.000	0.000
52	H	52	TYR	0	0.053	0.037	18.477	1.312	1.312	0.000	0.000	0.000	0.000
53	H	52	PRO	0	0.008	-0.002	15.902	-0.708	-0.708	0.000	0.000	0.000	0.000
54	H	53	GLY	0	-0.021	-0.009	18.932	-0.140	-0.140	0.000	0.000	0.000	0.000
55	H	54	ASP	-1	-0.878	-0.957	20.180	12.695	12.695	0.000	0.000	0.000	0.000
56	H	55	SER	0	-0.054	-0.021	22.467	-0.488	-0.488	0.000	0.000	0.000	0.000
57	H	56	ASP	-1	-0.808	-0.871	23.874	10.944	10.944	0.000	0.000	0.000	0.000
58	H	57	THR	0	-0.019	-0.030	24.204	0.691	0.691	0.000	0.000	0.000	0.000
59	H	58	ARG	1	0.824	0.915	25.907	-11.681	-11.681	0.000	0.000	0.000	0.000
60	H	59	TYR	0	0.066	0.030	26.622	0.456	0.456	0.000	0.000	0.000	0.000
61	H	60	SER	0	0.008	0.005	28.583	-0.372	-0.372	0.000	0.000	0.000	0.000
62	H	61	PRO	0	0.020	-0.002	30.203	-0.058	-0.058	0.000	0.000	0.000	0.000
63	H	62	SER	0	-0.005	0.003	32.050	-0.187	-0.187	0.000	0.000	0.000	0.000
64	H	63	PHE	0	0.008	-0.009	29.135	-0.052	-0.052	0.000	0.000	0.000	0.000
65	H	64	GLN	0	0.011	0.005	31.618	0.170	0.170	0.000	0.000	0.000	0.000
66	H	65	GLY	0	0.006	0.006	32.925	-0.276	-0.276	0.000	0.000	0.000	0.000
67	H	66	GLN	0	-0.094	-0.036	32.410	-0.238	-0.238	0.000	0.000	0.000	0.000
68	H	67	VAL	0	-0.040	-0.013	27.408	0.054	0.054	0.000	0.000	0.000	0.000
69	H	68	THR	0	-0.041	-0.022	27.906	-0.183	-0.183	0.000	0.000	0.000	0.000
70	H	69	ILE	0	0.003	0.005	22.582	0.298	0.298	0.000	0.000	0.000	0.000
71	H	70	SER	0	-0.016	-0.003	23.108	-0.161	-0.161	0.000	0.000	0.000	0.000
72	H	71	ALA	0	0.029	-0.008	18.835	0.605	0.605	0.000	0.000	0.000	0.000
73	H	72	ASP	-1	-0.861	-0.923	18.595	13.855	13.855	0.000	0.000	0.000	0.000
74	H	73	LYS	1	0.947	0.971	16.659	-13.502	-13.502	0.000	0.000	0.000	0.000
75	H	74	SER	0	-0.057	-0.018	15.845	0.931	0.931	0.000	0.000	0.000	0.000
76	H	75	ILE	0	0.009	0.003	15.311	0.844	0.844	0.000	0.000	0.000	0.000
77	H	76	SER	0	-0.064	-0.039	11.325	1.672	1.672	0.000	0.000	0.000	0.000
78	H	77	THR	0	-0.028	-0.006	12.751	1.129	1.129	0.000	0.000	0.000	0.000
79	H	78	ALA	0	0.018	0.020	15.426	-0.798	-0.798	0.000	0.000	0.000	0.000
80	H	79	TYR	0	-0.041	-0.050	17.844	0.177	0.177	0.000	0.000	0.000	0.000
81	H	80	LEU	0	0.015	0.027	20.925	-0.210	-0.210	0.000	0.000	0.000	0.000
82	H	81	GLN	0	0.001	-0.006	23.740	0.168	0.168	0.000	0.000	0.000	0.000
83	H	82	TRP	0	0.085	0.042	25.564	-0.080	-0.080	0.000	0.000	0.000	0.000
84	H	82	SER	0	0.007	-0.016	30.428	0.067	0.067	0.000	0.000	0.000	0.000
85	H	82	SER	0	-0.017	-0.013	33.581	-0.216	-0.216	0.000	0.000	0.000	0.000
86	H	82	LEU	0	-0.010	0.016	29.598	-0.047	-0.047	0.000	0.000	0.000	0.000
87	H	83	LYS	1	0.986	0.993	33.775	-8.585	-8.585	0.000	0.000	0.000	0.000
88	H	84	ALA	0	0.058	0.018	33.901	0.219	0.219	0.000	0.000	0.000	0.000
89	H	85	SER	0	-0.037	-0.025	34.159	0.054	0.054	0.000	0.000	0.000	0.000
90	H	86	ASP	-1	-0.885	-0.945	30.293	9.395	9.395	0.000	0.000	0.000	0.000
91	H	87	THR	0	-0.017	0.001	29.263	0.413	0.413	0.000	0.000	0.000	0.000
92	H	88	ALA	0	-0.039	-0.026	26.507	-0.173	-0.173	0.000	0.000	0.000	0.000
93	H	89	MET	0	-0.020	0.018	20.876	0.254	0.254	0.000	0.000	0.000	0.000
94	H	90	TYR	0	-0.017	-0.036	21.564	-0.168	-0.168	0.000	0.000	0.000	0.000
95	H	91	TYR	0	0.035	0.024	16.565	0.582	0.582	0.000	0.000	0.000	0.000
96	H	93	ALA	0	0.046	0.012	13.696	0.761	0.761	0.000	0.000	0.000	0.000
97	H	94	ARG	1	0.830	0.906	8.294	-29.544	-29.544	0.000	0.000	0.000	0.000
98	H	95	LEU	0	-0.048	-0.010	13.662	-0.003	-0.003	0.000	0.000	0.000	0.000
99	H	96	GLY	0	0.047	0.037	13.069	0.310	0.310	0.000	0.000	0.000	0.000
100	H	97	GLY	0	0.014	-0.001	13.511	-1.547	-1.547	0.000	0.000	0.000	0.000
101	H	98	ARG	1	0.885	0.952	14.634	-14.227	-14.227	0.000	0.000	0.000	0.000
102	H	99	TYR	0	0.012	-0.018	16.586	-1.071	-1.071	0.000	0.000	0.000	0.000
103	H	100	TYR	0	0.019	0.006	18.228	0.289	0.289	0.000	0.000	0.000	0.000
104	H	100	TYR	0	-0.019	0.002	22.337	-0.117	-0.117	0.000	0.000	0.000	0.000
105	H	100	ASP	-1	-0.858	-0.943	24.316	11.933	11.933	0.000	0.000	0.000	0.000
106	H	100	SER	0	-0.037	-0.018	25.727	0.239	0.239	0.000	0.000	0.000	0.000
107	H	100	SER	0	-0.022	-0.012	22.499	0.391	0.391	0.000	0.000	0.000	0.000
108	H	100	GLY	0	-0.006	0.008	21.012	0.777	0.777	0.000	0.000	0.000	0.000
109	H	100	TYR	0	-0.017	-0.015	16.320	0.088	0.088	0.000	0.000	0.000	0.000
110	H	100	TYR	0	0.006	-0.008	18.311	0.761	0.761	0.000	0.000	0.000	0.000
111	H	100	TYR	0	-0.003	-0.001	14.064	-0.661	-0.661	0.000	0.000	0.000	0.000
112	H	100	PHE	0	-0.027	-0.014	15.347	0.679	0.679	0.000	0.000	0.000	0.000
113	H	101	ASP	-1	-0.753	-0.855	10.957	25.114	25.114	0.000	0.000	0.000	0.000
114	H	102	TYR	0	-0.009	0.003	5.954	3.029	3.029	0.000	0.000	0.000	0.000
115	H	103	TRP	0	0.012	-0.001	10.285	-1.853	-1.853	0.000	0.000	0.000	0.000
116	H	104	GLY	0	0.020	0.007	10.694	1.454	1.454	0.000	0.000	0.000	0.000
117	H	105	GLN	0	-0.014	-0.011	12.577	0.356	0.356	0.000	0.000	0.000	0.000
118	H	106	GLY	0	0.008	0.009	13.961	-0.889	-0.889	0.000	0.000	0.000	0.000
119	H	107	THR	0	-0.057	-0.032	17.410	0.322	0.322	0.000	0.000	0.000	0.000
120	H	108	LEU	0	0.006	-0.006	19.985	-0.360	-0.360	0.000	0.000	0.000	0.000
121	H	109	VAL	0	0.017	0.017	23.368	-0.078	-0.078	0.000	0.000	0.000	0.000
122	H	110	THR	0	-0.004	-0.003	26.238	-0.255	-0.255	0.000	0.000	0.000	0.000
123	H	111	VAL	0	-0.012	-0.007	29.560	-0.077	-0.077	0.000	0.000	0.000	0.000
124	H	112	SER	0	-0.002	-0.020	32.607	-0.262	-0.262	0.000	0.000	0.000	0.000
125	H	113	SER	0	0.022	0.007	35.882	0.087	0.087	0.000	0.000	0.000	0.000
126	H	114	ALA	0	-0.017	0.008	37.465	-0.164	-0.164	0.000	0.000	0.000	0.000
127	H	115	SER	0	0.008	-0.006	37.115	0.187	0.187	0.000	0.000	0.000	0.000
128	H	116	THR	0	-0.035	-0.025	34.662	0.010	0.010	0.000	0.000	0.000	0.000
129	H	117	LYS	1	0.833	0.898	37.038	-7.213	-7.213	0.000	0.000	0.000	0.000
130	H	118	GLY	0	0.059	0.042	38.896	0.148	0.148	0.000	0.000	0.000	0.000
131	H	119	PRO	0	-0.047	-0.012	39.271	-0.140	-0.140	0.000	0.000	0.000	0.000
132	H	120	SER	0	-0.006	0.010	42.062	-0.148	-0.148	0.000	0.000	0.000	0.000
133	H	121	VAL	0	0.023	-0.012	43.528	0.114	0.114	0.000	0.000	0.000	0.000
134	H	122	PHE	0	-0.015	-0.009	46.106	-0.183	-0.183	0.000	0.000	0.000	0.000
135	H	123	PRO	0	-0.032	-0.008	47.872	0.108	0.108	0.000	0.000	0.000	0.000
136	H	124	LEU	0	-0.018	-0.003	45.775	-0.072	-0.072	0.000	0.000	0.000	0.000
137	H	125	ALA	0	0.006	0.003	49.860	0.050	0.050	0.000	0.000	0.000	0.000
138	H	126	PRO	0	0.050	0.056	52.364	-0.033	-0.033	0.000	0.000	0.000	0.000
139	H	127	SER	0	0.001	-0.028	54.274	-0.073	-0.073	0.000	0.000	0.000	0.000
140	H	128	SER	0	-0.024	-0.057	57.957	0.007	0.007	0.000	0.000	0.000	0.000
141	H	129	LYS	1	0.920	0.954	60.340	-4.881	-4.881	0.000	0.000	0.000	0.000
142	H	130	SER	0	-0.035	0.011	57.523	-0.020	-0.020	0.000	0.000	0.000	0.000
143	H	131	THR	0	0.068	0.028	59.200	-0.008	-0.008	0.000	0.000	0.000	0.000
144	H	132	SER	0	0.024	0.004	59.001	0.091	0.091	0.000	0.000	0.000	0.000
145	H	133	GLY	0	0.010	0.009	58.441	-0.045	-0.045	0.000	0.000	0.000	0.000
146	H	134	GLY	0	0.022	0.021	56.023	0.042	0.042	0.000	0.000	0.000	0.000
147	H	135	THR	0	-0.064	-0.018	50.818	0.078	0.078	0.000	0.000	0.000	0.000
148	H	136	ALA	0	0.008	-0.003	52.200	-0.074	-0.074	0.000	0.000	0.000	0.000
149	H	137	ALA	0	0.018	0.020	48.146	0.107	0.107	0.000	0.000	0.000	0.000
150	H	138	LEU	0	-0.020	-0.008	48.066	-0.134	-0.134	0.000	0.000	0.000	0.000
151	H	139	GLY	0	0.070	-0.003	45.856	0.161	0.161	0.000	0.000	0.000	0.000
152	H	140	CYS	0	-0.082	-0.009	43.328	-0.051	-0.051	0.000	0.000	0.000	0.000
153	H	141	LEU	0	0.012	0.009	43.500	0.124	0.124	0.000	0.000	0.000	0.000
154	H	142	VAL	0	-0.016	-0.017	39.665	-0.124	-0.124	0.000	0.000	0.000	0.000
155	H	143	LYS	1	0.992	0.992	41.470	-6.259	-6.259	0.000	0.000	0.000	0.000
156	H	144	ASP	-1	-0.847	-0.924	41.861	6.771	6.771	0.000	0.000	0.000	0.000
157	H	145	TYR	0	0.021	0.026	34.793	-0.007	-0.007	0.000	0.000	0.000	0.000
158	H	146	PHE	0	0.040	0.028	33.550	0.114	0.114	0.000	0.000	0.000	0.000
159	H	147	PRO	0	0.022	0.018	31.138	-0.170	-0.170	0.000	0.000	0.000	0.000
160	H	148	GLU	-1	-0.883	-0.947	30.441	9.238	9.238	0.000	0.000	0.000	0.000
161	H	149	PRO	0	0.005	-0.003	28.714	0.140	0.140	0.000	0.000	0.000	0.000
162	H	150	VAL	0	-0.010	-0.026	31.582	-0.142	-0.142	0.000	0.000	0.000	0.000
163	H	151	THR	0	-0.036	-0.016	32.855	0.224	0.224	0.000	0.000	0.000	0.000
164	H	152	VAL	0	-0.017	-0.014	34.743	-0.211	-0.211	0.000	0.000	0.000	0.000
165	H	153	SER	0	-0.017	-0.008	37.194	0.199	0.199	0.000	0.000	0.000	0.000
166	H	154	TRP	0	-0.004	0.006	39.479	-0.246	-0.246	0.000	0.000	0.000	0.000
167	H	155	ASN	0	0.031	0.007	42.990	0.040	0.040	0.000	0.000	0.000	0.000
168	H	156	SER	0	-0.018	-0.015	42.159	-0.014	-0.014	0.000	0.000	0.000	0.000
169	H	157	GLY	0	0.002	0.006	40.122	0.087	0.087	0.000	0.000	0.000	0.000
170	H	158	ALA	0	-0.031	-0.005	40.894	0.064	0.064	0.000	0.000	0.000	0.000
171	H	159	LEU	0	-0.022	-0.006	43.096	-0.132	-0.132	0.000	0.000	0.000	0.000
172	H	160	THR	0	0.008	-0.006	39.018	0.063	0.063	0.000	0.000	0.000	0.000
173	H	161	SER	0	0.015	-0.001	40.173	0.174	0.174	0.000	0.000	0.000	0.000
174	H	162	GLY	0	0.033	0.020	41.125	-0.137	-0.137	0.000	0.000	0.000	0.000
175	H	163	VAL	0	-0.017	0.001	39.060	-0.130	-0.130	0.000	0.000	0.000	0.000
176	H	164	HIS	0	-0.006	0.004	35.073	0.355	0.355	0.000	0.000	0.000	0.000
177	H	165	THR	0	-0.001	-0.014	35.680	-0.307	-0.307	0.000	0.000	0.000	0.000
178	H	166	PHE	0	-0.043	-0.013	35.296	0.213	0.213	0.000	0.000	0.000	0.000
179	H	167	PRO	0	0.056	0.015	32.439	0.017	0.017	0.000	0.000	0.000	0.000
180	H	168	ALA	0	-0.009	0.011	33.740	-0.273	-0.273	0.000	0.000	0.000	0.000
181	H	169	VAL	0	-0.002	0.010	35.204	0.104	0.104	0.000	0.000	0.000	0.000
182	H	170	LEU	0	-0.014	0.001	35.240	-0.024	-0.024	0.000	0.000	0.000	0.000
183	H	171	GLN	0	0.001	0.040	37.556	-0.166	-0.166	0.000	0.000	0.000	0.000
184	H	172	SER	0	0.032	0.010	40.260	0.121	0.121	0.000	0.000	0.000	0.000
185	H	173	SER	0	0.008	0.000	42.235	0.038	0.038	0.000	0.000	0.000	0.000
186	H	174	GLY	0	-0.024	-0.012	38.323	0.040	0.040	0.000	0.000	0.000	0.000
187	H	175	LEU	0	-0.046	-0.020	37.460	0.184	0.184	0.000	0.000	0.000	0.000
188	H	176	TYR	0	0.031	0.009	32.230	-0.026	-0.026	0.000	0.000	0.000	0.000
189	H	177	SER	0	-0.017	-0.064	38.193	-0.176	-0.176	0.000	0.000	0.000	0.000
190	H	178	LEU	0	-0.018	0.006	35.448	0.114	0.114	0.000	0.000	0.000	0.000
191	H	179	SER	0	0.024	0.009	39.417	-0.268	-0.268	0.000	0.000	0.000	0.000
192	H	180	SER	0	-0.008	0.006	39.420	0.152	0.152	0.000	0.000	0.000	0.000
193	H	181	VAL	0	-0.007	-0.009	41.082	-0.199	-0.199	0.000	0.000	0.000	0.000
194	H	182	VAL	0	0.035	0.016	42.410	0.161	0.161	0.000	0.000	0.000	0.000
195	H	183	THR	0	-0.006	-0.001	44.790	-0.182	-0.182	0.000	0.000	0.000	0.000
196	H	184	VAL	0	0.002	0.006	47.262	0.067	0.067	0.000	0.000	0.000	0.000
197	H	185	PRO	0	0.045	0.027	49.948	-0.076	-0.076	0.000	0.000	0.000	0.000
198	H	186	SER	0	0.055	-0.006	53.208	0.000	0.000	0.000	0.000	0.000	0.000
199	H	187	SER	0	-0.056	-0.029	56.133	-0.018	-0.018	0.000	0.000	0.000	0.000
200	H	188	SER	0	0.018	0.017	54.564	-0.034	-0.034	0.000	0.000	0.000	0.000
201	H	189	LEU	0	0.004	-0.008	53.714	0.025	0.025	0.000	0.000	0.000	0.000
202	H	190	GLY	0	-0.029	-0.005	56.607	0.004	0.004	0.000	0.000	0.000	0.000
203	H	191	THR	0	-0.057	-0.028	57.949	-0.044	-0.044	0.000	0.000	0.000	0.000
204	H	192	GLN	0	-0.014	-0.001	52.364	0.103	0.103	0.000	0.000	0.000	0.000
205	H	193	THR	0	0.007	0.026	51.367	-0.055	-0.055	0.000	0.000	0.000	0.000
206	H	194	TYR	0	0.037	0.013	48.334	0.131	0.131	0.000	0.000	0.000	0.000
207	H	195	ILE	0	0.006	-0.009	46.521	-0.082	-0.082	0.000	0.000	0.000	0.000
208	H	197	ASN	0	0.012	-0.008	40.797	-0.031	-0.031	0.000	0.000	0.000	0.000
209	H	198	VAL	0	0.002	-0.001	39.295	0.200	0.200	0.000	0.000	0.000	0.000
210	H	199	ASN	0	0.008	-0.012	34.696	-0.169	-0.169	0.000	0.000	0.000	0.000
211	H	200	HIS	0	0.040	0.035	34.761	0.034	0.034	0.000	0.000	0.000	0.000
212	H	201	LYS	1	1.015	1.000	27.786	-10.180	-10.180	0.000	0.000	0.000	0.000
213	H	202	PRO	0	-0.016	0.001	31.304	-0.065	-0.065	0.000	0.000	0.000	0.000
214	H	203	SER	0	-0.025	-0.029	33.503	-0.125	-0.125	0.000	0.000	0.000	0.000
215	H	204	ASN	0	-0.049	-0.019	35.645	-0.106	-0.106	0.000	0.000	0.000	0.000
216	H	205	THR	0	0.023	0.022	37.721	-0.269	-0.269	0.000	0.000	0.000	0.000
217	H	206	LYS	1	0.970	0.971	38.837	-7.150	-7.150	0.000	0.000	0.000	0.000
218	H	207	VAL	0	-0.032	-0.008	41.016	-0.168	-0.168	0.000	0.000	0.000	0.000
219	H	208	ASP	-1	-0.827	-0.895	43.451	6.959	6.959	0.000	0.000	0.000	0.000
220	H	209	LYS	1	0.900	0.950	45.938	-6.128	-6.128	0.000	0.000	0.000	0.000
221	H	210	ARG	1	0.871	0.912	48.147	-5.535	-5.535	0.000	0.000	0.000	0.000
222	H	211	VAL	0	-0.038	-0.022	48.394	-0.060	-0.060	0.000	0.000	0.000	0.000
223	H	212	GLU	-1	-0.878	-0.927	51.554	5.412	5.412	0.000	0.000	0.000	0.000
224	H	213	PRO	0	0.023	0.007	55.160	0.016	0.016	0.000	0.000	0.000	0.000
225	H	214	LYS	1	1.001	1.008	56.514	-5.469	-5.469	0.000	0.000	0.000	0.000
226	H	215	SER	0	0.018	0.037	59.345	-0.053	-0.053	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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