FMO DATABASE

FMODB ID: V5611

Calculation Name: 5U3J-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5U3J

Chain ID: H

ChEMBL ID:

UniProt ID: V9QIE5

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	234
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2395464.645813
FMO2-HF: Nuclear repulsion	2306601.69315
FMO2-HF: Total energy	-88862.952662
FMO2-MP2: Total energy	-89121.953947

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.
-51.408	-49.717	-0.009	-0.578	-1.104	0.002

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 : -0.943 / q_NPA : -0.977

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	-0.045	-0.013	3.825	-2.940	-1.368	-0.007	-0.537	-1.028	0.002
4	H	4	LEU	0	0.012	-0.010	5.607	-1.872	-1.872	0.000	0.000	0.000	0.000
5	H	5	VAL	0	-0.007	-0.004	8.745	-0.123	-0.123	0.000	0.000	0.000	0.000
6	H	6	GLU	-1	-0.753	-0.873	11.188	18.401	18.401	0.000	0.000	0.000	0.000
7	H	7	SER	0	-0.042	-0.039	14.890	0.242	0.242	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.024	0.005	17.655	-0.329	-0.329	0.000	0.000	0.000	0.000
9	H	9	GLY	0	-0.032	-0.003	20.739	-0.567	-0.567	0.000	0.000	0.000	0.000
10	H	10	GLY	0	0.032	0.005	22.579	0.118	0.118	0.000	0.000	0.000	0.000
11	H	11	LEU	0	-0.051	-0.013	25.698	-0.157	-0.157	0.000	0.000	0.000	0.000
12	H	12	VAL	0	0.015	0.008	29.463	-0.061	-0.061	0.000	0.000	0.000	0.000
13	H	13	LYS	1	0.972	0.987	31.652	-8.121	-8.121	0.000	0.000	0.000	0.000
14	H	14	PRO	0	0.022	-0.004	34.727	0.143	0.143	0.000	0.000	0.000	0.000
15	H	15	GLY	0	-0.008	-0.001	36.033	-0.183	-0.183	0.000	0.000	0.000	0.000
16	H	16	GLY	0	-0.020	0.000	34.372	-0.052	-0.052	0.000	0.000	0.000	0.000
17	H	17	SER	0	-0.044	-0.038	31.352	0.102	0.102	0.000	0.000	0.000	0.000
18	H	18	LEU	0	0.005	-0.009	25.465	-0.032	-0.032	0.000	0.000	0.000	0.000
19	H	19	ARG	1	0.915	0.969	23.331	-11.235	-11.235	0.000	0.000	0.000	0.000
20	H	20	LEU	0	-0.013	0.009	20.146	0.193	0.193	0.000	0.000	0.000	0.000
21	H	21	SER	0	-0.032	-0.025	18.049	-0.167	-0.167	0.000	0.000	0.000	0.000
22	H	22	CYS	0	0.060	0.052	12.903	0.418	0.418	0.000	0.000	0.000	0.000
23	H	23	ALA	0	-0.009	0.026	11.070	-0.639	-0.639	0.000	0.000	0.000	0.000
24	H	24	ALA	0	0.011	-0.007	9.336	1.085	1.085	0.000	0.000	0.000	0.000
25	H	25	SER	0	-0.004	-0.006	4.958	1.682	1.682	0.000	0.000	0.000	0.000
26	H	26	GLY	0	0.083	0.031	4.700	1.338	1.348	-0.001	-0.033	0.023	0.000
27	H	27	PHE	0	0.004	-0.005	5.357	-0.676	-0.567	-0.001	-0.008	-0.099	0.000
28	H	28	THR	0	0.016	0.010	8.862	-0.183	-0.183	0.000	0.000	0.000	0.000
29	H	29	PHE	0	0.059	0.053	12.090	-1.261	-1.261	0.000	0.000	0.000	0.000
30	H	30	SER	0	0.035	0.010	13.544	-0.739	-0.739	0.000	0.000	0.000	0.000
31	H	31	ASN	0	-0.106	-0.060	16.105	-1.762	-1.762	0.000	0.000	0.000	0.000
32	H	32	THR	0	0.046	0.018	13.905	0.113	0.113	0.000	0.000	0.000	0.000
33	H	33	TRP	0	-0.050	-0.020	16.683	-0.569	-0.569	0.000	0.000	0.000	0.000
34	H	34	MET	0	-0.009	0.034	13.582	0.914	0.914	0.000	0.000	0.000	0.000
35	H	35	SER	0	0.034	-0.015	17.801	-1.284	-1.284	0.000	0.000	0.000	0.000
36	H	36	TRP	0	-0.005	-0.006	17.938	0.810	0.810	0.000	0.000	0.000	0.000
37	H	37	VAL	0	0.015	0.000	19.331	-0.708	-0.708	0.000	0.000	0.000	0.000
38	H	38	ARG	1	0.787	0.910	20.159	-9.897	-9.897	0.000	0.000	0.000	0.000
39	H	39	GLN	0	0.012	0.003	21.252	0.379	0.379	0.000	0.000	0.000	0.000
40	H	40	ALA	0	0.032	0.027	23.795	0.098	0.098	0.000	0.000	0.000	0.000
41	H	41	PRO	0	0.010	-0.006	26.364	0.162	0.162	0.000	0.000	0.000	0.000
42	H	42	GLY	0	0.004	-0.004	26.984	-0.360	-0.360	0.000	0.000	0.000	0.000
43	H	43	LYS	1	0.914	0.970	27.695	-9.409	-9.409	0.000	0.000	0.000	0.000
44	H	44	GLY	0	0.041	0.015	25.928	0.360	0.360	0.000	0.000	0.000	0.000
45	H	45	LEU	0	-0.009	-0.005	20.727	-0.045	-0.045	0.000	0.000	0.000	0.000
46	H	46	GLU	-1	-0.826	-0.908	24.095	9.698	9.698	0.000	0.000	0.000	0.000
47	H	47	TRP	0	-0.022	-0.018	22.470	0.002	0.002	0.000	0.000	0.000	0.000
48	H	48	VAL	0	-0.028	-0.008	23.562	-0.497	-0.497	0.000	0.000	0.000	0.000
49	H	49	GLY	0	0.053	-0.006	23.780	-0.601	-0.601	0.000	0.000	0.000	0.000
50	H	50	ARG	1	0.807	0.967	22.303	-10.837	-10.837	0.000	0.000	0.000	0.000
51	H	51	ILE	0	-0.047	-0.023	20.863	-0.598	-0.598	0.000	0.000	0.000	0.000
52	H	52	SER	0	0.024	0.029	21.679	0.437	0.437	0.000	0.000	0.000	0.000
53	H	52	ARG	1	0.917	0.965	19.694	-13.262	-13.262	0.000	0.000	0.000	0.000
54	H	52	ASN	0	0.076	0.024	21.715	-0.784	-0.784	0.000	0.000	0.000	0.000
55	H	52	LYS	1	0.906	0.962	23.280	-12.085	-12.085	0.000	0.000	0.000	0.000
56	H	53	ASP	-1	-0.793	-0.917	24.376	11.754	11.754	0.000	0.000	0.000	0.000
57	H	54	GLY	0	-0.025	-0.010	26.712	-0.401	-0.401	0.000	0.000	0.000	0.000
58	H	55	ALA	0	-0.029	-0.001	24.901	-0.162	-0.162	0.000	0.000	0.000	0.000
59	H	56	LYS	1	0.940	0.973	25.848	-9.539	-9.539	0.000	0.000	0.000	0.000
60	H	57	THR	0	0.012	0.008	25.762	0.334	0.334	0.000	0.000	0.000	0.000
61	H	58	GLU	-1	-0.884	-0.927	27.049	9.894	9.894	0.000	0.000	0.000	0.000
62	H	59	TYR	0	0.030	0.008	27.017	0.440	0.440	0.000	0.000	0.000	0.000
63	H	60	ALA	0	0.055	0.030	28.329	-0.317	-0.317	0.000	0.000	0.000	0.000
64	H	61	ALA	0	-0.011	-0.020	30.065	-0.115	-0.115	0.000	0.000	0.000	0.000
65	H	62	PRO	0	0.012	0.013	30.858	-0.153	-0.153	0.000	0.000	0.000	0.000
66	H	63	VAL	0	0.013	0.000	28.165	-0.122	-0.122	0.000	0.000	0.000	0.000
67	H	64	ARG	1	0.915	0.967	31.434	-8.936	-8.936	0.000	0.000	0.000	0.000
68	H	65	GLY	0	0.004	0.007	33.061	-0.240	-0.240	0.000	0.000	0.000	0.000
69	H	66	ARG	1	0.732	0.849	31.910	-9.182	-9.182	0.000	0.000	0.000	0.000
70	H	67	PHE	0	-0.012	-0.008	26.959	0.123	0.123	0.000	0.000	0.000	0.000
71	H	68	THR	0	-0.009	-0.006	27.613	-0.270	-0.270	0.000	0.000	0.000	0.000
72	H	69	ILE	0	-0.007	0.012	22.247	0.231	0.231	0.000	0.000	0.000	0.000
73	H	70	SER	0	-0.007	-0.003	22.982	-0.221	-0.221	0.000	0.000	0.000	0.000
74	H	71	ARG	1	0.798	0.892	17.181	-14.662	-14.662	0.000	0.000	0.000	0.000
75	H	72	ASP	-1	-0.870	-0.944	18.569	12.986	12.986	0.000	0.000	0.000	0.000
76	H	73	ASP	-1	-0.817	-0.940	16.683	15.509	15.509	0.000	0.000	0.000	0.000
77	H	74	SER	0	-0.048	0.002	16.399	0.677	0.677	0.000	0.000	0.000	0.000
78	H	75	ARG	1	0.898	0.946	14.896	-15.260	-15.260	0.000	0.000	0.000	0.000
79	H	76	ASP	-1	-0.864	-0.920	11.330	21.289	21.289	0.000	0.000	0.000	0.000
80	H	77	THR	0	-0.063	-0.034	12.817	0.798	0.798	0.000	0.000	0.000	0.000
81	H	78	LEU	0	-0.008	-0.001	15.476	-0.921	-0.921	0.000	0.000	0.000	0.000
82	H	79	TYR	0	-0.002	-0.014	17.724	0.248	0.248	0.000	0.000	0.000	0.000
83	H	80	LEU	0	0.010	0.003	20.846	-0.224	-0.224	0.000	0.000	0.000	0.000
84	H	81	GLN	0	0.013	0.005	23.403	0.210	0.210	0.000	0.000	0.000	0.000
85	H	82	MET	0	-0.011	-0.001	25.978	-0.236	-0.236	0.000	0.000	0.000	0.000
86	H	82	THR	0	-0.005	-0.018	28.694	-0.194	-0.194	0.000	0.000	0.000	0.000
87	H	82	SER	0	0.024	0.011	32.435	-0.087	-0.087	0.000	0.000	0.000	0.000
88	H	82	LEU	0	-0.029	-0.004	29.141	-0.029	-0.029	0.000	0.000	0.000	0.000
89	H	83	LYS	1	1.000	1.002	33.014	-8.537	-8.537	0.000	0.000	0.000	0.000
90	H	84	ILE	0	0.059	0.021	32.786	0.264	0.264	0.000	0.000	0.000	0.000
91	H	85	GLU	-1	-0.919	-0.974	32.516	8.519	8.519	0.000	0.000	0.000	0.000
92	H	86	ASP	-1	-0.777	-0.831	29.029	9.664	9.664	0.000	0.000	0.000	0.000
93	H	87	SER	0	-0.006	0.029	27.643	0.465	0.465	0.000	0.000	0.000	0.000
94	H	88	GLY	0	0.020	0.000	25.367	-0.163	-0.163	0.000	0.000	0.000	0.000
95	H	89	ARG	1	0.834	0.929	16.226	-15.427	-15.427	0.000	0.000	0.000	0.000
96	H	90	TYR	0	-0.021	-0.054	20.379	-0.188	-0.188	0.000	0.000	0.000	0.000
97	H	91	PHE	0	-0.019	-0.021	15.142	0.381	0.381	0.000	0.000	0.000	0.000
98	H	92	CYS	0	-0.085	-0.066	14.160	-0.868	-0.868	0.000	0.000	0.000	0.000
99	H	93	THR	0	0.011	-0.002	14.138	0.907	0.907	0.000	0.000	0.000	0.000
100	H	94	ALA	0	0.034	0.017	12.455	-0.709	-0.709	0.000	0.000	0.000	0.000
101	H	95	ASP	-1	-0.776	-0.872	14.396	15.406	15.406	0.000	0.000	0.000	0.000
102	H	96	LEU	0	-0.016	0.002	14.071	0.347	0.347	0.000	0.000	0.000	0.000
103	H	97	GLY	0	-0.038	-0.021	18.099	-0.617	-0.617	0.000	0.000	0.000	0.000
104	H	98	GLU	-1	-0.912	-0.945	21.128	13.732	13.732	0.000	0.000	0.000	0.000
105	H	99	PRO	0	-0.009	-0.023	23.236	-0.535	-0.535	0.000	0.000	0.000	0.000
106	H	100	VAL	0	0.028	0.030	26.593	0.093	0.093	0.000	0.000	0.000	0.000
107	H	100	VAL	0	-0.010	-0.004	28.312	-0.171	-0.171	0.000	0.000	0.000	0.000
108	H	100	SER	0	-0.010	-0.011	31.099	-0.344	-0.344	0.000	0.000	0.000	0.000
109	H	100	ARG	1	0.987	0.991	33.364	-8.468	-8.468	0.000	0.000	0.000	0.000
110	H	100	PHE	0	0.061	0.035	35.176	0.098	0.098	0.000	0.000	0.000	0.000
111	H	100	PHE	0	-0.021	-0.026	37.027	0.072	0.072	0.000	0.000	0.000	0.000
112	H	100	GLU	-1	-0.931	-0.950	34.014	8.690	8.690	0.000	0.000	0.000	0.000
113	H	100	TRP	0	-0.035	-0.018	32.939	0.247	0.247	0.000	0.000	0.000	0.000
114	H	100	GLY	0	-0.001	0.006	31.752	-0.231	-0.231	0.000	0.000	0.000	0.000
115	H	100	SER	0	-0.077	-0.034	30.535	0.274	0.274	0.000	0.000	0.000	0.000
116	H	100	TYR	0	-0.017	-0.028	25.214	0.217	0.217	0.000	0.000	0.000	0.000
117	H	100	TYR	0	-0.004	0.002	24.298	-0.307	-0.307	0.000	0.000	0.000	0.000
118	H	100	TYR	0	-0.088	-0.111	20.585	0.326	0.326	0.000	0.000	0.000	0.000
119	H	100	TYR	0	-0.023	-0.007	16.281	-0.712	-0.712	0.000	0.000	0.000	0.000
120	H	100	MET	0	-0.034	-0.018	17.127	0.317	0.317	0.000	0.000	0.000	0.000
121	H	101	ASP	-1	-0.890	-0.939	12.120	21.225	21.225	0.000	0.000	0.000	0.000
122	H	102	LEU	0	0.012	0.021	7.486	1.026	1.026	0.000	0.000	0.000	0.000
123	H	103	TRP	0	0.006	-0.017	10.921	-1.847	-1.847	0.000	0.000	0.000	0.000
124	H	104	GLY	0	0.059	0.042	10.063	2.054	2.054	0.000	0.000	0.000	0.000
125	H	105	LYS	1	0.929	0.954	9.293	-25.399	-25.399	0.000	0.000	0.000	0.000
126	H	106	GLY	0	0.019	0.021	12.693	-1.276	-1.276	0.000	0.000	0.000	0.000
127	H	107	THR	0	-0.032	-0.017	15.842	0.141	0.141	0.000	0.000	0.000	0.000
128	H	108	THR	0	-0.057	-0.030	18.612	-0.262	-0.262	0.000	0.000	0.000	0.000
129	H	109	VAL	0	-0.003	0.004	22.165	-0.051	-0.051	0.000	0.000	0.000	0.000
130	H	110	THR	0	-0.058	-0.039	25.237	-0.109	-0.109	0.000	0.000	0.000	0.000
131	H	111	VAL	0	0.046	0.023	28.728	-0.087	-0.087	0.000	0.000	0.000	0.000
132	H	112	SER	0	0.020	0.001	31.915	-0.253	-0.253	0.000	0.000	0.000	0.000
133	H	113	SER	0	0.002	-0.014	34.986	0.123	0.123	0.000	0.000	0.000	0.000
134	H	114	ALA	0	-0.032	0.009	36.672	-0.192	-0.192	0.000	0.000	0.000	0.000
135	H	115	SER	0	-0.013	-0.012	37.203	0.136	0.136	0.000	0.000	0.000	0.000
136	H	116	THR	0	-0.039	-0.026	35.852	-0.008	-0.008	0.000	0.000	0.000	0.000
137	H	117	LYS	1	0.903	0.965	37.632	-7.320	-7.320	0.000	0.000	0.000	0.000
138	H	118	GLY	0	0.039	0.027	38.881	0.176	0.176	0.000	0.000	0.000	0.000
139	H	119	PRO	0	-0.040	-0.017	38.735	-0.130	-0.130	0.000	0.000	0.000	0.000
140	H	120	SER	0	-0.020	-0.013	41.197	-0.127	-0.127	0.000	0.000	0.000	0.000
141	H	121	VAL	0	-0.026	-0.003	43.281	0.011	0.011	0.000	0.000	0.000	0.000
142	H	122	PHE	0	0.007	-0.004	44.660	-0.193	-0.193	0.000	0.000	0.000	0.000
143	H	123	PRO	0	-0.002	-0.019	46.347	0.129	0.129	0.000	0.000	0.000	0.000
144	H	124	LEU	0	-0.049	0.003	44.153	-0.040	-0.040	0.000	0.000	0.000	0.000
145	H	125	ALA	0	0.002	-0.001	48.388	0.032	0.032	0.000	0.000	0.000	0.000
146	H	126	PRO	0	0.033	0.038	50.636	-0.020	-0.020	0.000	0.000	0.000	0.000
147	H	127	SER	0	0.052	0.004	52.350	-0.130	-0.130	0.000	0.000	0.000	0.000
148	H	128	SER	0	0.050	0.019	55.140	0.077	0.077	0.000	0.000	0.000	0.000
149	H	129	LYS	1	0.916	0.958	54.973	-5.349	-5.349	0.000	0.000	0.000	0.000
150	H	130	SER	0	-0.033	-0.020	50.486	0.124	0.124	0.000	0.000	0.000	0.000
151	H	131	THR	0	-0.012	0.007	51.333	0.123	0.123	0.000	0.000	0.000	0.000
152	H	132	SER	0	-0.020	-0.007	50.914	-0.059	-0.059	0.000	0.000	0.000	0.000
153	H	133	GLY	0	0.027	0.013	52.700	0.064	0.064	0.000	0.000	0.000	0.000
154	H	134	GLY	0	0.029	0.019	53.958	-0.079	-0.079	0.000	0.000	0.000	0.000
155	H	135	THR	0	-0.059	-0.040	47.949	0.113	0.113	0.000	0.000	0.000	0.000
156	H	136	ALA	0	-0.014	0.008	50.855	-0.056	-0.056	0.000	0.000	0.000	0.000
157	H	137	ALA	0	0.019	0.007	46.751	0.150	0.150	0.000	0.000	0.000	0.000
158	H	138	LEU	0	0.017	0.015	45.988	-0.152	-0.152	0.000	0.000	0.000	0.000
159	H	139	GLY	0	0.054	0.000	44.200	0.194	0.194	0.000	0.000	0.000	0.000
160	H	140	CYS	0	-0.105	-0.013	41.798	-0.079	-0.079	0.000	0.000	0.000	0.000
161	H	141	LEU	0	0.017	0.012	42.092	0.173	0.173	0.000	0.000	0.000	0.000
162	H	142	VAL	0	0.002	0.006	38.280	-0.135	-0.135	0.000	0.000	0.000	0.000
163	H	143	LYS	1	0.961	0.970	39.969	-6.752	-6.752	0.000	0.000	0.000	0.000
164	H	144	ASP	-1	-0.844	-0.929	41.154	6.942	6.942	0.000	0.000	0.000	0.000
165	H	145	TYR	0	0.002	0.007	34.066	-0.058	-0.058	0.000	0.000	0.000	0.000
166	H	146	PHE	0	0.059	0.027	33.401	0.140	0.140	0.000	0.000	0.000	0.000
167	H	147	PRO	0	-0.005	-0.004	30.807	-0.140	-0.140	0.000	0.000	0.000	0.000
168	H	148	GLU	-1	-0.816	-0.927	28.575	9.532	9.532	0.000	0.000	0.000	0.000
169	H	149	PRO	0	-0.027	-0.004	28.257	-0.106	-0.106	0.000	0.000	0.000	0.000
170	H	150	VAL	0	0.031	0.000	30.244	-0.243	-0.243	0.000	0.000	0.000	0.000
171	H	151	THR	0	-0.079	-0.021	30.832	0.200	0.200	0.000	0.000	0.000	0.000
172	H	152	VAL	0	0.021	-0.013	33.482	-0.241	-0.241	0.000	0.000	0.000	0.000
173	H	153	SER	0	-0.018	0.004	35.698	0.158	0.158	0.000	0.000	0.000	0.000
174	H	154	TRP	0	0.058	0.011	37.834	-0.279	-0.279	0.000	0.000	0.000	0.000
175	H	155	ASN	0	0.033	0.021	41.279	0.017	0.017	0.000	0.000	0.000	0.000
176	H	156	SER	0	-0.023	-0.030	40.708	0.009	0.009	0.000	0.000	0.000	0.000
177	H	157	GLY	0	-0.037	-0.021	38.137	0.171	0.171	0.000	0.000	0.000	0.000
178	H	158	ALA	0	-0.016	0.010	38.698	0.095	0.095	0.000	0.000	0.000	0.000
179	H	159	LEU	0	-0.031	-0.010	41.121	-0.008	-0.008	0.000	0.000	0.000	0.000
180	H	160	THR	0	0.022	-0.007	36.098	0.078	0.078	0.000	0.000	0.000	0.000
181	H	161	SER	0	-0.004	0.003	37.435	0.168	0.168	0.000	0.000	0.000	0.000
182	H	162	GLY	0	0.045	0.023	39.242	-0.167	-0.167	0.000	0.000	0.000	0.000
183	H	163	VAL	0	-0.028	-0.015	36.768	-0.147	-0.147	0.000	0.000	0.000	0.000
184	H	164	HIS	0	0.016	0.008	36.394	0.352	0.352	0.000	0.000	0.000	0.000
185	H	165	THR	0	-0.005	-0.017	34.079	-0.327	-0.327	0.000	0.000	0.000	0.000
186	H	166	PHE	0	-0.022	0.000	33.850	0.262	0.262	0.000	0.000	0.000	0.000
187	H	167	PRO	0	0.018	-0.005	30.732	0.027	0.027	0.000	0.000	0.000	0.000
188	H	168	ALA	0	-0.005	0.021	32.070	-0.318	-0.318	0.000	0.000	0.000	0.000
189	H	169	VAL	0	-0.012	-0.005	33.188	0.148	0.148	0.000	0.000	0.000	0.000
190	H	170	LEU	0	-0.033	-0.008	33.478	-0.100	-0.100	0.000	0.000	0.000	0.000
191	H	171	GLN	0	-0.022	-0.017	35.991	-0.236	-0.236	0.000	0.000	0.000	0.000
192	H	172	SER	0	0.034	0.009	39.306	0.039	0.039	0.000	0.000	0.000	0.000
193	H	173	SER	0	-0.024	-0.011	41.602	0.035	0.035	0.000	0.000	0.000	0.000
194	H	174	GLY	0	0.017	0.010	37.740	-0.011	-0.011	0.000	0.000	0.000	0.000
195	H	175	LEU	0	-0.066	-0.023	37.002	0.202	0.202	0.000	0.000	0.000	0.000
196	H	176	TYR	0	0.029	0.005	31.223	-0.031	-0.031	0.000	0.000	0.000	0.000
197	H	177	SER	0	-0.021	-0.021	36.863	-0.268	-0.268	0.000	0.000	0.000	0.000
198	H	178	LEU	0	0.016	0.027	34.330	0.105	0.105	0.000	0.000	0.000	0.000
199	H	179	SER	0	0.002	-0.010	37.859	-0.293	-0.293	0.000	0.000	0.000	0.000
200	H	180	SER	0	-0.025	0.004	38.053	0.143	0.143	0.000	0.000	0.000	0.000
201	H	181	VAL	0	0.050	0.019	39.701	-0.232	-0.232	0.000	0.000	0.000	0.000
202	H	182	VAL	0	0.016	0.004	40.753	0.206	0.206	0.000	0.000	0.000	0.000
203	H	183	THR	0	-0.053	-0.017	43.019	-0.174	-0.174	0.000	0.000	0.000	0.000
204	H	184	VAL	0	0.023	0.010	45.154	0.089	0.089	0.000	0.000	0.000	0.000
205	H	185	PRO	0	0.084	0.050	47.920	-0.084	-0.084	0.000	0.000	0.000	0.000
206	H	186	SER	0	0.006	0.003	51.183	-0.021	-0.021	0.000	0.000	0.000	0.000
207	H	187	SER	0	0.034	0.012	54.251	-0.044	-0.044	0.000	0.000	0.000	0.000
208	H	188	SER	0	-0.019	-0.018	51.750	-0.018	-0.018	0.000	0.000	0.000	0.000
209	H	189	LEU	0	0.001	-0.007	52.400	0.052	0.052	0.000	0.000	0.000	0.000
210	H	190	GLY	0	-0.009	0.000	55.094	-0.094	-0.094	0.000	0.000	0.000	0.000
211	H	191	THR	0	-0.018	0.001	55.182	-0.074	-0.074	0.000	0.000	0.000	0.000
212	H	192	GLN	0	-0.015	-0.009	50.118	0.075	0.075	0.000	0.000	0.000	0.000
213	H	193	THR	0	-0.043	-0.013	50.392	-0.079	-0.079	0.000	0.000	0.000	0.000
214	H	194	TYR	0	0.000	-0.004	46.507	0.165	0.165	0.000	0.000	0.000	0.000
215	H	195	ILE	0	0.023	-0.007	45.024	-0.108	-0.108	0.000	0.000	0.000	0.000
216	H	197	ASN	0	-0.017	-0.029	39.617	-0.050	-0.050	0.000	0.000	0.000	0.000
217	H	198	VAL	0	0.018	0.004	38.294	0.251	0.251	0.000	0.000	0.000	0.000
218	H	199	ASN	0	-0.044	-0.032	35.070	-0.153	-0.153	0.000	0.000	0.000	0.000
219	H	200	HIS	0	0.044	0.024	34.289	0.093	0.093	0.000	0.000	0.000	0.000
220	H	201	LYS	1	1.007	0.991	30.038	-10.038	-10.038	0.000	0.000	0.000	0.000
221	H	202	PRO	0	-0.021	-0.002	31.372	-0.080	-0.080	0.000	0.000	0.000	0.000
222	H	203	SER	0	0.022	0.009	33.736	-0.146	-0.146	0.000	0.000	0.000	0.000
223	H	204	ASN	0	-0.065	-0.017	35.121	-0.210	-0.210	0.000	0.000	0.000	0.000
224	H	205	THR	0	0.013	0.007	37.896	-0.225	-0.225	0.000	0.000	0.000	0.000
225	H	206	LYS	1	0.941	0.962	37.555	-7.900	-7.900	0.000	0.000	0.000	0.000
226	H	207	VAL	0	-0.014	-0.011	40.898	-0.201	-0.201	0.000	0.000	0.000	0.000
227	H	208	ASP	-1	-0.798	-0.870	42.563	7.389	7.389	0.000	0.000	0.000	0.000
228	H	209	LYS	1	0.929	0.965	45.127	-6.400	-6.400	0.000	0.000	0.000	0.000
229	H	210	ARG	1	1.007	1.002	46.836	-5.752	-5.752	0.000	0.000	0.000	0.000
230	H	211	VAL	0	-0.062	-0.026	47.299	-0.109	-0.109	0.000	0.000	0.000	0.000
231	H	212	GLU	-1	-0.927	-0.961	50.154	5.646	5.646	0.000	0.000	0.000	0.000
232	H	213	PRO	0	-0.010	-0.021	53.645	0.033	0.033	0.000	0.000	0.000	0.000
233	H	214	LYS	1	0.970	0.998	55.263	-5.652	-5.652	0.000	0.000	0.000	0.000
234	H	215	SER	0	-0.004	-0.004	56.980	-0.003	-0.003	0.000	0.000	0.000	0.000

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