FMO DATABASE

FMODB ID: MV2LZ

Calculation Name: 4X80-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4X80

Chain ID: H

ChEMBL ID:

UniProt ID:

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	221
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2276155.458442
FMO2-HF: Nuclear repulsion	2190814.857953
FMO2-HF: Total energy	-85340.600488
FMO2-MP2: Total energy	-85586.460188

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.
-21.602	-19.281	-0.007	-0.918	-1.397	0.005

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 : -0.972 / q_NPA : -0.995

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	LYS	1	0.847	0.912	3.450	-48.675	-46.537	-0.004	-0.845	-1.290	0.005
4	H	4	LEU	0	-0.003	-0.005	5.392	-2.348	-2.313	-0.001	-0.002	-0.032	0.000
5	H	5	GLU	-1	-0.812	-0.888	8.046	36.440	36.440	0.000	0.000	0.000	0.000
6	H	6	GLU	-1	-0.759	-0.870	10.681	19.949	19.949	0.000	0.000	0.000	0.000
7	H	7	SER	0	-0.024	-0.021	14.441	0.031	0.031	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.008	-0.006	17.264	-0.384	-0.384	0.000	0.000	0.000	0.000
9	H	9	GLY	0	0.003	0.018	20.555	-0.660	-0.660	0.000	0.000	0.000	0.000
10	H	10	GLY	0	0.032	0.004	22.490	0.075	0.075	0.000	0.000	0.000	0.000
11	H	11	LEU	0	-0.034	-0.008	25.765	-0.086	-0.086	0.000	0.000	0.000	0.000
12	H	12	VAL	0	-0.016	0.000	29.480	-0.115	-0.115	0.000	0.000	0.000	0.000
13	H	13	GLN	0	0.020	0.022	31.757	-0.080	-0.080	0.000	0.000	0.000	0.000
14	H	14	PRO	0	0.020	-0.018	34.591	0.129	0.129	0.000	0.000	0.000	0.000
15	H	15	GLY	0	-0.042	-0.013	35.718	-0.200	-0.200	0.000	0.000	0.000	0.000
16	H	16	GLY	0	-0.029	0.001	34.083	-0.070	-0.070	0.000	0.000	0.000	0.000
17	H	17	SER	0	-0.017	-0.046	30.683	-0.046	-0.046	0.000	0.000	0.000	0.000
18	H	18	MET	0	-0.022	-0.001	24.998	0.159	0.159	0.000	0.000	0.000	0.000
19	H	19	LYS	1	0.896	0.971	21.660	-13.690	-13.690	0.000	0.000	0.000	0.000
20	H	20	LEU	0	0.010	0.021	19.780	0.308	0.308	0.000	0.000	0.000	0.000
21	H	21	SER	0	-0.032	-0.044	17.519	-0.601	-0.601	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.056	-0.027	13.327	-0.135	-0.135	0.000	0.000	0.000	0.000
23	H	23	ALA	0	0.005	0.020	11.218	-0.959	-0.959	0.000	0.000	0.000	0.000
24	H	24	ALA	0	0.037	0.016	9.417	1.665	1.665	0.000	0.000	0.000	0.000
25	H	25	SER	0	-0.009	-0.015	5.189	0.493	0.493	0.000	0.000	0.000	0.000
26	H	26	GLY	0	0.051	0.021	3.979	0.910	0.952	-0.001	-0.059	0.018	0.000
27	H	27	PHE	0	-0.043	-0.028	4.691	-0.909	-0.803	-0.001	-0.012	-0.093	0.000
28	H	28	THR	0	0.004	0.008	7.982	0.281	0.281	0.000	0.000	0.000	0.000
29	H	29	SER	0	0.018	-0.010	11.623	-0.663	-0.663	0.000	0.000	0.000	0.000
30	H	30	SER	0	-0.027	-0.018	13.325	-1.119	-1.119	0.000	0.000	0.000	0.000
31	H	31	ASP	-1	-0.877	-0.913	15.188	15.435	15.435	0.000	0.000	0.000	0.000
32	H	32	ALA	0	0.001	0.008	13.790	0.001	0.001	0.000	0.000	0.000	0.000
33	H	33	TRP	0	-0.069	-0.029	15.938	-0.763	-0.763	0.000	0.000	0.000	0.000
34	H	34	MET	0	-0.009	0.004	12.888	0.970	0.970	0.000	0.000	0.000	0.000
35	H	35	ASH	0	-0.001	-0.056	17.164	-1.011	-1.011	0.000	0.000	0.000	0.000
36	H	36	TRP	0	-0.008	0.013	17.298	0.856	0.856	0.000	0.000	0.000	0.000
37	H	37	VAL	0	-0.009	-0.016	19.217	-0.807	-0.807	0.000	0.000	0.000	0.000
38	H	38	ARG	1	0.804	0.909	20.206	-10.276	-10.276	0.000	0.000	0.000	0.000
39	H	39	GLN	0	0.028	0.021	21.294	0.229	0.229	0.000	0.000	0.000	0.000
40	H	40	SER	0	-0.003	-0.020	23.858	0.143	0.143	0.000	0.000	0.000	0.000
41	H	41	PRO	0	-0.007	-0.006	27.062	0.028	0.028	0.000	0.000	0.000	0.000
42	H	42	GLU	-1	-0.875	-0.913	29.453	9.798	9.798	0.000	0.000	0.000	0.000
43	H	43	LYS	1	0.848	0.905	29.589	-9.757	-9.757	0.000	0.000	0.000	0.000
44	H	44	GLY	0	0.021	0.032	27.037	0.042	0.042	0.000	0.000	0.000	0.000
45	H	45	LEU	0	-0.031	-0.028	20.903	0.219	0.219	0.000	0.000	0.000	0.000
46	H	46	GLU	-1	-0.765	-0.861	24.493	9.840	9.840	0.000	0.000	0.000	0.000
47	H	47	TRP	0	0.016	0.011	22.175	0.146	0.146	0.000	0.000	0.000	0.000
48	H	48	VAL	0	-0.015	0.004	23.622	-0.558	-0.558	0.000	0.000	0.000	0.000
49	H	49	ALA	0	0.019	-0.006	23.438	-0.522	-0.522	0.000	0.000	0.000	0.000
50	H	50	GLU	-1	-0.781	-0.816	21.273	13.377	13.377	0.000	0.000	0.000	0.000
51	H	51	ILE	0	-0.049	-0.024	20.219	-0.659	-0.659	0.000	0.000	0.000	0.000
52	H	52	ARG	1	0.867	0.922	20.531	-10.960	-10.960	0.000	0.000	0.000	0.000
53	H	53	ASN	0	0.040	0.007	21.448	0.298	0.298	0.000	0.000	0.000	0.000
54	H	54	DLY	0	0.058	0.045	22.339	-0.651	-0.651	0.000	0.000	0.000	0.000
55	H	55	ALA	0	-0.024	-0.025	24.446	0.105	0.105	0.000	0.000	0.000	0.000
56	H	56	ASN	0	0.014	0.005	25.539	-0.011	-0.011	0.000	0.000	0.000	0.000
57	H	57	ASN	0	-0.011	0.016	25.349	-0.601	-0.601	0.000	0.000	0.000	0.000
58	H	58	HIS	0	0.056	0.035	28.525	-0.139	-0.139	0.000	0.000	0.000	0.000
59	H	59	ALA	0	-0.021	-0.019	25.449	0.166	0.166	0.000	0.000	0.000	0.000
60	H	60	ARG	1	0.879	0.930	25.331	-10.559	-10.559	0.000	0.000	0.000	0.000
61	H	61	HIS	0	-0.008	0.009	26.252	-0.551	-0.551	0.000	0.000	0.000	0.000
62	H	62	TYR	0	0.013	-0.012	26.699	0.531	0.531	0.000	0.000	0.000	0.000
63	H	63	ASN	0	0.005	0.008	28.131	-0.685	-0.685	0.000	0.000	0.000	0.000
64	H	64	GLU	-1	-0.778	-0.887	29.786	8.522	8.522	0.000	0.000	0.000	0.000
65	H	65	SER	0	0.001	0.003	31.566	-0.188	-0.188	0.000	0.000	0.000	0.000
66	H	66	VAL	0	0.005	-0.006	28.165	-0.107	-0.107	0.000	0.000	0.000	0.000
67	H	67	LYS	1	0.847	0.912	31.577	-8.624	-8.624	0.000	0.000	0.000	0.000
68	H	68	GLY	0	-0.026	-0.010	33.410	-0.205	-0.205	0.000	0.000	0.000	0.000
69	H	69	ARG	1	0.724	0.850	31.958	-9.468	-9.468	0.000	0.000	0.000	0.000
70	H	70	PHE	0	0.021	-0.006	26.589	0.187	0.187	0.000	0.000	0.000	0.000
71	H	71	THR	0	-0.059	-0.024	27.129	-0.247	-0.247	0.000	0.000	0.000	0.000
72	H	72	ILE	0	0.001	0.023	20.723	0.296	0.296	0.000	0.000	0.000	0.000
73	H	73	SER	0	-0.038	-0.041	22.465	-0.527	-0.527	0.000	0.000	0.000	0.000
74	H	74	ARG	1	0.832	0.886	17.577	-14.353	-14.353	0.000	0.000	0.000	0.000
75	H	75	ASP	-1	-0.833	-0.895	19.238	13.757	13.757	0.000	0.000	0.000	0.000
76	H	76	ASP	-1	-0.726	-0.862	16.903	16.691	16.691	0.000	0.000	0.000	0.000
77	H	77	SER	0	-0.111	-0.055	16.663	0.680	0.680	0.000	0.000	0.000	0.000
78	H	78	LYS	1	0.896	0.950	16.652	-14.117	-14.117	0.000	0.000	0.000	0.000
79	H	79	SER	0	-0.006	0.021	11.624	1.032	1.032	0.000	0.000	0.000	0.000
80	H	80	SER	0	-0.007	0.006	13.086	1.027	1.027	0.000	0.000	0.000	0.000
81	H	81	VAL	0	-0.003	-0.003	15.321	-1.132	-1.132	0.000	0.000	0.000	0.000
82	H	82	TYR	0	-0.051	-0.057	17.582	0.023	0.023	0.000	0.000	0.000	0.000
83	H	83	LEU	0	0.009	0.004	20.343	-0.380	-0.380	0.000	0.000	0.000	0.000
84	H	84	GLN	0	-0.006	-0.005	22.966	0.107	0.107	0.000	0.000	0.000	0.000
85	H	85	MET	0	-0.008	0.013	24.635	-0.151	-0.151	0.000	0.000	0.000	0.000
86	H	86	ASN	0	0.067	0.041	28.311	0.005	0.005	0.000	0.000	0.000	0.000
87	H	87	SER	0	0.003	-0.007	32.057	0.007	0.007	0.000	0.000	0.000	0.000
88	H	88	LEU	0	-0.005	0.018	28.689	-0.072	-0.072	0.000	0.000	0.000	0.000
89	H	89	ARG	1	0.925	0.946	32.637	-9.026	-9.026	0.000	0.000	0.000	0.000
90	H	90	ALA	0	0.058	0.027	32.478	0.278	0.278	0.000	0.000	0.000	0.000
91	H	91	GLU	-1	-0.851	-0.915	32.103	9.093	9.093	0.000	0.000	0.000	0.000
92	H	92	ASP	-1	-0.781	-0.849	28.898	10.066	10.066	0.000	0.000	0.000	0.000
93	H	93	SER	0	-0.007	-0.004	27.561	0.504	0.504	0.000	0.000	0.000	0.000
94	H	94	GLY	0	0.029	0.015	25.426	-0.180	-0.180	0.000	0.000	0.000	0.000
95	H	95	ILE	0	-0.051	-0.012	18.992	0.099	0.099	0.000	0.000	0.000	0.000
96	H	96	TYR	0	-0.044	-0.057	20.214	-0.209	-0.209	0.000	0.000	0.000	0.000
97	H	97	TYR	0	0.001	-0.019	15.313	0.684	0.684	0.000	0.000	0.000	0.000
98	H	99	THR	0	-0.001	-0.033	13.669	0.954	0.954	0.000	0.000	0.000	0.000
99	H	100	ARG	1	0.825	0.890	8.982	-23.723	-23.723	0.000	0.000	0.000	0.000
100	H	101	THR	0	-0.020	-0.014	14.361	0.219	0.219	0.000	0.000	0.000	0.000
101	H	102	TYR	0	0.004	-0.019	16.431	-0.600	-0.600	0.000	0.000	0.000	0.000
102	H	103	TYR	0	-0.023	0.011	9.919	1.409	1.409	0.000	0.000	0.000	0.000
103	H	104	TYR	0	0.017	-0.022	12.786	-0.185	-0.185	0.000	0.000	0.000	0.000
104	H	105	GLY	0	0.017	0.019	16.997	0.039	0.039	0.000	0.000	0.000	0.000
105	H	106	SER	0	0.005	-0.004	19.786	-0.113	-0.113	0.000	0.000	0.000	0.000
106	H	107	SER	0	-0.035	-0.010	20.766	-0.554	-0.554	0.000	0.000	0.000	0.000
107	H	108	TYR	0	0.022	-0.003	19.858	0.395	0.395	0.000	0.000	0.000	0.000
108	H	109	GLY	0	-0.005	0.000	20.148	-0.504	-0.504	0.000	0.000	0.000	0.000
109	H	110	TYR	0	-0.017	0.002	16.433	-0.525	-0.525	0.000	0.000	0.000	0.000
110	H	111	CYS	0	-0.019	-0.003	15.609	0.112	0.112	0.000	0.000	0.000	0.000
111	H	112	ASP	-1	-0.784	-0.862	11.741	21.135	21.135	0.000	0.000	0.000	0.000
112	H	113	VAL	0	-0.028	-0.002	8.180	1.559	1.559	0.000	0.000	0.000	0.000
113	H	114	TRP	0	-0.014	-0.030	10.454	-2.081	-2.081	0.000	0.000	0.000	0.000
114	H	115	GLY	0	0.045	0.033	10.317	2.193	2.193	0.000	0.000	0.000	0.000
115	H	116	THR	0	-0.052	-0.026	10.701	-0.215	-0.215	0.000	0.000	0.000	0.000
116	H	117	GLY	0	-0.001	-0.006	12.894	-1.330	-1.330	0.000	0.000	0.000	0.000
117	H	118	THR	0	-0.055	-0.029	16.094	0.039	0.039	0.000	0.000	0.000	0.000
118	H	119	THR	0	0.003	-0.007	18.623	-0.226	-0.226	0.000	0.000	0.000	0.000
119	H	120	VAL	0	-0.009	0.005	22.239	-0.151	-0.151	0.000	0.000	0.000	0.000
120	H	121	THR	0	-0.008	-0.008	25.237	-0.187	-0.187	0.000	0.000	0.000	0.000
121	H	122	VAL	0	-0.002	0.003	28.744	-0.104	-0.104	0.000	0.000	0.000	0.000
122	H	123	SER	0	0.019	-0.009	31.831	-0.317	-0.317	0.000	0.000	0.000	0.000
123	H	124	SER	0	0.022	0.010	34.971	0.090	0.090	0.000	0.000	0.000	0.000
124	H	125	DAL	0	0.023	0.012	37.167	-0.207	-0.207	0.000	0.000	0.000	0.000
125	H	126	LYS	1	0.898	0.956	36.324	-7.612	-7.612	0.000	0.000	0.000	0.000
126	H	127	THR	0	0.004	-0.008	32.486	0.017	0.017	0.000	0.000	0.000	0.000
127	H	128	THR	0	-0.043	-0.019	34.721	-0.314	-0.314	0.000	0.000	0.000	0.000
128	H	129	PRO	0	0.019	0.011	34.226	0.245	0.245	0.000	0.000	0.000	0.000
129	H	130	PRO	0	0.011	0.015	32.601	-0.220	-0.220	0.000	0.000	0.000	0.000
130	H	131	SER	0	-0.032	-0.004	35.786	-0.156	-0.156	0.000	0.000	0.000	0.000
131	H	132	VAL	0	-0.001	-0.011	34.369	0.106	0.106	0.000	0.000	0.000	0.000
132	H	133	TYR	0	-0.012	-0.020	37.383	-0.157	-0.157	0.000	0.000	0.000	0.000
133	H	134	PRO	0	-0.007	0.001	39.037	0.173	0.173	0.000	0.000	0.000	0.000
134	H	135	LEU	0	-0.029	-0.015	38.785	-0.203	-0.203	0.000	0.000	0.000	0.000
135	H	136	ALA	0	0.007	0.006	41.092	0.141	0.141	0.000	0.000	0.000	0.000
136	H	137	PRO	0	0.007	-0.002	42.869	-0.108	-0.108	0.000	0.000	0.000	0.000
137	H	138	GLY	0	0.022	0.021	45.786	-0.074	-0.074	0.000	0.000	0.000	0.000
138	H	139	SER	0	0.000	-0.019	49.584	0.013	0.013	0.000	0.000	0.000	0.000
139	H	140	ALA	0	0.011	0.005	52.249	-0.016	-0.016	0.000	0.000	0.000	0.000
140	H	141	ALA	0	-0.032	-0.002	49.180	-0.053	-0.053	0.000	0.000	0.000	0.000
141	H	142	GLN	0	0.015	-0.006	51.288	-0.059	-0.059	0.000	0.000	0.000	0.000
142	H	143	THR	0	-0.056	-0.010	45.903	0.070	0.070	0.000	0.000	0.000	0.000
143	H	144	ASN	0	0.025	0.024	45.263	-0.190	-0.190	0.000	0.000	0.000	0.000
144	H	145	SER	0	0.059	0.028	43.768	0.024	0.024	0.000	0.000	0.000	0.000
145	H	146	MET	0	-0.043	-0.006	37.786	0.201	0.201	0.000	0.000	0.000	0.000
146	H	147	VAL	0	0.016	0.002	40.434	-0.200	-0.200	0.000	0.000	0.000	0.000
147	H	148	THR	0	0.014	0.014	37.454	0.278	0.278	0.000	0.000	0.000	0.000
148	H	149	LEU	0	-0.005	0.014	37.492	-0.225	-0.225	0.000	0.000	0.000	0.000
149	H	150	GLY	0	0.044	-0.002	36.265	0.186	0.186	0.000	0.000	0.000	0.000
150	H	151	CYS	0	-0.076	0.006	31.723	0.088	0.088	0.000	0.000	0.000	0.000
151	H	152	LEU	0	-0.001	0.003	35.945	0.105	0.105	0.000	0.000	0.000	0.000
152	H	153	VAL	0	0.014	0.008	32.302	-0.133	-0.133	0.000	0.000	0.000	0.000
153	H	154	LYS	1	0.875	0.910	35.512	-7.714	-7.714	0.000	0.000	0.000	0.000
154	H	155	GLY	0	0.015	0.016	37.997	-0.016	-0.016	0.000	0.000	0.000	0.000
155	H	156	TYR	0	0.005	-0.024	30.337	-0.155	-0.155	0.000	0.000	0.000	0.000
156	H	157	PHE	0	0.051	0.036	33.049	0.035	0.035	0.000	0.000	0.000	0.000
157	H	158	PRO	0	-0.012	0.012	29.006	-0.166	-0.166	0.000	0.000	0.000	0.000
158	H	159	GLU	-1	-0.767	-0.860	26.874	10.952	10.952	0.000	0.000	0.000	0.000
159	H	160	PRO	0	-0.033	-0.015	23.175	0.140	0.140	0.000	0.000	0.000	0.000
160	H	161	VAL	0	0.007	-0.008	26.413	-0.094	-0.094	0.000	0.000	0.000	0.000
161	H	162	THR	0	-0.045	-0.024	22.215	0.347	0.347	0.000	0.000	0.000	0.000
162	H	163	VAL	0	0.015	-0.009	25.378	-0.310	-0.310	0.000	0.000	0.000	0.000
163	H	164	THR	0	-0.034	-0.015	23.730	0.378	0.378	0.000	0.000	0.000	0.000
164	H	165	TRP	0	0.037	0.018	27.005	-0.592	-0.592	0.000	0.000	0.000	0.000
165	H	166	ASN	0	0.002	-0.023	28.565	0.155	0.155	0.000	0.000	0.000	0.000
166	H	167	SER	0	0.002	-0.005	26.953	0.103	0.103	0.000	0.000	0.000	0.000
167	H	168	GLY	0	0.014	0.017	24.161	0.470	0.470	0.000	0.000	0.000	0.000
168	H	169	SER	0	-0.061	-0.032	24.842	0.368	0.368	0.000	0.000	0.000	0.000
169	H	170	LEU	0	-0.033	-0.013	26.796	-0.297	-0.297	0.000	0.000	0.000	0.000
170	H	171	SER	0	0.030	0.010	24.379	0.056	0.056	0.000	0.000	0.000	0.000
171	H	172	SER	0	0.005	-0.003	26.374	0.160	0.160	0.000	0.000	0.000	0.000
172	H	173	GLY	0	0.024	0.012	28.803	-0.248	-0.248	0.000	0.000	0.000	0.000
173	H	174	VAL	0	-0.028	-0.009	27.487	-0.370	-0.370	0.000	0.000	0.000	0.000
174	H	175	HIS	0	-0.007	-0.001	29.676	0.334	0.334	0.000	0.000	0.000	0.000
175	H	176	THR	0	0.002	0.000	27.646	-0.453	-0.453	0.000	0.000	0.000	0.000
176	H	177	PHE	0	-0.028	-0.005	29.258	0.228	0.228	0.000	0.000	0.000	0.000
177	H	178	PRO	0	0.020	-0.001	29.462	0.105	0.105	0.000	0.000	0.000	0.000
178	H	179	ALA	0	0.008	0.022	30.610	-0.358	-0.358	0.000	0.000	0.000	0.000
179	H	180	VAL	0	-0.015	-0.008	32.618	0.004	0.004	0.000	0.000	0.000	0.000
180	H	181	LEU	0	-0.015	-0.008	35.281	-0.054	-0.054	0.000	0.000	0.000	0.000
181	H	182	GLN	0	0.015	0.005	37.269	-0.146	-0.146	0.000	0.000	0.000	0.000
182	H	183	SER	0	-0.024	-0.021	40.781	0.027	0.027	0.000	0.000	0.000	0.000
183	H	184	ASP	-1	-0.911	-0.957	38.674	7.960	7.960	0.000	0.000	0.000	0.000
184	H	185	LEU	0	-0.022	0.000	37.307	0.117	0.117	0.000	0.000	0.000	0.000
185	H	186	TYR	0	0.025	0.015	31.797	-0.090	-0.090	0.000	0.000	0.000	0.000
186	H	187	THR	0	-0.047	-0.026	35.600	-0.231	-0.231	0.000	0.000	0.000	0.000
187	H	188	LEU	0	0.044	0.036	29.634	0.031	0.031	0.000	0.000	0.000	0.000
188	H	189	SER	0	0.010	0.009	34.284	-0.083	-0.083	0.000	0.000	0.000	0.000
189	H	190	SER	0	0.018	-0.001	30.457	0.242	0.242	0.000	0.000	0.000	0.000
190	H	191	SER	0	0.042	0.018	33.244	-0.338	-0.338	0.000	0.000	0.000	0.000
191	H	192	VAL	0	0.000	0.004	32.371	0.338	0.338	0.000	0.000	0.000	0.000
192	H	193	THR	0	-0.032	-0.025	34.081	-0.259	-0.259	0.000	0.000	0.000	0.000
193	H	194	VAL	0	-0.016	-0.012	34.736	0.275	0.275	0.000	0.000	0.000	0.000
194	H	195	PRO	0	0.050	0.016	36.746	-0.230	-0.230	0.000	0.000	0.000	0.000
195	H	196	SER	0	0.019	-0.008	39.948	0.111	0.111	0.000	0.000	0.000	0.000
196	H	197	SER	0	-0.015	0.005	42.162	-0.051	-0.051	0.000	0.000	0.000	0.000
197	H	198	THR	0	-0.040	-0.031	36.686	0.036	0.036	0.000	0.000	0.000	0.000
198	H	199	TRP	0	-0.038	0.000	39.733	0.048	0.048	0.000	0.000	0.000	0.000
199	H	200	PRO	0	-0.028	-0.036	41.509	-0.107	-0.107	0.000	0.000	0.000	0.000
200	H	201	SER	0	-0.096	-0.099	41.471	0.002	0.002	0.000	0.000	0.000	0.000
201	H	202	GLN	0	0.255	0.188	37.225	-0.049	-0.049	0.000	0.000	0.000	0.000
202	H	203	THR	0	-0.037	-0.036	36.812	-0.233	-0.233	0.000	0.000	0.000	0.000
203	H	204	VAL	0	0.007	0.026	34.541	0.235	0.235	0.000	0.000	0.000	0.000
204	H	205	THR	0	-0.025	-0.033	33.220	-0.318	-0.318	0.000	0.000	0.000	0.000
205	H	207	ASN	0	0.003	-0.016	27.993	0.066	0.066	0.000	0.000	0.000	0.000
206	H	208	VAL	0	0.016	0.009	29.006	0.254	0.254	0.000	0.000	0.000	0.000
207	H	209	ALA	0	-0.024	-0.006	26.015	-0.196	-0.196	0.000	0.000	0.000	0.000
208	H	210	HIS	0	0.025	0.021	27.595	0.073	0.073	0.000	0.000	0.000	0.000
209	H	211	PRO	0	0.028	-0.001	23.828	-0.246	-0.246	0.000	0.000	0.000	0.000
210	H	212	ALA	0	0.004	0.009	26.415	-0.099	-0.099	0.000	0.000	0.000	0.000
211	H	213	SER	0	-0.005	-0.026	28.688	-0.274	-0.274	0.000	0.000	0.000	0.000
212	H	214	SER	0	-0.040	-0.011	28.953	-0.147	-0.147	0.000	0.000	0.000	0.000
213	H	215	THR	0	-0.003	0.005	29.984	-0.274	-0.274	0.000	0.000	0.000	0.000
214	H	216	LYS	1	0.967	0.964	25.477	-11.542	-11.542	0.000	0.000	0.000	0.000
215	H	217	VAL	0	-0.034	-0.006	30.713	-0.269	-0.269	0.000	0.000	0.000	0.000
216	H	218	ASP	-1	-0.820	-0.893	31.278	10.539	10.539	0.000	0.000	0.000	0.000
217	H	219	LYS	1	0.901	0.951	34.092	-8.284	-8.284	0.000	0.000	0.000	0.000
218	H	220	LYS	1	0.928	0.964	36.651	-7.722	-7.722	0.000	0.000	0.000	0.000
219	H	221	ILE	0	-0.014	-0.008	37.114	-0.196	-0.196	0.000	0.000	0.000	0.000
220	H	222	VAL	0	-0.037	-0.020	40.238	-0.017	-0.017	0.000	0.000	0.000	0.000
221	H	223	PRO	0	0.027	0.023	43.884	-0.058	-0.058	0.000	0.000	0.000	0.000

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