FMO DATABASE

FMODB ID: 66VZZ

Calculation Name: 3VZI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3VZI

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0J9

Base Structure: X-ray

Registration Date: 2023-06-19

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	223
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2498561.124683
FMO2-HF: Nuclear repulsion	2410856.42537
FMO2-HF: Total energy	-87704.699313
FMO2-MP2: Total energy	-87959.097495

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(A:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
-1.647	1.581	2.48	-1.837	-3.869	0

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.009

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	A	2	SER	0	-0.073	-0.052	3.852	0.420	2.093	-0.024	-0.830	-0.820	0.002
4	A	3	TYR	0	-0.027	-0.028	6.657	0.249	0.249	0.000	0.000	0.000	0.000
5	A	4	GLY	0	0.023	0.031	9.485	-0.153	-0.153	0.000	0.000	0.000	0.000
6	A	5	VAL	0	-0.045	-0.030	12.528	-0.034	-0.034	0.000	0.000	0.000	0.000
7	A	6	ARG	0	0.065	0.007	15.165	-0.035	-0.035	0.000	0.000	0.000	0.000
8	A	7	LEU	0	-0.046	-0.022	18.862	-0.026	-0.026	0.000	0.000	0.000	0.000
9	A	8	HIS	0	0.061	0.040	20.884	0.001	0.001	0.000	0.000	0.000	0.000
10	A	9	VAL	0	0.002	-0.016	23.212	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	10	TRP	0	-0.012	-0.004	26.116	0.001	0.001	0.000	0.000	0.000	0.000
12	A	11	GLY	0	0.036	0.006	29.898	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.809	-0.876	32.884	0.098	0.098	0.000	0.000	0.000	0.000
14	A	13	ARG	1	0.775	0.849	35.605	-0.090	-0.090	0.000	0.000	0.000	0.000
15	A	14	ALA	0	-0.001	0.008	31.876	0.002	0.002	0.000	0.000	0.000	0.000
16	A	15	LEU	0	-0.023	-0.008	32.703	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	16	PHE	0	0.054	0.030	27.892	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	17	THR	0	-0.037	-0.028	31.038	0.001	0.001	0.000	0.000	0.000	0.000
19	A	18	ARG	1	0.901	0.947	31.695	-0.125	-0.125	0.000	0.000	0.000	0.000
20	A	19	PRO	0	-0.043	-0.009	29.987	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	20	GLU	-1	-0.789	-0.897	33.142	0.099	0.099	0.000	0.000	0.000	0.000
22	A	21	MET	0	-0.024	-0.004	35.611	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	22	LYS	1	0.929	0.976	34.933	-0.038	-0.038	0.000	0.000	0.000	0.000
24	A	23	VAL	0	-0.030	-0.027	38.308	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	24	GLU	-1	-0.913	-0.951	41.371	0.056	0.056	0.000	0.000	0.000	0.000
26	A	25	ARG	1	0.841	0.918	36.433	-0.059	-0.059	0.000	0.000	0.000	0.000
27	A	26	VAL	0	0.032	0.014	37.615	0.002	0.002	0.000	0.000	0.000	0.000
28	A	27	SER	0	-0.032	-0.024	33.504	0.000	0.000	0.000	0.000	0.000	0.000
29	A	28	TYR	0	-0.049	-0.040	30.100	0.002	0.002	0.000	0.000	0.000	0.000
30	A	29	ASP	-1	-0.815	-0.906	32.712	0.144	0.144	0.000	0.000	0.000	0.000
31	A	30	ILE	0	-0.019	-0.008	27.050	0.005	0.005	0.000	0.000	0.000	0.000
32	A	31	ILE	0	-0.031	0.001	24.668	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	32	THR	0	0.000	-0.003	24.735	0.016	0.016	0.000	0.000	0.000	0.000
34	A	33	PRO	0	0.034	0.012	19.657	0.003	0.003	0.000	0.000	0.000	0.000
35	A	34	SER	0	0.030	0.025	20.141	0.003	0.003	0.000	0.000	0.000	0.000
36	A	35	ALA	0	-0.057	-0.016	21.369	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	36	ALA	0	0.010	-0.001	20.696	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	37	ARG	1	0.771	0.836	15.575	-0.128	-0.128	0.000	0.000	0.000	0.000
39	A	38	GLY	0	0.015	0.011	18.075	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	39	ILE	0	-0.041	-0.026	20.601	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	40	LEU	0	0.004	0.006	15.387	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	41	GLU	-1	-0.852	-0.923	15.703	0.083	0.083	0.000	0.000	0.000	0.000
43	A	42	ALA	0	-0.031	-0.002	17.335	-0.026	-0.026	0.000	0.000	0.000	0.000
44	A	43	ILE	0	0.014	0.013	18.163	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	44	HIS	0	-0.028	-0.048	12.202	-0.041	-0.041	0.000	0.000	0.000	0.000
46	A	45	TRP	0	0.094	0.065	12.615	0.026	0.026	0.000	0.000	0.000	0.000
47	A	46	LYS	1	0.917	0.949	12.747	0.145	0.145	0.000	0.000	0.000	0.000
48	A	47	PRO	0	0.060	0.025	12.074	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	48	ALA	0	0.017	0.047	8.587	-0.069	-0.069	0.000	0.000	0.000	0.000
50	A	49	ILE	0	-0.025	-0.011	6.941	-0.205	-0.205	0.000	0.000	0.000	0.000
51	A	50	ARG	1	0.896	0.950	8.487	-0.220	-0.220	0.000	0.000	0.000	0.000
52	A	51	TRP	0	-0.015	-0.018	9.896	0.140	0.140	0.000	0.000	0.000	0.000
53	A	52	VAL	0	-0.022	-0.016	10.749	-0.071	-0.071	0.000	0.000	0.000	0.000
54	A	53	VAL	0	0.006	0.000	13.116	0.077	0.077	0.000	0.000	0.000	0.000
55	A	54	ASP	-1	-0.811	-0.887	13.404	0.960	0.960	0.000	0.000	0.000	0.000
56	A	55	SER	0	-0.024	-0.021	16.364	-0.036	-0.036	0.000	0.000	0.000	0.000
57	A	56	ILE	0	-0.011	-0.007	19.979	0.001	0.001	0.000	0.000	0.000	0.000
58	A	57	GLN	0	0.002	0.014	22.920	0.004	0.004	0.000	0.000	0.000	0.000
59	A	58	VAL	0	-0.014	-0.025	25.573	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	59	LEU	0	-0.016	-0.008	28.082	0.003	0.003	0.000	0.000	0.000	0.000
61	A	60	LYS	1	0.866	0.931	31.266	-0.158	-0.158	0.000	0.000	0.000	0.000
62	A	61	PRO	0	0.015	0.007	34.265	0.004	0.004	0.000	0.000	0.000	0.000
63	A	62	ILE	0	0.025	0.029	33.107	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	63	CYS	0	-0.049	-0.014	36.381	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	64	PHE	0	0.014	-0.008	36.546	0.001	0.001	0.000	0.000	0.000	0.000
66	A	65	GLU	-1	-0.729	-0.837	40.396	0.086	0.086	0.000	0.000	0.000	0.000
67	A	66	SER	0	-0.042	-0.018	42.045	0.000	0.000	0.000	0.000	0.000	0.000
68	A	67	ILE	0	-0.032	-0.018	41.672	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	68	ARG	1	0.789	0.852	44.334	-0.048	-0.048	0.000	0.000	0.000	0.000
70	A	69	ARG	1	0.842	0.942	38.203	-0.065	-0.065	0.000	0.000	0.000	0.000
71	A	70	ASN	0	-0.018	-0.046	44.837	0.001	0.001	0.000	0.000	0.000	0.000
72	A	71	GLU	-1	-0.899	-0.933	46.775	0.033	0.033	0.000	0.000	0.000	0.000
73	A	72	VAL	0	-0.018	0.005	49.400	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	73	GLY	0	0.021	0.012	52.201	0.000	0.000	0.000	0.000	0.000	0.000
75	A	74	SER	0	-0.011	-0.015	55.763	0.002	0.002	0.000	0.000	0.000	0.000
76	A	75	LYS	1	0.859	0.929	58.521	-0.022	-0.022	0.000	0.000	0.000	0.000
77	A	76	LEU	0	0.043	0.055	53.309	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	77	SER	0	0.038	0.006	57.367	0.002	0.002	0.000	0.000	0.000	0.000
79	A	78	ALA	0	0.073	0.027	59.106	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	79	ALA	0	0.022	0.008	60.801	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	80	SER	0	-0.051	-0.033	61.142	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	81	ILE	0	0.043	0.031	58.393	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	82	SER	0	0.007	0.005	62.322	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	83	LYS	1	0.952	0.960	65.597	-0.024	-0.024	0.000	0.000	0.000	0.000
85	A	84	ALA	0	0.032	0.017	63.847	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	85	ILE	0	-0.001	-0.001	63.076	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	86	LYS	1	0.881	0.944	66.779	-0.025	-0.025	0.000	0.000	0.000	0.000
88	A	87	ALA	0	-0.010	0.010	69.080	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	88	GLY	0	0.034	0.024	68.732	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	89	ARG	1	0.792	0.879	65.214	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	90	THR	0	0.058	0.006	62.021	0.001	0.001	0.000	0.000	0.000	0.000
92	A	91	ASP	-1	-0.746	-0.839	61.458	0.015	0.015	0.000	0.000	0.000	0.000
93	A	92	GLU	-1	-0.869	-0.941	60.336	0.020	0.020	0.000	0.000	0.000	0.000
94	A	93	LEU	0	-0.008	0.002	59.438	0.001	0.001	0.000	0.000	0.000	0.000
95	A	94	VAL	0	0.026	0.015	56.121	0.001	0.001	0.000	0.000	0.000	0.000
96	A	95	LYS	1	0.904	0.934	55.638	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	96	TYR	0	-0.014	-0.014	55.010	0.000	0.000	0.000	0.000	0.000	0.000
98	A	97	VAL	0	0.040	0.026	52.379	0.002	0.002	0.000	0.000	0.000	0.000
99	A	98	GLU	-1	-0.907	-0.936	51.189	0.016	0.016	0.000	0.000	0.000	0.000
100	A	99	GLU	-1	-0.834	-0.931	50.161	0.030	0.030	0.000	0.000	0.000	0.000
101	A	100	ASP	-1	-0.883	-0.909	50.115	0.043	0.043	0.000	0.000	0.000	0.000
102	A	101	ARG	1	0.866	0.916	46.859	-0.020	-0.020	0.000	0.000	0.000	0.000
103	A	102	GLN	0	0.046	0.021	45.703	0.003	0.003	0.000	0.000	0.000	0.000
104	A	103	GLN	0	-0.005	0.022	45.491	0.004	0.004	0.000	0.000	0.000	0.000
105	A	104	ARG	1	0.833	0.911	40.396	-0.036	-0.036	0.000	0.000	0.000	0.000
106	A	105	ALA	0	0.031	0.013	42.197	0.004	0.004	0.000	0.000	0.000	0.000
107	A	106	ALA	0	0.008	0.010	39.565	0.000	0.000	0.000	0.000	0.000	0.000
108	A	107	THR	0	0.008	0.003	40.140	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	108	VAL	0	-0.014	0.007	37.372	0.004	0.004	0.000	0.000	0.000	0.000
110	A	109	LEU	0	0.033	0.017	32.772	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	110	ARG	1	0.711	0.816	36.716	-0.108	-0.108	0.000	0.000	0.000	0.000
112	A	111	GLU	-1	-0.896	-0.939	36.191	0.129	0.129	0.000	0.000	0.000	0.000
113	A	112	VAL	0	0.010	0.022	31.233	0.007	0.007	0.000	0.000	0.000	0.000
114	A	113	GLY	0	0.029	-0.011	30.045	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	114	TYR	0	0.017	-0.006	25.802	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	115	ILE	0	0.018	0.019	22.118	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	116	ILE	0	-0.027	-0.009	18.605	0.011	0.011	0.000	0.000	0.000	0.000
118	A	117	ALA	0	0.040	0.026	17.832	0.015	0.015	0.000	0.000	0.000	0.000
119	A	118	ALA	0	-0.001	0.004	14.549	-0.019	-0.019	0.000	0.000	0.000	0.000
120	A	119	HIS	1	0.819	0.885	7.926	-1.060	-1.060	0.000	0.000	0.000	0.000
121	A	120	PHE	0	0.005	-0.003	5.810	-0.081	-0.081	0.000	0.000	0.000	0.000
122	A	121	GLU	-1	-0.793	-0.875	5.141	0.896	1.063	-0.001	-0.017	-0.148	0.000
123	A	122	MET	0	-0.042	-0.019	2.449	-0.060	0.674	2.282	-0.830	-2.185	-0.001
124	A	123	THR	0	-0.019	-0.027	4.410	-0.287	-0.212	-0.001	-0.009	-0.065	0.000
125	A	124	ASP	-1	-0.829	-0.906	6.724	-1.297	-1.297	0.000	0.000	0.000	0.000
126	A	125	LYS	1	0.808	0.886	9.071	0.757	0.757	0.000	0.000	0.000	0.000
127	A	126	ALA	0	-0.033	-0.009	6.585	0.260	0.260	0.000	0.000	0.000	0.000
128	A	127	GLY	0	0.018	0.014	8.655	-0.172	-0.172	0.000	0.000	0.000	0.000
129	A	128	PRO	0	0.016	-0.012	8.732	-0.132	-0.132	0.000	0.000	0.000	0.000
130	A	129	ASP	-1	-0.906	-0.941	9.669	-0.636	-0.636	0.000	0.000	0.000	0.000
131	A	130	ASP	-1	-0.847	-0.891	8.267	-0.211	-0.211	0.000	0.000	0.000	0.000
132	A	131	ASN	0	0.013	-0.001	5.110	0.095	0.095	0.000	0.000	0.000	0.000
133	A	132	VAL	0	0.111	0.043	2.711	-1.208	-0.629	0.224	-0.151	-0.651	-0.001
134	A	133	GLY	0	0.032	0.023	5.423	-0.439	-0.439	0.000	0.000	0.000	0.000
135	A	134	LYS	1	0.805	0.882	8.876	0.055	0.055	0.000	0.000	0.000	0.000
136	A	135	HIS	0	-0.008	-0.011	7.898	-0.035	-0.035	0.000	0.000	0.000	0.000
137	A	136	LEU	0	0.067	0.042	8.992	-0.090	-0.090	0.000	0.000	0.000	0.000
138	A	137	ASP	-1	-0.811	-0.881	10.735	0.269	0.269	0.000	0.000	0.000	0.000
139	A	138	ILE	0	-0.067	-0.032	13.194	-0.082	-0.082	0.000	0.000	0.000	0.000
140	A	139	PHE	0	0.042	0.019	13.500	-0.043	-0.043	0.000	0.000	0.000	0.000
141	A	140	ASN	0	0.021	0.003	13.762	-0.069	-0.069	0.000	0.000	0.000	0.000
142	A	141	ARG	1	0.787	0.883	16.204	-0.252	-0.252	0.000	0.000	0.000	0.000
143	A	142	ARG	1	0.854	0.917	17.303	-0.152	-0.152	0.000	0.000	0.000	0.000
144	A	143	ALA	0	0.069	0.034	18.880	-0.021	-0.021	0.000	0.000	0.000	0.000
145	A	144	ARG	1	0.888	0.937	17.305	-0.456	-0.456	0.000	0.000	0.000	0.000
146	A	145	ARG	1	0.822	0.900	21.575	-0.211	-0.211	0.000	0.000	0.000	0.000
147	A	146	GLY	0	0.022	0.038	24.658	-0.019	-0.019	0.000	0.000	0.000	0.000
148	A	147	GLN	0	-0.034	-0.011	22.890	-0.019	-0.019	0.000	0.000	0.000	0.000
149	A	148	CYS	0	-0.086	-0.052	21.545	0.021	0.021	0.000	0.000	0.000	0.000
150	A	149	PHE	0	-0.033	0.001	20.624	-0.020	-0.020	0.000	0.000	0.000	0.000
151	A	150	GLN	0	0.005	-0.001	22.537	-0.026	-0.026	0.000	0.000	0.000	0.000
152	A	151	ALA	0	0.046	0.017	24.596	0.017	0.017	0.000	0.000	0.000	0.000
153	A	152	PRO	0	0.059	0.049	23.576	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	153	CYS	0	-0.081	-0.042	25.503	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	154	LEU	0	0.017	0.017	27.091	0.011	0.011	0.000	0.000	0.000	0.000
156	A	155	GLY	0	0.026	0.016	28.326	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	156	THR	0	-0.034	-0.045	29.636	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	157	ARG	1	0.979	0.969	31.088	-0.033	-0.033	0.000	0.000	0.000	0.000
159	A	158	GLU	-1	-0.919	-0.926	32.125	0.058	0.058	0.000	0.000	0.000	0.000
160	A	159	PHE	0	0.014	-0.003	33.088	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	160	PRO	0	0.027	0.023	30.639	0.006	0.006	0.000	0.000	0.000	0.000
162	A	161	ALA	0	-0.006	-0.003	26.846	0.004	0.004	0.000	0.000	0.000	0.000
163	A	162	SER	0	-0.027	-0.007	28.286	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	163	PHE	0	-0.020	-0.027	22.983	0.011	0.011	0.000	0.000	0.000	0.000
165	A	164	ALA	0	0.000	0.000	24.513	-0.015	-0.015	0.000	0.000	0.000	0.000
166	A	165	LEU	0	-0.052	-0.019	17.457	0.010	0.010	0.000	0.000	0.000	0.000
167	A	166	LEU	0	-0.046	-0.013	20.930	-0.034	-0.034	0.000	0.000	0.000	0.000
168	A	167	GLY	0	-0.022	-0.007	20.559	0.018	0.018	0.000	0.000	0.000	0.000
169	A	168	ASP	-1	-0.857	-0.905	17.056	0.857	0.857	0.000	0.000	0.000	0.000
170	A	169	ASP	-1	-0.979	-0.985	19.484	0.537	0.537	0.000	0.000	0.000	0.000
171	A	170	ASP	-1	-0.805	-0.905	22.582	0.320	0.320	0.000	0.000	0.000	0.000
172	A	171	THR	0	-0.112	-0.050	22.282	0.017	0.017	0.000	0.000	0.000	0.000
173	A	172	PRO	0	0.011	0.013	24.898	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	173	PRO	0	-0.009	-0.014	28.653	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	174	ALA	0	0.016	0.021	30.647	-0.021	-0.021	0.000	0.000	0.000	0.000
176	A	175	SER	0	-0.015	-0.022	32.418	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	176	ASP	-1	-0.847	-0.911	35.580	0.158	0.158	0.000	0.000	0.000	0.000
178	A	177	PRO	0	0.011	-0.005	36.918	0.006	0.006	0.000	0.000	0.000	0.000
179	A	178	ALA	0	-0.052	-0.024	38.057	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	179	LEU	0	-0.053	-0.037	32.370	0.002	0.002	0.000	0.000	0.000	0.000
181	A	180	SER	0	0.022	0.019	33.442	0.010	0.010	0.000	0.000	0.000	0.000
182	A	181	GLY	0	0.018	0.005	34.130	-0.012	-0.012	0.000	0.000	0.000	0.000
183	A	182	GLU	-1	-0.837	-0.909	31.064	0.276	0.276	0.000	0.000	0.000	0.000
184	A	183	ARG	1	0.801	0.883	32.638	-0.201	-0.201	0.000	0.000	0.000	0.000
185	A	184	ASP	-1	-0.789	-0.864	32.265	0.197	0.197	0.000	0.000	0.000	0.000
186	A	185	LEU	0	-0.011	-0.006	29.883	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	186	GLY	0	-0.009	0.005	32.652	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	187	TRP	0	-0.069	-0.035	27.218	0.013	0.013	0.000	0.000	0.000	0.000
189	A	188	MET	0	-0.009	0.001	26.601	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	189	LEU	0	-0.004	0.000	25.172	0.007	0.007	0.000	0.000	0.000	0.000
191	A	190	HIS	0	-0.011	-0.013	18.379	-0.027	-0.027	0.000	0.000	0.000	0.000
192	A	191	ASP	-1	-0.738	-0.853	18.027	0.187	0.187	0.000	0.000	0.000	0.000
193	A	192	ILE	0	-0.022	-0.018	20.580	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	193	ASP	-1	-0.812	-0.873	19.050	0.044	0.044	0.000	0.000	0.000	0.000
195	A	194	PHE	0	0.036	-0.001	14.954	-0.016	-0.016	0.000	0.000	0.000	0.000
196	A	195	ALA	0	-0.062	-0.022	17.048	-0.051	-0.051	0.000	0.000	0.000	0.000
197	A	196	ASP	-1	-0.804	-0.870	18.655	-0.023	-0.023	0.000	0.000	0.000	0.000
198	A	197	GLY	0	-0.013	0.000	21.108	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	198	MET	0	-0.093	-0.058	22.249	0.007	0.007	0.000	0.000	0.000	0.000
200	A	199	THR	0	-0.050	-0.060	24.191	0.017	0.017	0.000	0.000	0.000	0.000
201	A	200	PRO	0	-0.045	-0.014	23.774	0.009	0.009	0.000	0.000	0.000	0.000
202	A	201	ARG	1	0.872	0.917	19.954	-0.117	-0.117	0.000	0.000	0.000	0.000
203	A	202	PHE	0	0.019	0.001	24.273	0.002	0.002	0.000	0.000	0.000	0.000
204	A	203	PHE	0	0.050	0.011	23.644	0.008	0.008	0.000	0.000	0.000	0.000
205	A	204	ARG	1	0.835	0.892	25.788	-0.191	-0.191	0.000	0.000	0.000	0.000
206	A	205	ALA	0	0.006	0.020	26.801	0.021	0.021	0.000	0.000	0.000	0.000
207	A	206	ARG	1	0.862	0.905	26.585	-0.320	-0.320	0.000	0.000	0.000	0.000
208	A	207	MET	0	-0.038	0.010	27.352	0.021	0.021	0.000	0.000	0.000	0.000
209	A	208	VAL	0	-0.006	-0.009	28.235	-0.014	-0.014	0.000	0.000	0.000	0.000
210	A	209	ASP	-1	-0.830	-0.899	28.787	0.270	0.270	0.000	0.000	0.000	0.000
211	A	210	GLY	0	0.032	0.007	29.894	0.009	0.009	0.000	0.000	0.000	0.000
212	A	211	LEU	0	0.009	0.019	22.429	0.003	0.003	0.000	0.000	0.000	0.000
213	A	212	VAL	0	-0.024	-0.014	24.558	-0.014	-0.014	0.000	0.000	0.000	0.000
214	A	213	ALA	0	0.012	0.003	21.364	0.027	0.027	0.000	0.000	0.000	0.000
215	A	214	VAL	0	-0.019	-0.019	18.353	-0.053	-0.053	0.000	0.000	0.000	0.000
216	A	215	PRO	0	-0.001	0.011	18.243	0.057	0.057	0.000	0.000	0.000	0.000
217	A	216	PRO	0	0.044	0.029	13.973	-0.019	-0.019	0.000	0.000	0.000	0.000
218	A	217	PRO	0	-0.043	-0.046	12.731	-0.055	-0.055	0.000	0.000	0.000	0.000
219	A	218	GLN	0	-0.081	-0.025	13.457	-0.099	-0.099	0.000	0.000	0.000	0.000
220	A	219	ASP	-1	-0.796	-0.891	16.487	0.485	0.485	0.000	0.000	0.000	0.000
221	A	220	GLY	0	-0.028	-0.011	19.405	-0.044	-0.044	0.000	0.000	0.000	0.000
222	A	221	GLY	0	-0.050	-0.022	22.065	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	222	VAL	0	-0.079	-0.039	23.226	-0.015	-0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)