FMO DATABASE

FMODB ID: 2234R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2496182.549527
FMO2-HF: Nuclear repulsion	2408478.825624
FMO2-HF: Total energy	-87703.723903
FMO2-MP2: Total energy	-87958.19852

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.
-1.602	2.115	2.416	-1.964	-4.171	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 : -0.007 / q_NPA : -0.010

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	-0.057	-0.038	3.808	-0.123	1.734	-0.031	-0.898	-0.928	0.001
4	A	3	TYR	0	-0.031	-0.037	6.385	0.212	0.212	0.000	0.000	0.000	0.000
5	A	4	GLY	0	0.013	0.023	9.652	-0.150	-0.150	0.000	0.000	0.000	0.000
6	A	5	VAL	0	-0.028	-0.018	12.416	-0.043	-0.043	0.000	0.000	0.000	0.000
7	A	6	ARG	0	0.057	0.017	14.660	-0.019	-0.019	0.000	0.000	0.000	0.000
8	A	7	LEU	0	-0.043	-0.022	18.403	-0.039	-0.039	0.000	0.000	0.000	0.000
9	A	8	HIS	0	0.035	0.037	20.634	0.005	0.005	0.000	0.000	0.000	0.000
10	A	9	VAL	0	0.043	0.021	23.135	-0.023	-0.023	0.000	0.000	0.000	0.000
11	A	10	TRP	0	-0.011	-0.009	25.891	0.006	0.006	0.000	0.000	0.000	0.000
12	A	11	GLY	0	0.019	0.000	29.679	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.909	-0.943	32.765	0.081	0.081	0.000	0.000	0.000	0.000
14	A	13	ARG	1	0.773	0.866	35.387	-0.076	-0.076	0.000	0.000	0.000	0.000
15	A	14	ALA	0	0.026	0.020	31.517	0.001	0.001	0.000	0.000	0.000	0.000
16	A	15	LEU	0	-0.034	-0.018	32.291	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	16	PHE	0	0.056	0.029	27.648	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	17	THR	0	-0.035	-0.017	30.730	0.002	0.002	0.000	0.000	0.000	0.000
19	A	18	ARG	1	0.945	0.969	31.342	-0.126	-0.126	0.000	0.000	0.000	0.000
20	A	19	PRO	0	-0.037	-0.012	29.987	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	20	GLU	-1	-0.830	-0.920	32.878	0.103	0.103	0.000	0.000	0.000	0.000
22	A	21	MET	0	-0.036	-0.009	35.626	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	22	LYS	1	0.945	0.973	34.809	-0.044	-0.044	0.000	0.000	0.000	0.000
24	A	23	VAL	0	-0.022	-0.007	38.282	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	24	GLU	-1	-0.914	-0.960	41.013	0.056	0.056	0.000	0.000	0.000	0.000
26	A	25	ARG	1	0.855	0.943	36.079	-0.054	-0.054	0.000	0.000	0.000	0.000
27	A	26	VAL	0	0.048	0.009	37.231	0.000	0.000	0.000	0.000	0.000	0.000
28	A	27	SER	0	-0.041	-0.024	33.353	0.001	0.001	0.000	0.000	0.000	0.000
29	A	28	TYR	0	-0.023	-0.021	29.755	0.003	0.003	0.000	0.000	0.000	0.000
30	A	29	ASP	-1	-0.852	-0.927	32.620	0.146	0.146	0.000	0.000	0.000	0.000
31	A	30	ILE	0	-0.021	-0.009	26.916	0.002	0.002	0.000	0.000	0.000	0.000
32	A	31	ILE	0	-0.039	-0.009	24.551	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	32	THR	0	0.016	0.006	24.644	0.014	0.014	0.000	0.000	0.000	0.000
34	A	33	PRO	0	0.059	0.020	19.564	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	34	SER	0	0.023	0.036	20.113	0.002	0.002	0.000	0.000	0.000	0.000
36	A	35	ALA	0	-0.012	-0.008	21.188	-0.018	-0.018	0.000	0.000	0.000	0.000
37	A	36	ALA	0	0.019	0.010	20.438	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	37	ARG	1	0.759	0.824	15.303	-0.137	-0.137	0.000	0.000	0.000	0.000
39	A	38	GLY	0	-0.002	0.004	18.251	-0.024	-0.024	0.000	0.000	0.000	0.000
40	A	39	ILE	0	-0.031	-0.019	20.819	-0.025	-0.025	0.000	0.000	0.000	0.000
41	A	40	LEU	0	0.006	0.003	15.245	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	41	GLU	-1	-0.858	-0.932	15.826	0.026	0.026	0.000	0.000	0.000	0.000
43	A	42	ALA	0	-0.035	0.002	17.605	-0.033	-0.033	0.000	0.000	0.000	0.000
44	A	43	ILE	0	-0.008	0.000	18.150	-0.021	-0.021	0.000	0.000	0.000	0.000
45	A	44	HIS	0	-0.043	-0.051	12.302	-0.020	-0.020	0.000	0.000	0.000	0.000
46	A	45	TRP	0	0.093	0.065	12.835	0.017	0.017	0.000	0.000	0.000	0.000
47	A	46	LYS	1	0.923	0.954	12.433	0.291	0.291	0.000	0.000	0.000	0.000
48	A	47	PRO	0	0.084	0.041	12.209	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	48	ALA	0	-0.010	0.023	8.389	-0.025	-0.025	0.000	0.000	0.000	0.000
50	A	49	ILE	0	-0.030	-0.003	7.141	-0.276	-0.276	0.000	0.000	0.000	0.000
51	A	50	ARG	1	0.928	0.974	8.409	-0.373	-0.373	0.000	0.000	0.000	0.000
52	A	51	TRP	0	-0.021	-0.013	9.511	0.118	0.118	0.000	0.000	0.000	0.000
53	A	52	VAL	0	-0.025	-0.027	10.231	-0.050	-0.050	0.000	0.000	0.000	0.000
54	A	53	VAL	0	0.006	-0.004	12.538	0.052	0.052	0.000	0.000	0.000	0.000
55	A	54	ASP	-1	-0.800	-0.879	13.207	0.971	0.971	0.000	0.000	0.000	0.000
56	A	55	SER	0	-0.026	-0.015	16.148	-0.032	-0.032	0.000	0.000	0.000	0.000
57	A	56	ILE	0	-0.011	0.006	19.736	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	57	GLN	0	0.036	0.035	22.758	0.017	0.017	0.000	0.000	0.000	0.000
59	A	58	VAL	0	-0.022	-0.029	25.516	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	59	LEU	0	-0.016	-0.008	27.864	0.000	0.000	0.000	0.000	0.000	0.000
61	A	60	LYS	1	0.860	0.936	30.901	-0.142	-0.142	0.000	0.000	0.000	0.000
62	A	61	PRO	0	0.013	0.005	34.013	0.004	0.004	0.000	0.000	0.000	0.000
63	A	62	ILE	0	0.017	0.019	33.133	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	63	CYS	0	-0.043	-0.008	36.464	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	64	PHE	0	0.023	0.000	36.288	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	65	GLU	-1	-0.726	-0.844	40.437	0.077	0.077	0.000	0.000	0.000	0.000
67	A	66	SER	0	-0.013	-0.004	42.037	0.001	0.001	0.000	0.000	0.000	0.000
68	A	67	ILE	0	-0.024	-0.009	41.630	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	68	ARG	1	0.784	0.854	44.048	-0.044	-0.044	0.000	0.000	0.000	0.000
70	A	69	ARG	1	0.897	0.958	38.462	-0.052	-0.052	0.000	0.000	0.000	0.000
71	A	70	ASN	0	-0.034	-0.054	45.264	0.003	0.003	0.000	0.000	0.000	0.000
72	A	71	GLU	-1	-0.892	-0.925	47.046	0.023	0.023	0.000	0.000	0.000	0.000
73	A	72	VAL	0	-0.016	0.014	49.674	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	73	GLY	0	0.010	0.006	52.260	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	74	SER	0	-0.008	-0.018	55.823	0.002	0.002	0.000	0.000	0.000	0.000
76	A	75	LYS	1	0.864	0.939	58.516	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	76	LEU	0	0.018	0.027	53.341	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	77	SER	0	0.047	0.023	56.346	0.002	0.002	0.000	0.000	0.000	0.000
79	A	78	ALA	0	0.065	0.022	58.335	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	79	ALA	0	0.041	0.010	60.578	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	80	SER	0	-0.044	-0.026	60.735	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	81	ILE	0	0.061	0.036	57.914	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	82	SER	0	-0.002	0.005	61.965	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	83	LYS	1	0.956	0.959	65.269	-0.021	-0.021	0.000	0.000	0.000	0.000
85	A	84	ALA	0	0.036	0.037	63.466	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	85	ILE	0	0.027	0.010	62.547	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	86	LYS	1	0.880	0.945	66.283	-0.024	-0.024	0.000	0.000	0.000	0.000
88	A	87	ALA	0	-0.038	-0.010	68.503	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	88	GLY	0	0.011	0.021	68.240	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	89	ARG	1	0.772	0.861	65.234	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	90	THR	0	0.081	0.014	61.128	0.001	0.001	0.000	0.000	0.000	0.000
92	A	91	ASP	-1	-0.721	-0.823	60.996	0.012	0.012	0.000	0.000	0.000	0.000
93	A	92	GLU	-1	-0.876	-0.948	59.999	0.016	0.016	0.000	0.000	0.000	0.000
94	A	93	LEU	0	0.006	0.000	59.326	0.001	0.001	0.000	0.000	0.000	0.000
95	A	94	VAL	0	-0.022	0.001	55.856	0.002	0.002	0.000	0.000	0.000	0.000
96	A	95	LYS	1	0.908	0.939	55.309	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	96	TYR	0	-0.034	-0.028	54.834	0.000	0.000	0.000	0.000	0.000	0.000
98	A	97	VAL	0	0.025	0.025	52.263	0.002	0.002	0.000	0.000	0.000	0.000
99	A	98	GLU	-1	-0.979	-1.005	50.821	0.014	0.014	0.000	0.000	0.000	0.000
100	A	99	GLU	-1	-0.826	-0.931	49.887	0.025	0.025	0.000	0.000	0.000	0.000
101	A	100	ASP	-1	-0.874	-0.898	49.780	0.040	0.040	0.000	0.000	0.000	0.000
102	A	101	ARG	1	0.959	0.967	46.537	-0.018	-0.018	0.000	0.000	0.000	0.000
103	A	102	GLN	0	0.000	0.000	45.365	0.002	0.002	0.000	0.000	0.000	0.000
104	A	103	GLN	0	-0.027	0.012	45.722	0.003	0.003	0.000	0.000	0.000	0.000
105	A	104	ARG	1	0.883	0.953	39.370	-0.031	-0.031	0.000	0.000	0.000	0.000
106	A	105	ALA	0	0.019	0.001	42.072	0.003	0.003	0.000	0.000	0.000	0.000
107	A	106	ALA	0	-0.012	0.001	39.180	0.001	0.001	0.000	0.000	0.000	0.000
108	A	107	THR	0	0.012	0.018	39.839	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	108	VAL	0	-0.023	-0.009	37.000	0.004	0.004	0.000	0.000	0.000	0.000
110	A	109	LEU	0	0.016	0.014	32.458	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	110	ARG	1	0.820	0.885	36.374	-0.096	-0.096	0.000	0.000	0.000	0.000
112	A	111	GLU	-1	-0.914	-0.965	36.309	0.114	0.114	0.000	0.000	0.000	0.000
113	A	112	VAL	0	0.022	0.025	31.246	0.007	0.007	0.000	0.000	0.000	0.000
114	A	113	GLY	0	0.028	-0.024	29.624	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	114	TYR	0	0.009	0.003	25.626	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	115	ILE	0	0.013	0.014	21.788	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	116	ILE	0	-0.029	-0.016	18.308	0.013	0.013	0.000	0.000	0.000	0.000
118	A	117	ALA	0	0.035	0.027	17.240	0.007	0.007	0.000	0.000	0.000	0.000
119	A	118	ALA	0	0.005	0.006	14.257	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	119	HIS	1	0.804	0.888	7.696	-1.130	-1.130	0.000	0.000	0.000	0.000
121	A	120	PHE	0	0.002	0.000	5.862	-0.065	-0.065	0.000	0.000	0.000	0.000
122	A	121	GLU	-1	-0.809	-0.896	4.800	1.111	1.299	-0.001	-0.029	-0.157	0.000
123	A	122	MET	0	-0.060	-0.038	2.452	-0.392	0.659	1.808	-0.757	-2.102	0.000
124	A	123	THR	0	-0.020	-0.022	4.380	-0.217	-0.074	-0.001	-0.026	-0.117	0.000
125	A	124	ASP	-1	-0.812	-0.904	6.988	-1.221	-1.221	0.000	0.000	0.000	0.000
126	A	125	LYS	1	0.799	0.883	8.855	0.628	0.628	0.000	0.000	0.000	0.000
127	A	126	ALA	0	-0.054	-0.012	6.250	0.167	0.167	0.000	0.000	0.000	0.000
128	A	127	GLY	0	0.048	0.031	8.246	-0.137	-0.137	0.000	0.000	0.000	0.000
129	A	128	PRO	0	0.011	-0.012	8.292	-0.185	-0.185	0.000	0.000	0.000	0.000
130	A	129	ASP	-1	-0.880	-0.927	9.408	-0.845	-0.845	0.000	0.000	0.000	0.000
131	A	130	ASP	-1	-0.892	-0.921	8.061	-0.561	-0.561	0.000	0.000	0.000	0.000
132	A	131	ASN	0	0.019	0.008	5.527	-0.078	-0.078	0.000	0.000	0.000	0.000
133	A	132	VAL	0	0.111	0.040	2.607	-0.799	-0.345	0.642	-0.253	-0.844	-0.001
134	A	133	GLY	0	0.040	0.023	5.316	-0.248	-0.224	-0.001	-0.001	-0.023	0.000
135	A	134	LYS	1	0.823	0.891	8.539	0.488	0.488	0.000	0.000	0.000	0.000
136	A	135	HIS	0	-0.024	-0.033	8.110	0.122	0.122	0.000	0.000	0.000	0.000
137	A	136	LEU	0	0.048	0.025	8.708	-0.029	-0.029	0.000	0.000	0.000	0.000
138	A	137	ASP	-1	-0.850	-0.905	10.504	0.148	0.148	0.000	0.000	0.000	0.000
139	A	138	ILE	0	-0.075	-0.040	13.162	-0.046	-0.046	0.000	0.000	0.000	0.000
140	A	139	PHE	0	0.057	0.028	13.333	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	140	ASN	0	0.038	0.012	13.464	-0.030	-0.030	0.000	0.000	0.000	0.000
142	A	141	ARG	1	0.798	0.896	16.293	-0.055	-0.055	0.000	0.000	0.000	0.000
143	A	142	ARG	1	0.896	0.940	17.315	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	143	ALA	0	0.053	0.033	18.924	-0.014	-0.014	0.000	0.000	0.000	0.000
145	A	144	ARG	1	0.910	0.963	17.212	-0.314	-0.314	0.000	0.000	0.000	0.000
146	A	145	ARG	1	0.859	0.918	21.131	-0.111	-0.111	0.000	0.000	0.000	0.000
147	A	146	GLY	0	0.029	0.044	23.897	-0.014	-0.014	0.000	0.000	0.000	0.000
148	A	147	GLN	0	-0.058	-0.035	22.633	-0.021	-0.021	0.000	0.000	0.000	0.000
149	A	148	CYS	0	-0.083	-0.054	21.768	0.014	0.014	0.000	0.000	0.000	0.000
150	A	149	PHE	0	-0.041	-0.001	21.013	-0.018	-0.018	0.000	0.000	0.000	0.000
151	A	150	GLN	0	0.006	0.002	22.970	-0.018	-0.018	0.000	0.000	0.000	0.000
152	A	151	ALA	0	0.048	0.017	24.754	0.013	0.013	0.000	0.000	0.000	0.000
153	A	152	PRO	0	0.050	0.040	23.605	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	153	CYS	0	-0.070	-0.028	25.594	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	154	LEU	0	0.029	0.018	26.873	0.014	0.014	0.000	0.000	0.000	0.000
156	A	155	GLY	0	0.013	0.012	28.015	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	156	THR	0	-0.039	-0.040	29.215	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	157	ARG	1	0.989	0.971	30.993	-0.020	-0.020	0.000	0.000	0.000	0.000
159	A	158	GLU	-1	-0.948	-0.961	31.983	0.046	0.046	0.000	0.000	0.000	0.000
160	A	159	PHE	0	-0.023	-0.008	32.751	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	160	PRO	0	0.045	0.032	30.619	0.005	0.005	0.000	0.000	0.000	0.000
162	A	161	ALA	0	-0.005	0.000	26.710	0.006	0.006	0.000	0.000	0.000	0.000
163	A	162	SER	0	-0.017	-0.002	27.817	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	163	PHE	0	-0.004	-0.032	22.950	0.011	0.011	0.000	0.000	0.000	0.000
165	A	164	ALA	0	-0.013	0.001	24.579	-0.015	-0.015	0.000	0.000	0.000	0.000
166	A	165	LEU	0	-0.062	-0.032	17.359	0.009	0.009	0.000	0.000	0.000	0.000
167	A	166	LEU	0	-0.024	-0.002	20.649	-0.025	-0.025	0.000	0.000	0.000	0.000
168	A	167	GLY	0	-0.031	-0.022	19.836	0.023	0.023	0.000	0.000	0.000	0.000
169	A	168	ASP	-1	-0.868	-0.915	16.918	0.736	0.736	0.000	0.000	0.000	0.000
170	A	169	ASP	-1	-0.937	-0.961	19.315	0.516	0.516	0.000	0.000	0.000	0.000
171	A	170	ASP	-1	-0.843	-0.918	22.079	0.292	0.292	0.000	0.000	0.000	0.000
172	A	171	THR	0	-0.112	-0.069	21.934	0.008	0.008	0.000	0.000	0.000	0.000
173	A	172	PRO	0	0.033	0.023	24.551	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	173	PRO	0	0.000	-0.012	28.435	0.001	0.001	0.000	0.000	0.000	0.000
175	A	174	ALA	0	0.008	0.010	30.510	-0.020	-0.020	0.000	0.000	0.000	0.000
176	A	175	SER	0	-0.033	-0.022	32.279	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	176	ASP	-1	-0.862	-0.927	35.349	0.147	0.147	0.000	0.000	0.000	0.000
178	A	177	PRO	0	-0.003	0.000	36.705	0.007	0.007	0.000	0.000	0.000	0.000
179	A	178	ALA	0	-0.038	-0.025	37.937	0.001	0.001	0.000	0.000	0.000	0.000
180	A	179	LEU	0	-0.048	-0.041	32.371	0.002	0.002	0.000	0.000	0.000	0.000
181	A	180	SER	0	0.022	0.020	33.239	0.011	0.011	0.000	0.000	0.000	0.000
182	A	181	GLY	0	-0.002	0.004	34.147	-0.013	-0.013	0.000	0.000	0.000	0.000
183	A	182	GLU	-1	-0.831	-0.894	31.184	0.288	0.288	0.000	0.000	0.000	0.000
184	A	183	ARG	1	0.815	0.891	32.310	-0.199	-0.199	0.000	0.000	0.000	0.000
185	A	184	ASP	-1	-0.801	-0.878	32.063	0.213	0.213	0.000	0.000	0.000	0.000
186	A	185	LEU	0	-0.008	-0.007	29.430	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	186	GLY	0	0.013	0.017	32.128	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	187	TRP	0	-0.062	-0.032	27.161	0.012	0.012	0.000	0.000	0.000	0.000
189	A	188	MET	0	-0.013	-0.004	26.315	-0.012	-0.012	0.000	0.000	0.000	0.000
190	A	189	LEU	0	-0.017	-0.004	24.735	0.011	0.011	0.000	0.000	0.000	0.000
191	A	190	HIS	0	-0.068	-0.039	17.881	-0.033	-0.033	0.000	0.000	0.000	0.000
192	A	191	ASP	-1	-0.721	-0.866	17.862	0.199	0.199	0.000	0.000	0.000	0.000
193	A	192	ILE	0	-0.055	-0.021	20.641	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	193	ASP	-1	-0.828	-0.893	19.183	0.120	0.120	0.000	0.000	0.000	0.000
195	A	194	PHE	0	-0.004	-0.012	15.055	-0.018	-0.018	0.000	0.000	0.000	0.000
196	A	195	ALA	0	-0.039	-0.006	17.078	-0.044	-0.044	0.000	0.000	0.000	0.000
197	A	196	ASP	-1	-0.806	-0.896	18.661	0.006	0.006	0.000	0.000	0.000	0.000
198	A	197	GLY	0	0.012	0.006	20.719	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	198	MET	0	-0.094	-0.064	21.693	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	199	THR	0	-0.056	-0.033	24.419	0.017	0.017	0.000	0.000	0.000	0.000
201	A	200	PRO	0	-0.028	-0.008	23.804	0.012	0.012	0.000	0.000	0.000	0.000
202	A	201	ARG	1	0.898	0.928	20.407	-0.168	-0.168	0.000	0.000	0.000	0.000
203	A	202	PHE	0	0.006	-0.001	24.269	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	203	PHE	0	0.098	0.045	23.348	0.014	0.014	0.000	0.000	0.000	0.000
205	A	204	ARG	1	0.811	0.884	25.506	-0.211	-0.211	0.000	0.000	0.000	0.000
206	A	205	ALA	0	0.012	0.022	26.561	0.022	0.022	0.000	0.000	0.000	0.000
207	A	206	ARG	1	0.878	0.904	26.315	-0.336	-0.336	0.000	0.000	0.000	0.000
208	A	207	MET	0	-0.053	-0.011	27.239	0.020	0.020	0.000	0.000	0.000	0.000
209	A	208	VAL	0	0.007	-0.009	27.895	-0.015	-0.015	0.000	0.000	0.000	0.000
210	A	209	ASP	-1	-0.851	-0.909	28.603	0.262	0.262	0.000	0.000	0.000	0.000
211	A	210	GLY	0	0.042	0.010	29.586	0.006	0.006	0.000	0.000	0.000	0.000
212	A	211	LEU	0	-0.003	0.012	22.133	0.003	0.003	0.000	0.000	0.000	0.000
213	A	212	VAL	0	-0.019	-0.004	24.340	-0.014	-0.014	0.000	0.000	0.000	0.000
214	A	213	ALA	0	-0.017	-0.014	20.953	0.020	0.020	0.000	0.000	0.000	0.000
215	A	214	VAL	0	-0.017	-0.027	18.280	-0.049	-0.049	0.000	0.000	0.000	0.000
216	A	215	PRO	0	-0.008	0.011	17.980	0.058	0.058	0.000	0.000	0.000	0.000
217	A	216	PRO	0	0.044	0.029	13.904	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	217	PRO	0	-0.036	-0.038	13.134	-0.055	-0.055	0.000	0.000	0.000	0.000
219	A	218	GLN	0	-0.071	-0.027	12.942	-0.134	-0.134	0.000	0.000	0.000	0.000
220	A	219	ASP	-1	-0.801	-0.898	16.580	0.561	0.561	0.000	0.000	0.000	0.000
221	A	220	GLY	0	-0.029	-0.002	19.711	-0.047	-0.047	0.000	0.000	0.000	0.000
222	A	221	GLY	0	-0.039	-0.017	21.905	-0.008	-0.008	0.000	0.000	0.000	0.000
223	A	222	VAL	0	-0.105	-0.054	22.851	-0.016	-0.016	0.000	0.000	0.000	0.000

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