FMO DATABASE

FMODB ID: 7GVYK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2496366.807521
FMO2-HF: Nuclear repulsion	2408664.682929
FMO2-HF: Total energy	-87702.124592
FMO2-MP2: Total energy	-87956.663918

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.
-0.409	3.054	2.643	-1.922	-4.186	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 : -0.006 / q_NPA : -0.011

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	-0.065	-0.045	3.808	-0.332	1.439	-0.031	-0.847	-0.894	0.001
4	A	3	TYR	0	-0.044	-0.052	6.391	0.275	0.275	0.000	0.000	0.000	0.000
5	A	4	GLY	0	0.012	0.024	9.651	-0.141	-0.141	0.000	0.000	0.000	0.000
6	A	5	VAL	0	-0.024	-0.012	12.339	-0.060	-0.060	0.000	0.000	0.000	0.000
7	A	6	ARG	0	0.028	0.012	14.671	-0.009	-0.009	0.000	0.000	0.000	0.000
8	A	7	LEU	0	-0.058	-0.026	18.413	-0.043	-0.043	0.000	0.000	0.000	0.000
9	A	8	HIS	0	0.031	0.038	20.649	0.012	0.012	0.000	0.000	0.000	0.000
10	A	9	VAL	0	0.057	0.030	23.379	-0.024	-0.024	0.000	0.000	0.000	0.000
11	A	10	TRP	0	-0.025	-0.020	25.909	0.008	0.008	0.000	0.000	0.000	0.000
12	A	11	GLY	0	0.020	0.006	29.697	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.932	-0.964	32.785	0.067	0.067	0.000	0.000	0.000	0.000
14	A	13	ARG	1	0.861	0.940	35.386	-0.065	-0.065	0.000	0.000	0.000	0.000
15	A	14	ALA	0	0.022	0.020	31.539	0.000	0.000	0.000	0.000	0.000	0.000
16	A	15	LEU	0	-0.034	-0.019	32.287	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	16	PHE	0	0.043	0.027	27.457	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	17	THR	0	-0.032	-0.016	30.718	0.004	0.004	0.000	0.000	0.000	0.000
19	A	18	ARG	1	0.929	0.945	31.328	-0.133	-0.133	0.000	0.000	0.000	0.000
20	A	19	PRO	0	-0.024	-0.006	29.990	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	20	GLU	-1	-0.814	-0.900	32.864	0.119	0.119	0.000	0.000	0.000	0.000
22	A	21	MET	0	-0.044	-0.009	35.611	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	22	LYS	1	0.950	0.976	34.525	-0.064	-0.064	0.000	0.000	0.000	0.000
24	A	23	VAL	0	-0.014	-0.002	38.269	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	24	GLU	-1	-0.944	-0.973	41.001	0.063	0.063	0.000	0.000	0.000	0.000
26	A	25	ARG	1	0.870	0.941	36.424	-0.057	-0.057	0.000	0.000	0.000	0.000
27	A	26	VAL	0	0.056	0.013	36.928	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	27	SER	0	-0.060	-0.043	33.376	0.002	0.002	0.000	0.000	0.000	0.000
29	A	28	TYR	0	-0.007	-0.013	29.200	0.003	0.003	0.000	0.000	0.000	0.000
30	A	29	ASP	-1	-0.846	-0.916	32.605	0.147	0.147	0.000	0.000	0.000	0.000
31	A	30	ILE	0	-0.002	0.003	26.748	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	31	ILE	0	-0.049	-0.013	23.947	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	32	THR	0	0.025	0.013	24.609	0.015	0.015	0.000	0.000	0.000	0.000
34	A	33	PRO	0	0.066	0.026	19.532	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	34	SER	0	0.002	0.022	20.099	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	35	ALA	0	-0.001	-0.004	21.175	-0.021	-0.021	0.000	0.000	0.000	0.000
37	A	36	ALA	0	0.032	0.008	20.242	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	37	ARG	1	0.792	0.866	15.535	-0.180	-0.180	0.000	0.000	0.000	0.000
39	A	38	GLY	0	-0.012	-0.003	18.252	-0.029	-0.029	0.000	0.000	0.000	0.000
40	A	39	ILE	0	-0.020	-0.010	20.822	-0.029	-0.029	0.000	0.000	0.000	0.000
41	A	40	LEU	0	-0.001	-0.005	15.280	-0.019	-0.019	0.000	0.000	0.000	0.000
42	A	41	GLU	-1	-0.902	-0.966	15.771	0.008	0.008	0.000	0.000	0.000	0.000
43	A	42	ALA	0	-0.026	0.008	17.637	-0.036	-0.036	0.000	0.000	0.000	0.000
44	A	43	ILE	0	-0.038	-0.018	18.328	-0.027	-0.027	0.000	0.000	0.000	0.000
45	A	44	HIS	0	-0.066	-0.087	12.386	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	45	TRP	0	0.103	0.065	13.247	0.003	0.003	0.000	0.000	0.000	0.000
47	A	46	LYS	1	0.907	0.950	12.366	0.332	0.332	0.000	0.000	0.000	0.000
48	A	47	PRO	0	0.070	0.036	12.242	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	48	ALA	0	0.005	0.031	8.349	0.018	0.018	0.000	0.000	0.000	0.000
50	A	49	ILE	0	-0.035	-0.008	7.096	-0.232	-0.232	0.000	0.000	0.000	0.000
51	A	50	ARG	1	0.977	0.994	8.473	-0.382	-0.382	0.000	0.000	0.000	0.000
52	A	51	TRP	0	-0.011	-0.002	9.502	0.102	0.102	0.000	0.000	0.000	0.000
53	A	52	VAL	0	-0.019	-0.022	10.296	-0.035	-0.035	0.000	0.000	0.000	0.000
54	A	53	VAL	0	-0.009	-0.009	12.523	0.029	0.029	0.000	0.000	0.000	0.000
55	A	54	ASP	-1	-0.790	-0.892	13.201	0.935	0.935	0.000	0.000	0.000	0.000
56	A	55	SER	0	-0.046	-0.023	16.148	-0.026	-0.026	0.000	0.000	0.000	0.000
57	A	56	ILE	0	0.024	0.019	19.736	-0.016	-0.016	0.000	0.000	0.000	0.000
58	A	57	GLN	0	0.051	0.040	22.758	0.021	0.021	0.000	0.000	0.000	0.000
59	A	58	VAL	0	-0.030	-0.032	25.516	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	59	LEU	0	-0.010	-0.008	27.863	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	60	LYS	1	0.904	0.958	30.901	-0.127	-0.127	0.000	0.000	0.000	0.000
62	A	61	PRO	0	0.024	0.011	34.013	0.006	0.006	0.000	0.000	0.000	0.000
63	A	62	ILE	0	0.019	0.019	33.097	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	63	CYS	0	-0.023	-0.004	36.464	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	64	PHE	0	0.007	-0.005	36.014	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	65	GLU	-1	-0.833	-0.938	40.437	0.068	0.068	0.000	0.000	0.000	0.000
67	A	66	SER	0	-0.028	-0.009	42.024	0.000	0.000	0.000	0.000	0.000	0.000
68	A	67	ILE	0	-0.028	-0.006	41.428	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	68	ARG	1	0.872	0.915	44.037	-0.046	-0.046	0.000	0.000	0.000	0.000
70	A	69	ARG	1	0.885	0.954	38.612	-0.046	-0.046	0.000	0.000	0.000	0.000
71	A	70	ASN	0	-0.020	-0.060	45.376	0.003	0.003	0.000	0.000	0.000	0.000
72	A	71	GLU	-1	-0.899	-0.931	47.203	0.018	0.018	0.000	0.000	0.000	0.000
73	A	72	VAL	0	-0.016	0.024	49.585	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	73	GLY	0	-0.023	-0.015	52.110	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	74	SER	0	-0.005	-0.018	55.773	0.001	0.001	0.000	0.000	0.000	0.000
76	A	75	LYS	1	0.846	0.941	58.549	-0.019	-0.019	0.000	0.000	0.000	0.000
77	A	76	LEU	0	0.045	0.049	53.151	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	77	SER	0	0.033	0.008	56.336	0.002	0.002	0.000	0.000	0.000	0.000
79	A	78	ALA	0	0.062	0.028	58.324	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	79	ALA	0	0.037	0.006	60.567	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	80	SER	0	0.008	0.012	60.987	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	81	ILE	0	0.064	0.037	57.787	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	82	SER	0	-0.011	0.000	61.954	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	83	LYS	1	0.959	0.959	65.258	-0.021	-0.021	0.000	0.000	0.000	0.000
85	A	84	ALA	0	0.032	0.037	63.447	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	85	ILE	0	0.023	0.014	62.718	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	86	LYS	1	0.878	0.940	66.272	-0.025	-0.025	0.000	0.000	0.000	0.000
88	A	87	ALA	0	-0.040	-0.015	68.579	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	88	GLY	0	0.006	0.019	68.230	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	89	ARG	1	0.827	0.904	65.389	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	90	THR	0	0.080	0.014	61.139	0.001	0.001	0.000	0.000	0.000	0.000
92	A	91	ASP	-1	-0.827	-0.897	60.987	0.015	0.015	0.000	0.000	0.000	0.000
93	A	92	GLU	-1	-0.916	-0.975	59.991	0.017	0.017	0.000	0.000	0.000	0.000
94	A	93	LEU	0	-0.002	-0.003	59.317	0.001	0.001	0.000	0.000	0.000	0.000
95	A	94	VAL	0	-0.031	-0.004	55.786	0.002	0.002	0.000	0.000	0.000	0.000
96	A	95	LYS	1	0.993	0.996	55.300	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	96	TYR	0	-0.066	-0.068	54.825	0.000	0.000	0.000	0.000	0.000	0.000
98	A	97	VAL	0	0.019	0.026	52.230	0.002	0.002	0.000	0.000	0.000	0.000
99	A	98	GLU	-1	-0.964	-1.005	50.804	0.019	0.019	0.000	0.000	0.000	0.000
100	A	99	GLU	-1	-0.816	-0.928	49.879	0.026	0.026	0.000	0.000	0.000	0.000
101	A	100	ASP	-1	-0.888	-0.931	49.706	0.043	0.043	0.000	0.000	0.000	0.000
102	A	101	ARG	1	0.956	0.967	46.581	-0.025	-0.025	0.000	0.000	0.000	0.000
103	A	102	GLN	0	-0.001	-0.002	45.356	0.002	0.002	0.000	0.000	0.000	0.000
104	A	103	GLN	0	-0.017	0.010	45.714	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	104	ARG	1	0.865	0.957	38.950	-0.034	-0.034	0.000	0.000	0.000	0.000
106	A	105	ALA	0	0.010	0.005	42.062	0.003	0.003	0.000	0.000	0.000	0.000
107	A	106	ALA	0	-0.002	0.006	39.167	0.002	0.002	0.000	0.000	0.000	0.000
108	A	107	THR	0	0.013	0.020	39.907	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	108	VAL	0	-0.028	-0.010	36.987	0.005	0.005	0.000	0.000	0.000	0.000
110	A	109	LEU	0	0.027	0.018	32.420	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	110	ARG	1	0.917	0.949	36.374	-0.086	-0.086	0.000	0.000	0.000	0.000
112	A	111	GLU	-1	-0.988	-1.004	36.310	0.095	0.095	0.000	0.000	0.000	0.000
113	A	112	VAL	0	0.013	0.027	30.840	0.007	0.007	0.000	0.000	0.000	0.000
114	A	113	GLY	0	0.010	-0.036	29.638	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	114	TYR	0	0.010	0.000	25.518	0.005	0.005	0.000	0.000	0.000	0.000
116	A	115	ILE	0	0.032	0.025	21.811	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	116	ILE	0	-0.025	-0.013	18.390	0.018	0.018	0.000	0.000	0.000	0.000
118	A	117	ALA	0	0.029	0.025	17.115	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	118	ALA	0	0.007	0.009	14.174	0.013	0.013	0.000	0.000	0.000	0.000
120	A	119	HIS	1	0.837	0.925	7.709	-1.177	-1.177	0.000	0.000	0.000	0.000
121	A	120	PHE	0	0.004	0.009	5.905	-0.045	-0.045	0.000	0.000	0.000	0.000
122	A	121	GLU	-1	-0.902	-0.964	4.640	1.605	1.835	-0.001	-0.028	-0.202	0.000
123	A	122	MET	0	-0.059	-0.033	2.345	-0.444	0.391	2.110	-0.777	-2.167	0.000
124	A	123	THR	0	-0.032	-0.029	4.386	-0.038	0.095	-0.001	-0.026	-0.107	0.000
125	A	124	ASP	-1	-0.882	-0.953	7.012	-0.760	-0.760	0.000	0.000	0.000	0.000
126	A	125	LYS	1	0.899	0.947	8.861	0.345	0.345	0.000	0.000	0.000	0.000
127	A	126	ALA	0	-0.070	-0.017	6.517	0.062	0.062	0.000	0.000	0.000	0.000
128	A	127	GLY	0	0.037	0.019	8.423	-0.061	-0.061	0.000	0.000	0.000	0.000
129	A	128	PRO	0	0.007	-0.009	8.038	-0.263	-0.263	0.000	0.000	0.000	0.000
130	A	129	ASP	-1	-0.899	-0.945	8.838	-1.103	-1.103	0.000	0.000	0.000	0.000
131	A	130	ASP	-1	-0.909	-0.938	7.662	-0.745	-0.745	0.000	0.000	0.000	0.000
132	A	131	ASN	0	0.011	-0.004	4.896	-0.221	-0.221	0.000	0.000	0.000	0.000
133	A	132	VAL	0	0.108	0.040	2.633	-0.485	-0.015	0.567	-0.243	-0.794	-0.001
134	A	133	GLY	0	0.035	0.022	5.332	-0.046	-0.022	-0.001	-0.001	-0.022	0.000
135	A	134	LYS	1	0.917	0.966	8.547	0.763	0.763	0.000	0.000	0.000	0.000
136	A	135	HIS	0	-0.039	-0.037	8.305	0.210	0.210	0.000	0.000	0.000	0.000
137	A	136	LEU	0	0.041	0.024	8.866	0.039	0.039	0.000	0.000	0.000	0.000
138	A	137	ASP	-1	-0.935	-0.965	10.521	-0.030	-0.030	0.000	0.000	0.000	0.000
139	A	138	ILE	0	-0.082	-0.041	13.184	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	139	PHE	0	0.051	0.024	13.409	0.008	0.008	0.000	0.000	0.000	0.000
141	A	140	ASN	0	0.080	0.034	13.593	0.013	0.013	0.000	0.000	0.000	0.000
142	A	141	ARG	1	0.883	0.952	16.624	0.142	0.142	0.000	0.000	0.000	0.000
143	A	142	ARG	1	0.925	0.984	17.599	0.101	0.101	0.000	0.000	0.000	0.000
144	A	143	ALA	0	0.065	0.040	18.959	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	144	ARG	1	0.914	0.961	17.515	-0.138	-0.138	0.000	0.000	0.000	0.000
146	A	145	ARG	1	0.828	0.893	21.170	0.002	0.002	0.000	0.000	0.000	0.000
147	A	146	GLY	0	0.029	0.044	23.929	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	147	GLN	0	-0.061	-0.038	22.690	-0.020	-0.020	0.000	0.000	0.000	0.000
149	A	148	CYS	0	-0.052	-0.034	21.792	0.008	0.008	0.000	0.000	0.000	0.000
150	A	149	PHE	0	-0.031	-0.001	21.055	-0.015	-0.015	0.000	0.000	0.000	0.000
151	A	150	GLN	0	-0.024	-0.011	22.998	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	151	ALA	0	0.040	0.007	24.781	0.008	0.008	0.000	0.000	0.000	0.000
153	A	152	PRO	0	0.037	0.039	23.713	0.001	0.001	0.000	0.000	0.000	0.000
154	A	153	CYS	0	-0.040	0.004	25.620	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	154	LEU	0	0.012	0.010	26.898	0.015	0.015	0.000	0.000	0.000	0.000
156	A	155	GLY	0	0.008	0.009	28.005	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	156	THR	0	-0.043	-0.047	29.204	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	157	ARG	1	1.007	0.966	30.955	-0.020	-0.020	0.000	0.000	0.000	0.000
159	A	158	GLU	-1	-0.986	-0.983	32.016	0.043	0.043	0.000	0.000	0.000	0.000
160	A	159	PHE	0	-0.026	-0.007	32.675	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	160	PRO	0	0.050	0.035	30.652	0.005	0.005	0.000	0.000	0.000	0.000
162	A	161	ALA	0	-0.005	-0.003	26.733	0.007	0.007	0.000	0.000	0.000	0.000
163	A	162	SER	0	-0.010	0.000	27.840	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	163	PHE	0	-0.011	-0.033	23.251	0.011	0.011	0.000	0.000	0.000	0.000
165	A	164	ALA	0	-0.009	0.003	24.575	-0.016	-0.016	0.000	0.000	0.000	0.000
166	A	165	LEU	0	-0.057	-0.030	17.285	0.011	0.011	0.000	0.000	0.000	0.000
167	A	166	LEU	0	-0.001	0.004	20.655	-0.020	-0.020	0.000	0.000	0.000	0.000
168	A	167	GLY	0	-0.040	-0.028	19.844	0.011	0.011	0.000	0.000	0.000	0.000
169	A	168	ASP	-1	-0.890	-0.917	17.127	0.569	0.569	0.000	0.000	0.000	0.000
170	A	169	ASP	-1	-0.921	-0.955	19.315	0.429	0.429	0.000	0.000	0.000	0.000
171	A	170	ASP	-1	-0.831	-0.901	22.054	0.247	0.247	0.000	0.000	0.000	0.000
172	A	171	THR	0	-0.101	-0.075	21.789	0.024	0.024	0.000	0.000	0.000	0.000
173	A	172	PRO	0	0.029	0.011	24.534	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	173	PRO	0	0.005	0.017	28.331	0.004	0.004	0.000	0.000	0.000	0.000
175	A	174	ALA	0	-0.033	-0.039	30.571	-0.019	-0.019	0.000	0.000	0.000	0.000
176	A	175	SER	0	-0.030	-0.006	32.254	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	176	ASP	-1	-0.853	-0.929	35.326	0.133	0.133	0.000	0.000	0.000	0.000
178	A	177	PRO	0	-0.001	0.002	36.680	0.008	0.008	0.000	0.000	0.000	0.000
179	A	178	ALA	0	-0.035	-0.022	37.947	0.002	0.002	0.000	0.000	0.000	0.000
180	A	179	LEU	0	-0.067	-0.055	32.261	0.004	0.004	0.000	0.000	0.000	0.000
181	A	180	SER	0	-0.014	0.001	33.215	0.012	0.012	0.000	0.000	0.000	0.000
182	A	181	GLY	0	-0.011	0.000	34.105	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	182	GLU	-1	-0.889	-0.961	31.547	0.277	0.277	0.000	0.000	0.000	0.000
184	A	183	ARG	1	0.877	0.947	32.294	-0.192	-0.192	0.000	0.000	0.000	0.000
185	A	184	ASP	-1	-0.804	-0.890	32.063	0.227	0.227	0.000	0.000	0.000	0.000
186	A	185	LEU	0	-0.006	-0.005	29.137	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	186	GLY	0	0.011	0.015	32.102	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	187	TRP	0	-0.061	-0.030	27.077	0.012	0.012	0.000	0.000	0.000	0.000
189	A	188	MET	0	-0.023	-0.006	26.530	-0.016	-0.016	0.000	0.000	0.000	0.000
190	A	189	LEU	0	-0.004	-0.005	24.589	0.013	0.013	0.000	0.000	0.000	0.000
191	A	190	HIS	0	-0.069	-0.043	17.659	-0.036	-0.036	0.000	0.000	0.000	0.000
192	A	191	ASP	-1	-0.711	-0.872	17.947	0.236	0.236	0.000	0.000	0.000	0.000
193	A	192	ILE	0	-0.063	-0.022	20.440	0.000	0.000	0.000	0.000	0.000	0.000
194	A	193	ASP	-1	-0.891	-0.954	19.340	0.203	0.203	0.000	0.000	0.000	0.000
195	A	194	PHE	0	-0.025	-0.026	15.131	-0.015	-0.015	0.000	0.000	0.000	0.000
196	A	195	ALA	0	-0.054	-0.009	17.067	-0.041	-0.041	0.000	0.000	0.000	0.000
197	A	196	ASP	-1	-0.826	-0.927	18.652	0.067	0.067	0.000	0.000	0.000	0.000
198	A	197	GLY	0	-0.010	-0.004	20.716	-0.015	-0.015	0.000	0.000	0.000	0.000
199	A	198	MET	0	-0.094	-0.050	21.684	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	199	THR	0	-0.045	-0.015	24.216	0.013	0.013	0.000	0.000	0.000	0.000
201	A	200	PRO	0	-0.003	0.004	23.791	0.016	0.016	0.000	0.000	0.000	0.000
202	A	201	ARG	1	1.006	0.995	20.223	-0.257	-0.257	0.000	0.000	0.000	0.000
203	A	202	PHE	0	-0.010	-0.003	24.253	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	203	PHE	0	0.090	0.042	23.334	0.020	0.020	0.000	0.000	0.000	0.000
205	A	204	ARG	1	0.822	0.900	25.487	-0.230	-0.230	0.000	0.000	0.000	0.000
206	A	205	ALA	0	0.015	0.020	26.547	0.023	0.023	0.000	0.000	0.000	0.000
207	A	206	ARG	1	0.928	0.952	26.569	-0.339	-0.339	0.000	0.000	0.000	0.000
208	A	207	MET	0	-0.057	-0.013	27.239	0.018	0.018	0.000	0.000	0.000	0.000
209	A	208	VAL	0	0.020	-0.004	27.791	-0.014	-0.014	0.000	0.000	0.000	0.000
210	A	209	ASP	-1	-0.851	-0.911	28.580	0.249	0.249	0.000	0.000	0.000	0.000
211	A	210	GLY	0	0.015	0.001	29.562	0.002	0.002	0.000	0.000	0.000	0.000
212	A	211	LEU	0	-0.009	0.006	22.327	0.003	0.003	0.000	0.000	0.000	0.000
213	A	212	VAL	0	-0.005	0.004	24.148	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	213	ALA	0	-0.014	-0.013	20.916	0.018	0.018	0.000	0.000	0.000	0.000
215	A	214	VAL	0	-0.027	-0.031	18.254	-0.045	-0.045	0.000	0.000	0.000	0.000
216	A	215	PRO	0	-0.029	0.002	17.961	0.059	0.059	0.000	0.000	0.000	0.000
217	A	216	PRO	0	0.074	0.039	13.791	-0.021	-0.021	0.000	0.000	0.000	0.000
218	A	217	PRO	0	-0.040	-0.037	13.006	-0.054	-0.054	0.000	0.000	0.000	0.000
219	A	218	GLN	0	-0.081	-0.030	12.435	-0.143	-0.143	0.000	0.000	0.000	0.000
220	A	219	ASP	-1	-0.801	-0.906	16.561	0.630	0.630	0.000	0.000	0.000	0.000
221	A	220	GLY	0	-0.027	0.011	19.691	-0.048	-0.048	0.000	0.000	0.000	0.000
222	A	221	GLY	0	-0.028	-0.013	21.923	-0.014	-0.014	0.000	0.000	0.000	0.000
223	A	222	VAL	0	-0.101	-0.051	22.832	-0.014	-0.014	0.000	0.000	0.000	0.000

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