FMO DATABASE

FMODB ID: GYNN1

Calculation Name: 2PVP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PVP

Chain ID: A

ChEMBL ID:

UniProt ID: P56191

Base Structure: X-ray

Registration Date: 2023-09-26

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	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	329
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5127418.185987
FMO2-HF: Nuclear repulsion	4997405.901008
FMO2-HF: Total energy	-130012.284979
FMO2-MP2: Total energy	-130397.480886

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.
-128.43	-128.532	11.853	-6.234	-5.516	-0.062

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 : 1 / q_Mulliken : 0.890 / q_NPA : 0.934

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	GLU	-1	-0.807	-0.876	3.872	-32.683	-30.990	-0.013	-0.726	-0.953	0.002
4	A	3	PHE	0	0.028	-0.017	5.596	0.884	0.884	0.000	0.000	0.000	0.000
5	A	4	CYS	0	-0.048	-0.017	9.680	0.816	0.816	0.000	0.000	0.000	0.000
6	A	5	VAL	0	0.014	0.013	13.298	-0.075	-0.075	0.000	0.000	0.000	0.000
7	A	6	LEU	0	-0.015	0.002	15.783	0.475	0.475	0.000	0.000	0.000	0.000
8	A	7	PHE	0	0.010	-0.005	19.295	0.151	0.151	0.000	0.000	0.000	0.000
9	A	8	GLY	0	0.037	0.010	22.044	0.140	0.140	0.000	0.000	0.000	0.000
10	A	9	GLY	0	0.048	0.015	25.843	0.032	0.032	0.000	0.000	0.000	0.000
11	A	10	ALA	0	-0.028	-0.006	28.150	0.255	0.255	0.000	0.000	0.000	0.000
12	A	11	SER	0	-0.047	-0.035	29.379	0.338	0.338	0.000	0.000	0.000	0.000
13	A	12	PHE	0	0.032	0.007	31.528	-0.036	-0.036	0.000	0.000	0.000	0.000
14	A	13	GLU	-1	-0.819	-0.889	28.600	-10.107	-10.107	0.000	0.000	0.000	0.000
15	A	14	HIS	0	-0.046	-0.026	28.011	-0.489	-0.489	0.000	0.000	0.000	0.000
16	A	15	GLU	-1	-0.904	-0.967	27.090	-10.546	-10.546	0.000	0.000	0.000	0.000
17	A	16	ILE	0	0.022	0.010	25.485	-0.295	-0.295	0.000	0.000	0.000	0.000
18	A	17	SER	0	-0.003	-0.008	23.079	-0.554	-0.554	0.000	0.000	0.000	0.000
19	A	18	ILE	0	0.003	-0.006	22.310	-0.733	-0.733	0.000	0.000	0.000	0.000
20	A	19	VAL	0	-0.040	-0.019	22.426	-0.500	-0.500	0.000	0.000	0.000	0.000
21	A	20	SER	0	0.005	-0.018	20.184	-0.438	-0.438	0.000	0.000	0.000	0.000
22	A	21	ALA	0	0.026	0.016	18.009	-0.888	-0.888	0.000	0.000	0.000	0.000
23	A	22	ILE	0	-0.048	-0.019	17.536	-0.806	-0.806	0.000	0.000	0.000	0.000
24	A	23	ALA	0	-0.004	0.004	18.430	-0.451	-0.451	0.000	0.000	0.000	0.000
25	A	24	LEU	0	0.005	-0.004	13.789	-0.755	-0.755	0.000	0.000	0.000	0.000
26	A	25	LYS	1	0.801	0.895	13.363	14.444	14.444	0.000	0.000	0.000	0.000
27	A	26	GLY	0	-0.014	-0.001	14.074	-0.686	-0.686	0.000	0.000	0.000	0.000
28	A	27	VAL	0	-0.035	-0.013	13.049	-0.463	-0.463	0.000	0.000	0.000	0.000
29	A	28	LEU	0	-0.022	-0.010	8.812	-1.210	-1.210	0.000	0.000	0.000	0.000
30	A	29	LYS	1	0.875	0.932	8.944	16.069	16.069	0.000	0.000	0.000	0.000
31	A	30	ASP	-1	-0.880	-0.936	9.549	-25.638	-25.638	0.000	0.000	0.000	0.000
32	A	31	ARG	1	0.876	0.943	4.202	30.801	30.933	-0.001	-0.016	-0.114	0.000
33	A	32	ILE	0	-0.064	-0.023	7.191	-1.064	-1.064	0.000	0.000	0.000	0.000
34	A	33	LYS	1	0.827	0.910	8.904	31.743	31.743	0.000	0.000	0.000	0.000
35	A	34	TYR	0	-0.020	-0.024	11.708	1.703	1.703	0.000	0.000	0.000	0.000
36	A	35	PHE	0	0.055	0.015	14.416	-0.341	-0.341	0.000	0.000	0.000	0.000
37	A	36	ILE	0	-0.027	-0.021	17.222	0.746	0.746	0.000	0.000	0.000	0.000
38	A	37	PHE	0	0.002	0.010	20.136	0.120	0.120	0.000	0.000	0.000	0.000
39	A	38	LEU	0	0.024	0.012	23.427	0.002	0.002	0.000	0.000	0.000	0.000
40	A	39	ASP	-1	-0.740	-0.850	26.160	-9.776	-9.776	0.000	0.000	0.000	0.000
41	A	40	GLU	-1	-0.763	-0.881	29.723	-9.517	-9.517	0.000	0.000	0.000	0.000
42	A	41	ASN	0	-0.136	-0.071	32.708	0.482	0.482	0.000	0.000	0.000	0.000
43	A	42	HIS	0	-0.098	-0.056	29.943	0.128	0.128	0.000	0.000	0.000	0.000
44	A	43	HIS	0	-0.036	0.000	29.817	-0.390	-0.390	0.000	0.000	0.000	0.000
45	A	44	PHE	0	0.053	0.018	23.461	-0.253	-0.253	0.000	0.000	0.000	0.000
46	A	45	TYR	0	-0.066	-0.059	24.838	0.265	0.265	0.000	0.000	0.000	0.000
47	A	46	LEU	0	-0.032	-0.006	18.122	-0.473	-0.473	0.000	0.000	0.000	0.000
48	A	47	ILE	0	-0.036	-0.025	21.155	0.603	0.603	0.000	0.000	0.000	0.000
49	A	48	GLU	-1	-0.799	-0.878	19.537	-15.965	-15.965	0.000	0.000	0.000	0.000
50	A	49	GLU	-1	-0.733	-0.862	16.051	-16.347	-16.347	0.000	0.000	0.000	0.000
51	A	50	SER	0	-0.035	-0.038	18.312	0.633	0.633	0.000	0.000	0.000	0.000
52	A	51	ASN	0	-0.098	-0.060	21.261	0.961	0.961	0.000	0.000	0.000	0.000
53	A	52	MET	0	0.000	0.022	18.146	0.484	0.484	0.000	0.000	0.000	0.000
54	A	53	HIS	0	0.010	-0.013	21.439	0.224	0.224	0.000	0.000	0.000	0.000
55	A	54	SER	0	0.091	0.032	24.239	0.153	0.153	0.000	0.000	0.000	0.000
56	A	55	LYS	1	0.913	0.961	27.443	9.861	9.861	0.000	0.000	0.000	0.000
57	A	56	TYR	0	-0.012	0.007	26.387	0.420	0.420	0.000	0.000	0.000	0.000
58	A	57	PHE	0	0.032	-0.005	23.540	0.187	0.187	0.000	0.000	0.000	0.000
59	A	58	ALA	0	0.026	0.023	28.452	0.189	0.189	0.000	0.000	0.000	0.000
60	A	59	GLN	0	-0.053	-0.033	31.464	0.260	0.260	0.000	0.000	0.000	0.000
61	A	60	ILE	0	0.021	0.007	27.552	0.088	0.088	0.000	0.000	0.000	0.000
62	A	61	LYS	1	0.844	0.892	30.708	9.330	9.330	0.000	0.000	0.000	0.000
63	A	62	GLU	-1	-0.841	-0.881	33.781	-8.484	-8.484	0.000	0.000	0.000	0.000
64	A	63	LYS	1	0.754	0.869	29.566	9.557	9.557	0.000	0.000	0.000	0.000
65	A	64	LYS	1	0.915	0.964	32.194	8.282	8.282	0.000	0.000	0.000	0.000
66	A	65	LEU	0	0.054	0.038	26.353	0.020	0.020	0.000	0.000	0.000	0.000
67	A	66	PRO	0	-0.040	-0.024	27.406	0.147	0.147	0.000	0.000	0.000	0.000
68	A	67	PRO	0	0.038	0.017	27.592	-0.458	-0.458	0.000	0.000	0.000	0.000
69	A	68	LEU	0	-0.088	-0.040	22.384	-0.108	-0.108	0.000	0.000	0.000	0.000
70	A	69	ILE	0	0.002	0.004	26.102	0.208	0.208	0.000	0.000	0.000	0.000
71	A	70	LEU	0	-0.001	0.016	21.438	-0.361	-0.361	0.000	0.000	0.000	0.000
72	A	71	THR	0	-0.011	-0.022	23.129	0.613	0.613	0.000	0.000	0.000	0.000
73	A	72	HIS	0	0.055	0.022	22.231	-0.937	-0.937	0.000	0.000	0.000	0.000
74	A	73	ASN	0	-0.032	-0.029	16.996	0.687	0.687	0.000	0.000	0.000	0.000
75	A	74	GLY	0	0.024	0.005	17.251	-1.273	-1.273	0.000	0.000	0.000	0.000
76	A	75	LEU	0	-0.003	0.014	19.171	0.854	0.854	0.000	0.000	0.000	0.000
77	A	76	LEU	0	-0.015	-0.003	21.659	-0.245	-0.245	0.000	0.000	0.000	0.000
78	A	77	LYS	1	0.971	0.986	24.056	12.651	12.651	0.000	0.000	0.000	0.000
79	A	78	ASN	0	0.036	0.009	25.666	-0.102	-0.102	0.000	0.000	0.000	0.000
80	A	79	SER	0	-0.039	-0.028	27.266	-0.181	-0.181	0.000	0.000	0.000	0.000
81	A	80	PHE	0	0.028	0.003	28.585	0.238	0.238	0.000	0.000	0.000	0.000
82	A	81	LEU	0	-0.004	0.004	27.834	0.296	0.296	0.000	0.000	0.000	0.000
83	A	82	GLY	0	0.009	0.023	30.381	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	83	ALA	0	-0.012	-0.008	27.343	-0.295	-0.295	0.000	0.000	0.000	0.000
85	A	84	LYS	1	0.896	0.944	20.778	14.211	14.211	0.000	0.000	0.000	0.000
86	A	85	ILE	0	0.032	0.018	19.246	-0.036	-0.036	0.000	0.000	0.000	0.000
87	A	86	ILE	0	-0.067	-0.028	16.887	-0.114	-0.114	0.000	0.000	0.000	0.000
88	A	87	GLU	-1	-0.855	-0.913	13.831	-20.388	-20.388	0.000	0.000	0.000	0.000
89	A	88	LEU	0	-0.021	-0.011	14.035	-0.568	-0.568	0.000	0.000	0.000	0.000
90	A	89	PRO	0	-0.005	0.012	9.076	0.107	0.107	0.000	0.000	0.000	0.000
91	A	90	LEU	0	0.033	0.018	9.135	1.595	1.595	0.000	0.000	0.000	0.000
92	A	91	VAL	0	-0.008	-0.001	11.830	-0.471	-0.471	0.000	0.000	0.000	0.000
93	A	92	ILE	0	-0.001	0.003	10.833	0.502	0.502	0.000	0.000	0.000	0.000
94	A	93	ASN	0	0.004	-0.001	14.968	0.747	0.747	0.000	0.000	0.000	0.000
95	A	94	LEU	0	0.011	-0.009	16.654	-0.079	-0.079	0.000	0.000	0.000	0.000
96	A	95	VAL	0	-0.033	0.027	20.193	0.485	0.485	0.000	0.000	0.000	0.000
97	A	96	HIS	0	0.014	0.027	22.260	-0.152	-0.152	0.000	0.000	0.000	0.000
98	A	97	GLY	0	0.109	0.054	25.915	0.285	0.285	0.000	0.000	0.000	0.000
99	A	98	GLY	0	-0.035	-0.012	28.553	-0.134	-0.134	0.000	0.000	0.000	0.000
100	A	99	ASP	-1	-0.749	-0.889	27.868	-10.533	-10.533	0.000	0.000	0.000	0.000
101	A	100	GLY	0	-0.060	-0.021	24.712	-0.346	-0.346	0.000	0.000	0.000	0.000
102	A	101	GLU	-1	-0.791	-0.906	24.343	-11.815	-11.815	0.000	0.000	0.000	0.000
103	A	102	ASP	-1	-0.755	-0.859	26.310	-10.106	-10.106	0.000	0.000	0.000	0.000
104	A	103	GLY	0	0.058	0.026	26.765	0.235	0.235	0.000	0.000	0.000	0.000
105	A	104	LYS	1	0.741	0.870	27.385	9.662	9.662	0.000	0.000	0.000	0.000
106	A	105	LEU	0	0.036	0.002	23.297	-0.192	-0.192	0.000	0.000	0.000	0.000
107	A	106	ALA	0	0.015	0.021	22.637	-0.459	-0.459	0.000	0.000	0.000	0.000
108	A	107	SER	0	-0.014	-0.030	23.713	-0.196	-0.196	0.000	0.000	0.000	0.000
109	A	108	LEU	0	-0.034	-0.023	25.390	-0.087	-0.087	0.000	0.000	0.000	0.000
110	A	109	LEU	0	-0.025	-0.007	19.416	-0.221	-0.221	0.000	0.000	0.000	0.000
111	A	110	GLU	-1	-0.859	-0.931	21.501	-14.325	-14.325	0.000	0.000	0.000	0.000
112	A	111	PHE	0	-0.051	-0.014	22.746	0.014	0.014	0.000	0.000	0.000	0.000
113	A	112	TYR	0	-0.066	-0.035	22.475	0.306	0.306	0.000	0.000	0.000	0.000
114	A	113	ARG	1	0.880	0.926	19.052	15.016	15.016	0.000	0.000	0.000	0.000
115	A	114	ILE	0	-0.026	0.004	16.803	-1.014	-1.014	0.000	0.000	0.000	0.000
116	A	115	ALA	0	0.027	0.011	13.800	0.391	0.391	0.000	0.000	0.000	0.000
117	A	116	PHE	0	-0.012	-0.019	15.123	-0.744	-0.744	0.000	0.000	0.000	0.000
118	A	117	ILE	0	0.001	0.011	10.665	0.068	0.068	0.000	0.000	0.000	0.000
119	A	118	GLY	0	0.011	-0.010	15.062	0.418	0.418	0.000	0.000	0.000	0.000
120	A	119	PRO	0	0.003	0.016	18.659	-0.326	-0.326	0.000	0.000	0.000	0.000
121	A	120	ARG	1	0.911	0.955	17.411	15.520	15.520	0.000	0.000	0.000	0.000
122	A	121	ILE	0	0.024	0.020	23.451	0.374	0.374	0.000	0.000	0.000	0.000
123	A	122	GLU	-1	-0.915	-0.961	26.976	-10.079	-10.079	0.000	0.000	0.000	0.000
124	A	123	ALA	0	0.036	0.022	24.981	0.312	0.312	0.000	0.000	0.000	0.000
125	A	124	SER	0	-0.037	-0.009	25.484	0.002	0.002	0.000	0.000	0.000	0.000
126	A	125	VAL	0	0.027	0.015	27.253	0.302	0.302	0.000	0.000	0.000	0.000
127	A	126	LEU	0	-0.011	-0.017	30.252	0.318	0.318	0.000	0.000	0.000	0.000
128	A	127	SER	0	-0.052	-0.012	27.582	0.106	0.106	0.000	0.000	0.000	0.000
129	A	128	TYR	0	-0.005	0.020	29.885	0.278	0.278	0.000	0.000	0.000	0.000
130	A	129	ASN	0	0.016	-0.003	31.141	0.303	0.303	0.000	0.000	0.000	0.000
131	A	130	LYS	1	0.901	0.932	31.293	9.322	9.322	0.000	0.000	0.000	0.000
132	A	131	TYR	0	0.013	0.013	35.900	0.077	0.077	0.000	0.000	0.000	0.000
133	A	132	LEU	0	-0.001	-0.009	34.893	0.072	0.072	0.000	0.000	0.000	0.000
134	A	133	THR	0	-0.013	-0.021	31.850	-0.050	-0.050	0.000	0.000	0.000	0.000
135	A	134	LYS	1	0.801	0.896	34.329	7.629	7.629	0.000	0.000	0.000	0.000
136	A	135	LEU	0	-0.035	-0.014	37.720	0.083	0.083	0.000	0.000	0.000	0.000
137	A	136	TYR	0	-0.007	-0.019	28.303	0.085	0.085	0.000	0.000	0.000	0.000
138	A	137	ALA	0	0.028	0.010	34.435	-0.030	-0.030	0.000	0.000	0.000	0.000
139	A	138	LYS	1	0.856	0.918	35.278	7.472	7.472	0.000	0.000	0.000	0.000
140	A	139	ASP	-1	-0.898	-0.935	36.958	-7.543	-7.543	0.000	0.000	0.000	0.000
141	A	140	LEU	0	-0.055	-0.017	30.823	0.014	0.014	0.000	0.000	0.000	0.000
142	A	141	GLY	0	-0.050	-0.016	35.189	-0.054	-0.054	0.000	0.000	0.000	0.000
143	A	142	ILE	0	-0.075	-0.029	32.189	0.061	0.061	0.000	0.000	0.000	0.000
144	A	143	LYS	1	0.847	0.922	36.497	7.335	7.335	0.000	0.000	0.000	0.000
145	A	144	THR	0	-0.001	-0.008	36.636	-0.230	-0.230	0.000	0.000	0.000	0.000
146	A	145	LEU	0	0.019	0.013	39.029	0.151	0.151	0.000	0.000	0.000	0.000
147	A	146	ASP	-1	-0.905	-0.946	42.006	-6.712	-6.712	0.000	0.000	0.000	0.000
148	A	147	TYR	0	-0.029	-0.039	42.792	-0.056	-0.056	0.000	0.000	0.000	0.000
149	A	148	VAL	0	0.013	0.016	45.149	0.091	0.091	0.000	0.000	0.000	0.000
150	A	149	LEU	0	-0.021	-0.009	42.563	-0.126	-0.126	0.000	0.000	0.000	0.000
151	A	150	LEU	0	-0.027	-0.001	45.834	0.164	0.164	0.000	0.000	0.000	0.000
152	A	151	ASN	0	0.032	-0.023	45.889	0.005	0.005	0.000	0.000	0.000	0.000
153	A	152	GLU	-1	-0.770	-0.878	47.521	-6.263	-6.263	0.000	0.000	0.000	0.000
154	A	153	LYS	1	0.833	0.921	49.838	6.321	6.321	0.000	0.000	0.000	0.000
155	A	154	ASN	0	-0.011	-0.006	50.531	0.218	0.218	0.000	0.000	0.000	0.000
156	A	155	ARG	1	0.882	0.947	49.304	6.286	6.286	0.000	0.000	0.000	0.000
157	A	156	ALA	0	-0.010	0.000	52.196	0.020	0.020	0.000	0.000	0.000	0.000
158	A	157	ASN	0	-0.034	-0.017	55.093	0.146	0.146	0.000	0.000	0.000	0.000
159	A	158	ALA	0	0.012	0.005	52.231	-0.027	-0.027	0.000	0.000	0.000	0.000
160	A	159	LEU	0	0.010	-0.009	53.430	-0.054	-0.054	0.000	0.000	0.000	0.000
161	A	160	ASP	-1	-0.915	-0.957	55.894	-5.306	-5.306	0.000	0.000	0.000	0.000
162	A	161	LEU	0	-0.048	-0.022	52.051	0.009	0.009	0.000	0.000	0.000	0.000
163	A	162	MET	0	-0.062	-0.006	49.106	-0.130	-0.130	0.000	0.000	0.000	0.000
164	A	163	ASN	0	0.002	0.001	49.364	0.078	0.078	0.000	0.000	0.000	0.000
165	A	164	PHE	0	-0.029	-0.017	47.204	0.007	0.007	0.000	0.000	0.000	0.000
166	A	165	ASN	0	-0.005	-0.004	52.550	0.076	0.076	0.000	0.000	0.000	0.000
167	A	166	PHE	0	0.002	0.024	51.801	-0.093	-0.093	0.000	0.000	0.000	0.000
168	A	167	PRO	0	-0.025	-0.014	49.317	0.080	0.080	0.000	0.000	0.000	0.000
169	A	168	PHE	0	0.006	-0.006	47.789	-0.068	-0.068	0.000	0.000	0.000	0.000
170	A	169	ILE	0	-0.029	-0.019	40.820	0.013	0.013	0.000	0.000	0.000	0.000
171	A	170	VAL	0	0.003	0.012	44.155	0.009	0.009	0.000	0.000	0.000	0.000
172	A	171	LYS	1	0.883	0.941	35.853	8.103	8.103	0.000	0.000	0.000	0.000
173	A	172	PRO	0	0.026	0.023	38.485	0.098	0.098	0.000	0.000	0.000	0.000
174	A	173	SER	0	-0.055	-0.033	38.253	-0.227	-0.227	0.000	0.000	0.000	0.000
175	A	174	ASN	0	0.004	0.002	34.472	0.069	0.069	0.000	0.000	0.000	0.000
176	A	175	ALA	0	0.009	0.015	33.770	-0.224	-0.224	0.000	0.000	0.000	0.000
177	A	176	GLY	0	0.060	0.045	31.506	-0.167	-0.167	0.000	0.000	0.000	0.000
178	A	177	SER	0	-0.062	-0.082	29.919	0.220	0.220	0.000	0.000	0.000	0.000
179	A	178	SER	0	-0.051	-0.023	32.082	0.094	0.094	0.000	0.000	0.000	0.000
180	A	179	LEU	0	-0.003	0.009	33.937	0.257	0.257	0.000	0.000	0.000	0.000
181	A	180	GLY	0	0.051	0.016	37.229	0.006	0.006	0.000	0.000	0.000	0.000
182	A	181	VAL	0	-0.045	-0.010	37.720	0.122	0.122	0.000	0.000	0.000	0.000
183	A	182	ASN	0	0.008	0.010	40.862	0.020	0.020	0.000	0.000	0.000	0.000
184	A	183	VAL	0	-0.010	0.000	43.772	0.029	0.029	0.000	0.000	0.000	0.000
185	A	184	VAL	0	-0.038	-0.010	46.084	0.083	0.083	0.000	0.000	0.000	0.000
186	A	185	LYS	1	0.847	0.887	49.715	5.966	5.966	0.000	0.000	0.000	0.000
187	A	186	GLU	-1	-0.910	-0.957	52.457	-5.259	-5.259	0.000	0.000	0.000	0.000
188	A	187	GLU	-1	-0.799	-0.895	54.377	-5.297	-5.297	0.000	0.000	0.000	0.000
189	A	188	LYS	1	0.841	0.901	55.765	5.128	5.128	0.000	0.000	0.000	0.000
190	A	189	GLU	-1	-0.815	-0.886	51.392	-5.990	-5.990	0.000	0.000	0.000	0.000
191	A	190	LEU	0	0.008	0.009	50.079	-0.119	-0.119	0.000	0.000	0.000	0.000
192	A	191	ILE	0	-0.012	-0.005	50.975	-0.096	-0.096	0.000	0.000	0.000	0.000
193	A	192	TYR	0	0.009	0.015	46.544	-0.062	-0.062	0.000	0.000	0.000	0.000
194	A	193	ALA	0	0.018	0.004	47.165	-0.125	-0.125	0.000	0.000	0.000	0.000
195	A	194	LEU	0	-0.010	-0.008	46.342	-0.151	-0.151	0.000	0.000	0.000	0.000
196	A	195	ASP	-1	-0.949	-0.996	46.993	-6.336	-6.336	0.000	0.000	0.000	0.000
197	A	196	SER	0	0.002	0.006	44.672	-0.145	-0.145	0.000	0.000	0.000	0.000
198	A	197	ALA	0	0.019	0.005	42.638	-0.188	-0.188	0.000	0.000	0.000	0.000
199	A	198	PHE	0	-0.059	-0.059	42.464	-0.139	-0.139	0.000	0.000	0.000	0.000
200	A	199	GLU	-1	-0.945	-0.927	42.158	-7.173	-7.173	0.000	0.000	0.000	0.000
201	A	200	TYR	0	-0.066	-0.055	37.719	-0.250	-0.250	0.000	0.000	0.000	0.000
202	A	201	SER	0	-0.043	-0.039	38.737	-0.158	-0.158	0.000	0.000	0.000	0.000
203	A	202	LYS	1	0.911	0.952	40.871	7.312	7.312	0.000	0.000	0.000	0.000
204	A	203	GLU	-1	-0.876	-0.939	41.695	-6.946	-6.946	0.000	0.000	0.000	0.000
205	A	204	VAL	0	-0.005	0.012	41.768	-0.196	-0.196	0.000	0.000	0.000	0.000
206	A	205	LEU	0	-0.023	-0.006	39.450	0.104	0.104	0.000	0.000	0.000	0.000
207	A	206	ILE	0	0.018	0.008	43.067	0.001	0.001	0.000	0.000	0.000	0.000
208	A	207	GLU	-1	-0.798	-0.900	40.108	-7.609	-7.609	0.000	0.000	0.000	0.000
209	A	208	PRO	0	0.037	0.028	44.597	0.075	0.075	0.000	0.000	0.000	0.000
210	A	209	PHE	0	-0.011	-0.024	43.035	-0.145	-0.145	0.000	0.000	0.000	0.000
211	A	210	ILE	0	0.001	-0.003	43.606	0.137	0.137	0.000	0.000	0.000	0.000
212	A	211	GLN	0	-0.005	-0.009	43.801	-0.164	-0.164	0.000	0.000	0.000	0.000
213	A	212	GLY	0	-0.022	-0.015	44.140	0.058	0.058	0.000	0.000	0.000	0.000
214	A	213	VAL	0	-0.015	0.011	38.668	-0.056	-0.056	0.000	0.000	0.000	0.000
215	A	214	LYS	1	0.768	0.865	36.617	7.889	7.889	0.000	0.000	0.000	0.000
216	A	215	GLU	-1	-0.837	-0.906	34.177	-8.321	-8.321	0.000	0.000	0.000	0.000
217	A	216	TYR	0	-0.040	-0.048	30.916	0.068	0.068	0.000	0.000	0.000	0.000
218	A	217	ASN	0	-0.007	-0.002	27.414	0.258	0.258	0.000	0.000	0.000	0.000
219	A	218	LEU	0	-0.036	-0.013	23.457	-0.081	-0.081	0.000	0.000	0.000	0.000
220	A	219	ALA	0	0.030	0.012	20.520	0.050	0.050	0.000	0.000	0.000	0.000
221	A	220	GLY	0	0.034	-0.005	18.291	0.021	0.021	0.000	0.000	0.000	0.000
222	A	221	CYS	0	-0.072	-0.024	14.714	-0.433	-0.433	0.000	0.000	0.000	0.000
223	A	222	LYS	1	0.806	0.914	17.242	13.515	13.515	0.000	0.000	0.000	0.000
224	A	223	ILE	0	0.037	0.008	11.584	-0.769	-0.769	0.000	0.000	0.000	0.000
225	A	224	LYS	1	0.864	0.929	11.230	23.113	23.113	0.000	0.000	0.000	0.000
226	A	225	LYS	1	0.835	0.903	16.174	14.395	14.395	0.000	0.000	0.000	0.000
227	A	226	ASP	-1	-0.879	-0.918	17.794	-13.505	-13.505	0.000	0.000	0.000	0.000
228	A	227	PHE	0	0.040	0.012	17.532	-0.633	-0.633	0.000	0.000	0.000	0.000
229	A	228	CYS	0	-0.051	-0.009	13.802	0.377	0.377	0.000	0.000	0.000	0.000
230	A	229	PHE	0	0.014	-0.012	16.940	0.018	0.018	0.000	0.000	0.000	0.000
231	A	230	SER	0	-0.011	-0.007	18.778	-0.428	-0.428	0.000	0.000	0.000	0.000
232	A	231	TYR	0	-0.071	-0.058	20.186	0.664	0.664	0.000	0.000	0.000	0.000
233	A	232	ILE	0	-0.032	-0.004	23.210	-0.051	-0.051	0.000	0.000	0.000	0.000
234	A	233	GLU	-1	-0.756	-0.861	25.865	-10.732	-10.732	0.000	0.000	0.000	0.000
235	A	234	GLU	-1	-0.747	-0.848	27.679	-8.044	-8.044	0.000	0.000	0.000	0.000
236	A	235	PRO	0	0.009	0.009	30.682	0.064	0.064	0.000	0.000	0.000	0.000
237	A	236	ASN	0	-0.031	-0.043	31.635	0.015	0.015	0.000	0.000	0.000	0.000
238	A	237	LYS	1	0.817	0.907	33.651	8.040	8.040	0.000	0.000	0.000	0.000
239	A	238	GLN	0	-0.049	-0.016	30.204	0.217	0.217	0.000	0.000	0.000	0.000
240	A	239	GLU	-1	-0.879	-0.920	29.849	-9.620	-9.620	0.000	0.000	0.000	0.000
241	A	240	PHE	0	-0.041	-0.038	25.121	-0.158	-0.158	0.000	0.000	0.000	0.000
242	A	241	LEU	0	0.017	0.020	27.092	-0.023	-0.023	0.000	0.000	0.000	0.000
243	A	242	ASP	-1	-0.789	-0.902	23.722	-11.833	-11.833	0.000	0.000	0.000	0.000
244	A	243	PHE	0	-0.011	0.002	22.951	0.490	0.490	0.000	0.000	0.000	0.000
245	A	244	LYN	0	-0.104	-0.040	26.872	-0.056	-0.056	0.000	0.000	0.000	0.000
246	A	245	GLN	0	-0.017	-0.021	24.887	0.108	0.108	0.000	0.000	0.000	0.000
247	A	246	LYS	1	0.830	0.912	27.410	9.744	9.744	0.000	0.000	0.000	0.000
248	A	247	TYR	0	0.061	0.027	22.179	0.466	0.466	0.000	0.000	0.000	0.000
249	A	248	LEU	0	-0.048	-0.018	26.377	-0.313	-0.313	0.000	0.000	0.000	0.000
250	A	249	ASP	-1	-0.837	-0.915	23.692	-11.470	-11.470	0.000	0.000	0.000	0.000
251	A	250	PHE	0	-0.037	-0.005	26.636	0.074	0.074	0.000	0.000	0.000	0.000
252	A	251	SER	0	0.000	-0.003	28.870	0.359	0.359	0.000	0.000	0.000	0.000
253	A	252	ARG	1	0.963	0.978	32.102	8.408	8.408	0.000	0.000	0.000	0.000
254	A	253	ASN	0	-0.018	-0.013	32.392	0.167	0.167	0.000	0.000	0.000	0.000
255	A	254	LYS	1	0.945	0.975	29.953	9.524	9.524	0.000	0.000	0.000	0.000
256	A	255	ALA	0	0.033	0.013	35.496	-0.012	-0.012	0.000	0.000	0.000	0.000
257	A	256	PRO	0	-0.044	-0.026	33.213	-0.209	-0.209	0.000	0.000	0.000	0.000
258	A	257	LYS	1	0.865	0.936	26.115	10.693	10.693	0.000	0.000	0.000	0.000
259	A	258	ALA	0	0.020	0.014	31.900	0.106	0.106	0.000	0.000	0.000	0.000
260	A	259	SER	0	0.009	-0.023	30.948	-0.383	-0.383	0.000	0.000	0.000	0.000
261	A	260	LEU	0	0.037	0.035	31.640	0.314	0.314	0.000	0.000	0.000	0.000
262	A	261	SER	0	0.032	0.011	33.779	-0.111	-0.111	0.000	0.000	0.000	0.000
263	A	262	ASN	0	0.037	-0.009	33.080	-0.343	-0.343	0.000	0.000	0.000	0.000
264	A	263	ALA	0	0.002	0.022	33.352	-0.159	-0.159	0.000	0.000	0.000	0.000
265	A	264	LEU	0	0.067	0.033	34.115	-0.147	-0.147	0.000	0.000	0.000	0.000
266	A	265	GLU	-1	-0.745	-0.870	28.873	-10.020	-10.020	0.000	0.000	0.000	0.000
267	A	266	GLU	-1	-0.845	-0.907	28.747	-10.452	-10.452	0.000	0.000	0.000	0.000
268	A	267	GLN	0	-0.025	-0.014	30.952	-0.070	-0.070	0.000	0.000	0.000	0.000
269	A	268	LEU	0	0.016	0.017	29.009	-0.059	-0.059	0.000	0.000	0.000	0.000
270	A	269	LYS	1	0.862	0.925	25.354	10.137	10.137	0.000	0.000	0.000	0.000
271	A	270	GLU	-1	-0.870	-0.925	27.102	-10.002	-10.002	0.000	0.000	0.000	0.000
272	A	271	ASN	0	-0.030	-0.025	29.396	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	272	PHE	0	0.008	0.009	21.305	-0.045	-0.045	0.000	0.000	0.000	0.000
274	A	273	LYS	1	0.799	0.885	24.626	10.230	10.230	0.000	0.000	0.000	0.000
275	A	274	LYS	1	0.882	0.938	26.113	8.939	8.939	0.000	0.000	0.000	0.000
276	A	275	LEU	0	0.014	0.008	27.759	0.039	0.039	0.000	0.000	0.000	0.000
277	A	276	TYR	0	-0.034	-0.014	18.177	-0.213	-0.213	0.000	0.000	0.000	0.000
278	A	277	SER	0	-0.014	-0.012	24.523	-0.281	-0.281	0.000	0.000	0.000	0.000
279	A	278	ASP	-1	-0.869	-0.936	23.342	-12.482	-12.482	0.000	0.000	0.000	0.000
280	A	279	LEU	0	-0.020	0.007	23.744	-0.273	-0.273	0.000	0.000	0.000	0.000
281	A	280	PHE	0	-0.036	-0.025	22.065	-0.226	-0.226	0.000	0.000	0.000	0.000
282	A	281	ASP	-1	-0.785	-0.887	18.911	-14.791	-14.791	0.000	0.000	0.000	0.000
283	A	282	GLY	0	-0.005	-0.007	15.341	-0.041	-0.041	0.000	0.000	0.000	0.000
284	A	283	ALA	0	-0.029	-0.002	16.074	-0.604	-0.604	0.000	0.000	0.000	0.000
285	A	284	ILE	0	-0.023	-0.010	12.814	-0.107	-0.107	0.000	0.000	0.000	0.000
286	A	285	ILE	0	0.010	0.026	17.432	0.261	0.261	0.000	0.000	0.000	0.000
287	A	286	ARG	1	0.767	0.836	21.238	10.431	10.431	0.000	0.000	0.000	0.000
288	A	287	CYS	0	-0.051	-0.003	23.928	0.208	0.208	0.000	0.000	0.000	0.000
289	A	288	ASP	-1	-0.729	-0.830	27.265	-10.170	-10.170	0.000	0.000	0.000	0.000
290	A	289	PHE	0	-0.002	-0.024	28.192	0.212	0.212	0.000	0.000	0.000	0.000
291	A	290	PHE	0	0.016	0.007	33.011	0.035	0.035	0.000	0.000	0.000	0.000
292	A	291	VAL	0	-0.015	-0.013	35.231	0.059	0.059	0.000	0.000	0.000	0.000
293	A	292	ILE	0	0.026	0.004	37.893	0.108	0.108	0.000	0.000	0.000	0.000
294	A	293	GLU	-1	-0.938	-0.972	41.694	-6.405	-6.405	0.000	0.000	0.000	0.000
295	A	294	ASN	0	-0.057	-0.030	40.206	-0.029	-0.029	0.000	0.000	0.000	0.000
296	A	295	GLU	-1	-0.792	-0.858	39.366	-7.283	-7.283	0.000	0.000	0.000	0.000
297	A	296	VAL	0	-0.037	-0.030	33.438	-0.059	-0.059	0.000	0.000	0.000	0.000
298	A	297	TYR	0	-0.025	-0.018	36.893	0.058	0.058	0.000	0.000	0.000	0.000
299	A	298	LEU	0	-0.015	-0.012	30.764	-0.142	-0.142	0.000	0.000	0.000	0.000
300	A	299	ASN	0	-0.020	-0.004	33.356	0.417	0.417	0.000	0.000	0.000	0.000
301	A	300	GLU	-1	-0.851	-0.930	31.271	-8.847	-8.847	0.000	0.000	0.000	0.000
302	A	301	ILE	0	0.017	0.002	26.212	-0.128	-0.128	0.000	0.000	0.000	0.000
303	A	302	ASN	0	0.014	0.009	25.777	0.269	0.269	0.000	0.000	0.000	0.000
304	A	303	PRO	0	0.031	-0.004	22.589	-0.456	-0.456	0.000	0.000	0.000	0.000
305	A	304	ILE	0	-0.020	-0.003	20.108	-0.851	-0.851	0.000	0.000	0.000	0.000
306	A	305	PRO	0	0.025	0.036	20.275	0.456	0.456	0.000	0.000	0.000	0.000
307	A	306	GLY	0	0.060	0.028	21.630	-0.464	-0.464	0.000	0.000	0.000	0.000
308	A	307	SER	0	-0.026	-0.035	19.601	-0.228	-0.228	0.000	0.000	0.000	0.000
309	A	308	LEU	0	0.005	0.007	14.779	-0.782	-0.782	0.000	0.000	0.000	0.000
310	A	309	ALA	0	0.021	0.013	17.712	-0.460	-0.460	0.000	0.000	0.000	0.000
311	A	310	ASN	0	-0.072	-0.047	15.604	0.048	0.048	0.000	0.000	0.000	0.000
312	A	311	TYR	0	-0.061	-0.050	17.183	-0.489	-0.489	0.000	0.000	0.000	0.000
313	A	312	LEU	0	-0.022	0.020	19.650	0.413	0.413	0.000	0.000	0.000	0.000
314	A	313	PHE	0	-0.015	-0.015	15.242	0.008	0.008	0.000	0.000	0.000	0.000
315	A	314	ASP	-1	-0.865	-0.914	16.418	-14.654	-14.654	0.000	0.000	0.000	0.000
316	A	315	ASP	-1	-0.758	-0.854	10.244	-22.726	-22.726	0.000	0.000	0.000	0.000
317	A	316	PHE	0	0.055	0.042	11.938	-1.194	-1.194	0.000	0.000	0.000	0.000
318	A	317	LYS	1	0.840	0.915	7.844	19.817	19.817	0.000	0.000	0.000	0.000
319	A	318	THR	0	-0.019	-0.034	7.044	-3.042	-3.042	0.000	0.000	0.000	0.000
320	A	319	THR	0	-0.022	-0.013	8.085	-0.864	-0.864	0.000	0.000	0.000	0.000
321	A	320	LEU	0	0.019	0.018	8.227	-0.129	-0.129	0.000	0.000	0.000	0.000
322	A	321	GLU	-1	-0.795	-0.876	1.849	-71.897	-74.198	11.859	-5.350	-4.209	-0.063
323	A	322	ASN	0	-0.064	-0.048	5.729	-0.070	-0.070	0.000	0.000	0.000	0.000
324	A	323	LEU	0	0.034	0.027	8.153	0.507	0.507	0.000	0.000	0.000	0.000
325	A	324	ALA	0	0.045	0.027	6.703	0.731	0.731	0.000	0.000	0.000	0.000
326	A	325	GLN	0	-0.091	-0.050	3.410	3.298	3.672	0.008	-0.142	-0.240	-0.001
327	A	326	SER	0	-0.145	-0.105	7.877	2.360	2.360	0.000	0.000	0.000	0.000
328	A	327	LEU	0	0.056	0.044	11.363	1.782	1.782	0.000	0.000	0.000	0.000
329	A	328	PRO	0	-0.019	-0.002	12.846	-1.058	-1.058	0.000	0.000	0.000	0.000

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