FMO DATABASE

FMODB ID: N981Q

Calculation Name: 1VHV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VHV

Chain ID: A

ChEMBL ID:

UniProt ID: O29866

Base Structure: X-ray

Registration Date: 2023-06-22

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	251
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3162081.193275
FMO2-HF: Nuclear repulsion	3063819.632605
FMO2-HF: Total energy	-98261.56067
FMO2-MP2: Total energy	-98548.31288

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:SER)

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

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.
-21.757	-25.345	31.59	-14.512	-13.489	-0.102

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.091 / q_NPA : -0.044

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	LEU	0	0.036	0.038	3.815	-2.350	0.106	-0.032	-1.397	-1.027	0.001
4	A	3	THR	0	-0.040	-0.036	6.545	0.867	0.867	0.000	0.000	0.000	0.000
5	A	4	PHE	0	0.043	0.021	9.450	-0.021	-0.021	0.000	0.000	0.000	0.000
6	A	5	VAL	0	-0.015	-0.020	12.519	0.074	0.074	0.000	0.000	0.000	0.000
7	A	6	GLY	0	0.009	0.018	15.210	0.009	0.009	0.000	0.000	0.000	0.000
8	A	7	LEU	0	-0.031	-0.028	18.816	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	8	GLY	0	-0.014	0.005	20.967	0.027	0.027	0.000	0.000	0.000	0.000
10	A	9	LEU	0	-0.015	-0.055	24.203	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	10	TRP	0	0.031	0.043	27.510	0.001	0.001	0.000	0.000	0.000	0.000
12	A	11	ASP	-1	-0.776	-0.885	27.331	-0.164	-0.164	0.000	0.000	0.000	0.000
13	A	12	VAL	0	0.066	0.029	23.658	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	13	LYS	1	0.766	0.860	23.232	0.135	0.135	0.000	0.000	0.000	0.000
15	A	14	ASP	-1	-0.819	-0.883	25.097	-0.166	-0.166	0.000	0.000	0.000	0.000
16	A	15	ILE	0	-0.060	0.000	16.900	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	16	SER	0	0.013	-0.005	18.889	0.021	0.021	0.000	0.000	0.000	0.000
18	A	17	VAL	0	0.050	0.016	19.358	-0.025	-0.025	0.000	0.000	0.000	0.000
19	A	18	LYS	1	0.961	0.975	15.304	0.164	0.164	0.000	0.000	0.000	0.000
20	A	19	GLY	0	0.047	0.014	15.030	-0.055	-0.055	0.000	0.000	0.000	0.000
21	A	20	LEU	0	0.013	0.017	14.891	-0.068	-0.068	0.000	0.000	0.000	0.000
22	A	21	GLU	-1	-0.937	-0.982	14.686	-0.201	-0.201	0.000	0.000	0.000	0.000
23	A	22	ALA	0	-0.017	-0.010	10.935	-0.031	-0.031	0.000	0.000	0.000	0.000
24	A	23	VAL	0	0.027	0.021	10.416	-0.176	-0.176	0.000	0.000	0.000	0.000
25	A	24	ARG	1	0.932	0.959	12.057	0.186	0.186	0.000	0.000	0.000	0.000
26	A	25	GLU	-1	-0.966	-0.980	9.175	-0.258	-0.258	0.000	0.000	0.000	0.000
27	A	26	ALA	0	-0.062	-0.005	7.197	-0.025	-0.025	0.000	0.000	0.000	0.000
28	A	27	ASP	-1	-0.830	-0.903	5.327	0.203	0.203	0.000	0.000	0.000	0.000
29	A	28	GLU	-1	-0.900	-0.937	7.997	-0.966	-0.966	0.000	0.000	0.000	0.000
30	A	29	VAL	0	0.028	0.012	9.496	-0.267	-0.267	0.000	0.000	0.000	0.000
31	A	30	TYR	0	-0.037	-0.029	9.820	0.130	0.130	0.000	0.000	0.000	0.000
32	A	31	VAL	0	0.046	0.033	14.393	-0.032	-0.032	0.000	0.000	0.000	0.000
33	A	32	GLU	-1	-0.714	-0.794	17.610	-0.357	-0.357	0.000	0.000	0.000	0.000
34	A	33	TYR	0	0.018	-0.033	20.051	0.004	0.004	0.000	0.000	0.000	0.000
35	A	34	TYR	0	-0.059	-0.041	21.919	0.035	0.035	0.000	0.000	0.000	0.000
36	A	35	THR	0	-0.073	-0.070	21.622	0.036	0.036	0.000	0.000	0.000	0.000
37	A	36	SER	0	-0.035	-0.033	24.475	0.028	0.028	0.000	0.000	0.000	0.000
38	A	37	LYS	1	0.947	0.975	25.680	0.164	0.164	0.000	0.000	0.000	0.000
39	A	38	LEU	0	-0.036	0.001	23.913	0.009	0.009	0.000	0.000	0.000	0.000
40	A	39	LEU	0	-0.044	-0.012	27.407	0.003	0.003	0.000	0.000	0.000	0.000
41	A	40	SER	0	-0.016	-0.001	25.356	0.003	0.003	0.000	0.000	0.000	0.000
42	A	41	SER	0	-0.017	-0.022	26.709	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	42	ILE	0	0.029	0.008	20.812	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	43	GLU	-1	-0.827	-0.904	22.966	-0.230	-0.230	0.000	0.000	0.000	0.000
45	A	44	GLU	-1	-0.816	-0.898	24.774	-0.174	-0.174	0.000	0.000	0.000	0.000
46	A	45	MET	0	-0.055	-0.032	19.432	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	46	GLU	-1	-0.864	-0.922	19.884	-0.333	-0.333	0.000	0.000	0.000	0.000
48	A	47	GLU	-1	-0.965	-0.976	21.256	-0.162	-0.162	0.000	0.000	0.000	0.000
49	A	48	PHE	0	-0.074	-0.034	21.038	0.019	0.019	0.000	0.000	0.000	0.000
50	A	49	PHE	0	-0.057	-0.048	16.992	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	50	GLY	0	-0.008	0.008	18.163	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	51	LYS	1	0.718	0.849	11.722	0.533	0.533	0.000	0.000	0.000	0.000
53	A	52	ARG	1	0.857	0.927	11.570	0.579	0.579	0.000	0.000	0.000	0.000
54	A	53	VAL	0	-0.032	-0.032	15.995	-0.072	-0.072	0.000	0.000	0.000	0.000
55	A	54	VAL	0	-0.023	-0.011	15.415	0.045	0.045	0.000	0.000	0.000	0.000
56	A	55	GLU	-1	-0.889	-0.956	16.854	-0.380	-0.380	0.000	0.000	0.000	0.000
57	A	56	LEU	0	-0.114	-0.052	14.085	-0.020	-0.020	0.000	0.000	0.000	0.000
58	A	57	GLU	-1	-0.856	-0.933	18.760	-0.246	-0.246	0.000	0.000	0.000	0.000
59	A	58	ARG	1	0.792	0.844	19.990	0.209	0.209	0.000	0.000	0.000	0.000
60	A	59	SER	0	0.002	0.003	20.419	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	60	ASP	-1	-0.933	-0.968	16.487	-0.447	-0.447	0.000	0.000	0.000	0.000
62	A	61	LEU	0	-0.069	-0.034	15.786	-0.075	-0.075	0.000	0.000	0.000	0.000
63	A	62	GLU	-1	-0.824	-0.896	17.217	-0.237	-0.237	0.000	0.000	0.000	0.000
64	A	63	GLU	-1	-0.801	-0.853	17.758	-0.272	-0.272	0.000	0.000	0.000	0.000
65	A	64	ASN	0	-0.045	-0.041	17.083	0.014	0.014	0.000	0.000	0.000	0.000
66	A	65	SER	0	0.053	0.029	13.460	-0.062	-0.062	0.000	0.000	0.000	0.000
67	A	66	PHE	0	-0.049	-0.037	11.656	-0.144	-0.144	0.000	0.000	0.000	0.000
68	A	67	ARG	1	0.906	0.956	10.732	0.427	0.427	0.000	0.000	0.000	0.000
69	A	68	LEU	0	0.079	0.044	9.551	-0.179	-0.179	0.000	0.000	0.000	0.000
70	A	69	ILE	0	-0.018	-0.012	6.841	-0.472	-0.472	0.000	0.000	0.000	0.000
71	A	70	GLU	-1	-0.868	-0.915	5.864	-1.202	-1.202	0.000	0.000	0.000	0.000
72	A	71	ARG	1	0.817	0.899	6.456	0.824	0.824	0.000	0.000	0.000	0.000
73	A	72	ALA	0	0.051	0.029	3.835	-1.529	-0.349	0.002	-0.655	-0.526	-0.002
74	A	73	LYS	1	0.857	0.925	1.694	-5.921	-17.916	24.456	-8.347	-4.114	-0.061
75	A	74	SER	0	-0.069	-0.036	2.491	-3.163	-1.831	1.959	-0.898	-2.393	-0.019
76	A	75	LYS	1	0.882	0.944	2.402	2.843	3.379	1.970	-0.662	-1.844	-0.002
77	A	76	SER	0	0.000	0.004	2.367	-9.263	-7.800	3.029	-2.003	-2.489	-0.021
78	A	77	VAL	0	0.012	-0.005	3.538	1.846	2.089	0.007	-0.040	-0.210	0.000
79	A	78	VAL	0	0.027	0.018	6.688	-0.051	-0.051	0.000	0.000	0.000	0.000
80	A	79	LEU	0	-0.030	-0.009	9.898	0.082	0.082	0.000	0.000	0.000	0.000
81	A	80	LEU	0	-0.033	-0.033	13.034	0.046	0.046	0.000	0.000	0.000	0.000
82	A	81	VAL	0	0.006	-0.003	16.115	0.011	0.011	0.000	0.000	0.000	0.000
83	A	82	PRO	0	0.034	0.034	19.151	0.014	0.014	0.000	0.000	0.000	0.000
84	A	83	GLY	0	-0.028	0.005	22.731	0.006	0.006	0.000	0.000	0.000	0.000
85	A	84	ASP	-1	-0.800	-0.926	21.000	-0.291	-0.291	0.000	0.000	0.000	0.000
86	A	85	PRO	0	0.005	-0.017	16.669	0.008	0.008	0.000	0.000	0.000	0.000
87	A	86	MET	0	-0.042	-0.019	15.231	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	87	VAL	0	-0.021	0.002	19.846	0.033	0.033	0.000	0.000	0.000	0.000
89	A	88	ALA	0	0.042	0.051	21.666	0.020	0.020	0.000	0.000	0.000	0.000
90	A	89	THR	0	-0.035	-0.045	21.965	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	90	THR	0	0.040	0.018	18.742	0.004	0.004	0.000	0.000	0.000	0.000
92	A	91	HIS	0	0.033	-0.017	15.793	-0.027	-0.027	0.000	0.000	0.000	0.000
93	A	92	SER	0	-0.016	-0.005	15.317	-0.019	-0.019	0.000	0.000	0.000	0.000
94	A	93	ALA	0	-0.011	-0.005	15.924	0.025	0.025	0.000	0.000	0.000	0.000
95	A	94	ILE	0	0.041	0.023	11.163	0.008	0.008	0.000	0.000	0.000	0.000
96	A	95	LYS	1	0.841	0.922	11.303	0.138	0.138	0.000	0.000	0.000	0.000
97	A	96	LEU	0	-0.026	-0.016	11.557	0.089	0.089	0.000	0.000	0.000	0.000
98	A	97	GLU	-1	-0.803	-0.874	12.095	-0.331	-0.331	0.000	0.000	0.000	0.000
99	A	98	ALA	0	0.020	-0.008	7.394	0.062	0.062	0.000	0.000	0.000	0.000
100	A	99	GLU	-1	-0.780	-0.859	8.187	0.299	0.299	0.000	0.000	0.000	0.000
101	A	100	ARG	1	0.896	0.946	10.168	0.172	0.172	0.000	0.000	0.000	0.000
102	A	101	LYS	1	0.805	0.899	8.481	0.385	0.385	0.000	0.000	0.000	0.000
103	A	102	GLY	0	-0.010	0.006	7.876	0.050	0.050	0.000	0.000	0.000	0.000
104	A	103	VAL	0	-0.031	-0.005	2.703	-0.031	0.953	0.200	-0.454	-0.730	0.002
105	A	104	LYS	1	0.932	0.969	4.335	-1.767	-1.554	-0.001	-0.056	-0.156	0.000
106	A	105	THR	0	-0.008	-0.024	5.790	-0.996	-0.996	0.000	0.000	0.000	0.000
107	A	106	ARG	1	0.911	0.950	8.438	0.922	0.922	0.000	0.000	0.000	0.000
108	A	107	ILE	0	0.020	0.015	11.158	-0.126	-0.126	0.000	0.000	0.000	0.000
109	A	108	ILE	0	-0.072	-0.028	12.415	0.066	0.066	0.000	0.000	0.000	0.000
110	A	109	HIS	0	0.017	-0.004	15.787	-0.025	-0.025	0.000	0.000	0.000	0.000
111	A	110	GLY	0	0.005	0.013	19.348	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	111	ALA	0	-0.005	0.010	21.842	0.018	0.018	0.000	0.000	0.000	0.000
113	A	112	SER	0	0.087	0.028	25.217	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	113	ILE	0	0.092	0.042	27.100	0.013	0.013	0.000	0.000	0.000	0.000
115	A	114	SER	0	-0.053	-0.050	28.342	0.013	0.013	0.000	0.000	0.000	0.000
116	A	115	THR	0	-0.037	-0.007	29.219	0.010	0.010	0.000	0.000	0.000	0.000
117	A	116	ALA	0	0.024	0.012	31.350	0.008	0.008	0.000	0.000	0.000	0.000
118	A	117	VAL	0	0.012	0.003	33.063	0.006	0.006	0.000	0.000	0.000	0.000
119	A	118	CYS	0	-0.026	0.011	35.455	0.007	0.007	0.000	0.000	0.000	0.000
120	A	119	GLY	0	0.015	0.018	36.051	0.006	0.006	0.000	0.000	0.000	0.000
121	A	120	LEU	0	-0.009	0.002	36.043	0.004	0.004	0.000	0.000	0.000	0.000
122	A	121	THR	0	-0.031	-0.034	39.363	0.004	0.004	0.000	0.000	0.000	0.000
123	A	122	GLY	0	0.041	0.019	40.877	0.004	0.004	0.000	0.000	0.000	0.000
124	A	123	LEU	0	-0.054	-0.029	40.689	0.004	0.004	0.000	0.000	0.000	0.000
125	A	124	HIS	0	-0.057	-0.039	40.169	0.001	0.001	0.000	0.000	0.000	0.000
126	A	125	ASN	0	0.099	0.028	33.554	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	126	TYR	0	-0.048	-0.036	36.854	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	127	ARG	1	0.743	0.857	38.103	0.048	0.048	0.000	0.000	0.000	0.000
129	A	128	PHE	0	-0.013	0.003	36.302	0.000	0.000	0.000	0.000	0.000	0.000
130	A	129	GLY	0	0.012	0.008	37.058	0.002	0.002	0.000	0.000	0.000	0.000
131	A	130	LYS	1	0.914	0.954	34.085	0.064	0.064	0.000	0.000	0.000	0.000
132	A	131	SER	0	0.043	0.025	32.142	0.001	0.001	0.000	0.000	0.000	0.000
133	A	132	ALA	0	-0.053	-0.031	34.082	0.002	0.002	0.000	0.000	0.000	0.000
134	A	133	THR	0	0.040	0.023	31.057	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	134	VAL	0	-0.048	-0.023	34.269	0.004	0.004	0.000	0.000	0.000	0.000
136	A	135	SER	0	0.021	0.010	35.213	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	136	TRP	0	-0.003	-0.025	36.014	0.013	0.013	0.000	0.000	0.000	0.000
138	A	137	HIS	0	-0.040	-0.001	34.720	0.006	0.006	0.000	0.000	0.000	0.000
139	A	138	ARG	1	0.839	0.899	39.716	0.061	0.061	0.000	0.000	0.000	0.000
140	A	139	SER	0	0.037	0.010	37.822	0.000	0.000	0.000	0.000	0.000	0.000
141	A	140	GLN	0	0.073	0.042	40.866	0.002	0.002	0.000	0.000	0.000	0.000
142	A	141	THR	0	-0.036	-0.018	35.856	0.003	0.003	0.000	0.000	0.000	0.000
143	A	142	PRO	0	0.061	0.021	37.926	0.003	0.003	0.000	0.000	0.000	0.000
144	A	143	VAL	0	0.091	0.039	39.548	0.002	0.002	0.000	0.000	0.000	0.000
145	A	144	ASN	0	-0.031	-0.018	41.238	0.005	0.005	0.000	0.000	0.000	0.000
146	A	145	VAL	0	-0.077	-0.027	36.629	0.003	0.003	0.000	0.000	0.000	0.000
147	A	146	ILE	0	0.043	0.035	39.883	0.003	0.003	0.000	0.000	0.000	0.000
148	A	147	LYS	1	0.841	0.914	42.305	0.055	0.055	0.000	0.000	0.000	0.000
149	A	148	ALA	0	0.004	0.010	40.986	0.003	0.003	0.000	0.000	0.000	0.000
150	A	149	ASN	0	0.005	-0.009	38.064	0.005	0.005	0.000	0.000	0.000	0.000
151	A	150	ARG	1	0.948	0.970	41.986	0.052	0.052	0.000	0.000	0.000	0.000
152	A	151	SER	0	-0.153	-0.089	44.467	0.004	0.004	0.000	0.000	0.000	0.000
153	A	152	ILE	0	-0.024	-0.025	40.238	0.003	0.003	0.000	0.000	0.000	0.000
154	A	153	ASP	-1	-0.833	-0.884	44.726	-0.040	-0.040	0.000	0.000	0.000	0.000
155	A	154	ALA	0	0.017	0.007	40.531	0.000	0.000	0.000	0.000	0.000	0.000
156	A	155	HIS	0	0.011	0.001	40.171	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	156	THR	0	-0.013	-0.007	38.333	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	157	LEU	0	0.020	0.036	32.634	0.002	0.002	0.000	0.000	0.000	0.000
159	A	158	LEU	0	-0.044	-0.033	35.741	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	159	PHE	0	0.027	0.000	29.235	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	160	LEU	0	0.004	-0.010	33.846	0.008	0.008	0.000	0.000	0.000	0.000
162	A	161	ASP	-1	-0.801	-0.904	32.972	-0.146	-0.146	0.000	0.000	0.000	0.000
163	A	162	LEU	0	-0.044	-0.007	27.998	0.006	0.006	0.000	0.000	0.000	0.000
164	A	163	HIS	0	-0.021	0.021	27.262	0.005	0.005	0.000	0.000	0.000	0.000
165	A	164	PRO	0	-0.017	-0.036	32.447	0.008	0.008	0.000	0.000	0.000	0.000
166	A	165	GLU	-1	-0.899	-0.968	33.601	-0.149	-0.149	0.000	0.000	0.000	0.000
167	A	166	PRO	0	-0.041	-0.010	32.969	0.004	0.004	0.000	0.000	0.000	0.000
168	A	167	MET	0	-0.054	0.002	35.223	0.009	0.009	0.000	0.000	0.000	0.000
169	A	168	THR	0	-0.035	-0.032	37.836	0.000	0.000	0.000	0.000	0.000	0.000
170	A	169	ILE	0	0.030	-0.003	40.526	0.003	0.003	0.000	0.000	0.000	0.000
171	A	170	GLY	0	-0.007	0.003	42.442	0.003	0.003	0.000	0.000	0.000	0.000
172	A	171	HIS	0	0.080	0.043	42.067	0.000	0.000	0.000	0.000	0.000	0.000
173	A	172	ALA	0	0.056	0.026	40.588	0.002	0.002	0.000	0.000	0.000	0.000
174	A	173	VAL	0	-0.031	-0.018	42.403	0.003	0.003	0.000	0.000	0.000	0.000
175	A	174	GLU	-1	-0.872	-0.937	45.863	-0.067	-0.067	0.000	0.000	0.000	0.000
176	A	175	ASN	0	-0.041	-0.010	41.232	0.005	0.005	0.000	0.000	0.000	0.000
177	A	176	LEU	0	0.019	-0.005	41.825	0.003	0.003	0.000	0.000	0.000	0.000
178	A	177	ILE	0	-0.034	-0.019	45.368	0.003	0.003	0.000	0.000	0.000	0.000
179	A	178	ALA	0	-0.025	-0.006	47.585	0.003	0.003	0.000	0.000	0.000	0.000
180	A	179	GLU	-1	-0.882	-0.921	44.399	-0.062	-0.062	0.000	0.000	0.000	0.000
181	A	180	ASP	-1	-0.813	-0.906	47.433	-0.046	-0.046	0.000	0.000	0.000	0.000
182	A	181	ALA	0	0.085	0.044	49.715	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	182	GLN	0	-0.066	-0.050	50.962	0.001	0.001	0.000	0.000	0.000	0.000
184	A	183	MET	0	-0.045	-0.027	46.810	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	184	LYS	1	0.821	0.896	49.567	0.043	0.043	0.000	0.000	0.000	0.000
186	A	185	ASP	-1	-0.862	-0.911	51.738	-0.043	-0.043	0.000	0.000	0.000	0.000
187	A	186	LEU	0	-0.045	-0.027	47.575	0.001	0.001	0.000	0.000	0.000	0.000
188	A	187	TYR	0	-0.023	-0.034	49.325	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	188	ALA	0	-0.014	-0.015	44.599	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	189	VAL	0	0.021	0.005	42.577	0.003	0.003	0.000	0.000	0.000	0.000
191	A	190	GLY	0	-0.014	0.006	42.094	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	191	ILE	0	0.027	-0.010	37.456	0.003	0.003	0.000	0.000	0.000	0.000
193	A	192	ALA	0	-0.024	-0.013	38.343	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	193	ARG	1	0.869	0.918	34.960	0.104	0.104	0.000	0.000	0.000	0.000
195	A	194	ALA	0	0.010	0.023	33.568	0.002	0.002	0.000	0.000	0.000	0.000
196	A	195	GLY	0	-0.042	-0.027	31.605	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	196	SER	0	-0.018	-0.031	32.416	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	197	GLY	0	-0.050	-0.014	34.313	0.002	0.002	0.000	0.000	0.000	0.000
199	A	198	GLU	-1	-0.992	-0.996	36.776	-0.088	-0.088	0.000	0.000	0.000	0.000
200	A	199	GLU	-1	-0.820	-0.905	35.938	-0.103	-0.103	0.000	0.000	0.000	0.000
201	A	200	VAL	0	-0.047	-0.019	39.633	0.005	0.005	0.000	0.000	0.000	0.000
202	A	201	VAL	0	0.016	0.002	40.831	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	202	LYS	1	0.790	0.886	43.450	0.057	0.057	0.000	0.000	0.000	0.000
204	A	203	CYS	0	-0.061	-0.015	46.079	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	204	ASP	-1	-0.797	-0.906	47.907	-0.047	-0.047	0.000	0.000	0.000	0.000
206	A	205	ARG	1	0.797	0.886	49.399	0.041	0.041	0.000	0.000	0.000	0.000
207	A	206	LEU	0	0.039	0.012	45.287	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	207	GLU	-1	-0.823	-0.906	49.047	-0.049	-0.049	0.000	0.000	0.000	0.000
209	A	208	ASN	0	-0.072	-0.047	51.550	0.000	0.000	0.000	0.000	0.000	0.000
210	A	209	LEU	0	0.001	0.004	45.495	0.000	0.000	0.000	0.000	0.000	0.000
211	A	210	LYS	1	0.821	0.922	48.293	0.063	0.063	0.000	0.000	0.000	0.000
212	A	211	LYS	1	0.819	0.897	49.793	0.050	0.050	0.000	0.000	0.000	0.000
213	A	212	ILE	0	-0.025	0.000	46.973	0.002	0.002	0.000	0.000	0.000	0.000
214	A	213	ASP	-1	-0.861	-0.916	46.434	-0.077	-0.077	0.000	0.000	0.000	0.000
215	A	214	PHE	0	0.030	0.003	42.328	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	215	GLY	0	0.034	0.026	42.033	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	216	LYS	1	0.914	0.944	38.087	0.104	0.104	0.000	0.000	0.000	0.000
218	A	217	PRO	0	0.038	0.051	35.571	0.000	0.000	0.000	0.000	0.000	0.000
219	A	218	LEU	0	0.030	0.004	30.155	0.001	0.001	0.000	0.000	0.000	0.000
220	A	219	HIS	0	0.042	0.015	34.822	0.007	0.007	0.000	0.000	0.000	0.000
221	A	220	VAL	0	-0.021	-0.001	33.562	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	221	MET	0	-0.010	0.009	36.834	0.006	0.006	0.000	0.000	0.000	0.000
223	A	222	VAL	0	0.007	0.010	38.425	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	223	VAL	0	-0.023	-0.010	40.623	0.003	0.003	0.000	0.000	0.000	0.000
225	A	224	LEU	0	-0.001	-0.008	42.863	0.000	0.000	0.000	0.000	0.000	0.000
226	A	225	ALA	0	0.018	0.029	44.345	0.001	0.001	0.000	0.000	0.000	0.000
227	A	226	LYS	1	0.820	0.920	45.742	0.039	0.039	0.000	0.000	0.000	0.000
228	A	227	THR	0	-0.038	-0.045	48.690	0.001	0.001	0.000	0.000	0.000	0.000
229	A	228	LEU	0	-0.002	0.003	46.893	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	229	HIS	0	0.017	0.007	46.433	0.003	0.003	0.000	0.000	0.000	0.000
231	A	230	PHE	0	0.051	0.014	49.208	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	231	MET	0	0.057	0.013	47.280	0.000	0.000	0.000	0.000	0.000	0.000
233	A	232	GLU	-1	-0.703	-0.816	43.947	-0.052	-0.052	0.000	0.000	0.000	0.000
234	A	233	PHE	0	0.005	0.004	46.969	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	234	GLU	-1	-0.913	-0.961	49.991	-0.037	-0.037	0.000	0.000	0.000	0.000
236	A	235	CYS	0	-0.051	-0.003	45.163	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	236	LEU	0	-0.004	-0.001	44.689	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	237	ARG	1	0.846	0.928	47.633	0.040	0.040	0.000	0.000	0.000	0.000
239	A	238	GLU	-1	-0.953	-0.972	48.441	-0.045	-0.045	0.000	0.000	0.000	0.000
240	A	239	PHE	0	-0.026	-0.025	43.769	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	240	ALA	0	-0.031	-0.016	45.197	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	241	ASP	-1	-0.795	-0.888	46.834	-0.051	-0.051	0.000	0.000	0.000	0.000
243	A	242	ALA	0	0.014	0.033	49.886	0.001	0.001	0.000	0.000	0.000	0.000
244	A	243	PRO	0	0.011	0.016	51.465	0.002	0.002	0.000	0.000	0.000	0.000
245	A	244	ALA	0	0.060	0.008	54.875	0.000	0.000	0.000	0.000	0.000	0.000
246	A	245	GLU	-1	-0.789	-0.855	56.552	-0.039	-0.039	0.000	0.000	0.000	0.000
247	A	246	LEU	0	0.034	0.027	49.737	0.001	0.001	0.000	0.000	0.000	0.000
248	A	247	GLU	-1	-0.894	-0.945	53.816	-0.032	-0.032	0.000	0.000	0.000	0.000
249	A	248	ARG	1	0.787	0.875	55.853	0.036	0.036	0.000	0.000	0.000	0.000
250	A	249	LEU	0	-0.045	-0.010	50.005	0.001	0.001	0.000	0.000	0.000	0.000
251	A	250	VAL	0	-0.044	0.001	52.602	0.000	0.000	0.000	0.000	0.000	0.000

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