FMO DATABASE

FMODB ID: 3J63L

Calculation Name: 1VSC-A-Xray372

Preferred Name: Vascular cell adhesion protein 1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1VSC

Chain ID: A

ChEMBL ID: CHEMBL3735

UniProt ID: P19320

Base Structure: X-ray

Registration Date: 2023-09-24

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	193
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1918994.770205
FMO2-HF: Nuclear repulsion	1841395.214622
FMO2-HF: Total energy	-77599.555583
FMO2-MP2: Total energy	-77822.503999

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:1:PHE)

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

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.
-38.164	-17.703	26.518	-14.823	-32.157	-0.038

Interaction energy analysis for fragmet #1(A:1:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / q_NPA : -0.013

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	3	ILE	0	0.025	0.011	2.689	-6.316	-1.475	0.715	-2.495	-3.060	-0.005
4	A	4	GLU	-1	-0.907	-0.951	4.752	-1.131	-1.026	-0.001	-0.017	-0.088	0.000
5	A	5	THR	0	-0.013	-0.026	8.198	-0.122	-0.122	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.033	0.021	10.924	0.104	0.104	0.000	0.000	0.000	0.000
7	A	7	PRO	0	0.056	0.003	14.562	-0.006	-0.006	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.823	-0.914	13.054	-0.816	-0.816	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.012	-0.011	14.298	-0.052	-0.052	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.868	0.923	16.572	0.291	0.291	0.000	0.000	0.000	0.000
11	A	11	TYR	0	0.009	-0.001	19.390	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.028	0.047	21.679	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.038	-0.032	24.440	0.004	0.004	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.019	-0.002	26.440	0.012	0.012	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.035	-0.028	29.219	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.025	-0.018	29.720	0.010	0.010	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.844	-0.912	27.376	-0.188	-0.188	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.005	-0.017	24.602	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.023	-0.013	20.471	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.004	-0.016	18.300	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.002	0.026	14.664	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	22	THR	0	0.016	0.012	12.730	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	23	CYS	0	-0.031	0.000	7.110	-0.189	-0.189	0.000	0.000	0.000	0.000
24	A	24	SER	0	0.043	0.016	7.364	0.137	0.137	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.022	-0.016	2.293	-1.419	-0.778	2.323	-0.832	-2.132	-0.001
26	A	26	THR	0	0.004	0.007	3.551	0.638	1.075	0.001	-0.118	-0.321	0.000
27	A	27	GLY	0	-0.028	-0.030	2.449	-4.767	-2.501	1.966	-1.845	-2.387	-0.022
28	A	28	CYS	0	-0.014	-0.003	2.385	-2.570	1.138	9.137	-3.659	-9.186	0.005
29	A	29	GLU	-1	-0.933	-0.952	3.834	0.404	0.464	0.020	-0.018	-0.062	0.000
30	A	30	SER	0	-0.004	-0.014	7.350	-0.412	-0.412	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.005	0.003	4.588	0.058	0.267	-0.001	-0.015	-0.193	0.000
32	A	32	PHE	0	-0.041	-0.017	6.001	-0.222	-0.222	0.000	0.000	0.000	0.000
33	A	33	PHE	0	0.018	-0.008	5.154	-0.450	-0.450	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.029	-0.010	7.860	0.254	0.254	0.000	0.000	0.000	0.000
35	A	35	TRP	0	0.001	-0.001	9.841	-0.200	-0.200	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.837	0.903	11.624	0.783	0.783	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.019	0.007	15.007	-0.038	-0.038	0.000	0.000	0.000	0.000
38	A	38	GLN	0	0.082	0.028	17.131	-0.023	-0.023	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.052	-0.020	18.123	0.011	0.011	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.868	-0.926	16.149	-0.468	-0.468	0.000	0.000	0.000	0.000
41	A	41	SER	0	0.012	0.022	18.957	0.034	0.034	0.000	0.000	0.000	0.000
42	A	42	PRO	0	-0.038	-0.032	20.334	-0.026	-0.026	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.039	0.026	15.913	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.063	-0.025	19.969	0.012	0.012	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.098	0.054	20.633	0.004	0.004	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.880	0.941	20.001	0.208	0.208	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.025	0.011	13.531	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.051	-0.019	15.655	0.054	0.054	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.006	0.009	11.258	-0.102	-0.102	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.917	-0.955	12.908	-0.128	-0.128	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.059	0.032	11.941	-0.045	-0.045	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.041	-0.023	7.173	0.019	0.019	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.064	0.035	7.622	-0.383	-0.383	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.040	-0.014	9.730	0.133	0.133	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.031	-0.004	11.147	-0.046	-0.046	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.027	0.000	14.399	0.037	0.037	0.000	0.000	0.000	0.000
57	A	57	THR	0	0.004	-0.007	16.168	0.003	0.003	0.000	0.000	0.000	0.000
58	A	58	MET	0	-0.047	-0.027	19.135	0.010	0.010	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.013	0.046	22.425	0.011	0.011	0.000	0.000	0.000	0.000
60	A	60	PRO	0	-0.008	-0.005	25.776	0.007	0.007	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.019	-0.005	24.001	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.057	-0.002	26.221	0.019	0.019	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.149	0.055	26.882	-0.020	-0.020	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.066	-0.020	26.241	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.007	-0.035	21.950	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.794	-0.835	22.700	-0.237	-0.237	0.000	0.000	0.000	0.000
67	A	67	HIS	1	0.845	0.925	20.114	0.328	0.328	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.030	0.026	17.134	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.056	-0.046	15.054	0.007	0.007	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.007	-0.024	11.682	-0.039	-0.039	0.000	0.000	0.000	0.000
71	A	72	THR	0	-0.020	-0.025	6.086	-0.141	-0.141	0.000	0.000	0.000	0.000
72	A	73	ALA	0	0.030	0.015	2.383	-0.401	-0.070	1.348	-0.574	-1.106	-0.001
73	A	74	THR	0	-0.030	-0.021	2.456	-5.685	-4.037	1.522	-1.165	-2.006	-0.017
74	A	76	GLU	-1	-0.798	-0.895	3.896	3.094	3.603	0.006	0.035	-0.549	0.001
75	A	77	SER	0	-0.042	-0.024	6.520	-0.416	-0.416	0.000	0.000	0.000	0.000
76	A	78	ARG	1	0.807	0.906	2.445	-12.010	-10.598	3.433	-1.418	-3.427	0.006
77	A	79	LYS	1	0.910	0.942	2.557	-1.911	-0.398	1.904	-1.173	-2.243	-0.015
78	A	80	LEU	0	-0.051	-0.009	2.671	-2.497	0.140	4.144	-1.549	-5.232	0.011
79	A	81	GLU	-1	-0.796	-0.883	3.861	-1.455	-1.311	0.001	0.020	-0.165	0.000
80	A	82	LYS	1	0.835	0.908	7.139	1.021	1.021	0.000	0.000	0.000	0.000
81	A	83	GLY	0	-0.015	0.004	9.380	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	84	ILE	0	-0.008	0.005	12.807	0.016	0.016	0.000	0.000	0.000	0.000
83	A	85	GLN	0	0.027	0.029	15.598	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	86	VAL	0	-0.022	-0.026	18.809	0.004	0.004	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.856	-0.918	21.280	-0.261	-0.261	0.000	0.000	0.000	0.000
86	A	88	ILE	0	-0.024	-0.018	24.928	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	89	TYR	0	0.026	0.018	27.765	0.005	0.005	0.000	0.000	0.000	0.000
88	A	90	SER	0	-0.035	-0.030	31.520	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	91	PHE	0	0.067	0.012	34.449	0.004	0.004	0.000	0.000	0.000	0.000
90	A	92	PRO	0	-0.021	-0.001	37.119	0.003	0.003	0.000	0.000	0.000	0.000
91	A	93	LYS	1	0.839	0.912	38.702	0.106	0.106	0.000	0.000	0.000	0.000
92	A	94	ASP	-1	-0.881	-0.915	42.537	-0.095	-0.095	0.000	0.000	0.000	0.000
93	A	95	PRO	0	0.006	-0.004	45.521	0.000	0.000	0.000	0.000	0.000	0.000
94	A	96	GLU	-1	-0.961	-0.988	47.479	-0.074	-0.074	0.000	0.000	0.000	0.000
95	A	97	ILE	0	-0.061	-0.033	50.709	0.000	0.000	0.000	0.000	0.000	0.000
96	A	98	HIS	0	-0.001	-0.003	54.111	0.001	0.001	0.000	0.000	0.000	0.000
97	A	99	LEU	0	-0.006	-0.001	56.822	0.000	0.000	0.000	0.000	0.000	0.000
98	A	100	SER	0	-0.033	-0.024	60.402	0.001	0.001	0.000	0.000	0.000	0.000
99	A	101	GLY	0	-0.010	0.002	62.437	0.001	0.001	0.000	0.000	0.000	0.000
100	A	102	PRO	0	-0.042	-0.020	65.079	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	103	LEU	0	0.001	0.038	65.472	0.000	0.000	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.788	-0.885	67.933	-0.039	-0.039	0.000	0.000	0.000	0.000
103	A	105	ALA	0	-0.004	-0.015	70.927	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	106	GLY	0	0.011	0.008	71.358	0.001	0.001	0.000	0.000	0.000	0.000
105	A	107	LYS	1	0.810	0.899	69.476	0.041	0.041	0.000	0.000	0.000	0.000
106	A	108	PRO	0	-0.052	-0.031	67.259	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	109	ILE	0	-0.015	-0.007	63.254	0.000	0.000	0.000	0.000	0.000	0.000
108	A	110	THR	0	-0.007	-0.038	58.887	0.000	0.000	0.000	0.000	0.000	0.000
109	A	111	VAL	0	-0.005	0.007	56.311	0.000	0.000	0.000	0.000	0.000	0.000
110	A	112	LYS	1	0.860	0.911	52.577	0.069	0.069	0.000	0.000	0.000	0.000
111	A	113	CYS	0	-0.072	-0.023	50.621	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	114	SER	0	0.022	0.006	48.486	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	115	VAL	0	0.040	0.023	43.182	0.001	0.001	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.015	0.018	43.352	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	117	ASP	-1	-0.823	-0.897	38.361	-0.112	-0.112	0.000	0.000	0.000	0.000
116	A	118	VAL	0	0.028	0.021	37.830	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	119	TYR	0	-0.093	-0.050	30.213	0.003	0.003	0.000	0.000	0.000	0.000
118	A	120	PRO	0	0.026	0.002	32.712	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	121	PHE	0	0.071	0.012	35.108	0.003	0.003	0.000	0.000	0.000	0.000
120	A	122	ASP	-1	-0.796	-0.891	35.498	-0.146	-0.146	0.000	0.000	0.000	0.000
121	A	123	ARG	1	0.745	0.866	33.341	0.162	0.162	0.000	0.000	0.000	0.000
122	A	124	LEU	0	-0.048	-0.026	37.898	0.002	0.002	0.000	0.000	0.000	0.000
123	A	125	GLU	-1	-0.803	-0.884	41.028	-0.090	-0.090	0.000	0.000	0.000	0.000
124	A	126	ILE	0	-0.056	-0.029	44.481	0.000	0.000	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.788	-0.892	47.256	-0.083	-0.083	0.000	0.000	0.000	0.000
126	A	128	LEU	0	-0.027	-0.018	50.298	0.000	0.000	0.000	0.000	0.000	0.000
127	A	129	LEU	0	-0.004	-0.023	51.585	0.001	0.001	0.000	0.000	0.000	0.000
128	A	130	LYS	1	0.876	0.921	55.715	0.051	0.051	0.000	0.000	0.000	0.000
129	A	131	GLY	0	-0.012	0.006	58.336	0.002	0.002	0.000	0.000	0.000	0.000
130	A	132	ASP	-1	-0.963	-0.978	56.313	-0.059	-0.059	0.000	0.000	0.000	0.000
131	A	133	HIS	0	-0.025	-0.023	57.017	0.000	0.000	0.000	0.000	0.000	0.000
132	A	134	LEU	0	0.029	0.023	51.684	0.000	0.000	0.000	0.000	0.000	0.000
133	A	135	MET	0	-0.082	-0.028	55.926	0.002	0.002	0.000	0.000	0.000	0.000
134	A	136	LYS	1	0.882	0.923	53.433	0.070	0.070	0.000	0.000	0.000	0.000
135	A	137	SER	0	0.039	0.037	49.447	0.001	0.001	0.000	0.000	0.000	0.000
136	A	138	GLN	0	-0.105	-0.053	47.841	0.005	0.005	0.000	0.000	0.000	0.000
137	A	139	GLU	-1	-0.849	-0.914	44.420	-0.100	-0.100	0.000	0.000	0.000	0.000
138	A	140	PHE	0	-0.019	-0.031	42.484	0.005	0.005	0.000	0.000	0.000	0.000
139	A	141	LEU	0	0.011	0.012	40.617	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	142	GLU	-1	-0.957	-0.972	41.039	-0.106	-0.106	0.000	0.000	0.000	0.000
141	A	143	ASP	-1	-0.845	-0.943	39.753	-0.111	-0.111	0.000	0.000	0.000	0.000
142	A	144	ALA	0	-0.064	-0.027	40.432	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	145	ASP	-1	-0.861	-0.915	38.112	-0.125	-0.125	0.000	0.000	0.000	0.000
144	A	146	ARG	1	0.859	0.903	31.760	0.163	0.163	0.000	0.000	0.000	0.000
145	A	147	LYS	1	0.767	0.877	28.231	0.209	0.209	0.000	0.000	0.000	0.000
146	A	148	SER	0	-0.008	-0.004	34.384	0.000	0.000	0.000	0.000	0.000	0.000
147	A	149	LEU	0	-0.048	-0.020	34.619	0.000	0.000	0.000	0.000	0.000	0.000
148	A	150	GLU	-1	-0.891	-0.926	38.382	-0.094	-0.094	0.000	0.000	0.000	0.000
149	A	151	THR	0	-0.013	-0.030	42.054	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	152	LYS	1	0.792	0.918	42.243	0.109	0.109	0.000	0.000	0.000	0.000
151	A	153	SER	0	-0.007	-0.024	45.740	0.001	0.001	0.000	0.000	0.000	0.000
152	A	154	LEU	0	0.015	0.022	49.321	0.000	0.000	0.000	0.000	0.000	0.000
153	A	155	GLU	-1	-0.811	-0.890	51.677	-0.066	-0.066	0.000	0.000	0.000	0.000
154	A	156	VAL	0	-0.002	0.002	55.436	0.000	0.000	0.000	0.000	0.000	0.000
155	A	157	THR	0	0.035	0.031	58.342	0.000	0.000	0.000	0.000	0.000	0.000
156	A	158	PHE	0	-0.029	-0.008	62.065	0.000	0.000	0.000	0.000	0.000	0.000
157	A	159	THR	0	0.027	0.023	64.483	0.000	0.000	0.000	0.000	0.000	0.000
158	A	160	PRO	0	-0.002	0.021	66.371	0.000	0.000	0.000	0.000	0.000	0.000
159	A	161	VAL	0	0.017	-0.006	67.907	0.001	0.001	0.000	0.000	0.000	0.000
160	A	162	ILE	0	0.041	0.000	70.115	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	163	GLU	-1	-0.872	-0.944	69.511	-0.041	-0.041	0.000	0.000	0.000	0.000
162	A	164	ASP	-1	-0.838	-0.911	65.926	-0.049	-0.049	0.000	0.000	0.000	0.000
163	A	165	ILE	0	-0.018	0.011	66.052	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	166	GLY	0	0.051	0.035	66.078	0.001	0.001	0.000	0.000	0.000	0.000
165	A	167	LYS	1	0.781	0.891	62.754	0.045	0.045	0.000	0.000	0.000	0.000
166	A	168	VAL	0	-0.007	-0.009	57.263	0.000	0.000	0.000	0.000	0.000	0.000
167	A	169	LEU	0	0.000	0.006	57.585	0.000	0.000	0.000	0.000	0.000	0.000
168	A	170	VAL	0	-0.016	-0.022	52.198	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	172	ARG	1	0.953	0.966	47.639	0.077	0.077	0.000	0.000	0.000	0.000
170	A	173	ALA	0	0.008	0.019	43.991	0.000	0.000	0.000	0.000	0.000	0.000
171	A	174	LYS	1	0.784	0.852	42.570	0.089	0.089	0.000	0.000	0.000	0.000
172	A	175	LEU	0	0.028	0.002	35.520	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	176	HIS	0	-0.001	0.012	36.585	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	177	ILE	0	0.002	-0.018	32.090	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	178	ASP	-1	-0.862	-0.936	31.477	-0.193	-0.193	0.000	0.000	0.000	0.000
176	A	179	GLU	-1	-0.800	-0.875	30.507	-0.162	-0.162	0.000	0.000	0.000	0.000
177	A	180	MET	0	-0.159	-0.068	28.041	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	181	ASP	-1	-0.824	-0.912	32.669	-0.123	-0.123	0.000	0.000	0.000	0.000
179	A	182	SER	0	-0.086	-0.034	35.866	0.003	0.003	0.000	0.000	0.000	0.000
180	A	183	VAL	0	-0.068	-0.042	39.198	0.006	0.006	0.000	0.000	0.000	0.000
181	A	184	PRO	0	0.006	0.011	38.786	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	185	THR	0	0.015	0.011	36.909	0.002	0.002	0.000	0.000	0.000	0.000
183	A	186	VAL	0	-0.067	-0.037	39.264	0.003	0.003	0.000	0.000	0.000	0.000
184	A	187	ARG	1	0.866	0.943	39.401	0.109	0.109	0.000	0.000	0.000	0.000
185	A	188	GLN	0	0.022	-0.007	44.522	0.001	0.001	0.000	0.000	0.000	0.000
186	A	189	ALA	0	0.019	0.033	48.247	0.000	0.000	0.000	0.000	0.000	0.000
187	A	190	VAL	0	0.005	-0.013	51.229	0.000	0.000	0.000	0.000	0.000	0.000
188	A	191	LYS	1	0.916	0.957	54.846	0.054	0.054	0.000	0.000	0.000	0.000
189	A	192	GLU	-1	-0.845	-0.911	58.096	-0.048	-0.048	0.000	0.000	0.000	0.000
190	A	193	LEU	0	-0.025	-0.017	61.466	0.000	0.000	0.000	0.000	0.000	0.000
191	A	194	GLN	0	-0.044	-0.044	64.320	0.002	0.002	0.000	0.000	0.000	0.000
192	A	195	VAL	0	0.003	-0.020	66.859	0.000	0.000	0.000	0.000	0.000	0.000
193	A	196	ASP	-1	-0.988	-0.974	70.433	-0.036	-0.036	0.000	0.000	0.000	0.000

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