FMO DATABASE

FMODB ID: R8KL8

Calculation Name: 1VHC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VHC

Chain ID: A

ChEMBL ID:

UniProt ID: P44480

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	212
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2402511.740293
FMO2-HF: Nuclear repulsion	2322977.14806
FMO2-HF: Total energy	-79534.592233
FMO2-MP2: Total energy	-79768.242122

3D Structure Molmil

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
0.97	2.215	-0.011	-0.487	-0.747	0.003

Interaction energy analysis for fragmet #1(A:2:SER)

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 : -0.016

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	4	THR	0	0.045	-0.001	3.858	-0.739	0.385	-0.010	-0.478	-0.636	0.003
4	A	5	THR	0	0.054	0.001	6.369	0.413	0.413	0.000	0.000	0.000	0.000
5	A	6	GLN	0	0.014	0.005	9.204	0.153	0.153	0.000	0.000	0.000	0.000
6	A	7	GLN	0	0.046	0.039	6.728	-0.506	-0.506	0.000	0.000	0.000	0.000
7	A	8	ILE	0	-0.004	0.006	5.800	0.280	0.280	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.007	0.000	9.287	0.160	0.160	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.748	-0.850	12.694	-0.163	-0.163	0.000	0.000	0.000	0.000
10	A	11	LYS	1	0.943	0.985	8.145	-0.444	-0.444	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.035	-0.016	12.412	0.058	0.058	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.844	0.900	14.550	0.193	0.193	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.958	-0.965	13.953	0.130	0.130	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.019	-0.013	13.871	0.001	0.001	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.869	0.918	17.957	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	17	ILE	0	-0.041	-0.010	19.475	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	18	VAL	0	0.025	0.014	16.002	0.020	0.020	0.000	0.000	0.000	0.000
18	A	19	PRO	0	0.001	0.013	17.411	-0.019	-0.019	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.036	-0.027	18.443	0.024	0.024	0.000	0.000	0.000	0.000
20	A	21	ILE	0	0.004	0.001	18.101	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	22	ALA	0	-0.030	-0.026	20.451	0.011	0.011	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.016	-0.005	20.662	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.826	-0.896	24.376	0.141	0.141	0.000	0.000	0.000	0.000
24	A	25	ASN	0	-0.023	-0.028	25.764	0.002	0.002	0.000	0.000	0.000	0.000
25	A	26	ALA	0	0.032	0.016	20.987	0.007	0.007	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.866	-0.942	21.334	0.269	0.269	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.810	-0.896	22.823	0.190	0.190	0.000	0.000	0.000	0.000
28	A	29	ILE	0	-0.057	-0.031	17.110	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	30	LEU	0	0.012	0.020	18.108	0.018	0.018	0.000	0.000	0.000	0.000
30	A	31	PRO	0	0.034	0.029	20.395	0.003	0.003	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.003	0.025	20.720	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.018	0.006	16.764	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.805	-0.891	18.733	0.295	0.295	0.000	0.000	0.000	0.000
34	A	35	THR	0	-0.087	-0.061	20.833	-0.022	-0.022	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.028	-0.011	18.600	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	37	ALA	0	0.037	0.025	17.510	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.872	0.930	19.199	-0.182	-0.182	0.000	0.000	0.000	0.000
38	A	39	ASN	0	-0.066	-0.033	22.405	-0.033	-0.033	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.034	0.031	20.714	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.037	-0.021	17.803	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	42	SER	0	0.023	0.009	13.576	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.020	-0.011	12.815	0.074	0.074	0.000	0.000	0.000	0.000
43	A	44	ALA	0	-0.001	-0.001	13.365	-0.041	-0.041	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.846	-0.911	13.581	0.153	0.153	0.000	0.000	0.000	0.000
45	A	46	ILE	0	0.020	0.020	14.638	-0.036	-0.036	0.000	0.000	0.000	0.000
46	A	47	THR	0	-0.043	-0.038	16.820	0.006	0.006	0.000	0.000	0.000	0.000
47	A	48	PHE	0	0.058	0.002	15.041	0.000	0.000	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.889	0.953	20.218	-0.143	-0.143	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.024	-0.014	22.353	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.897	-0.953	22.038	0.210	0.210	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.014	0.009	22.095	0.019	0.019	0.000	0.000	0.000	0.000
52	A	53	ALA	0	-0.015	-0.001	17.924	0.028	0.028	0.000	0.000	0.000	0.000
53	A	54	ALA	0	0.041	0.014	16.181	0.047	0.047	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.805	-0.892	16.110	0.396	0.396	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.010	0.009	17.571	0.026	0.026	0.000	0.000	0.000	0.000
56	A	57	ILE	0	-0.020	-0.017	11.418	0.029	0.029	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.866	0.921	12.858	-0.363	-0.363	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.041	-0.015	14.205	0.033	0.033	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.003	0.002	12.917	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.778	0.854	6.628	-1.631	-1.631	0.000	0.000	0.000	0.000
61	A	62	ALA	0	-0.033	-0.016	11.238	0.038	0.038	0.000	0.000	0.000	0.000
62	A	63	ASN	0	-0.050	-0.021	13.595	-0.043	-0.043	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.842	0.907	13.369	-0.445	-0.445	0.000	0.000	0.000	0.000
64	A	65	PRO	0	0.024	0.007	8.764	0.103	0.103	0.000	0.000	0.000	0.000
65	A	66	ASP	-1	-0.935	-0.966	7.945	1.070	1.070	0.000	0.000	0.000	0.000
66	A	67	PHE	0	-0.007	0.003	9.423	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.021	0.002	8.035	0.210	0.210	0.000	0.000	0.000	0.000
68	A	69	ILE	0	-0.001	-0.011	8.584	-0.172	-0.172	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.000	0.006	9.390	0.057	0.057	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.022	0.006	11.698	0.008	0.008	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.042	0.005	13.686	-0.061	-0.061	0.000	0.000	0.000	0.000
72	A	73	THR	0	-0.085	-0.040	17.018	0.008	0.008	0.000	0.000	0.000	0.000
73	A	74	VAL	0	0.034	0.034	15.046	0.000	0.000	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.016	-0.026	18.323	-0.031	-0.031	0.000	0.000	0.000	0.000
75	A	76	THR	0	-0.054	-0.041	19.608	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.046	0.001	17.752	0.016	0.016	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.858	-0.926	16.948	0.230	0.230	0.000	0.000	0.000	0.000
78	A	79	GLN	0	0.054	0.037	17.209	0.028	0.028	0.000	0.000	0.000	0.000
79	A	80	VAL	0	0.010	0.010	12.316	0.052	0.052	0.000	0.000	0.000	0.000
80	A	81	VAL	0	0.018	0.003	12.381	0.103	0.103	0.000	0.000	0.000	0.000
81	A	82	LEU	0	0.029	0.023	12.929	0.113	0.113	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.010	0.014	11.905	0.073	0.073	0.000	0.000	0.000	0.000
83	A	84	LYS	1	0.839	0.931	5.426	-0.969	-0.969	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.017	-0.018	8.879	0.302	0.302	0.000	0.000	0.000	0.000
85	A	86	SER	0	-0.075	-0.043	11.317	-0.042	-0.042	0.000	0.000	0.000	0.000
86	A	87	GLY	0	0.021	0.023	7.887	-0.029	-0.029	0.000	0.000	0.000	0.000
87	A	88	ALA	0	0.005	0.002	7.547	0.170	0.170	0.000	0.000	0.000	0.000
88	A	89	ASP	-1	-0.825	-0.895	4.645	1.727	1.848	-0.001	-0.009	-0.111	0.000
89	A	90	PHE	0	-0.048	-0.037	5.985	-0.517	-0.517	0.000	0.000	0.000	0.000
90	A	91	VAL	0	0.019	0.016	8.795	0.131	0.131	0.000	0.000	0.000	0.000
91	A	92	VAL	0	-0.022	-0.006	12.112	-0.087	-0.087	0.000	0.000	0.000	0.000
92	A	93	THR	0	-0.033	-0.027	15.554	0.022	0.022	0.000	0.000	0.000	0.000
93	A	94	PRO	0	-0.008	0.000	18.868	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	95	GLY	0	0.027	0.006	22.074	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	96	LEU	0	0.009	0.038	20.038	0.012	0.012	0.000	0.000	0.000	0.000
96	A	97	ASN	0	0.018	0.007	20.826	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	98	PRO	0	0.097	0.026	20.227	0.005	0.005	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.980	0.994	19.623	-0.063	-0.063	0.000	0.000	0.000	0.000
99	A	100	ILE	0	-0.018	0.002	16.532	0.008	0.008	0.000	0.000	0.000	0.000
100	A	101	VAL	0	0.051	0.025	15.538	0.014	0.014	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.860	0.913	14.744	0.097	0.097	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.005	0.006	14.497	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	104	CYS	0	-0.051	-0.025	11.222	0.061	0.061	0.000	0.000	0.000	0.000
104	A	105	GLN	0	-0.011	-0.015	10.353	0.006	0.006	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.807	-0.879	11.220	-0.168	-0.168	0.000	0.000	0.000	0.000
106	A	107	LEU	0	-0.051	-0.016	10.097	0.022	0.022	0.000	0.000	0.000	0.000
107	A	108	ASN	0	-0.003	-0.004	5.888	0.118	0.118	0.000	0.000	0.000	0.000
108	A	109	PHE	0	-0.071	-0.043	5.768	0.138	0.138	0.000	0.000	0.000	0.000
109	A	110	PRO	0	0.025	0.020	5.518	0.100	0.100	0.000	0.000	0.000	0.000
110	A	111	ILE	0	0.014	-0.003	8.317	0.206	0.206	0.000	0.000	0.000	0.000
111	A	112	THR	0	-0.010	-0.009	11.877	-0.046	-0.046	0.000	0.000	0.000	0.000
112	A	113	PRO	0	0.024	0.022	14.900	0.048	0.048	0.000	0.000	0.000	0.000
113	A	114	GLY	0	0.005	0.022	17.926	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	115	VAL	0	-0.024	-0.029	21.408	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	116	ASN	0	-0.007	-0.018	24.342	0.000	0.000	0.000	0.000	0.000	0.000
116	A	117	ASN	0	-0.003	-0.001	27.844	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	118	PRO	0	0.094	0.029	28.401	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	119	MET	0	0.035	0.037	28.833	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	120	ALA	0	-0.016	-0.014	25.434	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	121	ILE	0	0.003	0.003	24.356	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.835	-0.893	24.291	-0.084	-0.084	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.016	-0.005	23.112	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	124	ALA	0	-0.012	-0.016	20.275	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.020	-0.013	20.258	-0.025	-0.025	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.912	-0.938	21.818	-0.134	-0.134	0.000	0.000	0.000	0.000
126	A	127	MET	0	-0.118	-0.049	18.277	0.002	0.002	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.024	0.018	17.724	-0.028	-0.028	0.000	0.000	0.000	0.000
128	A	129	ILE	0	-0.095	-0.051	15.241	-0.048	-0.048	0.000	0.000	0.000	0.000
129	A	130	SER	0	0.044	0.020	17.557	0.026	0.026	0.000	0.000	0.000	0.000
130	A	131	ALA	0	-0.036	-0.019	15.246	0.020	0.020	0.000	0.000	0.000	0.000
131	A	132	VAL	0	0.025	0.010	16.585	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.858	0.926	16.260	-0.039	-0.039	0.000	0.000	0.000	0.000
133	A	134	PHE	0	-0.021	-0.004	20.246	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	135	PHE	0	0.007	0.002	23.789	0.014	0.014	0.000	0.000	0.000	0.000
135	A	136	PRO	0	-0.020	0.002	25.712	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.043	0.001	26.522	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	138	GLU	-1	-0.762	-0.852	28.454	0.010	0.010	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.040	-0.020	31.931	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	140	SER	0	-0.020	-0.005	30.234	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.001	-0.009	32.477	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.017	0.012	30.749	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	143	VAL	0	0.031	0.006	30.566	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	144	LYS	1	0.939	0.976	31.925	0.004	0.004	0.000	0.000	0.000	0.000
144	A	145	MET	0	-0.008	0.006	31.176	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	146	ILE	0	0.014	0.009	26.466	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.943	0.971	29.974	0.013	0.013	0.000	0.000	0.000	0.000
147	A	148	ALA	0	-0.028	0.000	32.440	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	149	LEU	0	-0.005	-0.014	28.810	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.011	-0.014	26.217	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	151	GLY	0	-0.010	0.012	29.957	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	152	PRO	0	-0.048	-0.017	31.576	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	153	TYR	0	-0.060	-0.073	26.769	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	154	ALA	0	0.040	0.025	26.727	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	155	GLN	0	-0.023	-0.010	23.851	0.008	0.008	0.000	0.000	0.000	0.000
155	A	156	LEU	0	-0.009	0.007	22.145	-0.021	-0.021	0.000	0.000	0.000	0.000
156	A	157	GLN	0	-0.014	0.000	16.477	0.016	0.016	0.000	0.000	0.000	0.000
157	A	158	ILE	0	0.023	0.007	19.631	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	159	MET	0	-0.004	0.004	15.904	0.008	0.008	0.000	0.000	0.000	0.000
159	A	160	PRO	0	0.013	0.017	20.351	0.010	0.010	0.000	0.000	0.000	0.000
160	A	161	THR	0	0.056	0.021	21.088	0.009	0.009	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.029	0.013	24.020	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	163	GLY	0	0.009	-0.003	27.461	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	164	ILE	0	-0.039	-0.005	25.100	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.035	-0.003	28.670	0.009	0.009	0.000	0.000	0.000	0.000
165	A	166	LEU	0	0.009	-0.001	29.787	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	167	HIS	0	-0.002	0.011	31.620	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	168	ASN	0	0.012	-0.009	30.897	0.000	0.000	0.000	0.000	0.000	0.000
168	A	169	ILE	0	0.005	0.000	24.691	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	170	ARG	1	0.884	0.923	28.016	-0.024	-0.024	0.000	0.000	0.000	0.000
170	A	171	ASP	-1	-0.900	-0.948	30.084	0.002	0.002	0.000	0.000	0.000	0.000
171	A	172	TYR	0	-0.119	-0.103	26.527	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.006	-0.016	23.138	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	174	ALA	0	-0.014	0.014	26.513	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	175	ILE	0	-0.064	-0.025	27.252	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	176	PRO	0	0.034	0.008	25.583	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	177	ASN	0	-0.042	-0.029	23.565	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	178	ILE	0	-0.081	-0.033	22.269	-0.010	-0.010	0.000	0.000	0.000	0.000
178	A	179	VAL	0	-0.036	-0.006	16.017	0.000	0.000	0.000	0.000	0.000	0.000
179	A	180	ALA	0	0.021	-0.006	17.660	0.015	0.015	0.000	0.000	0.000	0.000
180	A	181	CYS	0	-0.057	-0.003	19.675	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	182	GLY	0	0.043	0.020	20.453	0.016	0.016	0.000	0.000	0.000	0.000
182	A	183	GLY	0	-0.023	-0.032	21.300	-0.013	-0.013	0.000	0.000	0.000	0.000
183	A	184	SER	0	0.025	0.010	22.738	0.010	0.010	0.000	0.000	0.000	0.000
184	A	185	TRP	0	0.019	0.012	25.074	0.006	0.006	0.000	0.000	0.000	0.000
185	A	186	PHE	0	0.055	0.017	21.742	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	187	VAL	0	-0.008	-0.004	21.906	0.009	0.009	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.819	-0.878	25.219	0.106	0.106	0.000	0.000	0.000	0.000
188	A	189	LYS	1	0.873	0.907	27.255	-0.131	-0.131	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.875	0.916	28.281	-0.085	-0.085	0.000	0.000	0.000	0.000
190	A	191	LEU	0	-0.004	0.015	29.311	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	192	ILE	0	0.023	0.023	24.110	0.003	0.003	0.000	0.000	0.000	0.000
192	A	193	GLN	0	-0.005	0.004	28.007	0.001	0.001	0.000	0.000	0.000	0.000
193	A	194	SER	0	-0.070	-0.044	30.699	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	195	ASN	0	-0.024	-0.033	28.402	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	196	ASN	0	0.003	0.017	30.491	0.000	0.000	0.000	0.000	0.000	0.000
196	A	197	TRP	0	0.025	-0.012	24.900	0.003	0.003	0.000	0.000	0.000	0.000
197	A	198	ASP	-1	-0.882	-0.937	28.395	0.116	0.116	0.000	0.000	0.000	0.000
198	A	199	GLU	-1	-0.853	-0.898	30.986	0.082	0.082	0.000	0.000	0.000	0.000
199	A	200	ILE	0	-0.017	-0.004	25.089	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.029	0.004	26.563	0.002	0.002	0.000	0.000	0.000	0.000
201	A	202	ARG	1	0.678	0.796	27.611	-0.081	-0.081	0.000	0.000	0.000	0.000
202	A	203	LEU	0	-0.016	0.001	28.497	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	204	VAL	0	-0.017	-0.014	23.114	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	205	ARG	1	0.916	0.953	25.865	-0.111	-0.111	0.000	0.000	0.000	0.000
205	A	206	GLU	-1	-0.805	-0.874	27.910	0.063	0.063	0.000	0.000	0.000	0.000
206	A	207	VAL	0	-0.015	-0.019	24.833	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	208	ILE	0	-0.020	-0.008	22.796	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	209	ASP	-1	-0.848	-0.920	25.953	0.061	0.061	0.000	0.000	0.000	0.000
209	A	210	ILE	0	-0.038	-0.008	29.220	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	211	ILE	0	-0.042	-0.026	24.084	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	212	LYS	1	0.802	0.898	23.725	-0.074	-0.074	0.000	0.000	0.000	0.000
212	A	213	GLU	-1	-0.928	-0.931	28.744	0.015	0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)