FMO DATABASE

FMODB ID: R5RG8

Calculation Name: 4H5P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4H5P

Chain ID: A

ChEMBL ID:

UniProt ID: D3K5I7

Base Structure: X-ray

Registration Date: 2023-06-20

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	244
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2894427.391993
FMO2-HF: Nuclear repulsion	2798022.004947
FMO2-HF: Total energy	-96405.387046
FMO2-MP2: Total energy	-96682.925014

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:2:ASP)

Summations of interaction energy for fragment #1(A:2:ASP)

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.
-42.361	-36.81	4.449	-3.998	-6.003	0.005

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.905 / q_NPA : -0.956

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	TYR	0	0.015	-0.012	2.425	-15.282	-10.743	3.815	-3.437	-4.917	0.000
4	A	5	GLN	0	-0.012	-0.002	4.591	-3.042	-2.854	-0.001	-0.013	-0.174	0.000
5	A	6	GLU	-1	-0.846	-0.906	6.984	31.105	31.105	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.011	0.001	2.867	-3.882	-3.058	0.635	-0.548	-0.912	0.005
7	A	8	ALA	0	-0.008	-0.001	6.933	-2.748	-2.748	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.024	-0.014	9.661	-2.106	-2.106	0.000	0.000	0.000	0.000
9	A	10	GLN	0	-0.054	-0.040	8.482	-1.547	-1.547	0.000	0.000	0.000	0.000
10	A	11	PHE	0	-0.019	-0.002	10.901	-1.540	-1.540	0.000	0.000	0.000	0.000
11	A	12	ALA	0	-0.026	-0.016	12.609	-1.352	-1.352	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.031	-0.005	14.818	-1.126	-1.126	0.000	0.000	0.000	0.000
13	A	14	GLN	0	-0.051	-0.024	14.382	0.198	0.198	0.000	0.000	0.000	0.000
14	A	15	ALA	0	-0.012	-0.002	17.894	-0.340	-0.340	0.000	0.000	0.000	0.000
15	A	16	VAL	0	-0.006	-0.008	21.222	0.011	0.011	0.000	0.000	0.000	0.000
16	A	17	ASP	-1	-0.794	-0.885	22.793	10.539	10.539	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.851	0.895	25.331	-9.068	-9.068	0.000	0.000	0.000	0.000
18	A	19	ASN	0	-0.015	-0.015	28.344	-0.305	-0.305	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.859	-0.913	22.207	13.106	13.106	0.000	0.000	0.000	0.000
20	A	21	ILE	0	0.007	0.004	23.272	-0.064	-0.064	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.797	-0.887	25.871	8.835	8.835	0.000	0.000	0.000	0.000
22	A	23	GLN	0	-0.059	-0.020	28.259	-0.446	-0.446	0.000	0.000	0.000	0.000
23	A	24	TRP	0	-0.024	-0.020	22.754	-0.334	-0.334	0.000	0.000	0.000	0.000
24	A	25	VAL	0	-0.046	-0.021	26.962	-0.157	-0.157	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.813	0.893	29.014	-9.409	-9.409	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.937	-0.968	27.701	10.529	10.529	0.000	0.000	0.000	0.000
27	A	28	PHE	0	-0.037	-0.021	23.837	-0.091	-0.091	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.000	0.025	29.367	-0.070	-0.070	0.000	0.000	0.000	0.000
29	A	30	TYR	0	-0.016	-0.021	32.541	-0.202	-0.202	0.000	0.000	0.000	0.000
30	A	31	GLN	0	0.040	0.026	34.403	-0.466	-0.466	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.049	0.026	37.330	-0.069	-0.069	0.000	0.000	0.000	0.000
32	A	33	PHE	0	-0.056	-0.035	40.812	0.043	0.043	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.766	-0.876	43.705	6.585	6.585	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.010	0.006	45.734	0.024	0.024	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.829	0.889	47.138	-6.510	-6.510	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.885	0.926	40.372	-7.479	-7.479	0.000	0.000	0.000	0.000
37	A	38	VAL	0	-0.021	-0.012	45.961	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	39	ILE	0	0.012	-0.008	48.168	-0.069	-0.069	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.875	-0.912	45.157	6.842	6.842	0.000	0.000	0.000	0.000
40	A	41	LEU	0	0.006	0.006	43.799	-0.061	-0.061	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.045	-0.027	48.004	-0.075	-0.075	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.952	0.967	51.594	-5.948	-5.948	0.000	0.000	0.000	0.000
43	A	44	GLN	0	-0.021	0.004	45.231	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	45	TYR	0	-0.013	-0.013	44.400	0.001	0.001	0.000	0.000	0.000	0.000
45	A	46	GLY	0	0.002	0.000	51.114	-0.071	-0.071	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.021	0.012	54.466	-0.118	-0.118	0.000	0.000	0.000	0.000
47	A	48	ALA	0	0.011	-0.011	56.396	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.863	-0.912	58.401	5.227	5.227	0.000	0.000	0.000	0.000
49	A	50	TRP	0	-0.011	0.000	55.163	0.016	0.016	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.802	-0.888	57.085	5.112	5.112	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.931	0.963	59.617	-4.914	-4.914	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.738	-0.850	56.735	5.431	5.431	0.000	0.000	0.000	0.000
53	A	54	ALA	0	0.021	0.009	55.998	0.028	0.028	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.840	0.903	57.170	-5.031	-5.031	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.871	0.939	58.937	-5.302	-5.302	0.000	0.000	0.000	0.000
56	A	57	MET	0	-0.021	-0.006	53.551	0.046	0.046	0.000	0.000	0.000	0.000
57	A	58	ILE	0	0.036	0.025	56.114	0.052	0.052	0.000	0.000	0.000	0.000
58	A	59	VAL	0	0.056	0.026	57.852	0.003	0.003	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.025	0.001	56.311	0.001	0.001	0.000	0.000	0.000	0.000
60	A	61	ALA	0	-0.012	-0.016	54.155	0.034	0.034	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.043	-0.013	55.349	0.047	0.047	0.000	0.000	0.000	0.000
62	A	63	THR	0	0.007	-0.002	58.305	-0.045	-0.045	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.792	0.889	57.083	-5.344	-5.344	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.051	0.043	53.792	0.071	0.071	0.000	0.000	0.000	0.000
65	A	66	ASN	0	-0.005	-0.016	46.924	-0.051	-0.051	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.897	0.913	45.449	-6.576	-6.576	0.000	0.000	0.000	0.000
67	A	68	PRO	0	0.055	0.032	48.839	-0.107	-0.107	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.909	0.897	48.369	-6.331	-6.331	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.981	0.993	50.330	-6.121	-6.121	0.000	0.000	0.000	0.000
70	A	71	MET	0	-0.038	-0.005	52.144	-0.138	-0.138	0.000	0.000	0.000	0.000
71	A	72	MET	0	0.001	0.011	54.244	-0.083	-0.083	0.000	0.000	0.000	0.000
72	A	73	MET	0	-0.024	0.009	50.682	-0.109	-0.109	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.907	0.963	56.625	-5.433	-5.433	0.000	0.000	0.000	0.000
74	A	75	MET	0	0.023	0.030	58.109	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	76	SER	0	0.028	0.001	61.396	0.052	0.052	0.000	0.000	0.000	0.000
76	A	77	LYS	1	1.002	1.005	62.375	-4.744	-4.744	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.725	-0.857	62.654	4.889	4.889	0.000	0.000	0.000	0.000
78	A	79	GLY	0	0.024	0.024	61.926	0.060	0.060	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.849	0.902	58.370	-5.219	-5.219	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.046	0.023	57.945	0.105	0.105	0.000	0.000	0.000	0.000
81	A	82	THR	0	-0.030	-0.020	58.808	0.048	0.048	0.000	0.000	0.000	0.000
82	A	83	VAL	0	-0.009	-0.023	54.136	0.076	0.076	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.760	-0.826	53.001	6.127	6.127	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.016	0.011	53.828	0.109	0.109	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.032	-0.018	54.217	0.072	0.072	0.000	0.000	0.000	0.000
86	A	87	ILE	0	-0.020	-0.025	48.824	0.108	0.108	0.000	0.000	0.000	0.000
87	A	88	ASN	0	-0.009	-0.015	49.596	0.250	0.250	0.000	0.000	0.000	0.000
88	A	89	LYS	1	0.826	0.930	50.236	-5.495	-5.495	0.000	0.000	0.000	0.000
89	A	90	TYR	0	-0.082	-0.082	49.888	0.113	0.113	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.901	0.952	45.002	-6.497	-6.497	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.042	0.001	45.670	0.141	0.141	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.835	0.893	41.539	-7.286	-7.286	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.857	-0.928	44.396	6.559	6.559	0.000	0.000	0.000	0.000
94	A	95	GLY	0	-0.032	-0.010	43.467	0.169	0.169	0.000	0.000	0.000	0.000
95	A	96	ASN	0	-0.008	-0.018	39.520	-0.238	-0.238	0.000	0.000	0.000	0.000
96	A	97	PRO	0	0.062	0.052	38.564	0.180	0.180	0.000	0.000	0.000	0.000
97	A	98	SER	0	0.096	0.034	36.514	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	99	ARG	1	0.835	0.907	37.959	-7.959	-7.959	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.802	-0.861	37.695	7.950	7.950	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.835	-0.884	39.933	7.378	7.378	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.014	0.011	42.790	-0.080	-0.080	0.000	0.000	0.000	0.000
102	A	103	THR	0	-0.003	-0.011	44.920	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.044	0.019	47.805	-0.059	-0.059	0.000	0.000	0.000	0.000
104	A	105	SER	0	0.018	-0.014	48.795	-0.129	-0.129	0.000	0.000	0.000	0.000
105	A	106	ARG	1	0.761	0.863	40.911	-7.308	-7.308	0.000	0.000	0.000	0.000
106	A	107	VAL	0	0.033	0.017	48.919	-0.038	-0.038	0.000	0.000	0.000	0.000
107	A	108	ALA	0	-0.004	-0.003	52.140	-0.075	-0.075	0.000	0.000	0.000	0.000
108	A	109	ALA	0	0.011	0.015	50.090	-0.095	-0.095	0.000	0.000	0.000	0.000
109	A	110	ALA	0	-0.007	-0.008	50.376	-0.041	-0.041	0.000	0.000	0.000	0.000
110	A	111	LEU	0	-0.007	-0.002	52.120	-0.068	-0.068	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.058	0.039	54.982	-0.123	-0.123	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.083	0.043	56.780	-0.083	-0.083	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.866	0.932	59.660	-4.989	-4.989	0.000	0.000	0.000	0.000
114	A	115	THR	0	-0.028	-0.051	56.486	-0.095	-0.095	0.000	0.000	0.000	0.000
115	A	116	CYS	0	0.009	0.005	59.179	-0.044	-0.044	0.000	0.000	0.000	0.000
116	A	117	GLN	0	0.000	0.003	61.655	-0.114	-0.114	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.021	-0.008	62.052	-0.073	-0.073	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.031	-0.002	59.955	-0.038	-0.038	0.000	0.000	0.000	0.000
119	A	120	VAL	0	0.000	0.004	63.980	-0.042	-0.042	0.000	0.000	0.000	0.000
120	A	121	VAL	0	-0.025	-0.006	67.278	-0.056	-0.056	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.027	-0.025	62.398	-0.021	-0.021	0.000	0.000	0.000	0.000
122	A	123	SER	0	0.044	0.012	65.413	0.045	0.045	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.783	-0.842	66.059	4.634	4.634	0.000	0.000	0.000	0.000
124	A	125	TRP	0	-0.027	-0.014	64.564	0.007	0.007	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.007	0.008	60.615	0.098	0.098	0.000	0.000	0.000	0.000
126	A	127	PRO	0	-0.068	-0.042	56.941	-0.036	-0.036	0.000	0.000	0.000	0.000
127	A	128	VAL	0	0.005	0.016	59.415	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	129	THR	0	0.047	0.037	61.866	0.022	0.022	0.000	0.000	0.000	0.000
129	A	130	GLY	0	0.075	0.007	65.339	0.018	0.018	0.000	0.000	0.000	0.000
130	A	131	THR	0	-0.012	-0.036	67.473	-0.037	-0.037	0.000	0.000	0.000	0.000
131	A	132	THR	0	-0.068	-0.045	64.758	-0.022	-0.022	0.000	0.000	0.000	0.000
132	A	133	MET	0	-0.050	-0.007	62.574	0.039	0.039	0.000	0.000	0.000	0.000
133	A	134	ASP	-1	-0.786	-0.863	66.570	4.443	4.443	0.000	0.000	0.000	0.000
134	A	135	GLY	0	-0.010	0.001	69.771	-0.055	-0.055	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.063	-0.031	63.816	0.017	0.017	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.015	-0.027	67.363	0.016	0.016	0.000	0.000	0.000	0.000
137	A	138	PRO	0	-0.013	0.005	69.141	0.023	0.023	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.007	0.001	71.794	0.006	0.006	0.000	0.000	0.000	0.000
139	A	140	TYR	0	-0.001	-0.018	62.015	0.041	0.041	0.000	0.000	0.000	0.000
140	A	141	PRO	0	0.021	-0.015	65.166	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	142	ARG	1	0.825	0.884	64.803	-4.462	-4.462	0.000	0.000	0.000	0.000
142	A	143	HIS	0	0.023	0.007	63.600	0.091	0.091	0.000	0.000	0.000	0.000
143	A	144	MET	0	-0.006	0.005	60.576	0.077	0.077	0.000	0.000	0.000	0.000
144	A	145	MET	0	-0.066	-0.007	59.570	0.059	0.059	0.000	0.000	0.000	0.000
145	A	146	HIS	0	0.068	0.029	53.608	0.041	0.041	0.000	0.000	0.000	0.000
146	A	147	PRO	0	0.003	0.000	51.939	-0.020	-0.020	0.000	0.000	0.000	0.000
147	A	148	SER	0	-0.015	-0.019	53.553	0.014	0.014	0.000	0.000	0.000	0.000
148	A	149	PHE	0	0.044	0.016	54.516	0.001	0.001	0.000	0.000	0.000	0.000
149	A	150	ALA	0	0.034	0.026	52.822	-0.040	-0.040	0.000	0.000	0.000	0.000
150	A	151	GLY	0	-0.037	-0.013	53.571	0.034	0.034	0.000	0.000	0.000	0.000
151	A	152	MET	0	-0.085	-0.035	54.302	-0.067	-0.067	0.000	0.000	0.000	0.000
152	A	153	VAL	0	0.003	0.009	56.121	-0.103	-0.103	0.000	0.000	0.000	0.000
153	A	154	ASP	-1	-0.682	-0.797	56.494	5.319	5.319	0.000	0.000	0.000	0.000
154	A	155	PRO	0	-0.009	-0.001	53.857	-0.069	-0.069	0.000	0.000	0.000	0.000
155	A	156	SER	0	-0.055	-0.056	56.316	-0.020	-0.020	0.000	0.000	0.000	0.000
156	A	157	LEU	0	-0.041	-0.014	58.817	-0.116	-0.116	0.000	0.000	0.000	0.000
157	A	158	PRO	0	0.020	0.007	60.497	0.059	0.059	0.000	0.000	0.000	0.000
158	A	159	GLY	0	0.058	0.029	59.699	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.831	-0.908	60.418	5.020	5.020	0.000	0.000	0.000	0.000
160	A	161	TYR	0	-0.001	-0.006	63.018	-0.045	-0.045	0.000	0.000	0.000	0.000
161	A	162	LEU	0	-0.001	0.013	55.903	0.006	0.006	0.000	0.000	0.000	0.000
162	A	163	ARG	1	0.875	0.921	57.785	-5.177	-5.177	0.000	0.000	0.000	0.000
163	A	164	ALA	0	0.048	0.025	59.772	0.023	0.023	0.000	0.000	0.000	0.000
164	A	165	ILE	0	-0.001	-0.007	59.496	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	166	LEU	0	0.012	0.002	54.676	0.035	0.035	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.836	-0.887	57.894	5.241	5.241	0.000	0.000	0.000	0.000
167	A	168	ALA	0	0.010	0.002	59.796	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	169	HIS	0	-0.011	0.004	55.793	0.076	0.076	0.000	0.000	0.000	0.000
169	A	170	SER	0	-0.007	-0.031	56.093	0.076	0.076	0.000	0.000	0.000	0.000
170	A	171	LEU	0	-0.023	0.006	57.411	0.044	0.044	0.000	0.000	0.000	0.000
171	A	172	TYR	0	-0.001	-0.009	57.970	0.029	0.029	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.029	-0.007	53.134	0.047	0.047	0.000	0.000	0.000	0.000
173	A	174	LEU	0	-0.008	0.027	54.932	0.096	0.096	0.000	0.000	0.000	0.000
174	A	175	GLN	0	0.038	0.015	56.459	0.049	0.049	0.000	0.000	0.000	0.000
175	A	176	PHE	0	0.007	-0.008	53.166	0.075	0.075	0.000	0.000	0.000	0.000
176	A	177	SER	0	0.004	-0.026	51.370	0.089	0.089	0.000	0.000	0.000	0.000
177	A	178	ARG	1	0.877	0.933	52.354	-5.356	-5.356	0.000	0.000	0.000	0.000
178	A	179	VAL	0	-0.014	0.013	54.446	0.023	0.023	0.000	0.000	0.000	0.000
179	A	180	ILE	0	-0.036	-0.016	51.142	0.050	0.050	0.000	0.000	0.000	0.000
180	A	181	ASN	0	0.005	0.017	46.456	0.113	0.113	0.000	0.000	0.000	0.000
181	A	182	PRO	0	0.045	0.005	50.396	-0.024	-0.024	0.000	0.000	0.000	0.000
182	A	183	ASN	0	0.006	0.000	46.465	-0.028	-0.028	0.000	0.000	0.000	0.000
183	A	184	LEU	0	-0.012	0.002	47.601	0.025	0.025	0.000	0.000	0.000	0.000
184	A	185	ARG	1	0.815	0.883	51.131	-5.687	-5.687	0.000	0.000	0.000	0.000
185	A	186	GLY	0	0.000	0.016	53.281	-0.109	-0.109	0.000	0.000	0.000	0.000
186	A	187	ARG	1	0.796	0.909	45.448	-6.453	-6.453	0.000	0.000	0.000	0.000
187	A	188	THR	0	0.008	-0.025	51.992	-0.107	-0.107	0.000	0.000	0.000	0.000
188	A	189	LYS	1	0.829	0.906	53.431	-5.172	-5.172	0.000	0.000	0.000	0.000
189	A	190	GLU	-1	-0.833	-0.933	51.868	5.622	5.622	0.000	0.000	0.000	0.000
190	A	191	GLU	-1	-0.769	-0.858	48.319	6.282	6.282	0.000	0.000	0.000	0.000
191	A	192	VAL	0	-0.026	-0.010	48.808	0.116	0.116	0.000	0.000	0.000	0.000
192	A	193	ALA	0	0.059	0.038	50.293	0.081	0.081	0.000	0.000	0.000	0.000
193	A	194	ALA	0	-0.015	0.012	45.982	0.071	0.071	0.000	0.000	0.000	0.000
194	A	195	THR	0	-0.118	-0.064	45.846	0.138	0.138	0.000	0.000	0.000	0.000
195	A	196	PHE	0	0.025	0.008	46.709	0.081	0.081	0.000	0.000	0.000	0.000
196	A	197	THR	0	-0.008	-0.035	48.726	0.024	0.024	0.000	0.000	0.000	0.000
197	A	198	GLN	0	0.031	0.024	41.264	0.041	0.041	0.000	0.000	0.000	0.000
198	A	199	PRO	0	-0.019	-0.011	45.260	0.003	0.003	0.000	0.000	0.000	0.000
199	A	200	MET	0	0.006	0.016	46.894	-0.082	-0.082	0.000	0.000	0.000	0.000
200	A	201	ASN	0	0.050	0.007	48.019	-0.153	-0.153	0.000	0.000	0.000	0.000
201	A	202	ALA	0	0.006	0.010	45.268	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	203	ALA	0	-0.027	-0.014	47.102	0.000	0.000	0.000	0.000	0.000	0.000
203	A	204	VAL	0	0.003	0.002	50.178	-0.081	-0.081	0.000	0.000	0.000	0.000
204	A	205	ASN	0	-0.043	-0.035	48.609	-0.130	-0.130	0.000	0.000	0.000	0.000
205	A	206	SER	0	0.007	0.027	48.149	0.057	0.057	0.000	0.000	0.000	0.000
206	A	207	ASN	0	0.053	0.033	46.183	-0.160	-0.160	0.000	0.000	0.000	0.000
207	A	208	PHE	0	-0.010	-0.020	50.023	-0.012	-0.012	0.000	0.000	0.000	0.000
208	A	209	ILE	0	0.005	0.009	52.149	-0.049	-0.049	0.000	0.000	0.000	0.000
209	A	210	SER	0	0.017	-0.003	55.583	0.044	0.044	0.000	0.000	0.000	0.000
210	A	211	HIS	0	0.092	0.030	53.691	-0.082	-0.082	0.000	0.000	0.000	0.000
211	A	212	GLU	-1	-0.825	-0.886	58.523	5.198	5.198	0.000	0.000	0.000	0.000
212	A	213	LYS	1	0.855	0.904	59.899	-4.999	-4.999	0.000	0.000	0.000	0.000
213	A	214	ARG	1	0.751	0.878	52.517	-5.811	-5.811	0.000	0.000	0.000	0.000
214	A	215	ARG	1	0.843	0.903	60.325	-5.029	-5.029	0.000	0.000	0.000	0.000
215	A	216	GLU	-1	-0.839	-0.903	63.396	4.776	4.776	0.000	0.000	0.000	0.000
216	A	217	PHE	0	0.011	-0.001	60.627	-0.067	-0.067	0.000	0.000	0.000	0.000
217	A	218	LEU	0	-0.018	-0.007	61.156	-0.060	-0.060	0.000	0.000	0.000	0.000
218	A	219	LYS	1	0.847	0.933	64.846	-4.643	-4.643	0.000	0.000	0.000	0.000
219	A	220	ALA	0	-0.013	-0.001	67.315	-0.069	-0.069	0.000	0.000	0.000	0.000
220	A	221	PHE	0	-0.071	-0.045	62.240	-0.025	-0.025	0.000	0.000	0.000	0.000
221	A	222	GLY	0	0.027	0.032	67.994	-0.021	-0.021	0.000	0.000	0.000	0.000
222	A	223	LEU	0	-0.050	-0.025	63.755	-0.015	-0.015	0.000	0.000	0.000	0.000
223	A	224	VAL	0	-0.020	-0.015	65.161	0.023	0.023	0.000	0.000	0.000	0.000
224	A	225	ASP	-1	-0.736	-0.851	68.339	4.390	4.390	0.000	0.000	0.000	0.000
225	A	226	SER	0	0.012	-0.019	69.998	0.049	0.049	0.000	0.000	0.000	0.000
226	A	227	ASN	0	-0.071	-0.036	70.103	0.024	0.024	0.000	0.000	0.000	0.000
227	A	228	GLY	0	0.028	-0.008	66.438	0.077	0.077	0.000	0.000	0.000	0.000
228	A	229	LYS	1	0.947	0.986	66.357	-4.232	-4.232	0.000	0.000	0.000	0.000
229	A	230	PRO	0	0.001	-0.001	65.362	-0.034	-0.034	0.000	0.000	0.000	0.000
230	A	231	SER	0	-0.004	0.002	67.962	-0.060	-0.060	0.000	0.000	0.000	0.000
231	A	232	ALA	0	0.020	-0.006	69.935	0.043	0.043	0.000	0.000	0.000	0.000
232	A	233	ALA	0	0.057	0.036	70.152	0.017	0.017	0.000	0.000	0.000	0.000
233	A	234	VAL	0	0.017	0.011	64.603	0.062	0.062	0.000	0.000	0.000	0.000
234	A	235	MET	0	-0.023	-0.016	66.316	0.080	0.080	0.000	0.000	0.000	0.000
235	A	236	ALA	0	-0.003	0.008	67.995	0.025	0.025	0.000	0.000	0.000	0.000
236	A	237	ALA	0	0.057	0.025	64.622	0.038	0.038	0.000	0.000	0.000	0.000
237	A	238	ALA	0	-0.012	-0.012	63.260	0.075	0.075	0.000	0.000	0.000	0.000
238	A	239	GLN	0	0.004	0.006	63.738	0.124	0.124	0.000	0.000	0.000	0.000
239	A	240	ALA	0	0.035	0.024	65.640	0.023	0.023	0.000	0.000	0.000	0.000
240	A	241	TYR	0	-0.005	-0.005	55.326	0.058	0.058	0.000	0.000	0.000	0.000
241	A	242	LYS	1	0.848	0.905	61.002	-4.909	-4.909	0.000	0.000	0.000	0.000
242	A	243	THR	0	-0.026	-0.019	62.236	0.018	0.018	0.000	0.000	0.000	0.000
243	A	244	ALA	0	-0.016	0.012	61.278	0.000	0.000	0.000	0.000	0.000	0.000
244	A	245	ALA	0	0.048	0.041	58.178	0.095	0.095	0.000	0.000	0.000	0.000

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