FMO DATABASE

FMODB ID: ZY35N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2885172.598928
FMO2-HF: Nuclear repulsion	2788767.56845
FMO2-HF: Total energy	-96405.030478
FMO2-MP2: Total energy	-96682.564929

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.
-31.549	-27.787	0.338	-1.579	-2.521	0.003

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 : -0.903 / q_NPA : -0.954

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	0.030	-0.006	3.275	-7.100	-4.223	0.121	-1.197	-1.801	0.000
4	A	5	GLN	0	-0.008	-0.003	5.229	-2.361	-2.231	-0.001	-0.004	-0.125	0.000
5	A	6	GLU	-1	-0.861	-0.922	6.899	31.618	31.618	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.001	-0.002	2.916	-3.695	-2.940	0.218	-0.378	-0.595	0.003
7	A	8	ALA	0	-0.015	-0.003	7.165	-2.506	-2.506	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.025	-0.017	10.129	-1.904	-1.904	0.000	0.000	0.000	0.000
9	A	10	GLN	0	-0.020	-0.023	8.990	-1.482	-1.482	0.000	0.000	0.000	0.000
10	A	11	PHE	0	-0.039	-0.007	11.170	-1.398	-1.398	0.000	0.000	0.000	0.000
11	A	12	ALA	0	-0.032	-0.018	12.829	-1.211	-1.211	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.040	-0.011	15.017	-1.048	-1.048	0.000	0.000	0.000	0.000
13	A	14	GLN	0	-0.042	-0.011	14.495	0.102	0.102	0.000	0.000	0.000	0.000
14	A	15	ALA	0	0.009	0.011	18.261	-0.237	-0.237	0.000	0.000	0.000	0.000
15	A	16	VAL	0	-0.004	-0.010	21.747	0.098	0.098	0.000	0.000	0.000	0.000
16	A	17	ASP	-1	-0.801	-0.890	23.212	10.616	10.616	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.847	0.887	25.537	-9.037	-9.037	0.000	0.000	0.000	0.000
18	A	19	ASN	0	-0.010	-0.014	28.617	-0.262	-0.262	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.863	-0.913	22.691	12.841	12.841	0.000	0.000	0.000	0.000
20	A	21	ILE	0	0.012	0.001	23.600	-0.050	-0.050	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.821	-0.896	26.129	8.852	8.852	0.000	0.000	0.000	0.000
22	A	23	GLN	0	-0.053	-0.028	28.617	-0.458	-0.458	0.000	0.000	0.000	0.000
23	A	24	TRP	0	-0.016	-0.011	23.276	-0.280	-0.280	0.000	0.000	0.000	0.000
24	A	25	VAL	0	-0.058	-0.027	27.338	-0.160	-0.160	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.838	0.904	29.386	-9.300	-9.300	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.940	-0.959	27.823	10.410	10.410	0.000	0.000	0.000	0.000
27	A	28	PHE	0	-0.026	-0.019	24.072	-0.088	-0.088	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.029	0.015	29.636	-0.102	-0.102	0.000	0.000	0.000	0.000
29	A	30	TYR	0	0.001	-0.014	32.782	-0.210	-0.210	0.000	0.000	0.000	0.000
30	A	31	GLN	0	0.058	0.042	34.954	-0.410	-0.410	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.022	0.012	37.738	-0.066	-0.066	0.000	0.000	0.000	0.000
32	A	33	PHE	0	-0.060	-0.043	41.140	0.009	0.009	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.749	-0.876	44.097	6.615	6.615	0.000	0.000	0.000	0.000
34	A	35	ALA	0	-0.009	-0.005	45.720	0.005	0.005	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.859	0.909	47.442	-6.479	-6.479	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.883	0.927	40.742	-7.380	-7.380	0.000	0.000	0.000	0.000
37	A	38	VAL	0	-0.030	-0.015	46.208	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	39	ILE	0	0.009	-0.010	48.358	-0.065	-0.065	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.870	-0.907	45.451	6.780	6.780	0.000	0.000	0.000	0.000
40	A	41	LEU	0	0.012	0.006	43.988	-0.047	-0.047	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.041	-0.021	48.286	-0.076	-0.076	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.954	0.966	51.875	-5.878	-5.878	0.000	0.000	0.000	0.000
43	A	44	GLN	0	-0.019	0.004	45.468	-0.026	-0.026	0.000	0.000	0.000	0.000
44	A	45	TYR	0	-0.021	-0.016	44.657	0.004	0.004	0.000	0.000	0.000	0.000
45	A	46	GLY	0	0.001	-0.003	51.348	-0.066	-0.066	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.043	0.031	54.650	-0.114	-0.114	0.000	0.000	0.000	0.000
47	A	48	ALA	0	-0.006	-0.026	56.509	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.852	-0.904	58.621	5.174	5.174	0.000	0.000	0.000	0.000
49	A	50	TRP	0	-0.017	-0.011	55.473	0.015	0.015	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.808	-0.891	57.345	5.055	5.055	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.928	0.956	60.008	-4.862	-4.862	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.737	-0.850	57.086	5.371	5.371	0.000	0.000	0.000	0.000
53	A	54	ALA	0	0.035	0.017	56.580	0.037	0.037	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.829	0.909	57.599	-4.991	-4.991	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.879	0.939	59.412	-5.218	-5.218	0.000	0.000	0.000	0.000
56	A	57	MET	0	-0.007	0.000	53.882	0.044	0.044	0.000	0.000	0.000	0.000
57	A	58	ILE	0	0.023	0.025	56.501	0.046	0.046	0.000	0.000	0.000	0.000
58	A	59	VAL	0	0.035	0.017	58.200	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.028	-0.002	56.549	0.001	0.001	0.000	0.000	0.000	0.000
60	A	61	ALA	0	-0.003	-0.007	54.538	0.027	0.027	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.052	-0.023	55.727	0.038	0.038	0.000	0.000	0.000	0.000
62	A	63	THR	0	-0.001	-0.003	58.651	-0.033	-0.033	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.819	0.903	57.332	-5.307	-5.307	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.020	0.031	54.155	0.072	0.072	0.000	0.000	0.000	0.000
65	A	66	ASN	0	0.023	-0.009	47.160	-0.046	-0.046	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.891	0.920	45.887	-6.522	-6.522	0.000	0.000	0.000	0.000
67	A	68	PRO	0	0.057	0.032	48.982	-0.105	-0.105	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.909	0.902	48.581	-6.283	-6.283	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.998	0.994	50.607	-6.059	-6.059	0.000	0.000	0.000	0.000
70	A	71	MET	0	-0.044	-0.011	52.373	-0.131	-0.131	0.000	0.000	0.000	0.000
71	A	72	MET	0	0.004	0.014	54.521	-0.087	-0.087	0.000	0.000	0.000	0.000
72	A	73	MET	0	-0.014	0.008	51.071	-0.107	-0.107	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.897	0.961	56.905	-5.407	-5.407	0.000	0.000	0.000	0.000
74	A	75	MET	0	0.000	0.009	58.424	-0.019	-0.019	0.000	0.000	0.000	0.000
75	A	76	SER	0	0.036	0.008	61.704	0.047	0.047	0.000	0.000	0.000	0.000
76	A	77	LYS	1	1.021	1.006	62.987	-4.716	-4.716	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.769	-0.875	63.090	4.826	4.826	0.000	0.000	0.000	0.000
78	A	79	GLY	0	0.041	0.023	62.434	0.055	0.055	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.862	0.911	58.666	-5.191	-5.191	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.026	0.022	58.291	0.109	0.109	0.000	0.000	0.000	0.000
81	A	82	THR	0	-0.028	-0.013	59.184	0.045	0.045	0.000	0.000	0.000	0.000
82	A	83	VAL	0	-0.003	-0.019	54.633	0.078	0.078	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.759	-0.832	53.166	6.082	6.082	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.015	0.008	54.039	0.113	0.113	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.025	-0.014	54.641	0.073	0.073	0.000	0.000	0.000	0.000
86	A	87	ILE	0	-0.027	-0.024	49.120	0.109	0.109	0.000	0.000	0.000	0.000
87	A	88	ASN	0	-0.033	-0.020	49.773	0.254	0.254	0.000	0.000	0.000	0.000
88	A	89	LYS	1	0.797	0.901	50.122	-5.421	-5.421	0.000	0.000	0.000	0.000
89	A	90	TYR	0	-0.051	-0.060	50.100	0.072	0.072	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.946	0.981	44.938	-6.522	-6.522	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.025	0.010	45.899	0.128	0.128	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.801	0.884	41.803	-7.184	-7.184	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.864	-0.933	44.468	6.575	6.575	0.000	0.000	0.000	0.000
94	A	95	GLY	0	-0.028	-0.014	43.686	0.153	0.153	0.000	0.000	0.000	0.000
95	A	96	ASN	0	-0.001	-0.015	40.332	-0.203	-0.203	0.000	0.000	0.000	0.000
96	A	97	PRO	0	0.040	0.046	39.018	0.185	0.185	0.000	0.000	0.000	0.000
97	A	98	SER	0	0.125	0.069	36.769	-0.035	-0.035	0.000	0.000	0.000	0.000
98	A	99	ARG	1	0.859	0.922	38.245	-7.806	-7.806	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.833	-0.891	37.590	7.875	7.875	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.854	-0.903	40.481	7.311	7.311	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.005	0.014	43.028	-0.072	-0.072	0.000	0.000	0.000	0.000
102	A	103	THR	0	-0.004	-0.015	45.196	0.016	0.016	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.046	0.017	47.985	-0.066	-0.066	0.000	0.000	0.000	0.000
104	A	105	SER	0	0.013	-0.012	48.869	-0.124	-0.124	0.000	0.000	0.000	0.000
105	A	106	ARG	1	0.776	0.867	41.202	-7.247	-7.247	0.000	0.000	0.000	0.000
106	A	107	VAL	0	0.019	0.014	49.160	-0.047	-0.047	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.001	-0.003	52.252	-0.074	-0.074	0.000	0.000	0.000	0.000
108	A	109	ALA	0	-0.012	-0.002	50.369	-0.088	-0.088	0.000	0.000	0.000	0.000
109	A	110	ALA	0	0.005	0.005	50.620	-0.026	-0.026	0.000	0.000	0.000	0.000
110	A	111	LEU	0	-0.037	-0.010	52.381	-0.071	-0.071	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.071	0.039	55.319	-0.105	-0.105	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.100	0.044	57.099	-0.082	-0.082	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.931	0.970	60.102	-4.968	-4.968	0.000	0.000	0.000	0.000
114	A	115	THR	0	-0.021	-0.038	56.846	-0.095	-0.095	0.000	0.000	0.000	0.000
115	A	116	CYS	0	0.005	0.002	59.370	-0.037	-0.037	0.000	0.000	0.000	0.000
116	A	117	GLN	0	-0.045	-0.023	61.885	-0.130	-0.130	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.036	-0.016	62.590	-0.076	-0.076	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.013	0.006	60.424	-0.038	-0.038	0.000	0.000	0.000	0.000
119	A	120	VAL	0	-0.003	0.004	64.420	-0.034	-0.034	0.000	0.000	0.000	0.000
120	A	121	VAL	0	-0.033	-0.012	67.912	-0.050	-0.050	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.012	-0.019	62.776	-0.017	-0.017	0.000	0.000	0.000	0.000
122	A	123	SER	0	0.040	0.013	65.694	0.044	0.044	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.773	-0.864	66.066	4.606	4.606	0.000	0.000	0.000	0.000
124	A	125	TRP	0	-0.048	-0.024	64.874	0.007	0.007	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.032	0.002	60.838	0.095	0.095	0.000	0.000	0.000	0.000
126	A	127	PRO	0	-0.054	-0.033	57.307	-0.028	-0.028	0.000	0.000	0.000	0.000
127	A	128	VAL	0	0.013	0.015	59.812	-0.020	-0.020	0.000	0.000	0.000	0.000
128	A	129	THR	0	0.040	0.029	62.275	0.023	0.023	0.000	0.000	0.000	0.000
129	A	130	GLY	0	0.063	0.004	65.740	0.024	0.024	0.000	0.000	0.000	0.000
130	A	131	THR	0	-0.012	-0.028	67.912	-0.038	-0.038	0.000	0.000	0.000	0.000
131	A	132	THR	0	-0.057	-0.031	64.953	-0.023	-0.023	0.000	0.000	0.000	0.000
132	A	133	MET	0	-0.060	-0.019	63.112	0.035	0.035	0.000	0.000	0.000	0.000
133	A	134	ASP	-1	-0.808	-0.880	66.871	4.410	4.410	0.000	0.000	0.000	0.000
134	A	135	GLY	0	-0.020	0.000	70.097	-0.052	-0.052	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.064	-0.025	64.272	0.004	0.004	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.001	-0.017	67.931	0.003	0.003	0.000	0.000	0.000	0.000
137	A	138	PRO	0	0.005	0.010	69.699	0.018	0.018	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.014	-0.002	71.999	0.015	0.015	0.000	0.000	0.000	0.000
139	A	140	TYR	0	-0.005	-0.018	62.394	0.045	0.045	0.000	0.000	0.000	0.000
140	A	141	PRO	0	0.019	-0.013	65.716	-0.018	-0.018	0.000	0.000	0.000	0.000
141	A	142	ARG	1	0.861	0.893	65.332	-4.425	-4.425	0.000	0.000	0.000	0.000
142	A	143	HIS	0	0.015	0.008	64.221	0.075	0.075	0.000	0.000	0.000	0.000
143	A	144	MET	0	-0.016	-0.002	61.170	0.067	0.067	0.000	0.000	0.000	0.000
144	A	145	MET	0	-0.067	0.005	60.190	0.052	0.052	0.000	0.000	0.000	0.000
145	A	146	HIS	0	0.077	0.030	54.288	0.037	0.037	0.000	0.000	0.000	0.000
146	A	147	PRO	0	0.010	0.004	52.511	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	148	SER	0	-0.021	-0.025	53.786	0.018	0.018	0.000	0.000	0.000	0.000
148	A	149	PHE	0	0.045	0.017	54.777	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	150	ALA	0	0.036	0.024	53.370	-0.040	-0.040	0.000	0.000	0.000	0.000
150	A	151	GLY	0	-0.029	-0.010	53.809	0.032	0.032	0.000	0.000	0.000	0.000
151	A	152	MET	0	-0.087	-0.039	54.583	-0.054	-0.054	0.000	0.000	0.000	0.000
152	A	153	VAL	0	0.002	0.011	56.489	-0.107	-0.107	0.000	0.000	0.000	0.000
153	A	154	ASP	-1	-0.701	-0.796	56.742	5.288	5.288	0.000	0.000	0.000	0.000
154	A	155	PRO	0	0.006	-0.001	54.064	-0.064	-0.064	0.000	0.000	0.000	0.000
155	A	156	SER	0	-0.066	-0.060	56.528	-0.027	-0.027	0.000	0.000	0.000	0.000
156	A	157	LEU	0	-0.048	-0.016	58.840	-0.104	-0.104	0.000	0.000	0.000	0.000
157	A	158	PRO	0	0.023	0.011	60.764	0.058	0.058	0.000	0.000	0.000	0.000
158	A	159	GLY	0	0.064	0.025	59.948	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.854	-0.919	60.876	4.954	4.954	0.000	0.000	0.000	0.000
160	A	161	TYR	0	-0.007	-0.012	63.543	-0.031	-0.031	0.000	0.000	0.000	0.000
161	A	162	LEU	0	-0.008	0.006	56.309	0.002	0.002	0.000	0.000	0.000	0.000
162	A	163	ARG	1	0.917	0.939	57.833	-5.161	-5.161	0.000	0.000	0.000	0.000
163	A	164	ALA	0	0.022	0.018	60.070	0.014	0.014	0.000	0.000	0.000	0.000
164	A	165	ILE	0	0.003	-0.004	59.962	-0.016	-0.016	0.000	0.000	0.000	0.000
165	A	166	LEU	0	0.016	-0.001	55.141	0.024	0.024	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.841	-0.892	58.305	5.219	5.219	0.000	0.000	0.000	0.000
167	A	168	ALA	0	0.008	-0.002	60.139	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	169	HIS	0	-0.028	-0.001	56.190	0.076	0.076	0.000	0.000	0.000	0.000
169	A	170	SER	0	0.014	-0.023	56.474	0.082	0.082	0.000	0.000	0.000	0.000
170	A	171	LEU	0	-0.008	0.016	57.785	0.048	0.048	0.000	0.000	0.000	0.000
171	A	172	TYR	0	-0.004	-0.010	58.388	0.040	0.040	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.022	-0.007	53.484	0.045	0.045	0.000	0.000	0.000	0.000
173	A	174	LEU	0	-0.018	0.021	55.295	0.097	0.097	0.000	0.000	0.000	0.000
174	A	175	GLN	0	0.007	-0.005	56.674	0.054	0.054	0.000	0.000	0.000	0.000
175	A	176	PHE	0	-0.004	-0.015	53.292	0.058	0.058	0.000	0.000	0.000	0.000
176	A	177	SER	0	0.007	-0.024	51.950	0.092	0.092	0.000	0.000	0.000	0.000
177	A	178	ARG	1	0.904	0.956	52.979	-5.319	-5.319	0.000	0.000	0.000	0.000
178	A	179	VAL	0	-0.001	0.023	55.130	0.028	0.028	0.000	0.000	0.000	0.000
179	A	180	ILE	0	-0.020	-0.013	51.628	0.038	0.038	0.000	0.000	0.000	0.000
180	A	181	ASN	0	-0.016	-0.006	47.243	0.106	0.106	0.000	0.000	0.000	0.000
181	A	182	PRO	0	0.016	-0.012	50.691	-0.041	-0.041	0.000	0.000	0.000	0.000
182	A	183	ASN	0	0.018	0.018	46.324	-0.055	-0.055	0.000	0.000	0.000	0.000
183	A	184	LEU	0	0.015	0.007	48.171	0.003	0.003	0.000	0.000	0.000	0.000
184	A	185	ARG	1	0.808	0.889	51.599	-5.629	-5.629	0.000	0.000	0.000	0.000
185	A	186	GLY	0	0.014	0.018	53.739	-0.102	-0.102	0.000	0.000	0.000	0.000
186	A	187	ARG	1	0.843	0.950	45.486	-6.465	-6.465	0.000	0.000	0.000	0.000
187	A	188	THR	0	0.001	-0.030	52.745	-0.110	-0.110	0.000	0.000	0.000	0.000
188	A	189	LYS	1	0.831	0.910	53.761	-5.115	-5.115	0.000	0.000	0.000	0.000
189	A	190	GLU	-1	-0.844	-0.942	52.310	5.575	5.575	0.000	0.000	0.000	0.000
190	A	191	GLU	-1	-0.813	-0.887	49.010	6.207	6.207	0.000	0.000	0.000	0.000
191	A	192	VAL	0	-0.048	-0.022	49.219	0.121	0.121	0.000	0.000	0.000	0.000
192	A	193	ALA	0	0.057	0.033	50.825	0.073	0.073	0.000	0.000	0.000	0.000
193	A	194	ALA	0	-0.013	0.010	46.599	0.061	0.061	0.000	0.000	0.000	0.000
194	A	195	THR	0	-0.111	-0.061	46.169	0.154	0.154	0.000	0.000	0.000	0.000
195	A	196	PHE	0	0.011	0.002	47.324	0.061	0.061	0.000	0.000	0.000	0.000
196	A	197	THR	0	0.016	-0.012	48.903	0.020	0.020	0.000	0.000	0.000	0.000
197	A	198	GLN	0	0.023	0.021	41.199	0.008	0.008	0.000	0.000	0.000	0.000
198	A	199	PRO	0	-0.027	-0.016	45.659	0.009	0.009	0.000	0.000	0.000	0.000
199	A	200	MET	0	0.012	0.025	47.187	-0.078	-0.078	0.000	0.000	0.000	0.000
200	A	201	ASN	0	0.048	0.000	48.388	-0.156	-0.156	0.000	0.000	0.000	0.000
201	A	202	ALA	0	0.005	0.015	45.623	-0.015	-0.015	0.000	0.000	0.000	0.000
202	A	203	ALA	0	-0.028	-0.014	47.466	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	204	VAL	0	-0.005	-0.005	50.483	-0.062	-0.062	0.000	0.000	0.000	0.000
204	A	205	ASN	0	-0.045	-0.040	48.848	-0.127	-0.127	0.000	0.000	0.000	0.000
205	A	206	SER	0	-0.011	0.019	48.381	0.059	0.059	0.000	0.000	0.000	0.000
206	A	207	ASN	0	0.073	0.033	46.758	-0.131	-0.131	0.000	0.000	0.000	0.000
207	A	208	PHE	0	-0.033	-0.014	50.548	-0.069	-0.069	0.000	0.000	0.000	0.000
208	A	209	ILE	0	0.001	0.008	52.251	-0.067	-0.067	0.000	0.000	0.000	0.000
209	A	210	SER	0	0.021	-0.014	55.698	0.030	0.030	0.000	0.000	0.000	0.000
210	A	211	HIS	0	0.102	0.040	54.116	-0.064	-0.064	0.000	0.000	0.000	0.000
211	A	212	GLU	-1	-0.822	-0.895	58.795	5.165	5.165	0.000	0.000	0.000	0.000
212	A	213	LYS	1	0.833	0.890	60.229	-4.955	-4.955	0.000	0.000	0.000	0.000
213	A	214	ARG	1	0.788	0.893	52.727	-5.778	-5.778	0.000	0.000	0.000	0.000
214	A	215	ARG	1	0.856	0.905	60.695	-5.005	-5.005	0.000	0.000	0.000	0.000
215	A	216	GLU	-1	-0.831	-0.898	63.665	4.732	4.732	0.000	0.000	0.000	0.000
216	A	217	PHE	0	-0.003	0.000	61.051	-0.065	-0.065	0.000	0.000	0.000	0.000
217	A	218	LEU	0	0.000	0.003	61.443	-0.064	-0.064	0.000	0.000	0.000	0.000
218	A	219	LYS	1	0.831	0.932	65.234	-4.626	-4.626	0.000	0.000	0.000	0.000
219	A	220	ALA	0	-0.016	0.002	67.974	-0.069	-0.069	0.000	0.000	0.000	0.000
220	A	221	PHE	0	-0.075	-0.049	62.839	-0.028	-0.028	0.000	0.000	0.000	0.000
221	A	222	GLY	0	0.029	0.033	68.600	-0.024	-0.024	0.000	0.000	0.000	0.000
222	A	223	LEU	0	-0.062	-0.031	64.047	-0.015	-0.015	0.000	0.000	0.000	0.000
223	A	224	VAL	0	-0.030	-0.016	65.438	0.009	0.009	0.000	0.000	0.000	0.000
224	A	225	ASP	-1	-0.739	-0.855	68.603	4.341	4.341	0.000	0.000	0.000	0.000
225	A	226	SER	0	0.033	-0.007	70.133	0.060	0.060	0.000	0.000	0.000	0.000
226	A	227	ASN	0	-0.072	-0.047	70.650	0.031	0.031	0.000	0.000	0.000	0.000
227	A	228	GLY	0	0.004	-0.002	66.970	0.057	0.057	0.000	0.000	0.000	0.000
228	A	229	LYS	1	0.959	0.983	66.828	-4.203	-4.203	0.000	0.000	0.000	0.000
229	A	230	PRO	0	-0.008	-0.008	65.747	-0.034	-0.034	0.000	0.000	0.000	0.000
230	A	231	SER	0	0.027	0.020	68.394	-0.058	-0.058	0.000	0.000	0.000	0.000
231	A	232	ALA	0	0.032	-0.002	70.369	0.039	0.039	0.000	0.000	0.000	0.000
232	A	233	ALA	0	0.043	0.029	70.522	0.018	0.018	0.000	0.000	0.000	0.000
233	A	234	VAL	0	0.013	0.007	65.029	0.058	0.058	0.000	0.000	0.000	0.000
234	A	235	MET	0	-0.009	-0.006	66.648	0.082	0.082	0.000	0.000	0.000	0.000
235	A	236	ALA	0	-0.001	0.011	68.245	0.029	0.029	0.000	0.000	0.000	0.000
236	A	237	ALA	0	0.058	0.033	65.125	0.033	0.033	0.000	0.000	0.000	0.000
237	A	238	ALA	0	-0.010	-0.017	63.579	0.072	0.072	0.000	0.000	0.000	0.000
238	A	239	GLN	0	-0.018	-0.017	64.123	0.114	0.114	0.000	0.000	0.000	0.000
239	A	240	ALA	0	0.033	0.011	66.191	0.021	0.021	0.000	0.000	0.000	0.000
240	A	241	TYR	0	-0.012	-0.001	55.786	0.059	0.059	0.000	0.000	0.000	0.000
241	A	242	LYS	1	0.875	0.929	61.509	-4.857	-4.857	0.000	0.000	0.000	0.000
242	A	243	THR	0	-0.028	-0.010	62.809	0.017	0.017	0.000	0.000	0.000	0.000
243	A	244	ALA	0	-0.019	0.008	61.605	0.012	0.012	0.000	0.000	0.000	0.000
244	A	245	ALA	0	0.068	0.054	58.899	0.092	0.092	0.000	0.000	0.000	0.000

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