FMO DATABASE

FMODB ID: NN66Q

Calculation Name: 4WPE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4WPE

Chain ID: A

ChEMBL ID:

UniProt ID: Q05080

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:

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	275
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2951605.337349
FMO2-HF: Nuclear repulsion	2838216.237566
FMO2-HF: Total energy	-113389.099784
FMO2-MP2: Total energy	-113716.642557

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:HIS)

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

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.
-16.726	-15.689	9.043	-4.312	-5.768	0.026

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

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 : -0.017

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	TYR	0	0.001	-0.001	2.009	-16.572	-15.535	9.043	-4.312	-5.768	0.026
4	A	4	SER	0	-0.019	-0.035	6.187	-0.021	-0.021	0.000	0.000	0.000	0.000
5	A	5	TYR	0	0.024	-0.026	8.935	-0.031	-0.031	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.762	-0.834	10.328	0.430	0.430	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.006	0.018	5.579	0.050	0.050	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.057	-0.024	4.856	0.119	0.119	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.001	0.007	7.511	0.036	0.036	0.000	0.000	0.000	0.000
10	A	10	TRP	0	-0.044	-0.020	9.122	-0.045	-0.045	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.777	-0.873	12.009	0.399	0.399	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.041	-0.032	14.647	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.051	-0.035	17.627	-0.033	-0.033	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.826	-0.889	17.721	0.249	0.249	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.016	-0.030	16.619	-0.035	-0.035	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.030	0.007	14.470	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.002	0.006	15.436	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	18	ASN	0	0.004	-0.010	18.083	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.014	0.023	15.993	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.013	0.020	13.719	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.015	-0.008	17.864	-0.018	-0.018	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.014	0.010	21.293	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	23	HIS	0	-0.009	-0.003	18.561	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.060	0.023	18.557	-0.017	-0.017	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.021	-0.001	22.254	-0.020	-0.020	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.044	-0.030	23.492	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.042	0.020	24.377	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.013	-0.002	25.295	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.959	0.984	28.060	-0.118	-0.118	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.030	0.008	27.412	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	31	CYS	0	-0.031	-0.013	28.575	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.875	-0.949	30.947	0.059	0.059	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.049	-0.020	31.888	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	34	MET	0	0.004	0.002	29.248	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.019	-0.003	33.715	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.010	0.009	36.330	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.012	0.011	35.417	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.024	-0.008	32.644	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.813	0.914	38.567	-0.028	-0.028	0.000	0.000	0.000	0.000
40	A	40	GLN	0	0.045	0.030	41.654	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.848	0.915	38.905	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.044	-0.041	42.264	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.814	-0.905	43.943	0.018	0.018	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.010	0.016	44.301	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.810	-0.880	44.208	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.879	0.936	47.205	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.853	-0.919	49.961	0.007	0.007	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.006	0.015	49.468	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.015	0.005	50.739	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.922	0.958	52.484	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.969	0.987	54.936	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.007	0.014	53.094	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.034	0.014	56.237	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.023	-0.014	58.227	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.026	-0.009	57.677	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.018	-0.014	58.487	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.031	0.015	61.344	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.732	0.833	64.027	0.005	0.005	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.045	0.028	62.192	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.837	-0.922	65.068	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.943	0.965	66.808	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.806	-0.859	68.542	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.015	0.011	65.815	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.018	0.003	70.210	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.071	-0.052	72.837	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.087	-0.043	72.268	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	MET	0	-0.016	0.002	73.341	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.822	-0.905	71.957	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.061	-0.057	74.110	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.023	0.015	72.819	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.858	0.904	68.471	0.019	0.019	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.001	0.009	67.764	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	ASN	0	0.016	0.000	68.385	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.852	-0.903	67.009	-0.018	-0.018	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.004	-0.016	63.933	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	PHE	0	-0.024	-0.014	63.422	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.012	-0.025	64.131	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.007	0.024	59.354	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.028	0.017	59.262	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.020	0.003	59.130	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.076	-0.047	59.538	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.011	-0.013	54.248	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.748	-0.846	54.632	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.858	0.931	55.124	0.011	0.011	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.013	0.001	53.222	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.770	0.830	50.051	0.014	0.014	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.014	0.003	50.520	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	GLN	0	0.038	0.011	51.709	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.001	0.002	46.576	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	HIS	1	0.789	0.855	46.203	0.012	0.012	0.000	0.000	0.000	0.000
91	A	91	SER	0	0.017	0.008	47.334	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.835	0.924	43.575	0.020	0.020	0.000	0.000	0.000	0.000
93	A	93	GLN	0	0.002	-0.004	42.194	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.034	-0.028	43.337	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.831	-0.898	44.730	0.004	0.004	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.008	0.001	40.021	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.016	-0.007	38.871	0.003	0.003	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.040	0.010	40.544	0.004	0.004	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.812	0.877	42.413	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	100	GLN	0	0.075	0.037	38.976	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	ILE	0	0.015	0.032	35.636	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	TYR	0	-0.001	0.028	36.352	0.007	0.007	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.033	-0.029	38.241	0.005	0.005	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.820	-0.900	35.696	0.024	0.024	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.049	-0.050	32.323	0.005	0.005	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.956	0.981	33.929	-0.033	-0.033	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.003	-0.003	35.704	0.005	0.005	0.000	0.000	0.000	0.000
108	A	108	PHE	0	0.015	0.018	27.146	0.005	0.005	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.043	0.018	30.908	0.007	0.007	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.004	-0.005	31.656	0.007	0.007	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.040	-0.036	31.958	0.005	0.005	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.005	0.017	25.824	0.007	0.007	0.000	0.000	0.000	0.000
113	A	113	GLN	0	0.027	0.015	28.371	0.011	0.011	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.011	0.024	30.492	0.005	0.005	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.808	0.869	23.375	-0.131	-0.131	0.000	0.000	0.000	0.000
116	A	116	TYR	0	0.006	-0.011	23.623	0.004	0.004	0.000	0.000	0.000	0.000
117	A	117	THR	0	-0.046	-0.032	26.962	0.007	0.007	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.031	-0.014	29.143	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.005	0.002	22.457	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	SER	0	0.015	-0.005	25.249	0.012	0.012	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.011	0.016	26.248	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.801	0.898	24.668	-0.170	-0.170	0.000	0.000	0.000	0.000
123	A	123	ILE	0	0.017	0.009	20.815	0.006	0.006	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.796	-0.881	24.522	0.179	0.179	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.928	0.961	27.100	-0.127	-0.127	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.010	0.007	23.540	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.834	0.896	21.956	-0.200	-0.200	0.000	0.000	0.000	0.000
128	A	128	MET	0	0.021	0.005	24.997	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.821	-0.860	27.827	0.145	0.145	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.853	0.901	20.454	-0.253	-0.253	0.000	0.000	0.000	0.000
131	A	131	PHE	0	0.007	0.010	26.842	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	132	ASN	0	-0.007	-0.021	28.789	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.891	0.940	29.736	-0.149	-0.149	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.950	0.999	26.108	-0.187	-0.187	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.915	0.952	30.180	-0.124	-0.124	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.012	0.000	33.239	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	137	CYS	0	-0.038	-0.010	32.223	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.894	-0.960	30.759	0.142	0.142	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.011	-0.004	35.053	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.014	0.003	37.899	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	141	GLN	0	0.007	0.008	35.925	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.893	0.949	35.921	-0.117	-0.117	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.969	0.998	40.911	-0.091	-0.091	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.019	-0.002	39.921	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	GLN	0	0.011	0.014	41.493	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.809	-0.904	43.502	0.072	0.072	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.017	-0.008	46.320	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	148	GLN	0	0.044	0.009	42.711	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	ILE	0	-0.051	-0.003	45.805	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.883	0.936	49.163	-0.069	-0.069	0.000	0.000	0.000	0.000
151	A	151	PHE	0	-0.035	-0.010	50.739	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.876	0.907	45.736	-0.077	-0.077	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.877	-0.936	52.849	0.060	0.060	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.041	-0.028	55.163	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	155	GLN	0	-0.013	-0.010	53.653	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.019	0.007	56.147	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	ASN	0	0.000	-0.003	58.546	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.839	-0.901	60.986	0.044	0.044	0.000	0.000	0.000	0.000
159	A	159	ASN	0	-0.001	-0.010	62.820	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	ASN	0	-0.024	0.008	63.043	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	MET	0	-0.060	-0.009	63.774	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.035	0.019	68.013	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.030	0.013	71.836	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.084	0.031	71.319	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.879	0.912	69.745	-0.036	-0.036	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.892	0.920	67.147	-0.038	-0.038	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.054	0.028	66.751	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.774	-0.846	65.749	0.040	0.040	0.000	0.000	0.000	0.000
169	A	169	HIS	0	-0.004	-0.009	62.609	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	ASN	0	0.018	0.005	60.856	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.860	0.915	60.898	-0.043	-0.043	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.835	0.909	60.598	-0.041	-0.041	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.794	-0.889	57.744	0.055	0.055	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.007	0.016	56.247	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	LEU	0	0.095	0.040	55.459	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.798	0.913	54.810	-0.052	-0.052	0.000	0.000	0.000	0.000
177	A	177	TRP	0	0.006	-0.011	49.781	0.004	0.004	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.892	-0.931	50.937	0.061	0.061	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.044	-0.029	50.347	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.007	-0.006	49.012	0.002	0.002	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.029	-0.021	46.536	0.004	0.004	0.000	0.000	0.000	0.000
182	A	182	GLN	0	-0.037	-0.028	45.317	0.004	0.004	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.913	-0.953	44.981	0.073	0.073	0.000	0.000	0.000	0.000
184	A	184	TYR	0	-0.018	-0.020	43.094	0.004	0.004	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.863	0.917	38.741	-0.097	-0.097	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.024	0.012	39.813	0.006	0.006	0.000	0.000	0.000	0.000
187	A	187	GLN	0	0.004	-0.016	39.535	0.006	0.006	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.026	-0.005	35.406	0.006	0.006	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.791	-0.878	35.462	0.122	0.122	0.000	0.000	0.000	0.000
190	A	190	VAL	0	0.020	0.013	34.516	0.008	0.008	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.050	0.027	34.010	0.006	0.006	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.891	0.932	31.421	-0.119	-0.119	0.000	0.000	0.000	0.000
193	A	193	GLN	0	-0.002	-0.005	29.994	0.021	0.021	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.882	-0.939	29.677	0.131	0.131	0.000	0.000	0.000	0.000
195	A	195	TYR	0	-0.027	-0.006	24.829	0.007	0.007	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.912	0.946	25.363	-0.164	-0.164	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.035	-0.010	24.695	0.016	0.016	0.000	0.000	0.000	0.000
198	A	198	SER	0	-0.035	-0.042	25.284	0.013	0.013	0.000	0.000	0.000	0.000
199	A	199	GLN	0	-0.013	-0.019	21.791	0.003	0.003	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.955	0.979	20.841	-0.196	-0.196	0.000	0.000	0.000	0.000
201	A	201	PHE	0	0.007	0.002	20.961	0.015	0.015	0.000	0.000	0.000	0.000
202	A	202	TRP	0	0.055	0.035	18.054	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	203	ILE	0	0.002	0.011	15.411	0.006	0.006	0.000	0.000	0.000	0.000
204	A	204	HIS	0	-0.014	-0.001	16.945	0.020	0.020	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.806	-0.906	18.962	0.197	0.197	0.000	0.000	0.000	0.000
206	A	206	TRP	0	-0.016	-0.009	14.117	-0.022	-0.022	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.031	0.024	14.354	0.013	0.013	0.000	0.000	0.000	0.000
208	A	208	GLN	0	-0.040	-0.013	15.302	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.004	-0.028	18.082	-0.014	-0.014	0.000	0.000	0.000	0.000
210	A	210	SER	0	-0.009	-0.016	14.167	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	211	CYS	0	-0.012	-0.012	14.699	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.844	-0.912	16.304	0.141	0.141	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.033	-0.020	17.616	-0.017	-0.017	0.000	0.000	0.000	0.000
214	A	214	GLN	0	-0.002	-0.001	12.421	0.018	0.018	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.852	-0.906	16.710	0.121	0.121	0.000	0.000	0.000	0.000
216	A	216	MET	0	-0.047	-0.025	19.652	-0.022	-0.022	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.789	-0.889	18.324	0.147	0.147	0.000	0.000	0.000	0.000
218	A	218	ASN	0	-0.041	-0.007	17.737	-0.033	-0.033	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.034	0.020	20.100	-0.025	-0.025	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.818	0.899	22.485	-0.139	-0.139	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.021	-0.016	19.879	-0.016	-0.016	0.000	0.000	0.000	0.000
222	A	222	SER	0	0.038	0.010	22.026	-0.022	-0.022	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.015	0.004	23.841	-0.016	-0.016	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.014	-0.008	26.235	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	225	GLN	0	0.000	0.008	21.152	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	SER	0	-0.057	-0.029	25.948	-0.012	-0.012	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.796	0.883	28.509	-0.022	-0.022	0.000	0.000	0.000	0.000
228	A	228	LEU	0	0.031	0.008	27.719	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	229	GLN	0	0.048	0.035	29.147	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	GLN	0	0.042	0.015	31.058	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	PHE	0	-0.003	0.013	33.587	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	ALA	0	0.013	-0.001	32.408	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	THR	0	-0.047	-0.019	33.703	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	234	SER	0	-0.001	-0.018	36.053	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	SER	0	-0.050	-0.030	37.894	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	MET	0	0.017	0.014	35.959	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.847	-0.918	39.045	-0.025	-0.025	0.000	0.000	0.000	0.000
238	A	238	THR	0	-0.051	-0.016	41.722	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.035	0.017	38.935	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	ILE	0	0.049	0.029	39.353	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.027	-0.002	43.671	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.813	-0.924	46.541	-0.017	-0.017	0.000	0.000	0.000	0.000
243	A	243	GLN	0	-0.046	-0.010	44.702	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	THR	0	0.026	0.015	47.359	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	LYS	1	0.892	0.941	49.699	0.024	0.024	0.000	0.000	0.000	0.000
246	A	246	MET	0	0.037	0.021	50.962	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.826	-0.895	49.544	-0.037	-0.037	0.000	0.000	0.000	0.000
248	A	248	MET	0	-0.081	-0.035	52.918	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	LEU	0	0.009	0.007	55.854	0.001	0.001	0.000	0.000	0.000	0.000
250	A	250	THR	0	0.018	-0.006	54.580	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	ASN	0	-0.073	-0.063	54.393	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	HIS	0	-0.017	0.011	58.183	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.035	0.030	59.332	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	ASN	0	-0.016	0.000	58.595	0.001	0.001	0.000	0.000	0.000	0.000
255	A	255	SER	0	-0.117	-0.056	62.268	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	PHE	0	-0.032	-0.013	64.369	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	0.011	-0.015	66.997	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	ALA	0	0.050	0.003	69.617	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	ALA	0	-0.007	-0.007	72.262	0.001	0.001	0.000	0.000	0.000	0.000
260	A	260	ASP	-1	-0.821	-0.889	71.161	-0.020	-0.020	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.814	-0.903	72.145	-0.016	-0.016	0.000	0.000	0.000	0.000
262	A	262	ILE	0	0.013	0.009	74.976	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	SER	0	-0.056	-0.012	77.449	0.001	0.001	0.000	0.000	0.000	0.000
264	A	264	THR	0	-0.010	-0.022	75.709	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	PHE	0	0.055	0.050	78.683	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	SER	0	-0.023	-0.036	80.273	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	LYS	1	0.843	0.917	80.597	0.017	0.017	0.000	0.000	0.000	0.000
268	A	268	GLU	-1	-0.937	-0.964	78.992	-0.014	-0.014	0.000	0.000	0.000	0.000
269	A	269	ASN	0	-0.034	-0.008	81.885	0.001	0.001	0.000	0.000	0.000	0.000
270	A	270	GLY	0	-0.009	0.017	85.737	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	THR	0	0.008	-0.002	87.923	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	GLY	0	-0.021	-0.002	91.155	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	ARG	1	0.910	0.947	87.393	0.013	0.013	0.000	0.000	0.000	0.000
274	A	274	LEU	0	0.056	0.029	93.251	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	LYS	1	0.975	0.995	95.926	0.011	0.011	0.000	0.000	0.000	0.000

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