FMO DATABASE

FMODB ID: 7612K

Calculation Name: 4R8X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4R8X

Chain ID: A

ChEMBL ID:

UniProt ID: C5HDG5

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	OptH
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	321
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4468951.460984
FMO2-HF: Nuclear repulsion	4344915.178079
FMO2-HF: Total energy	-124036.282905
FMO2-MP2: Total energy	-124403.890045

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:GLU)

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

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.
145.01	148.18	0.466	-1.466	-2.169	0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.891 / q_NPA : -0.934

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	-0.003	-0.002	2.757	-4.210	-1.206	0.467	-1.463	-2.008	0.003
4	A	5	MET	0	-0.040	-0.022	5.364	-2.333	-2.167	-0.001	-0.003	-0.161	0.000
5	A	6	PHE	0	-0.004	0.010	7.060	-0.083	-0.083	0.000	0.000	0.000	0.000
6	A	7	TYR	0	-0.002	-0.018	9.953	-1.145	-1.145	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.041	0.008	13.712	0.090	0.090	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.818	0.912	16.828	-13.342	-13.342	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.042	0.017	20.245	0.255	0.255	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.866	-0.927	21.528	11.245	11.245	0.000	0.000	0.000	0.000
11	A	12	VAL	0	-0.059	-0.025	23.232	-0.442	-0.442	0.000	0.000	0.000	0.000
12	A	13	TYR	0	-0.012	-0.005	25.770	-0.050	-0.050	0.000	0.000	0.000	0.000
13	A	14	VAL	0	-0.030	-0.017	27.280	-0.113	-0.113	0.000	0.000	0.000	0.000
14	A	15	PHE	0	-0.005	-0.013	30.295	0.015	0.015	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.873	0.956	33.513	-8.758	-8.758	0.000	0.000	0.000	0.000
16	A	17	THR	0	-0.002	-0.010	35.014	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	18	TYR	0	-0.014	-0.023	38.686	0.022	0.022	0.000	0.000	0.000	0.000
18	A	19	ALA	0	-0.029	0.004	35.347	0.025	0.025	0.000	0.000	0.000	0.000
19	A	20	ASN	0	0.035	0.015	36.395	-0.412	-0.412	0.000	0.000	0.000	0.000
20	A	21	PRO	0	-0.019	-0.004	37.092	0.152	0.152	0.000	0.000	0.000	0.000
21	A	22	LEU	0	0.029	0.036	34.307	0.033	0.033	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.952	0.962	37.677	-7.201	-7.201	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.013	0.010	39.649	0.088	0.088	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.006	0.017	36.075	0.080	0.080	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.878	0.936	37.771	-8.125	-8.125	0.000	0.000	0.000	0.000
26	A	27	GLN	0	-0.002	-0.007	40.059	-0.024	-0.024	0.000	0.000	0.000	0.000
27	A	28	ILE	0	-0.030	-0.018	38.633	0.032	0.032	0.000	0.000	0.000	0.000
28	A	29	PRO	0	-0.011	-0.014	42.613	-0.075	-0.075	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.772	-0.873	40.825	7.163	7.163	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.034	-0.044	40.754	0.052	0.052	0.000	0.000	0.000	0.000
31	A	32	ASN	0	-0.001	0.000	42.883	-0.094	-0.094	0.000	0.000	0.000	0.000
32	A	33	PHE	0	-0.035	-0.014	37.382	-0.066	-0.066	0.000	0.000	0.000	0.000
33	A	34	THR	0	0.004	-0.013	40.780	0.088	0.088	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.962	-0.989	40.234	6.927	6.927	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.809	0.887	33.660	-8.841	-8.841	0.000	0.000	0.000	0.000
36	A	37	HIS	0	-0.008	-0.018	38.903	0.195	0.195	0.000	0.000	0.000	0.000
37	A	38	ASN	0	-0.032	-0.023	35.334	0.062	0.062	0.000	0.000	0.000	0.000
38	A	39	THR	0	0.018	0.000	38.379	0.032	0.032	0.000	0.000	0.000	0.000
39	A	40	ILE	0	-0.044	-0.018	36.305	0.020	0.020	0.000	0.000	0.000	0.000
40	A	41	PHE	0	-0.016	0.008	30.208	0.067	0.067	0.000	0.000	0.000	0.000
41	A	42	GLY	0	0.009	-0.008	32.338	0.131	0.131	0.000	0.000	0.000	0.000
42	A	43	MET	0	-0.010	0.004	26.946	0.195	0.195	0.000	0.000	0.000	0.000
43	A	44	ASN	0	-0.076	-0.033	25.392	0.224	0.224	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.027	0.013	23.062	0.227	0.227	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.939	0.961	16.652	-16.194	-16.194	0.000	0.000	0.000	0.000
46	A	47	VAL	0	-0.009	0.013	17.290	0.216	0.216	0.000	0.000	0.000	0.000
47	A	48	ALA	0	-0.022	-0.021	12.666	0.059	0.059	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.018	-0.014	13.278	-0.033	-0.033	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.876	0.895	7.566	-26.945	-26.945	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.070	0.025	8.545	-2.444	-2.444	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.894	-0.931	5.526	45.487	45.487	0.000	0.000	0.000	0.000
52	A	53	GLN	0	-0.029	-0.029	7.635	-2.264	-2.264	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.022	-0.007	9.939	-2.470	-2.470	0.000	0.000	0.000	0.000
54	A	55	LEU	0	0.016	0.015	7.091	-0.775	-0.775	0.000	0.000	0.000	0.000
55	A	56	THR	0	0.071	0.031	9.764	-0.499	-0.499	0.000	0.000	0.000	0.000
56	A	57	SER	0	-0.046	-0.014	12.900	-1.766	-1.766	0.000	0.000	0.000	0.000
57	A	58	PHE	0	-0.069	-0.042	11.115	-0.962	-0.962	0.000	0.000	0.000	0.000
58	A	59	THR	0	-0.046	-0.047	10.939	-0.587	-0.587	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.974	-0.987	13.780	18.401	18.401	0.000	0.000	0.000	0.000
60	A	61	GLY	0	-0.033	0.010	16.575	-1.120	-1.120	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.836	-0.882	17.035	15.301	15.301	0.000	0.000	0.000	0.000
62	A	63	ASN	0	-0.012	-0.041	17.351	1.428	1.428	0.000	0.000	0.000	0.000
63	A	64	SER	0	-0.053	-0.048	19.358	-0.570	-0.570	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.017	-0.001	15.479	-0.540	-0.540	0.000	0.000	0.000	0.000
65	A	66	VAL	0	-0.023	0.003	16.385	0.823	0.823	0.000	0.000	0.000	0.000
66	A	67	VAL	0	-0.009	0.014	18.177	-1.169	-1.169	0.000	0.000	0.000	0.000
67	A	68	ALA	0	0.055	0.028	19.438	0.468	0.468	0.000	0.000	0.000	0.000
68	A	69	THR	0	0.112	0.042	18.822	-0.597	-0.597	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.939	-0.976	21.326	10.834	10.834	0.000	0.000	0.000	0.000
70	A	71	SER	0	0.032	0.003	23.423	-0.337	-0.337	0.000	0.000	0.000	0.000
71	A	72	MET	0	0.001	0.028	16.870	-0.381	-0.381	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.949	0.995	22.437	-10.838	-10.838	0.000	0.000	0.000	0.000
73	A	74	ASN	0	-0.041	-0.025	25.104	-0.513	-0.513	0.000	0.000	0.000	0.000
74	A	75	PHE	0	-0.031	-0.006	23.271	-0.482	-0.482	0.000	0.000	0.000	0.000
75	A	76	ILE	0	0.066	0.033	21.597	-0.297	-0.297	0.000	0.000	0.000	0.000
76	A	77	GLN	0	-0.004	-0.009	25.671	-0.376	-0.376	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.940	0.960	29.213	-10.374	-10.374	0.000	0.000	0.000	0.000
78	A	79	HIS	1	0.853	0.932	26.566	-11.719	-11.719	0.000	0.000	0.000	0.000
79	A	80	ALA	0	0.052	0.034	29.046	-0.117	-0.117	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.054	-0.020	30.668	-0.268	-0.268	0.000	0.000	0.000	0.000
81	A	82	SER	0	-0.004	0.003	30.931	-0.118	-0.118	0.000	0.000	0.000	0.000
82	A	83	TYR	0	-0.011	0.023	29.171	-0.041	-0.041	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.906	-0.958	31.732	8.344	8.344	0.000	0.000	0.000	0.000
84	A	85	GLY	0	0.019	0.007	31.917	-0.205	-0.205	0.000	0.000	0.000	0.000
85	A	86	ALA	0	-0.008	-0.006	32.753	-0.115	-0.115	0.000	0.000	0.000	0.000
86	A	87	THR	0	0.033	0.013	28.911	-0.049	-0.049	0.000	0.000	0.000	0.000
87	A	88	LEU	0	0.014	-0.006	25.864	0.154	0.154	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.732	-0.835	24.365	11.174	11.174	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.056	0.040	24.314	0.437	0.437	0.000	0.000	0.000	0.000
90	A	91	PHE	0	-0.078	-0.031	25.960	0.236	0.236	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.024	-0.027	21.407	0.297	0.297	0.000	0.000	0.000	0.000
92	A	93	GLN	0	0.051	0.014	20.821	0.388	0.388	0.000	0.000	0.000	0.000
93	A	94	TYR	0	-0.029	-0.017	21.891	0.312	0.312	0.000	0.000	0.000	0.000
94	A	95	VAL	0	-0.038	-0.026	21.541	0.149	0.149	0.000	0.000	0.000	0.000
95	A	96	CYS	0	-0.053	-0.018	17.773	0.502	0.502	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.826	-0.910	18.922	13.797	13.797	0.000	0.000	0.000	0.000
97	A	98	ALA	0	-0.036	-0.013	20.704	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	99	PHE	0	-0.053	-0.043	18.508	-0.150	-0.150	0.000	0.000	0.000	0.000
99	A	100	LEU	0	0.006	0.014	14.460	0.161	0.161	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.007	0.008	18.450	0.132	0.132	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.860	0.949	21.876	-12.386	-12.386	0.000	0.000	0.000	0.000
102	A	103	TYR	0	-0.035	-0.034	18.682	-0.657	-0.657	0.000	0.000	0.000	0.000
103	A	104	SER	0	0.026	0.007	17.763	0.913	0.913	0.000	0.000	0.000	0.000
104	A	105	HIS	0	0.010	0.011	14.940	0.208	0.208	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.060	-0.016	13.260	1.537	1.537	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.775	-0.898	8.916	30.685	30.685	0.000	0.000	0.000	0.000
107	A	108	ALA	0	-0.002	-0.009	9.793	-0.729	-0.729	0.000	0.000	0.000	0.000
108	A	109	VAL	0	-0.074	-0.030	11.754	0.077	0.077	0.000	0.000	0.000	0.000
109	A	110	ARG	1	0.801	0.887	12.473	-19.505	-19.505	0.000	0.000	0.000	0.000
110	A	111	LEU	0	-0.033	-0.037	14.877	-0.359	-0.359	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.854	-0.903	16.143	16.510	16.510	0.000	0.000	0.000	0.000
112	A	113	ALA	0	-0.008	-0.019	19.949	-0.303	-0.303	0.000	0.000	0.000	0.000
113	A	114	LYS	1	0.942	0.985	23.699	-11.719	-11.719	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.767	-0.880	26.482	8.973	8.973	0.000	0.000	0.000	0.000
115	A	116	TYR	0	-0.072	-0.033	29.912	-0.131	-0.131	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.034	0.018	32.491	-0.180	-0.180	0.000	0.000	0.000	0.000
117	A	118	PHE	0	0.011	-0.021	35.221	-0.098	-0.098	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.783	-0.868	38.929	7.518	7.518	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.797	-0.890	41.839	6.997	6.997	0.000	0.000	0.000	0.000
120	A	121	ILE	0	-0.063	-0.039	44.901	-0.041	-0.041	0.000	0.000	0.000	0.000
121	A	122	GLN	0	-0.013	-0.021	48.060	-0.172	-0.172	0.000	0.000	0.000	0.000
122	A	123	VAL	0	-0.006	-0.006	51.779	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	124	GLY	0	-0.001	0.003	54.321	-0.048	-0.048	0.000	0.000	0.000	0.000
124	A	125	THR	0	-0.041	-0.028	56.904	0.005	0.005	0.000	0.000	0.000	0.000
125	A	126	ASP	-1	-0.835	-0.911	59.699	5.048	5.048	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.845	0.908	59.166	-5.302	-5.302	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.024	0.020	60.925	0.013	0.013	0.000	0.000	0.000	0.000
128	A	129	VAL	0	-0.048	-0.027	55.438	0.041	0.041	0.000	0.000	0.000	0.000
129	A	130	VAL	0	0.016	0.022	54.223	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	131	THR	0	0.044	0.015	47.967	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	132	SER	0	-0.044	0.005	49.221	-0.018	-0.018	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.841	-0.929	47.733	6.293	6.293	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.073	-0.037	47.441	0.081	0.081	0.000	0.000	0.000	0.000
134	A	135	VAL	0	-0.041	-0.021	46.813	0.105	0.105	0.000	0.000	0.000	0.000
135	A	136	PHE	0	0.040	0.018	42.586	0.017	0.017	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.827	0.912	42.371	-7.035	-7.035	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.867	0.956	34.326	-8.475	-8.475	0.000	0.000	0.000	0.000
138	A	139	SER	0	0.011	0.001	37.759	-0.110	-0.110	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.817	0.885	36.098	-7.391	-7.391	0.000	0.000	0.000	0.000
140	A	141	ASN	0	0.024	0.030	36.274	0.060	0.060	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.798	-0.883	33.416	8.302	8.302	0.000	0.000	0.000	0.000
142	A	143	TYR	0	-0.085	-0.035	27.216	0.131	0.131	0.000	0.000	0.000	0.000
143	A	144	VAL	0	0.026	0.007	28.692	0.251	0.251	0.000	0.000	0.000	0.000
144	A	145	THR	0	-0.055	-0.027	24.374	0.283	0.283	0.000	0.000	0.000	0.000
145	A	146	ALA	0	0.045	0.015	23.503	-0.178	-0.178	0.000	0.000	0.000	0.000
146	A	147	THR	0	-0.051	-0.032	16.810	0.375	0.375	0.000	0.000	0.000	0.000
147	A	148	VAL	0	0.007	0.017	18.296	-0.240	-0.240	0.000	0.000	0.000	0.000
148	A	149	GLU	-1	-0.776	-0.859	10.252	24.764	24.764	0.000	0.000	0.000	0.000
149	A	150	VAL	0	-0.021	-0.003	14.867	-0.282	-0.282	0.000	0.000	0.000	0.000
150	A	151	ALA	0	0.031	0.011	11.018	1.047	1.047	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.847	0.917	12.649	-20.378	-20.378	0.000	0.000	0.000	0.000
152	A	153	THR	0	0.030	0.011	12.962	1.120	1.120	0.000	0.000	0.000	0.000
153	A	154	ALA	0	-0.019	-0.024	15.330	-0.558	-0.558	0.000	0.000	0.000	0.000
154	A	155	SER	0	-0.048	-0.024	17.826	-0.407	-0.407	0.000	0.000	0.000	0.000
155	A	156	GLY	0	0.026	0.008	18.835	-0.933	-0.933	0.000	0.000	0.000	0.000
156	A	157	THR	0	-0.078	-0.023	16.781	0.739	0.739	0.000	0.000	0.000	0.000
157	A	158	GLU	-1	-0.886	-0.936	13.659	18.418	18.418	0.000	0.000	0.000	0.000
158	A	159	VAL	0	-0.005	-0.004	15.493	0.948	0.948	0.000	0.000	0.000	0.000
159	A	160	VAL	0	-0.013	-0.008	11.016	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.870	-0.925	13.780	18.561	18.561	0.000	0.000	0.000	0.000
161	A	162	GLN	0	-0.021	-0.034	15.541	-0.412	-0.412	0.000	0.000	0.000	0.000
162	A	163	ALA	0	-0.005	0.011	19.226	-0.107	-0.107	0.000	0.000	0.000	0.000
163	A	164	SER	0	0.006	-0.037	21.193	0.025	0.025	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.061	0.021	24.898	0.067	0.067	0.000	0.000	0.000	0.000
165	A	166	ILE	0	-0.057	-0.018	26.775	-0.183	-0.183	0.000	0.000	0.000	0.000
166	A	167	ALA	0	-0.023	-0.018	27.245	0.164	0.164	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.855	-0.936	29.167	8.887	8.887	0.000	0.000	0.000	0.000
168	A	169	ILE	0	0.021	0.028	31.669	-0.290	-0.290	0.000	0.000	0.000	0.000
169	A	170	GLN	0	-0.051	-0.036	34.131	-0.123	-0.123	0.000	0.000	0.000	0.000
170	A	171	LEU	0	-0.011	0.006	36.901	-0.203	-0.203	0.000	0.000	0.000	0.000
171	A	172	ILE	0	0.009	0.006	39.739	0.089	0.089	0.000	0.000	0.000	0.000
172	A	173	LYS	1	0.849	0.952	42.509	-6.804	-6.804	0.000	0.000	0.000	0.000
173	A	174	VAL	0	-0.034	-0.035	44.635	0.021	0.021	0.000	0.000	0.000	0.000
174	A	175	SER	0	0.005	-0.001	47.794	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.022	-0.002	47.884	0.048	0.048	0.000	0.000	0.000	0.000
176	A	177	SER	0	-0.036	0.000	42.760	0.101	0.101	0.000	0.000	0.000	0.000
177	A	178	SER	0	-0.035	-0.002	44.161	-0.069	-0.069	0.000	0.000	0.000	0.000
178	A	179	PHE	0	-0.077	-0.063	37.946	0.229	0.229	0.000	0.000	0.000	0.000
179	A	180	TYR	0	0.016	0.008	43.029	-0.093	-0.093	0.000	0.000	0.000	0.000
180	A	181	GLY	0	-0.031	-0.017	43.112	0.116	0.116	0.000	0.000	0.000	0.000
181	A	182	TYR	0	-0.088	-0.041	39.454	0.104	0.104	0.000	0.000	0.000	0.000
182	A	183	ILE	0	0.022	-0.002	36.841	-0.129	-0.129	0.000	0.000	0.000	0.000
183	A	184	ILE	0	-0.023	0.006	40.707	0.025	0.025	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.857	-0.940	39.410	7.367	7.367	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.933	-0.971	41.149	7.035	7.035	0.000	0.000	0.000	0.000
186	A	187	TYR	0	-0.089	-0.040	37.914	0.023	0.023	0.000	0.000	0.000	0.000
187	A	188	THR	0	-0.053	-0.023	40.370	0.133	0.133	0.000	0.000	0.000	0.000
188	A	189	THR	0	-0.029	-0.023	42.185	-0.128	-0.128	0.000	0.000	0.000	0.000
189	A	190	LEU	0	-0.047	-0.011	40.554	-0.106	-0.106	0.000	0.000	0.000	0.000
190	A	191	ALA	0	0.023	0.020	43.863	-0.033	-0.033	0.000	0.000	0.000	0.000
191	A	192	GLU	-1	-0.844	-0.912	45.271	6.527	6.527	0.000	0.000	0.000	0.000
192	A	193	ALA	0	0.017	-0.002	46.050	-0.138	-0.138	0.000	0.000	0.000	0.000
193	A	194	THR	0	0.007	-0.012	46.649	0.103	0.103	0.000	0.000	0.000	0.000
194	A	195	ASP	-1	-0.868	-0.932	48.064	6.138	6.138	0.000	0.000	0.000	0.000
195	A	196	ARG	1	0.931	0.985	39.281	-7.316	-7.316	0.000	0.000	0.000	0.000
196	A	197	PRO	0	0.036	0.032	45.162	0.090	0.090	0.000	0.000	0.000	0.000
197	A	198	LEU	0	-0.051	-0.017	38.787	0.132	0.132	0.000	0.000	0.000	0.000
198	A	199	TYR	0	0.010	0.005	37.315	-0.134	-0.134	0.000	0.000	0.000	0.000
199	A	200	ILE	0	-0.026	-0.020	35.364	0.185	0.185	0.000	0.000	0.000	0.000
200	A	201	PHE	0	0.029	-0.002	32.129	-0.079	-0.079	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.011	-0.029	30.951	0.196	0.196	0.000	0.000	0.000	0.000
202	A	203	ASN	0	-0.013	0.009	26.447	-0.210	-0.210	0.000	0.000	0.000	0.000
203	A	204	ILE	0	-0.008	-0.003	27.622	0.070	0.070	0.000	0.000	0.000	0.000
204	A	205	GLY	0	0.077	0.035	24.560	0.018	0.018	0.000	0.000	0.000	0.000
205	A	206	TRP	0	-0.016	-0.001	25.197	-0.283	-0.283	0.000	0.000	0.000	0.000
206	A	207	ALA	0	0.010	0.016	22.299	0.388	0.388	0.000	0.000	0.000	0.000
207	A	208	TYR	0	0.019	0.003	24.042	-0.586	-0.586	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.960	-0.972	24.104	10.619	10.619	0.000	0.000	0.000	0.000
209	A	210	ASN	0	-0.032	-0.019	25.054	0.508	0.508	0.000	0.000	0.000	0.000
210	A	211	GLN	0	0.055	0.011	18.526	-0.189	-0.189	0.000	0.000	0.000	0.000
211	A	212	ASP	-1	-0.876	-0.938	24.109	11.525	11.525	0.000	0.000	0.000	0.000
212	A	213	ASP	-1	-0.878	-0.936	26.446	9.601	9.601	0.000	0.000	0.000	0.000
213	A	214	ALA	0	-0.037	-0.016	25.401	-0.307	-0.307	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.920	0.948	24.953	-11.592	-11.592	0.000	0.000	0.000	0.000
215	A	216	GLY	0	-0.030	-0.009	28.466	-0.199	-0.199	0.000	0.000	0.000	0.000
216	A	217	ASP	-1	-0.913	-0.953	30.969	9.310	9.310	0.000	0.000	0.000	0.000
217	A	218	ASN	0	-0.052	-0.028	33.476	-0.411	-0.411	0.000	0.000	0.000	0.000
218	A	219	PRO	0	0.017	0.005	34.766	0.138	0.138	0.000	0.000	0.000	0.000
219	A	220	ALA	0	-0.001	0.013	36.123	0.014	0.014	0.000	0.000	0.000	0.000
220	A	221	ASN	0	-0.046	-0.026	32.761	-0.206	-0.206	0.000	0.000	0.000	0.000
221	A	222	TYR	0	-0.063	-0.043	28.958	0.141	0.141	0.000	0.000	0.000	0.000
222	A	223	VAL	0	-0.003	-0.004	30.685	-0.306	-0.306	0.000	0.000	0.000	0.000
223	A	224	ALA	0	0.011	0.011	31.374	0.233	0.233	0.000	0.000	0.000	0.000
224	A	225	ALA	0	0.048	0.003	30.551	-0.103	-0.103	0.000	0.000	0.000	0.000
225	A	226	GLU	-1	-0.837	-0.908	32.470	8.579	8.579	0.000	0.000	0.000	0.000
226	A	227	GLN	0	0.016	0.013	35.905	0.010	0.010	0.000	0.000	0.000	0.000
227	A	228	VAL	0	0.027	0.020	31.242	-0.164	-0.164	0.000	0.000	0.000	0.000
228	A	229	ARG	1	0.825	0.899	34.468	-7.972	-7.972	0.000	0.000	0.000	0.000
229	A	230	ASP	-1	-0.809	-0.871	35.812	7.391	7.391	0.000	0.000	0.000	0.000
230	A	231	ILE	0	-0.003	0.006	35.918	-0.188	-0.188	0.000	0.000	0.000	0.000
231	A	232	ALA	0	-0.013	-0.007	34.895	-0.115	-0.115	0.000	0.000	0.000	0.000
232	A	233	ALA	0	-0.003	-0.007	36.948	-0.121	-0.121	0.000	0.000	0.000	0.000
233	A	234	SER	0	-0.009	-0.012	40.124	-0.233	-0.233	0.000	0.000	0.000	0.000
234	A	235	VAL	0	0.001	-0.002	38.521	-0.156	-0.156	0.000	0.000	0.000	0.000
235	A	236	PHE	0	-0.028	-0.016	39.379	-0.100	-0.100	0.000	0.000	0.000	0.000
236	A	237	HIS	0	-0.034	-0.021	41.060	-0.088	-0.088	0.000	0.000	0.000	0.000
237	A	238	THR	0	-0.033	-0.014	44.199	-0.158	-0.158	0.000	0.000	0.000	0.000
238	A	239	LEU	0	-0.027	0.000	39.990	-0.099	-0.099	0.000	0.000	0.000	0.000
239	A	240	ASP	-1	-0.900	-0.942	43.938	6.323	6.323	0.000	0.000	0.000	0.000
240	A	241	ASN	0	-0.067	-0.047	40.000	0.122	0.122	0.000	0.000	0.000	0.000
241	A	242	LYS	1	1.000	0.979	40.925	-6.870	-6.870	0.000	0.000	0.000	0.000
242	A	243	SER	0	0.021	0.006	37.148	0.117	0.117	0.000	0.000	0.000	0.000
243	A	244	ILE	0	0.035	0.028	33.390	-0.037	-0.037	0.000	0.000	0.000	0.000
244	A	245	GLN	0	0.033	0.003	32.227	0.019	0.019	0.000	0.000	0.000	0.000
245	A	246	HIS	0	0.034	0.029	33.879	0.138	0.138	0.000	0.000	0.000	0.000
246	A	247	LEU	0	0.041	0.015	36.317	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	248	ILE	0	-0.007	-0.016	29.788	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	249	TYR	0	-0.074	-0.045	32.264	0.250	0.250	0.000	0.000	0.000	0.000
249	A	250	HIS	0	0.062	0.020	33.662	0.030	0.030	0.000	0.000	0.000	0.000
250	A	251	ILE	0	-0.029	0.007	33.479	-0.050	-0.050	0.000	0.000	0.000	0.000
251	A	252	GLY	0	0.025	-0.002	31.704	0.031	0.031	0.000	0.000	0.000	0.000
252	A	253	LEU	0	0.000	0.011	32.407	0.061	0.061	0.000	0.000	0.000	0.000
253	A	254	THR	0	0.037	0.009	34.812	-0.112	-0.112	0.000	0.000	0.000	0.000
254	A	255	ILE	0	-0.041	-0.022	31.560	-0.071	-0.071	0.000	0.000	0.000	0.000
255	A	256	LEU	0	-0.026	-0.010	29.278	0.010	0.010	0.000	0.000	0.000	0.000
256	A	257	ASP	-1	-0.770	-0.848	33.267	7.555	7.555	0.000	0.000	0.000	0.000
257	A	258	ARG	1	0.745	0.855	36.823	-7.441	-7.441	0.000	0.000	0.000	0.000
258	A	259	PHE	0	-0.018	-0.009	33.130	-0.158	-0.158	0.000	0.000	0.000	0.000
259	A	260	PRO	0	0.006	0.001	32.813	0.227	0.227	0.000	0.000	0.000	0.000
260	A	261	GLN	0	0.027	0.020	30.727	0.012	0.012	0.000	0.000	0.000	0.000
261	A	262	LEU	0	-0.033	-0.007	27.998	0.403	0.403	0.000	0.000	0.000	0.000
262	A	263	THR	0	0.027	0.009	23.842	-0.227	-0.227	0.000	0.000	0.000	0.000
263	A	264	GLU	-1	-0.918	-0.969	22.017	12.688	12.688	0.000	0.000	0.000	0.000
264	A	265	VAL	0	0.006	0.011	26.182	0.003	0.003	0.000	0.000	0.000	0.000
265	A	266	ASN	0	-0.077	-0.048	22.528	-0.128	-0.128	0.000	0.000	0.000	0.000
266	A	267	PHE	0	0.016	0.000	25.295	-0.233	-0.233	0.000	0.000	0.000	0.000
267	A	268	GLY	0	0.029	0.017	25.084	0.356	0.356	0.000	0.000	0.000	0.000
268	A	269	THR	0	-0.069	-0.053	25.851	-0.148	-0.148	0.000	0.000	0.000	0.000
269	A	270	ASN	0	0.022	0.002	29.130	0.295	0.295	0.000	0.000	0.000	0.000
270	A	271	ASN	0	0.009	0.000	31.534	-0.220	-0.220	0.000	0.000	0.000	0.000
271	A	272	ARG	1	0.887	0.933	32.506	-8.579	-8.579	0.000	0.000	0.000	0.000
272	A	273	THR	0	-0.005	0.015	37.904	-0.110	-0.110	0.000	0.000	0.000	0.000
273	A	274	TRP	0	0.017	0.002	41.521	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	275	ASP	-1	-0.862	-0.930	44.462	6.784	6.784	0.000	0.000	0.000	0.000
275	A	276	THR	0	-0.001	-0.015	46.761	-0.017	-0.017	0.000	0.000	0.000	0.000
276	A	277	VAL	0	-0.055	-0.025	50.384	-0.019	-0.019	0.000	0.000	0.000	0.000
277	A	278	VAL	0	-0.056	-0.028	52.930	-0.124	-0.124	0.000	0.000	0.000	0.000
278	A	279	GLU	-1	-0.892	-0.945	54.372	5.734	5.734	0.000	0.000	0.000	0.000
279	A	280	GLY	0	-0.002	-0.011	56.054	-0.083	-0.083	0.000	0.000	0.000	0.000
280	A	281	THR	0	-0.049	-0.041	57.729	-0.121	-0.121	0.000	0.000	0.000	0.000
281	A	282	ASP	-1	-0.770	-0.880	56.770	5.287	5.287	0.000	0.000	0.000	0.000
282	A	283	GLY	0	0.000	0.002	59.978	-0.011	-0.011	0.000	0.000	0.000	0.000
283	A	284	PHE	0	-0.072	-0.045	62.879	-0.054	-0.054	0.000	0.000	0.000	0.000
284	A	285	LYS	1	0.803	0.925	59.071	-5.232	-5.232	0.000	0.000	0.000	0.000
285	A	286	GLY	0	0.032	0.018	57.142	0.043	0.043	0.000	0.000	0.000	0.000
286	A	287	ALA	0	0.016	0.012	53.526	-0.065	-0.065	0.000	0.000	0.000	0.000
287	A	288	VAL	0	-0.046	-0.015	52.916	0.013	0.013	0.000	0.000	0.000	0.000
288	A	289	PHE	0	0.042	0.007	48.166	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	290	THR	0	-0.034	-0.020	47.152	-0.067	-0.067	0.000	0.000	0.000	0.000
290	A	291	GLU	-1	-0.913	-0.959	42.025	7.337	7.337	0.000	0.000	0.000	0.000
291	A	292	PRO	0	-0.001	0.036	40.161	-0.095	-0.095	0.000	0.000	0.000	0.000
292	A	293	ARG	1	0.908	0.932	39.885	-6.844	-6.844	0.000	0.000	0.000	0.000
293	A	294	PRO	0	0.000	-0.020	35.821	0.064	0.064	0.000	0.000	0.000	0.000
294	A	295	PRO	0	-0.030	-0.002	34.135	0.165	0.165	0.000	0.000	0.000	0.000
295	A	296	PHE	0	0.000	0.013	28.453	-0.207	-0.207	0.000	0.000	0.000	0.000
296	A	297	GLY	0	0.004	0.013	32.147	0.175	0.175	0.000	0.000	0.000	0.000
297	A	298	PHE	0	-0.005	-0.017	24.928	0.006	0.006	0.000	0.000	0.000	0.000
298	A	299	GLN	0	0.009	0.021	28.118	-0.010	-0.010	0.000	0.000	0.000	0.000
299	A	300	GLY	0	0.030	0.029	24.248	0.165	0.165	0.000	0.000	0.000	0.000
300	A	301	PHE	0	-0.052	-0.026	25.224	-0.048	-0.048	0.000	0.000	0.000	0.000
301	A	302	SER	0	0.048	0.019	23.428	0.129	0.129	0.000	0.000	0.000	0.000
302	A	303	VAL	0	-0.010	0.020	25.696	-0.145	-0.145	0.000	0.000	0.000	0.000
303	A	304	HIS	1	0.902	0.935	23.094	-11.269	-11.269	0.000	0.000	0.000	0.000
304	A	305	GLN	0	0.081	0.032	28.389	-0.498	-0.498	0.000	0.000	0.000	0.000
305	A	306	GLU	-1	-0.938	-0.972	28.547	9.984	9.984	0.000	0.000	0.000	0.000
306	A	307	ASP	-1	-0.860	-0.920	29.804	9.447	9.447	0.000	0.000	0.000	0.000
307	A	308	LEU	0	0.014	0.023	32.776	-0.310	-0.310	0.000	0.000	0.000	0.000
308	A	309	ALA	0	-0.034	-0.017	34.760	-0.279	-0.279	0.000	0.000	0.000	0.000
309	A	310	ARG	1	0.858	0.917	31.036	-9.241	-9.241	0.000	0.000	0.000	0.000
310	A	311	GLU	-1	-0.823	-0.884	36.593	7.580	7.580	0.000	0.000	0.000	0.000
311	A	312	LYS	1	0.838	0.902	38.916	-7.767	-7.767	0.000	0.000	0.000	0.000
312	A	313	ALA	0	-0.039	-0.006	40.466	-0.193	-0.193	0.000	0.000	0.000	0.000
313	A	314	SER	0	-0.038	-0.006	40.993	-0.188	-0.188	0.000	0.000	0.000	0.000
314	A	315	ALA	0	-0.010	-0.018	42.899	-0.067	-0.067	0.000	0.000	0.000	0.000
315	A	316	ASN	0	-0.058	-0.039	43.545	-0.233	-0.233	0.000	0.000	0.000	0.000
316	A	317	SER	0	-0.030	-0.003	40.793	0.016	0.016	0.000	0.000	0.000	0.000
317	A	318	GLU	-1	-0.934	-0.973	42.203	6.667	6.667	0.000	0.000	0.000	0.000
318	A	319	TYR	0	-0.107	-0.082	38.978	0.020	0.020	0.000	0.000	0.000	0.000
319	A	320	VAL	0	-0.026	-0.007	41.799	-0.140	-0.140	0.000	0.000	0.000	0.000
320	A	321	ALA	0	0.023	0.009	41.762	0.131	0.131	0.000	0.000	0.000	0.000
321	A	322	LEU	0	-0.020	0.010	43.703	-0.098	-0.098	0.000	0.000	0.000	0.000

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