FMO DATABASE

FMODB ID: ZY3JN

Calculation Name: 4JG5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4JG5

Chain ID: A

ChEMBL ID:

UniProt ID: A6LHQ6

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	336
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4848042.070915
FMO2-HF: Nuclear repulsion	4718777.369824
FMO2-HF: Total energy	-129264.701091
FMO2-MP2: Total energy	-129645.407636

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:29:PRO)

Summations of interaction energy for fragment #1(A:29:PRO)

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.
-6.636	-3.648	0.096	-1.095	-1.988	0.001

Interaction energy analysis for fragmet #1(A:29:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.013

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	31	GLU	-1	-0.916	-0.963	2.949	-4.817	-1.915	0.097	-1.077	-1.921	0.001
4	A	32	GLY	0	-0.009	-0.006	4.524	0.410	0.496	-0.001	-0.018	-0.067	0.000
5	A	33	ALA	0	0.006	0.031	7.695	0.364	0.364	0.000	0.000	0.000	0.000
6	A	34	LYS	1	0.796	0.881	9.494	0.724	0.724	0.000	0.000	0.000	0.000
7	A	35	LEU	0	-0.006	0.000	12.066	0.083	0.083	0.000	0.000	0.000	0.000
8	A	36	SER	0	-0.020	0.011	15.579	0.002	0.002	0.000	0.000	0.000	0.000
9	A	37	VAL	0	0.005	-0.012	18.647	0.018	0.018	0.000	0.000	0.000	0.000
10	A	38	ALA	0	-0.008	0.015	21.723	0.009	0.009	0.000	0.000	0.000	0.000
11	A	39	VAL	0	-0.003	-0.009	24.938	0.004	0.004	0.000	0.000	0.000	0.000
12	A	40	LYS	1	0.911	0.933	27.587	0.129	0.129	0.000	0.000	0.000	0.000
13	A	41	ALA	0	0.038	0.037	31.324	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	42	SER	0	-0.062	-0.047	33.393	0.002	0.002	0.000	0.000	0.000	0.000
15	A	43	GLY	0	0.011	0.014	35.763	0.004	0.004	0.000	0.000	0.000	0.000
16	A	44	THR	0	0.013	0.001	39.352	0.001	0.001	0.000	0.000	0.000	0.000
17	A	45	ALA	0	0.068	0.033	40.509	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	46	THR	0	-0.013	-0.012	41.338	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	47	LYS	1	0.888	0.949	37.651	0.106	0.106	0.000	0.000	0.000	0.000
20	A	48	ALA	0	0.011	-0.002	42.311	0.001	0.001	0.000	0.000	0.000	0.000
21	A	49	TYR	0	0.005	0.007	45.775	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	50	ASN	0	0.010	-0.025	47.889	0.005	0.005	0.000	0.000	0.000	0.000
23	A	51	PRO	0	0.013	0.011	48.594	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	52	ASN	0	-0.007	0.012	50.441	0.002	0.002	0.000	0.000	0.000	0.000
25	A	53	ASP	-1	-0.811	-0.905	46.318	-0.064	-0.064	0.000	0.000	0.000	0.000
26	A	54	VAL	0	-0.048	-0.012	45.786	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	55	ASN	0	-0.051	-0.016	45.456	0.006	0.006	0.000	0.000	0.000	0.000
28	A	56	GLU	-1	-0.810	-0.892	39.519	-0.091	-0.091	0.000	0.000	0.000	0.000
29	A	57	LEU	0	-0.014	0.002	43.432	0.002	0.002	0.000	0.000	0.000	0.000
30	A	58	GLU	-1	-0.843	-0.904	41.068	-0.082	-0.082	0.000	0.000	0.000	0.000
31	A	59	GLY	0	0.064	0.024	38.460	0.003	0.003	0.000	0.000	0.000	0.000
32	A	60	GLU	-1	-0.715	-0.812	37.219	-0.076	-0.076	0.000	0.000	0.000	0.000
33	A	61	ALA	0	0.009	0.018	35.824	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	62	TYR	0	-0.087	-0.047	34.026	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	63	ILE	0	-0.042	-0.016	27.938	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	64	ASN	0	-0.017	-0.032	29.594	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	65	ASN	0	-0.029	-0.009	24.651	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	66	LEU	0	0.033	0.033	23.007	0.008	0.008	0.000	0.000	0.000	0.000
39	A	67	ALA	0	0.000	-0.014	20.554	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	68	VAL	0	0.005	0.012	17.524	0.014	0.014	0.000	0.000	0.000	0.000
41	A	69	VAL	0	0.010	0.005	17.041	-0.030	-0.030	0.000	0.000	0.000	0.000
42	A	70	VAL	0	0.013	0.010	14.109	0.021	0.021	0.000	0.000	0.000	0.000
43	A	71	PHE	0	0.042	0.016	14.550	-0.024	-0.024	0.000	0.000	0.000	0.000
44	A	72	ASN	0	0.091	0.036	14.521	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	73	GLU	-1	-0.813	-0.908	16.009	-0.166	-0.166	0.000	0.000	0.000	0.000
46	A	74	THR	0	-0.037	-0.043	19.319	0.008	0.008	0.000	0.000	0.000	0.000
47	A	75	GLY	0	0.026	0.016	19.032	0.017	0.017	0.000	0.000	0.000	0.000
48	A	76	THR	0	-0.039	-0.005	17.699	0.010	0.010	0.000	0.000	0.000	0.000
49	A	77	GLU	-1	-0.841	-0.906	10.821	-0.309	-0.309	0.000	0.000	0.000	0.000
50	A	78	LEU	0	-0.007	0.009	12.826	-0.020	-0.020	0.000	0.000	0.000	0.000
51	A	79	LEU	0	-0.055	-0.037	10.341	-0.025	-0.025	0.000	0.000	0.000	0.000
52	A	80	GLY	0	0.034	0.020	9.728	-0.207	-0.207	0.000	0.000	0.000	0.000
53	A	81	TYR	0	-0.009	-0.010	11.891	0.097	0.097	0.000	0.000	0.000	0.000
54	A	82	LYS	1	0.822	0.914	13.518	0.354	0.354	0.000	0.000	0.000	0.000
55	A	83	TRP	0	-0.016	0.002	16.047	0.028	0.028	0.000	0.000	0.000	0.000
56	A	84	GLU	-1	-0.844	-0.925	18.917	-0.330	-0.330	0.000	0.000	0.000	0.000
57	A	85	ALA	0	0.002	0.002	21.175	0.012	0.012	0.000	0.000	0.000	0.000
58	A	86	LEU	0	-0.021	-0.016	23.865	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	87	SER	0	-0.032	-0.025	26.833	0.016	0.016	0.000	0.000	0.000	0.000
60	A	88	GLY	0	-0.009	-0.010	30.092	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	89	ALA	0	0.002	0.019	29.255	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	90	GLU	-1	-0.829	-0.935	31.320	-0.091	-0.091	0.000	0.000	0.000	0.000
63	A	91	HIS	0	-0.051	-0.009	33.870	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	92	SER	0	-0.057	-0.038	30.850	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	93	ALA	0	-0.023	-0.004	26.948	0.004	0.004	0.000	0.000	0.000	0.000
66	A	94	ILE	0	0.024	0.004	22.216	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	95	ILE	0	-0.028	0.008	18.744	0.009	0.009	0.000	0.000	0.000	0.000
68	A	96	ALA	0	0.030	0.006	18.405	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	97	ASP	-1	-0.827	-0.912	13.312	-0.625	-0.625	0.000	0.000	0.000	0.000
70	A	98	VAL	0	-0.015	-0.007	13.129	-0.037	-0.037	0.000	0.000	0.000	0.000
71	A	99	PRO	0	0.030	0.017	8.266	-0.022	-0.022	0.000	0.000	0.000	0.000
72	A	100	THR	0	-0.043	-0.030	9.592	0.221	0.221	0.000	0.000	0.000	0.000
73	A	101	THR	0	0.009	-0.010	5.398	0.011	0.011	0.000	0.000	0.000	0.000
74	A	102	LYS	1	0.809	0.891	6.690	0.314	0.314	0.000	0.000	0.000	0.000
75	A	103	ALA	0	0.066	0.054	9.242	0.044	0.044	0.000	0.000	0.000	0.000
76	A	104	VAL	0	-0.038	-0.032	12.255	0.107	0.107	0.000	0.000	0.000	0.000
77	A	105	ARG	1	0.787	0.891	14.708	0.193	0.193	0.000	0.000	0.000	0.000
78	A	106	ALA	0	-0.008	0.000	15.902	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	107	ARG	1	0.853	0.938	17.745	0.208	0.208	0.000	0.000	0.000	0.000
80	A	108	ILE	0	0.007	-0.004	18.005	-0.021	-0.021	0.000	0.000	0.000	0.000
81	A	109	ILE	0	-0.026	-0.004	20.287	0.029	0.029	0.000	0.000	0.000	0.000
82	A	110	VAL	0	0.023	0.019	21.305	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	111	LEU	0	-0.013	-0.022	23.118	0.023	0.023	0.000	0.000	0.000	0.000
84	A	112	ALA	0	0.052	0.022	24.850	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	113	ASN	0	-0.037	-0.020	27.480	0.006	0.006	0.000	0.000	0.000	0.000
86	A	114	VAL	0	0.028	0.020	24.383	0.010	0.010	0.000	0.000	0.000	0.000
87	A	115	PRO	0	0.001	-0.012	25.952	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	116	ARG	1	0.874	0.919	21.644	0.092	0.092	0.000	0.000	0.000	0.000
89	A	117	ASP	-1	-0.831	-0.901	21.124	-0.115	-0.115	0.000	0.000	0.000	0.000
90	A	118	LEU	0	-0.030	0.002	21.624	0.004	0.004	0.000	0.000	0.000	0.000
91	A	119	LEU	0	0.047	0.002	18.108	0.006	0.006	0.000	0.000	0.000	0.000
92	A	120	SER	0	-0.051	-0.019	16.744	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	121	THR	0	-0.008	0.002	17.395	0.013	0.013	0.000	0.000	0.000	0.000
94	A	122	VAL	0	-0.034	0.012	17.807	0.019	0.019	0.000	0.000	0.000	0.000
95	A	123	SER	0	-0.017	-0.001	16.980	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	124	THR	0	-0.013	-0.015	17.092	-0.019	-0.019	0.000	0.000	0.000	0.000
97	A	125	TYR	0	-0.034	-0.060	19.737	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	126	ASP	-1	-0.864	-0.937	21.747	-0.098	-0.098	0.000	0.000	0.000	0.000
99	A	127	GLU	-1	-0.835	-0.888	22.340	-0.091	-0.091	0.000	0.000	0.000	0.000
100	A	128	PHE	0	0.035	0.013	21.803	0.002	0.002	0.000	0.000	0.000	0.000
101	A	129	GLN	0	-0.021	-0.021	23.913	0.008	0.008	0.000	0.000	0.000	0.000
102	A	130	THR	0	-0.095	-0.044	27.065	0.009	0.009	0.000	0.000	0.000	0.000
103	A	131	ARG	1	0.744	0.844	22.010	0.112	0.112	0.000	0.000	0.000	0.000
104	A	132	LEU	0	0.005	-0.009	28.566	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	133	VAL	0	-0.028	-0.011	31.118	0.000	0.000	0.000	0.000	0.000	0.000
106	A	134	ASP	-1	-0.803	-0.876	32.652	-0.049	-0.049	0.000	0.000	0.000	0.000
107	A	135	LEU	0	0.025	0.009	35.770	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	136	SER	0	-0.046	-0.036	37.685	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	137	SER	0	-0.068	-0.038	33.281	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	138	GLN	0	-0.035	-0.024	33.387	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	139	SER	0	0.004	-0.005	37.175	0.005	0.005	0.000	0.000	0.000	0.000
112	A	140	GLN	0	0.004	-0.016	38.659	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	141	THR	0	0.020	0.014	37.248	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	142	ASN	0	-0.063	-0.025	32.266	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	143	LEU	0	0.034	0.038	34.461	0.004	0.004	0.000	0.000	0.000	0.000
116	A	144	THR	0	-0.012	-0.006	29.718	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	145	MET	0	-0.045	-0.016	30.364	0.006	0.006	0.000	0.000	0.000	0.000
118	A	146	SER	0	-0.019	-0.037	27.908	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	147	SER	0	0.026	0.025	25.892	0.004	0.004	0.000	0.000	0.000	0.000
120	A	148	GLN	0	-0.058	-0.015	27.777	0.008	0.008	0.000	0.000	0.000	0.000
121	A	149	VAL	0	-0.021	-0.005	23.830	-0.016	-0.016	0.000	0.000	0.000	0.000
122	A	150	ILE	0	0.005	0.012	23.054	0.010	0.010	0.000	0.000	0.000	0.000
123	A	151	VAL	0	-0.001	0.003	22.421	-0.018	-0.018	0.000	0.000	0.000	0.000
124	A	152	THR	0	-0.022	-0.015	19.557	0.012	0.012	0.000	0.000	0.000	0.000
125	A	153	LYS	1	0.825	0.903	22.236	0.208	0.208	0.000	0.000	0.000	0.000
126	A	154	SER	0	-0.019	-0.023	21.459	0.015	0.015	0.000	0.000	0.000	0.000
127	A	155	ALA	0	-0.067	-0.032	16.465	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	156	LEU	0	0.006	0.008	14.210	0.020	0.020	0.000	0.000	0.000	0.000
129	A	157	SER	0	-0.013	-0.025	14.908	-0.019	-0.019	0.000	0.000	0.000	0.000
130	A	158	GLU	-1	-0.962	-1.002	10.229	-0.886	-0.886	0.000	0.000	0.000	0.000
131	A	159	GLU	-1	-0.953	-0.967	10.576	-0.857	-0.857	0.000	0.000	0.000	0.000
132	A	160	ASP	-1	-0.871	-0.908	12.837	-0.618	-0.618	0.000	0.000	0.000	0.000
133	A	161	ASN	0	-0.036	0.007	14.042	0.147	0.147	0.000	0.000	0.000	0.000
134	A	162	TYR	0	-0.030	-0.054	17.205	0.010	0.010	0.000	0.000	0.000	0.000
135	A	163	LEU	0	0.016	0.004	20.378	0.014	0.014	0.000	0.000	0.000	0.000
136	A	164	GLY	0	0.025	0.022	22.915	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	165	TYR	0	0.012	-0.003	22.155	0.006	0.006	0.000	0.000	0.000	0.000
138	A	166	THR	0	0.028	0.005	26.529	0.001	0.001	0.000	0.000	0.000	0.000
139	A	167	ASP	-1	-0.953	-0.977	29.079	-0.170	-0.170	0.000	0.000	0.000	0.000
140	A	168	LEU	0	-0.027	-0.004	23.300	0.001	0.001	0.000	0.000	0.000	0.000
141	A	169	GLY	0	-0.012	-0.002	27.350	0.000	0.000	0.000	0.000	0.000	0.000
142	A	170	ASP	-1	-0.905	-0.969	27.736	-0.201	-0.201	0.000	0.000	0.000	0.000
143	A	171	GLN	0	-0.054	-0.021	23.714	-0.016	-0.016	0.000	0.000	0.000	0.000
144	A	172	ASN	0	-0.075	-0.035	22.663	-0.045	-0.045	0.000	0.000	0.000	0.000
145	A	173	VAL	0	0.063	0.014	19.271	0.008	0.008	0.000	0.000	0.000	0.000
146	A	174	ASP	-1	-0.777	-0.872	22.330	-0.225	-0.225	0.000	0.000	0.000	0.000
147	A	175	GLY	0	0.059	0.039	25.347	0.019	0.019	0.000	0.000	0.000	0.000
148	A	176	ILE	0	-0.066	-0.023	24.990	0.017	0.017	0.000	0.000	0.000	0.000
149	A	177	SER	0	0.020	0.008	26.386	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	178	ASP	-1	-0.941	-0.964	28.693	-0.149	-0.149	0.000	0.000	0.000	0.000
151	A	179	PRO	0	-0.064	-0.035	28.151	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	180	ILE	0	0.002	-0.004	24.569	0.010	0.010	0.000	0.000	0.000	0.000
153	A	181	LEU	0	-0.004	-0.005	27.933	0.005	0.005	0.000	0.000	0.000	0.000
154	A	182	LEU	0	-0.031	-0.016	26.665	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	183	THR	0	0.036	0.016	30.641	0.009	0.009	0.000	0.000	0.000	0.000
156	A	184	ARG	1	0.799	0.890	32.976	0.091	0.091	0.000	0.000	0.000	0.000
157	A	185	VAL	0	0.005	0.007	32.525	0.002	0.002	0.000	0.000	0.000	0.000
158	A	186	ALA	0	0.015	0.002	35.474	0.005	0.005	0.000	0.000	0.000	0.000
159	A	187	ALA	0	-0.018	0.004	38.612	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	188	ARG	1	0.755	0.839	42.117	0.064	0.064	0.000	0.000	0.000	0.000
161	A	189	ILE	0	-0.020	-0.003	44.819	0.001	0.001	0.000	0.000	0.000	0.000
162	A	190	ASP	-1	-0.739	-0.852	48.443	-0.055	-0.055	0.000	0.000	0.000	0.000
163	A	191	LEU	0	-0.020	-0.014	51.061	0.001	0.001	0.000	0.000	0.000	0.000
164	A	192	VAL	0	-0.021	-0.019	54.075	0.000	0.000	0.000	0.000	0.000	0.000
165	A	193	ASN	0	-0.007	-0.010	56.389	0.001	0.001	0.000	0.000	0.000	0.000
166	A	194	ILE	0	0.050	0.033	59.716	0.000	0.000	0.000	0.000	0.000	0.000
167	A	195	SER	0	-0.044	-0.022	62.588	0.000	0.000	0.000	0.000	0.000	0.000
168	A	196	THR	0	-0.010	-0.023	66.261	0.000	0.000	0.000	0.000	0.000	0.000
169	A	197	ARG	1	0.856	0.926	65.517	0.029	0.029	0.000	0.000	0.000	0.000
170	A	198	PHE	0	0.031	0.017	71.126	0.000	0.000	0.000	0.000	0.000	0.000
171	A	199	ALA	0	-0.008	0.014	74.949	0.001	0.001	0.000	0.000	0.000	0.000
172	A	200	GLY	0	-0.030	-0.018	77.444	0.000	0.000	0.000	0.000	0.000	0.000
173	A	201	THR	0	0.005	0.001	75.478	0.000	0.000	0.000	0.000	0.000	0.000
174	A	202	PRO	0	-0.034	-0.037	78.602	0.000	0.000	0.000	0.000	0.000	0.000
175	A	203	PHE	0	-0.007	0.000	75.726	0.001	0.001	0.000	0.000	0.000	0.000
176	A	204	ALA	0	-0.024	-0.001	76.862	0.000	0.000	0.000	0.000	0.000	0.000
177	A	205	GLY	0	-0.028	-0.017	77.505	0.001	0.001	0.000	0.000	0.000	0.000
178	A	206	ARG	1	0.822	0.918	75.836	0.019	0.019	0.000	0.000	0.000	0.000
179	A	207	GLU	-1	-0.835	-0.915	71.874	-0.023	-0.023	0.000	0.000	0.000	0.000
180	A	208	VAL	0	-0.004	-0.003	67.033	0.001	0.001	0.000	0.000	0.000	0.000
181	A	209	ARG	1	0.830	0.905	66.445	0.021	0.021	0.000	0.000	0.000	0.000
182	A	210	ILE	0	0.003	-0.004	60.848	0.000	0.000	0.000	0.000	0.000	0.000
183	A	211	ASP	-1	-0.794	-0.869	62.977	-0.023	-0.023	0.000	0.000	0.000	0.000
184	A	212	ALA	0	-0.002	-0.013	57.788	0.000	0.000	0.000	0.000	0.000	0.000
185	A	213	VAL	0	-0.026	-0.004	54.537	0.000	0.000	0.000	0.000	0.000	0.000
186	A	214	GLY	0	0.085	0.049	52.663	0.000	0.000	0.000	0.000	0.000	0.000
187	A	215	ILE	0	-0.029	-0.012	48.408	0.000	0.000	0.000	0.000	0.000	0.000
188	A	216	TYR	0	0.023	0.002	50.822	0.001	0.001	0.000	0.000	0.000	0.000
189	A	217	ASN	0	0.037	0.000	49.284	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	218	MET	0	0.004	0.026	45.028	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	219	LYS	1	0.874	0.953	41.182	0.051	0.051	0.000	0.000	0.000	0.000
192	A	220	THR	0	0.023	-0.003	40.508	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	221	LYS	1	0.859	0.920	35.970	0.052	0.052	0.000	0.000	0.000	0.000
194	A	222	SER	0	0.003	-0.009	34.412	0.002	0.002	0.000	0.000	0.000	0.000
195	A	223	TYR	0	0.031	0.035	31.051	0.000	0.000	0.000	0.000	0.000	0.000
196	A	224	TYR	0	0.001	-0.007	27.854	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	225	PHE	0	0.006	0.020	25.436	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	226	SER	0	0.027	0.023	29.604	0.008	0.008	0.000	0.000	0.000	0.000
199	A	227	GLU	-1	-0.844	-0.901	27.845	-0.132	-0.132	0.000	0.000	0.000	0.000
200	A	228	ALA	0	0.017	0.012	29.641	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	229	ASP	-1	-0.847	-0.942	32.293	-0.127	-0.127	0.000	0.000	0.000	0.000
202	A	230	TRP	0	-0.073	-0.028	33.120	0.005	0.005	0.000	0.000	0.000	0.000
203	A	231	GLY	0	-0.010	0.005	34.254	0.008	0.008	0.000	0.000	0.000	0.000
204	A	232	GLU	-1	-0.830	-0.907	35.564	-0.069	-0.069	0.000	0.000	0.000	0.000
205	A	233	THR	0	-0.018	-0.016	32.823	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	234	GLU	-1	-0.798	-0.882	35.272	-0.055	-0.055	0.000	0.000	0.000	0.000
207	A	235	ALA	0	0.021	0.028	36.039	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	236	PRO	0	0.017	-0.005	36.701	0.003	0.003	0.000	0.000	0.000	0.000
209	A	237	ASP	-1	-0.911	-0.961	37.538	-0.048	-0.048	0.000	0.000	0.000	0.000
210	A	238	ALA	0	0.000	-0.003	40.518	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	239	VAL	0	-0.037	0.010	43.828	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	240	ARG	1	0.898	0.943	42.159	0.041	0.041	0.000	0.000	0.000	0.000
213	A	241	ASN	0	0.024	0.016	47.370	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	242	SER	0	-0.036	-0.029	48.342	0.000	0.000	0.000	0.000	0.000	0.000
215	A	243	GLU	-1	-0.948	-0.964	48.849	-0.030	-0.030	0.000	0.000	0.000	0.000
216	A	244	ASP	-1	-0.948	-0.974	51.080	-0.031	-0.031	0.000	0.000	0.000	0.000
217	A	245	THR	0	-0.030	-0.015	52.381	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	246	SER	0	-0.022	-0.028	54.548	0.000	0.000	0.000	0.000	0.000	0.000
219	A	247	PHE	0	-0.010	-0.016	55.822	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	248	GLU	-1	-0.948	-0.959	60.098	-0.026	-0.026	0.000	0.000	0.000	0.000
221	A	249	ASP	-1	-0.946	-0.976	63.420	-0.022	-0.022	0.000	0.000	0.000	0.000
222	A	250	LEU	0	-0.051	-0.016	60.427	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	251	LEU	0	-0.040	-0.019	64.497	0.001	0.001	0.000	0.000	0.000	0.000
224	A	252	VAL	0	-0.016	0.007	65.944	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	253	ASN	0	-0.018	-0.022	68.109	0.000	0.000	0.000	0.000	0.000	0.000
226	A	254	ASP	-1	-0.792	-0.885	69.852	-0.025	-0.025	0.000	0.000	0.000	0.000
227	A	255	GLY	0	-0.007	-0.011	70.239	0.000	0.000	0.000	0.000	0.000	0.000
228	A	256	THR	0	-0.031	0.001	65.330	0.000	0.000	0.000	0.000	0.000	0.000
229	A	257	SER	0	-0.024	-0.024	64.206	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	258	ILE	0	-0.026	-0.009	59.513	0.000	0.000	0.000	0.000	0.000	0.000
231	A	259	SER	0	-0.010	-0.010	59.427	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	260	ASN	0	0.001	-0.012	56.875	0.000	0.000	0.000	0.000	0.000	0.000
233	A	261	THR	0	0.000	0.012	52.331	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	262	PRO	0	-0.047	-0.019	53.984	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	263	PHE	0	0.014	0.014	50.791	0.000	0.000	0.000	0.000	0.000	0.000
236	A	264	VAL	0	0.039	0.022	46.771	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	265	HIS	0	-0.038	-0.026	45.512	0.002	0.002	0.000	0.000	0.000	0.000
238	A	266	TYR	0	-0.016	-0.030	41.255	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	267	VAL	0	-0.006	-0.005	42.855	0.004	0.004	0.000	0.000	0.000	0.000
240	A	268	MET	0	-0.009	0.003	35.772	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	269	GLU	-1	-0.788	-0.893	38.692	-0.075	-0.075	0.000	0.000	0.000	0.000
242	A	270	ASN	0	-0.064	-0.049	41.092	0.001	0.001	0.000	0.000	0.000	0.000
243	A	271	MET	0	-0.071	-0.043	43.537	0.000	0.000	0.000	0.000	0.000	0.000
244	A	272	LYS	1	0.805	0.878	38.313	0.068	0.068	0.000	0.000	0.000	0.000
245	A	273	SER	0	-0.018	-0.013	44.769	0.002	0.002	0.000	0.000	0.000	0.000
246	A	274	ASP	-1	-0.942	-0.964	46.305	-0.035	-0.035	0.000	0.000	0.000	0.000
247	A	275	ASP	-1	-0.911	-0.940	47.822	-0.036	-0.036	0.000	0.000	0.000	0.000
248	A	276	HIS	1	0.894	0.950	48.683	0.039	0.039	0.000	0.000	0.000	0.000
249	A	277	THR	0	0.025	0.006	47.393	0.001	0.001	0.000	0.000	0.000	0.000
250	A	278	MET	0	-0.054	-0.031	49.751	0.000	0.000	0.000	0.000	0.000	0.000
251	A	279	ILE	0	-0.011	0.011	52.633	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	280	ALA	0	0.027	0.005	54.696	0.001	0.001	0.000	0.000	0.000	0.000
253	A	281	VAL	0	0.013	-0.009	56.832	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	282	LYS	1	0.951	1.009	59.757	0.023	0.023	0.000	0.000	0.000	0.000
255	A	283	ALA	0	0.024	0.006	62.216	0.000	0.000	0.000	0.000	0.000	0.000
256	A	284	THR	0	-0.021	-0.027	65.298	0.001	0.001	0.000	0.000	0.000	0.000
257	A	285	LEU	0	-0.021	0.025	68.887	0.000	0.000	0.000	0.000	0.000	0.000
258	A	286	ARG	1	0.900	0.930	71.261	0.020	0.020	0.000	0.000	0.000	0.000
259	A	287	GLY	0	0.041	0.033	74.229	0.000	0.000	0.000	0.000	0.000	0.000
260	A	288	ASN	0	0.018	0.006	77.863	0.000	0.000	0.000	0.000	0.000	0.000
261	A	289	SER	0	-0.079	-0.040	81.247	0.001	0.001	0.000	0.000	0.000	0.000
262	A	290	SER	0	0.010	0.015	83.779	0.001	0.001	0.000	0.000	0.000	0.000
263	A	291	TYR	0	-0.054	-0.044	79.800	0.000	0.000	0.000	0.000	0.000	0.000
264	A	292	GLN	0	-0.044	-0.039	77.619	0.000	0.000	0.000	0.000	0.000	0.000
265	A	293	ASP	-1	-0.800	-0.897	73.015	-0.019	-0.019	0.000	0.000	0.000	0.000
266	A	294	HIS	0	-0.007	0.009	72.305	0.000	0.000	0.000	0.000	0.000	0.000
267	A	295	THR	0	-0.017	-0.031	66.556	0.000	0.000	0.000	0.000	0.000	0.000
268	A	296	LYS	1	0.812	0.897	66.365	0.023	0.023	0.000	0.000	0.000	0.000
269	A	297	ILE	0	-0.006	0.003	59.919	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	298	PHE	0	-0.009	0.000	61.876	0.000	0.000	0.000	0.000	0.000	0.000
271	A	299	THR	0	0.002	-0.012	57.332	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	300	ALA	0	0.034	0.018	57.223	0.001	0.001	0.000	0.000	0.000	0.000
273	A	301	VAL	0	-0.019	-0.005	52.798	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	302	ILE	0	0.018	0.009	50.591	0.000	0.000	0.000	0.000	0.000	0.000
275	A	303	ASN	0	-0.019	-0.025	49.082	0.000	0.000	0.000	0.000	0.000	0.000
276	A	304	ALA	0	0.026	0.014	52.112	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	305	GLY	0	0.015	0.009	54.400	0.000	0.000	0.000	0.000	0.000	0.000
278	A	306	GLY	0	0.037	0.023	51.738	0.000	0.000	0.000	0.000	0.000	0.000
279	A	307	LEU	0	-0.032	-0.024	48.960	0.000	0.000	0.000	0.000	0.000	0.000
280	A	308	GLN	0	-0.080	-0.042	52.678	0.000	0.000	0.000	0.000	0.000	0.000
281	A	309	ASN	0	-0.045	-0.019	54.932	0.002	0.002	0.000	0.000	0.000	0.000
282	A	310	GLY	0	-0.017	0.007	54.003	0.000	0.000	0.000	0.000	0.000	0.000
283	A	311	TYR	0	-0.012	0.002	49.466	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	312	ASP	-1	-0.815	-0.871	44.555	-0.068	-0.068	0.000	0.000	0.000	0.000
285	A	313	HIS	0	-0.004	-0.007	45.363	0.001	0.001	0.000	0.000	0.000	0.000
286	A	314	ASN	0	0.022	0.027	47.715	0.001	0.001	0.000	0.000	0.000	0.000
287	A	315	PHE	0	-0.025	-0.027	47.553	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	316	ILE	0	0.020	0.020	43.726	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	317	ARG	1	0.911	0.933	38.969	0.079	0.079	0.000	0.000	0.000	0.000
290	A	318	ARG	1	0.812	0.906	32.155	0.108	0.108	0.000	0.000	0.000	0.000
291	A	319	ASN	0	-0.029	-0.025	37.627	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	320	TYR	0	-0.045	-0.042	39.702	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	321	VAL	0	0.008	0.012	43.562	0.001	0.001	0.000	0.000	0.000	0.000
294	A	322	TYR	0	-0.020	-0.029	45.167	0.001	0.001	0.000	0.000	0.000	0.000
295	A	323	ARG	1	0.822	0.897	49.582	0.055	0.055	0.000	0.000	0.000	0.000
296	A	324	LEU	0	0.007	0.000	52.128	0.001	0.001	0.000	0.000	0.000	0.000
297	A	325	ARG	1	0.925	0.962	55.460	0.040	0.040	0.000	0.000	0.000	0.000
298	A	326	ILE	0	0.047	0.014	57.892	0.000	0.000	0.000	0.000	0.000	0.000
299	A	327	TYR	0	-0.059	-0.046	61.414	0.000	0.000	0.000	0.000	0.000	0.000
300	A	328	PHE	0	0.053	0.040	63.784	0.000	0.000	0.000	0.000	0.000	0.000
301	A	329	ASP	-1	-0.851	-0.946	67.824	-0.025	-0.025	0.000	0.000	0.000	0.000
302	A	330	GLY	0	-0.013	-0.021	71.075	0.000	0.000	0.000	0.000	0.000	0.000
303	A	331	GLU	-1	-0.923	-0.957	71.285	-0.021	-0.021	0.000	0.000	0.000	0.000
304	A	332	SER	0	-0.039	-0.004	68.736	0.000	0.000	0.000	0.000	0.000	0.000
305	A	333	PHE	0	-0.016	-0.016	67.920	0.000	0.000	0.000	0.000	0.000	0.000
306	A	334	ASP	-1	-0.848	-0.918	72.411	-0.018	-0.018	0.000	0.000	0.000	0.000
307	A	335	ASN	0	-0.045	-0.035	75.815	0.000	0.000	0.000	0.000	0.000	0.000
308	A	336	ILE	0	0.023	0.019	75.090	0.001	0.001	0.000	0.000	0.000	0.000
309	A	337	PRO	0	0.012	0.000	79.459	0.000	0.000	0.000	0.000	0.000	0.000
310	A	338	VAL	0	0.022	0.017	82.112	0.000	0.000	0.000	0.000	0.000	0.000
311	A	339	THR	0	-0.021	-0.011	82.111	0.000	0.000	0.000	0.000	0.000	0.000
312	A	340	PRO	0	-0.027	0.002	84.051	0.000	0.000	0.000	0.000	0.000	0.000
313	A	348	PRO	0	-0.011	-0.026	70.172	0.000	0.000	0.000	0.000	0.000	0.000
314	A	349	GLU	-1	-0.958	-0.972	65.183	-0.017	-0.017	0.000	0.000	0.000	0.000
315	A	350	PRO	0	-0.055	-0.035	64.608	0.000	0.000	0.000	0.000	0.000	0.000
316	A	351	GLU	-1	-0.884	-0.934	64.958	-0.019	-0.019	0.000	0.000	0.000	0.000
317	A	352	VAL	0	-0.025	-0.017	60.389	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	353	ASP	-1	-0.809	-0.882	63.699	-0.023	-0.023	0.000	0.000	0.000	0.000
319	A	354	THR	0	-0.005	-0.011	59.967	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	355	ASN	0	-0.112	-0.055	61.239	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	356	LEU	0	0.024	0.027	59.912	0.000	0.000	0.000	0.000	0.000	0.000
322	A	357	ASN	0	0.026	0.017	61.713	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	358	ILE	0	0.007	-0.012	56.178	0.000	0.000	0.000	0.000	0.000	0.000
324	A	359	ALA	0	-0.064	-0.023	59.122	0.000	0.000	0.000	0.000	0.000	0.000
325	A	360	VAL	0	-0.009	-0.012	52.453	0.000	0.000	0.000	0.000	0.000	0.000
326	A	361	GLN	0	-0.019	0.007	53.218	0.001	0.001	0.000	0.000	0.000	0.000
327	A	362	VAL	0	0.002	0.013	47.853	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	363	VAL	0	-0.067	-0.034	48.042	0.000	0.000	0.000	0.000	0.000	0.000
329	A	364	GLY	0	0.027	0.008	44.675	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	365	TRP	0	-0.005	-0.018	40.598	0.002	0.002	0.000	0.000	0.000	0.000
331	A	366	GLY	0	-0.001	0.000	40.952	-0.005	-0.005	0.000	0.000	0.000	0.000
332	A	367	PRO	0	0.028	0.026	39.493	0.004	0.004	0.000	0.000	0.000	0.000
333	A	368	VAL	0	0.020	0.000	42.430	0.002	0.002	0.000	0.000	0.000	0.000
334	A	369	MET	0	-0.082	-0.048	42.865	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	370	GLN	0	0.071	0.041	36.591	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	371	HIS	0	0.020	0.016	36.018	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:29:PRO)