FMO DATABASE

FMODB ID: 17KLZ

Calculation Name: 1B04-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1B04

Chain ID: A

ChEMBL ID:

UniProt ID: O87703

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	312
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4584946.207017
FMO2-HF: Nuclear repulsion	4462673.354055
FMO2-HF: Total energy	-122272.852963
FMO2-MP2: Total energy	-122634.312431

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.
38.362	14.021	59.734	-20.798	-14.593	0.128

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 : -0.813 / q_NPA : -0.871

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	GLN	0	-0.001	-0.018	3.551	-8.214	-5.434	-0.002	-1.274	-1.504	0.005
4	A	5	GLN	0	-0.035	-0.028	2.546	-10.931	-9.561	0.464	-0.641	-1.192	0.002
5	A	6	ALA	0	-0.004	0.022	3.679	-4.878	-3.398	0.011	-0.799	-0.692	0.002
6	A	7	GLU	-1	-0.923	-0.962	4.974	22.017	22.181	-0.001	-0.009	-0.153	0.000
7	A	8	ARG	1	0.914	0.963	7.439	-26.629	-26.629	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.885	0.928	6.977	-31.106	-31.106	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.066	0.016	8.682	-2.524	-2.524	0.000	0.000	0.000	0.000
10	A	11	ALA	0	-0.048	-0.014	10.600	-2.848	-2.848	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.848	-0.914	11.604	23.090	23.090	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.018	-0.003	10.037	-1.615	-1.615	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.956	0.987	12.628	-23.915	-23.915	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.957	-0.973	16.376	15.359	15.359	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.016	-0.009	15.832	-1.243	-1.243	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.001	-0.003	15.489	-1.062	-1.062	0.000	0.000	0.000	0.000
17	A	18	ASN	0	-0.010	-0.015	19.367	-1.003	-1.003	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.891	0.953	21.754	-14.800	-14.800	0.000	0.000	0.000	0.000
19	A	20	TYR	0	0.032	0.003	19.450	-0.796	-0.796	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.007	0.018	23.549	-0.395	-0.395	0.000	0.000	0.000	0.000
21	A	22	TYR	0	0.006	-0.006	25.013	-0.711	-0.711	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.917	-0.972	26.865	11.433	11.433	0.000	0.000	0.000	0.000
23	A	24	TYR	0	-0.046	-0.005	23.980	-0.488	-0.488	0.000	0.000	0.000	0.000
24	A	25	TYR	0	0.017	0.010	25.036	-0.465	-0.465	0.000	0.000	0.000	0.000
25	A	26	VAL	0	-0.013	-0.007	29.785	-0.341	-0.341	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.084	-0.051	31.726	-0.358	-0.358	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.898	-0.923	32.464	9.188	9.188	0.000	0.000	0.000	0.000
28	A	29	ARG	1	0.857	0.924	30.617	-10.368	-10.368	0.000	0.000	0.000	0.000
29	A	30	PRO	0	0.004	-0.027	30.449	0.431	0.431	0.000	0.000	0.000	0.000
30	A	31	SER	0	0.045	0.013	28.088	-0.155	-0.155	0.000	0.000	0.000	0.000
31	A	32	VAL	0	-0.050	0.007	28.734	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	33	PRO	0	-0.016	-0.046	27.292	0.364	0.364	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.808	-0.873	23.983	12.761	12.761	0.000	0.000	0.000	0.000
34	A	35	ALA	0	-0.021	-0.026	22.026	0.672	0.672	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.899	-0.947	17.662	18.296	18.296	0.000	0.000	0.000	0.000
36	A	37	TYR	0	0.002	0.009	18.157	1.068	1.068	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.817	-0.929	18.311	15.856	15.856	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.813	0.906	14.833	-16.840	-16.840	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.018	0.009	14.125	1.824	1.824	0.000	0.000	0.000	0.000
40	A	41	MET	0	-0.004	-0.002	13.866	1.627	1.627	0.000	0.000	0.000	0.000
41	A	42	GLN	0	-0.044	-0.026	14.037	1.570	1.570	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.882	-0.938	9.366	29.726	29.726	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.008	-0.008	9.405	3.287	3.287	0.000	0.000	0.000	0.000
44	A	45	ILE	0	-0.040	-0.018	10.343	2.146	2.146	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.045	0.025	8.465	0.510	0.510	0.000	0.000	0.000	0.000
46	A	47	ILE	0	-0.074	-0.030	5.254	4.869	4.869	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.801	-0.900	6.977	25.199	25.199	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.937	-0.975	9.469	25.869	25.869	0.000	0.000	0.000	0.000
49	A	50	GLN	0	-0.088	-0.041	1.614	-10.094	-36.341	38.865	-7.930	-4.688	0.046
50	A	51	TYR	0	-0.092	-0.087	1.708	-27.080	-30.968	20.397	-10.145	-6.364	0.073
51	A	52	PRO	0	0.046	0.044	7.853	-2.124	-2.124	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.889	-0.946	9.404	28.800	28.800	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.006	-0.024	7.568	-0.592	-0.592	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.917	0.991	11.816	-19.980	-19.980	0.000	0.000	0.000	0.000
55	A	56	THR	0	-0.015	-0.009	14.032	-1.550	-1.550	0.000	0.000	0.000	0.000
56	A	57	SER	0	0.040	0.006	16.991	0.154	0.154	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.805	-0.924	20.472	13.327	13.327	0.000	0.000	0.000	0.000
58	A	59	SER	0	-0.073	-0.034	15.003	-0.129	-0.129	0.000	0.000	0.000	0.000
59	A	60	PRO	0	0.038	0.017	16.809	-0.595	-0.595	0.000	0.000	0.000	0.000
60	A	61	THR	0	0.024	-0.021	14.373	-1.113	-1.113	0.000	0.000	0.000	0.000
61	A	62	GLN	0	-0.095	-0.067	17.521	-1.022	-1.022	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.784	0.881	20.497	-13.869	-13.869	0.000	0.000	0.000	0.000
63	A	64	ILE	0	-0.018	0.001	18.083	-0.556	-0.556	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.018	0.011	21.543	-0.617	-0.617	0.000	0.000	0.000	0.000
65	A	66	GLY	0	-0.039	-0.028	20.982	0.501	0.501	0.000	0.000	0.000	0.000
66	A	67	PRO	0	-0.024	-0.019	21.286	-0.230	-0.230	0.000	0.000	0.000	0.000
67	A	68	PRO	0	0.053	0.013	23.922	-0.114	-0.114	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.002	0.020	27.169	0.290	0.290	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.951	-0.977	29.746	9.920	9.920	0.000	0.000	0.000	0.000
70	A	71	ALA	0	-0.012	-0.017	32.679	-0.404	-0.404	0.000	0.000	0.000	0.000
71	A	72	PHE	0	0.029	0.016	32.594	0.302	0.302	0.000	0.000	0.000	0.000
72	A	73	ARG	1	0.942	0.986	32.700	-9.625	-9.625	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.940	0.958	36.346	-7.649	-7.649	0.000	0.000	0.000	0.000
74	A	75	VAL	0	-0.042	-0.026	36.030	0.100	0.100	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.024	0.014	38.988	-0.147	-0.147	0.000	0.000	0.000	0.000
76	A	77	HIS	0	-0.085	-0.066	35.925	-0.242	-0.242	0.000	0.000	0.000	0.000
77	A	78	ARG	1	1.047	1.055	36.168	-8.591	-8.591	0.000	0.000	0.000	0.000
78	A	79	VAL	0	0.045	0.031	41.305	0.009	0.009	0.000	0.000	0.000	0.000
79	A	80	PRO	0	0.032	0.024	44.311	0.085	0.085	0.000	0.000	0.000	0.000
80	A	81	MET	0	0.017	0.017	41.851	0.011	0.011	0.000	0.000	0.000	0.000
81	A	82	MET	0	-0.036	-0.007	46.435	-0.134	-0.134	0.000	0.000	0.000	0.000
82	A	83	SER	0	0.039	0.026	49.028	0.150	0.150	0.000	0.000	0.000	0.000
83	A	84	LEU	0	-0.031	-0.033	50.849	-0.093	-0.093	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.019	0.015	53.644	-0.024	-0.024	0.000	0.000	0.000	0.000
85	A	86	ASN	0	0.027	0.003	55.234	0.167	0.167	0.000	0.000	0.000	0.000
86	A	87	ALA	0	0.038	0.026	57.851	-0.097	-0.097	0.000	0.000	0.000	0.000
87	A	88	PHE	0	-0.016	-0.021	58.379	0.097	0.097	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.017	0.017	61.657	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.829	-0.901	64.015	4.943	4.943	0.000	0.000	0.000	0.000
90	A	91	GLY	0	-0.047	-0.047	65.079	-0.062	-0.062	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.785	-0.902	63.152	5.095	5.095	0.000	0.000	0.000	0.000
92	A	93	LEU	0	-0.022	-0.018	59.439	0.032	0.032	0.000	0.000	0.000	0.000
93	A	94	ARG	1	0.825	0.936	63.127	-4.889	-4.889	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.911	-0.947	66.318	4.808	4.808	0.000	0.000	0.000	0.000
95	A	96	PHE	0	-0.085	-0.044	58.069	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.724	-0.881	63.184	5.224	5.224	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.882	0.956	64.095	-4.783	-4.783	0.000	0.000	0.000	0.000
98	A	99	ARG	1	0.926	0.959	62.400	-5.270	-5.270	0.000	0.000	0.000	0.000
99	A	100	VAL	0	0.023	0.029	60.909	0.016	0.016	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.919	0.955	63.731	-4.892	-4.892	0.000	0.000	0.000	0.000
101	A	102	GLN	0	-0.076	-0.036	66.555	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.937	-0.978	64.609	5.030	5.030	0.000	0.000	0.000	0.000
103	A	104	VAL	0	-0.083	-0.025	61.283	0.037	0.037	0.000	0.000	0.000	0.000
104	A	105	GLY	0	-0.034	-0.008	64.288	0.015	0.015	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.959	-0.994	64.023	4.995	4.995	0.000	0.000	0.000	0.000
106	A	107	ALA	0	-0.033	-0.019	59.331	0.023	0.023	0.000	0.000	0.000	0.000
107	A	108	ALA	0	-0.007	0.019	56.655	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	109	TYR	0	0.009	-0.015	55.745	0.061	0.061	0.000	0.000	0.000	0.000
109	A	110	VAL	0	-0.032	-0.002	48.989	0.029	0.029	0.000	0.000	0.000	0.000
110	A	111	CYS	0	-0.043	-0.005	52.163	-0.067	-0.067	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.854	-0.944	45.892	7.234	7.234	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.027	0.011	46.184	-0.130	-0.130	0.000	0.000	0.000	0.000
113	A	114	ALA	0	-0.041	-0.022	46.958	0.157	0.157	0.000	0.000	0.000	0.000
114	A	115	ILE	0	-0.031	-0.009	41.982	-0.043	-0.043	0.000	0.000	0.000	0.000
115	A	116	ASP	-1	-0.849	-0.911	45.477	6.844	6.844	0.000	0.000	0.000	0.000
116	A	117	GLY	0	-0.033	-0.021	42.103	0.139	0.139	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.081	-0.037	38.004	-0.212	-0.212	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.049	0.034	40.189	0.161	0.161	0.000	0.000	0.000	0.000
119	A	120	VAL	0	-0.024	-0.021	36.052	0.001	0.001	0.000	0.000	0.000	0.000
120	A	121	SER	0	-0.016	-0.012	37.938	-0.063	-0.063	0.000	0.000	0.000	0.000
121	A	122	VAL	0	-0.010	0.008	32.723	0.206	0.206	0.000	0.000	0.000	0.000
122	A	123	ARG	1	0.929	0.947	33.183	-9.629	-9.629	0.000	0.000	0.000	0.000
123	A	124	TYR	0	-0.019	-0.029	28.923	0.131	0.131	0.000	0.000	0.000	0.000
124	A	125	GLU	-1	-0.947	-0.981	29.655	9.830	9.830	0.000	0.000	0.000	0.000
125	A	126	ASP	-1	-0.862	-0.911	27.534	11.432	11.432	0.000	0.000	0.000	0.000
126	A	127	GLY	0	-0.064	-0.050	27.329	0.434	0.434	0.000	0.000	0.000	0.000
127	A	128	TYR	0	-0.042	-0.021	20.788	0.391	0.391	0.000	0.000	0.000	0.000
128	A	129	PHE	0	-0.029	-0.006	26.393	-0.587	-0.587	0.000	0.000	0.000	0.000
129	A	130	VAL	0	0.008	0.020	26.589	0.324	0.324	0.000	0.000	0.000	0.000
130	A	131	GLN	0	-0.069	-0.067	28.603	-0.163	-0.163	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.005	-0.019	31.050	-0.090	-0.090	0.000	0.000	0.000	0.000
132	A	133	ALA	0	-0.005	-0.009	33.008	0.014	0.014	0.000	0.000	0.000	0.000
133	A	134	THR	0	-0.012	0.010	36.380	-0.158	-0.158	0.000	0.000	0.000	0.000
134	A	135	ARG	1	0.936	0.956	39.235	-6.974	-6.974	0.000	0.000	0.000	0.000
135	A	136	GLY	0	-0.005	-0.023	42.760	-0.058	-0.058	0.000	0.000	0.000	0.000
136	A	137	ASP	-1	-0.875	-0.929	44.143	6.814	6.814	0.000	0.000	0.000	0.000
137	A	138	GLY	0	-0.021	-0.014	46.091	-0.167	-0.167	0.000	0.000	0.000	0.000
138	A	139	THR	0	-0.104	-0.050	46.003	0.033	0.033	0.000	0.000	0.000	0.000
139	A	140	THR	0	-0.033	-0.021	42.414	0.140	0.140	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.052	0.040	40.993	-0.139	-0.139	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.980	-0.990	37.289	8.281	8.281	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.812	-0.903	32.086	10.244	10.244	0.000	0.000	0.000	0.000
143	A	144	ILE	0	0.001	-0.008	32.661	0.081	0.081	0.000	0.000	0.000	0.000
144	A	145	THR	0	-0.003	0.013	27.986	0.265	0.265	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.838	-0.933	24.302	13.278	13.278	0.000	0.000	0.000	0.000
146	A	147	ASN	0	-0.009	-0.028	27.028	0.555	0.555	0.000	0.000	0.000	0.000
147	A	148	LEU	0	-0.002	0.018	29.452	0.004	0.004	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.892	0.966	22.654	-13.846	-13.846	0.000	0.000	0.000	0.000
149	A	150	THR	0	-0.079	-0.035	25.121	0.343	0.343	0.000	0.000	0.000	0.000
150	A	151	ILE	0	-0.031	0.008	26.711	-0.027	-0.027	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.949	0.962	25.121	-11.781	-11.781	0.000	0.000	0.000	0.000
152	A	153	SER	0	-0.020	-0.008	27.648	0.237	0.237	0.000	0.000	0.000	0.000
153	A	154	LEU	0	-0.046	-0.002	29.493	-0.180	-0.180	0.000	0.000	0.000	0.000
154	A	155	PRO	0	0.055	0.034	27.248	0.568	0.568	0.000	0.000	0.000	0.000
155	A	156	LEU	0	0.009	0.019	22.001	-0.192	-0.192	0.000	0.000	0.000	0.000
156	A	157	ARG	1	0.941	0.969	21.887	-13.976	-13.976	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.076	-0.036	25.235	-0.032	-0.032	0.000	0.000	0.000	0.000
158	A	159	LYS	1	0.847	0.927	27.148	-10.260	-10.260	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.890	-0.938	28.841	10.457	10.457	0.000	0.000	0.000	0.000
160	A	161	PRO	0	-0.031	-0.012	27.455	0.045	0.045	0.000	0.000	0.000	0.000
161	A	162	VAL	0	0.004	0.006	29.347	-0.236	-0.236	0.000	0.000	0.000	0.000
162	A	163	SER	0	0.045	0.020	31.675	0.405	0.405	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.052	-0.016	33.822	-0.370	-0.370	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-0.833	-0.926	35.170	8.742	8.742	0.000	0.000	0.000	0.000
165	A	166	ALA	0	0.013	0.020	36.676	-0.242	-0.242	0.000	0.000	0.000	0.000
166	A	167	ARG	1	0.793	0.868	38.192	-7.759	-7.759	0.000	0.000	0.000	0.000
167	A	168	GLY	0	0.045	0.028	38.407	-0.038	-0.038	0.000	0.000	0.000	0.000
168	A	169	GLU	-1	-0.886	-0.933	39.381	7.570	7.570	0.000	0.000	0.000	0.000
169	A	170	ALA	0	0.008	0.026	36.681	0.157	0.157	0.000	0.000	0.000	0.000
170	A	171	PHE	0	0.000	-0.028	37.494	-0.280	-0.280	0.000	0.000	0.000	0.000
171	A	172	MET	0	0.014	0.023	36.368	0.203	0.203	0.000	0.000	0.000	0.000
172	A	173	PRO	0	0.026	0.017	36.677	-0.293	-0.293	0.000	0.000	0.000	0.000
173	A	174	LYS	1	0.972	0.988	39.710	-6.922	-6.922	0.000	0.000	0.000	0.000
174	A	175	ALA	0	-0.003	0.015	40.323	-0.072	-0.072	0.000	0.000	0.000	0.000
175	A	176	SER	0	-0.014	-0.050	35.856	0.290	0.290	0.000	0.000	0.000	0.000
176	A	177	PHE	0	0.035	0.027	38.107	0.071	0.071	0.000	0.000	0.000	0.000
177	A	178	LEU	0	-0.022	-0.005	40.705	-0.044	-0.044	0.000	0.000	0.000	0.000
178	A	179	ARG	1	0.984	0.992	36.294	-8.961	-8.961	0.000	0.000	0.000	0.000
179	A	180	LEU	0	0.020	0.011	36.230	-0.029	-0.029	0.000	0.000	0.000	0.000
180	A	181	ASN	0	0.042	0.016	38.558	0.083	0.083	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.885	-0.939	41.396	7.661	7.661	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.889	-0.939	35.546	9.111	9.111	0.000	0.000	0.000	0.000
183	A	184	ARG	1	0.830	0.939	38.552	-8.132	-8.132	0.000	0.000	0.000	0.000
184	A	185	LYS	1	1.026	1.023	41.037	-7.205	-7.205	0.000	0.000	0.000	0.000
185	A	186	ALA	0	-0.092	-0.055	40.487	-0.121	-0.121	0.000	0.000	0.000	0.000
186	A	187	ARG	1	0.867	0.940	37.383	-8.477	-8.477	0.000	0.000	0.000	0.000
187	A	188	GLY	0	-0.028	-0.018	41.719	-0.040	-0.040	0.000	0.000	0.000	0.000
188	A	189	GLU	-1	-0.976	-1.002	45.369	6.503	6.503	0.000	0.000	0.000	0.000
189	A	190	GLU	-1	-0.960	-0.939	40.331	8.053	8.053	0.000	0.000	0.000	0.000
190	A	191	LEU	0	-0.027	-0.069	43.751	0.022	0.022	0.000	0.000	0.000	0.000
191	A	192	PHE	0	-0.057	-0.017	38.901	-0.071	-0.071	0.000	0.000	0.000	0.000
192	A	193	ALA	0	-0.003	-0.004	44.411	-0.059	-0.059	0.000	0.000	0.000	0.000
193	A	194	ASN	0	0.040	0.014	45.675	0.007	0.007	0.000	0.000	0.000	0.000
194	A	195	PRO	0	0.099	0.044	42.212	0.165	0.165	0.000	0.000	0.000	0.000
195	A	196	ARG	1	0.938	1.000	42.024	-7.109	-7.109	0.000	0.000	0.000	0.000
196	A	197	ASN	0	-0.061	-0.065	42.353	0.138	0.138	0.000	0.000	0.000	0.000
197	A	198	ALA	0	0.049	0.051	39.788	0.151	0.151	0.000	0.000	0.000	0.000
198	A	199	ALA	0	0.029	0.022	37.658	0.270	0.270	0.000	0.000	0.000	0.000
199	A	200	ALA	0	-0.008	-0.015	37.617	0.190	0.190	0.000	0.000	0.000	0.000
200	A	201	GLY	0	-0.002	0.004	38.821	0.076	0.076	0.000	0.000	0.000	0.000
201	A	202	SER	0	-0.055	-0.038	34.272	0.227	0.227	0.000	0.000	0.000	0.000
202	A	203	LEU	0	0.005	0.006	32.708	0.259	0.259	0.000	0.000	0.000	0.000
203	A	204	ARG	1	0.941	0.983	34.702	-7.872	-7.872	0.000	0.000	0.000	0.000
204	A	205	GLN	0	-0.032	0.010	31.387	-0.078	-0.078	0.000	0.000	0.000	0.000
205	A	206	LEU	0	0.006	-0.006	31.988	0.144	0.144	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.884	-0.956	27.515	12.004	12.004	0.000	0.000	0.000	0.000
207	A	208	PRO	0	0.027	0.033	25.212	-0.091	-0.091	0.000	0.000	0.000	0.000
208	A	209	LYS	1	0.980	0.989	21.026	-14.680	-14.680	0.000	0.000	0.000	0.000
209	A	210	VAL	0	-0.016	-0.006	26.390	-0.127	-0.127	0.000	0.000	0.000	0.000
210	A	211	ALA	0	-0.012	0.009	29.071	-0.349	-0.349	0.000	0.000	0.000	0.000
211	A	212	ALA	0	0.012	-0.001	25.675	-0.169	-0.169	0.000	0.000	0.000	0.000
212	A	213	SER	0	-0.097	-0.040	27.773	-0.051	-0.051	0.000	0.000	0.000	0.000
213	A	214	ARG	1	0.882	0.921	29.580	-9.610	-9.610	0.000	0.000	0.000	0.000
214	A	215	GLN	0	-0.061	-0.026	31.018	-0.465	-0.465	0.000	0.000	0.000	0.000
215	A	216	LEU	0	-0.005	-0.006	32.096	-0.336	-0.336	0.000	0.000	0.000	0.000
216	A	217	ASP	-1	-0.809	-0.877	32.819	9.744	9.744	0.000	0.000	0.000	0.000
217	A	218	LEU	0	-0.023	-0.028	34.001	-0.170	-0.170	0.000	0.000	0.000	0.000
218	A	219	PHE	0	0.009	0.005	36.163	0.092	0.092	0.000	0.000	0.000	0.000
219	A	220	VAL	0	-0.021	-0.025	35.663	-0.140	-0.140	0.000	0.000	0.000	0.000
220	A	221	TYR	0	-0.001	0.000	38.819	-0.150	-0.150	0.000	0.000	0.000	0.000
221	A	222	GLY	0	0.001	-0.022	41.317	-0.256	-0.256	0.000	0.000	0.000	0.000
222	A	223	LEU	0	-0.001	0.022	39.384	0.244	0.244	0.000	0.000	0.000	0.000
223	A	224	ALA	0	-0.009	-0.010	41.206	-0.228	-0.228	0.000	0.000	0.000	0.000
224	A	225	ASP	-1	-0.921	-0.980	42.306	7.390	7.390	0.000	0.000	0.000	0.000
225	A	226	ALA	0	0.015	0.012	43.311	0.070	0.070	0.000	0.000	0.000	0.000
226	A	227	GLU	-1	-0.935	-0.966	44.356	6.434	6.434	0.000	0.000	0.000	0.000
227	A	228	ALA	0	-0.046	-0.017	43.758	-0.020	-0.020	0.000	0.000	0.000	0.000
228	A	229	LEU	0	-0.044	-0.024	38.558	0.069	0.069	0.000	0.000	0.000	0.000
229	A	230	GLY	0	-0.015	0.005	42.344	0.078	0.078	0.000	0.000	0.000	0.000
230	A	231	ILE	0	-0.066	-0.020	41.774	-0.062	-0.062	0.000	0.000	0.000	0.000
231	A	232	ALA	0	0.002	-0.013	45.717	-0.115	-0.115	0.000	0.000	0.000	0.000
232	A	233	SER	0	-0.092	-0.077	48.145	-0.188	-0.188	0.000	0.000	0.000	0.000
233	A	234	HIS	0	-0.027	-0.028	45.834	0.155	0.155	0.000	0.000	0.000	0.000
234	A	235	SER	0	-0.107	-0.150	46.541	0.146	0.146	0.000	0.000	0.000	0.000
235	A	236	GLU	-1	-0.828	-0.898	44.455	7.195	7.195	0.000	0.000	0.000	0.000
236	A	237	ALA	0	0.011	0.019	43.212	0.225	0.225	0.000	0.000	0.000	0.000
237	A	238	LEU	0	-0.006	-0.001	41.573	0.246	0.246	0.000	0.000	0.000	0.000
238	A	239	ASP	-1	-0.844	-0.917	40.594	7.663	7.663	0.000	0.000	0.000	0.000
239	A	240	TYR	0	-0.012	0.000	37.594	0.279	0.279	0.000	0.000	0.000	0.000
240	A	241	LEU	0	-0.037	-0.033	37.154	0.294	0.294	0.000	0.000	0.000	0.000
241	A	242	GLN	0	-0.023	-0.013	36.045	0.286	0.286	0.000	0.000	0.000	0.000
242	A	243	ALA	0	-0.013	-0.015	35.353	0.315	0.315	0.000	0.000	0.000	0.000
243	A	244	LEU	0	0.027	0.017	32.176	0.293	0.293	0.000	0.000	0.000	0.000
244	A	245	GLY	0	-0.064	-0.041	30.986	0.445	0.445	0.000	0.000	0.000	0.000
245	A	246	PHE	0	-0.019	-0.002	31.701	0.228	0.228	0.000	0.000	0.000	0.000
246	A	247	LYS	1	0.910	0.942	33.770	-9.528	-9.528	0.000	0.000	0.000	0.000
247	A	248	VAL	0	-0.024	0.003	35.674	-0.121	-0.121	0.000	0.000	0.000	0.000
248	A	249	ASN	0	-0.022	0.001	39.346	-0.104	-0.104	0.000	0.000	0.000	0.000
249	A	250	PRO	0	0.050	0.017	40.841	-0.115	-0.115	0.000	0.000	0.000	0.000
250	A	251	GLU	-1	-0.902	-0.964	43.343	6.980	6.980	0.000	0.000	0.000	0.000
251	A	252	ARG	1	0.819	0.933	42.915	-7.704	-7.704	0.000	0.000	0.000	0.000
252	A	253	ARG	1	0.914	0.950	47.062	-6.729	-6.729	0.000	0.000	0.000	0.000
253	A	254	ARG	1	0.969	0.984	50.529	-6.348	-6.348	0.000	0.000	0.000	0.000
254	A	255	CYS	0	-0.025	-0.010	53.136	-0.066	-0.066	0.000	0.000	0.000	0.000
255	A	256	ALA	0	0.008	0.008	56.729	-0.014	-0.014	0.000	0.000	0.000	0.000
256	A	257	ASN	0	0.049	0.022	59.716	-0.053	-0.053	0.000	0.000	0.000	0.000
257	A	258	ILE	0	0.061	-0.004	61.095	0.056	0.056	0.000	0.000	0.000	0.000
258	A	259	ASP	-1	-0.872	-0.924	62.347	4.992	4.992	0.000	0.000	0.000	0.000
259	A	260	GLU	-1	-0.877	-0.960	59.275	5.562	5.562	0.000	0.000	0.000	0.000
260	A	261	VAL	0	-0.026	0.011	57.356	0.098	0.098	0.000	0.000	0.000	0.000
261	A	262	ILE	0	0.016	-0.009	58.328	0.089	0.089	0.000	0.000	0.000	0.000
262	A	263	ALA	0	0.008	0.012	60.118	0.023	0.023	0.000	0.000	0.000	0.000
263	A	264	PHE	0	0.004	-0.009	50.421	0.051	0.051	0.000	0.000	0.000	0.000
264	A	265	VAL	0	-0.052	-0.045	55.649	0.090	0.090	0.000	0.000	0.000	0.000
265	A	266	SER	0	-0.040	-0.016	57.292	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	267	GLU	-1	-0.881	-0.935	53.127	6.164	6.164	0.000	0.000	0.000	0.000
267	A	268	TRP	0	0.030	-0.012	48.670	0.126	0.126	0.000	0.000	0.000	0.000
268	A	269	HIS	0	-0.059	-0.027	53.908	0.072	0.072	0.000	0.000	0.000	0.000
269	A	270	ASP	-1	-0.910	-0.958	56.048	5.728	5.728	0.000	0.000	0.000	0.000
270	A	271	LYS	1	0.926	0.968	51.129	-6.298	-6.298	0.000	0.000	0.000	0.000
271	A	272	ARG	1	0.875	0.945	50.711	-6.016	-6.016	0.000	0.000	0.000	0.000
272	A	273	PRO	0	-0.039	-0.020	49.849	0.177	0.177	0.000	0.000	0.000	0.000
273	A	274	GLN	0	-0.024	-0.024	49.242	0.187	0.187	0.000	0.000	0.000	0.000
274	A	275	LEU	0	0.019	0.028	45.440	0.145	0.145	0.000	0.000	0.000	0.000
275	A	276	PRO	0	-0.041	-0.017	41.102	-0.013	-0.013	0.000	0.000	0.000	0.000
276	A	277	TYR	0	0.012	-0.009	41.168	0.132	0.132	0.000	0.000	0.000	0.000
277	A	278	GLU	-1	-0.863	-0.957	43.446	6.856	6.856	0.000	0.000	0.000	0.000
278	A	279	ILE	0	-0.066	-0.006	46.095	0.085	0.085	0.000	0.000	0.000	0.000
279	A	280	ASP	-1	-0.798	-0.894	48.434	6.379	6.379	0.000	0.000	0.000	0.000
280	A	281	GLY	0	-0.018	-0.032	50.810	-0.153	-0.153	0.000	0.000	0.000	0.000
281	A	282	ILE	0	-0.074	-0.024	51.498	0.121	0.121	0.000	0.000	0.000	0.000
282	A	283	VAL	0	-0.013	0.002	49.181	-0.140	-0.140	0.000	0.000	0.000	0.000
283	A	284	ILE	0	0.022	0.014	51.980	0.034	0.034	0.000	0.000	0.000	0.000
284	A	285	LYS	1	0.898	0.943	48.098	-6.835	-6.835	0.000	0.000	0.000	0.000
285	A	286	VAL	0	0.046	0.028	53.842	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	287	ASP	-1	-0.731	-0.774	51.069	6.571	6.571	0.000	0.000	0.000	0.000
287	A	288	SER	0	0.012	0.020	52.173	0.098	0.098	0.000	0.000	0.000	0.000
288	A	289	PHE	0	0.084	0.033	47.107	-0.075	-0.075	0.000	0.000	0.000	0.000
289	A	290	ALA	0	-0.007	0.009	53.048	-0.058	-0.058	0.000	0.000	0.000	0.000
290	A	291	GLN	0	0.052	-0.005	56.399	0.016	0.016	0.000	0.000	0.000	0.000
291	A	292	GLN	0	0.022	-0.007	51.368	-0.038	-0.038	0.000	0.000	0.000	0.000
292	A	293	ARG	1	0.915	0.959	52.157	-6.163	-6.163	0.000	0.000	0.000	0.000
293	A	294	ALA	0	-0.049	-0.011	57.150	-0.060	-0.060	0.000	0.000	0.000	0.000
294	A	295	LEU	0	0.014	0.026	59.401	-0.048	-0.048	0.000	0.000	0.000	0.000
295	A	296	GLY	0	0.055	0.028	57.728	-0.045	-0.045	0.000	0.000	0.000	0.000
296	A	297	ALA	0	-0.022	-0.020	56.086	0.038	0.038	0.000	0.000	0.000	0.000
297	A	298	THR	0	-0.012	-0.008	58.162	-0.083	-0.083	0.000	0.000	0.000	0.000
298	A	299	ALA	0	-0.013	-0.018	55.718	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	300	LYS	1	0.925	0.976	55.594	-5.598	-5.598	0.000	0.000	0.000	0.000
300	A	301	SER	0	-0.029	-0.027	54.335	0.084	0.084	0.000	0.000	0.000	0.000
301	A	302	PRO	0	0.018	0.010	52.816	-0.125	-0.125	0.000	0.000	0.000	0.000
302	A	303	ARG	1	0.844	0.920	56.079	-5.346	-5.346	0.000	0.000	0.000	0.000
303	A	304	TRP	0	0.042	0.025	50.671	-0.047	-0.047	0.000	0.000	0.000	0.000
304	A	305	ALA	0	-0.022	-0.009	53.507	0.071	0.071	0.000	0.000	0.000	0.000
305	A	306	ILE	0	-0.024	0.009	55.550	-0.073	-0.073	0.000	0.000	0.000	0.000
306	A	307	ALA	0	-0.031	-0.021	53.352	0.126	0.126	0.000	0.000	0.000	0.000
307	A	308	TYR	0	0.006	0.000	54.657	-0.082	-0.082	0.000	0.000	0.000	0.000
308	A	309	LYS	1	0.945	0.993	51.465	-6.182	-6.182	0.000	0.000	0.000	0.000
309	A	310	PHE	0	0.021	0.012	52.943	-0.128	-0.128	0.000	0.000	0.000	0.000
310	A	311	PRO	0	-0.019	-0.030	56.773	0.012	0.012	0.000	0.000	0.000	0.000
311	A	312	ALA	0	-0.019	0.002	57.945	0.095	0.095	0.000	0.000	0.000	0.000
312	A	313	GLU	-1	-0.988	-0.973	56.054	5.781	5.781	0.000	0.000	0.000	0.000

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