FMO DATABASE

FMODB ID: 3JZZL

Calculation Name: 1G6Q-1-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1G6Q

Chain ID: 1

ChEMBL ID:

UniProt ID: P38074

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	OptAll
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	328
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5052904.385969
FMO2-HF: Nuclear repulsion	4920560.119792
FMO2-HF: Total energy	-132344.266177
FMO2-MP2: Total energy	-132730.012072

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(1:21:ASP)

Summations of interaction energy for fragment #1(1:21: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.
118.637	120.135	-0.01	-0.631	-0.856	0.002

Interaction energy analysis for fragmet #1(1:21:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.948 / q_NPA : -0.989

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	1	23	TYR	0	-0.039	-0.019	3.887	-1.640	-0.142	-0.010	-0.631	-0.856	0.002
4	1	24	PHE	0	0.002	-0.008	5.293	-3.155	-3.155	0.000	0.000	0.000	0.000
5	1	25	ASP	-1	-0.904	-0.944	8.850	23.582	23.582	0.000	0.000	0.000	0.000
6	1	26	SER	0	-0.068	-0.042	11.897	-1.624	-1.624	0.000	0.000	0.000	0.000
7	1	27	TYR	0	-0.034	-0.034	13.770	0.665	0.665	0.000	0.000	0.000	0.000
8	1	28	ASP	-1	-0.832	-0.882	15.768	18.311	18.311	0.000	0.000	0.000	0.000
9	1	29	HIS	0	0.041	0.037	16.422	0.040	0.040	0.000	0.000	0.000	0.000
10	1	30	TYR	0	-0.047	-0.046	17.211	-0.564	-0.564	0.000	0.000	0.000	0.000
11	1	31	GLY	0	0.051	0.031	19.254	-0.723	-0.723	0.000	0.000	0.000	0.000
12	1	32	ILE	0	0.027	0.020	21.896	-0.592	-0.592	0.000	0.000	0.000	0.000
13	1	33	HIS	0	0.022	-0.006	22.010	-0.821	-0.821	0.000	0.000	0.000	0.000
14	1	34	GLU	-1	-0.876	-0.922	22.574	13.563	13.563	0.000	0.000	0.000	0.000
15	1	35	GLU	-1	-0.897	-0.958	24.593	10.226	10.226	0.000	0.000	0.000	0.000
16	1	36	MET	0	-0.023	-0.001	27.525	-0.577	-0.577	0.000	0.000	0.000	0.000
17	1	37	LEU	0	-0.063	-0.036	25.114	-0.455	-0.455	0.000	0.000	0.000	0.000
18	1	38	GLN	0	-0.057	-0.031	25.679	-0.573	-0.573	0.000	0.000	0.000	0.000
19	1	39	ASP	-1	-0.736	-0.811	30.028	8.678	8.678	0.000	0.000	0.000	0.000
20	1	40	THR	0	0.000	-0.007	33.130	-0.118	-0.118	0.000	0.000	0.000	0.000
21	1	41	VAL	0	0.030	0.026	35.378	-0.157	-0.157	0.000	0.000	0.000	0.000
22	1	42	ARG	1	0.830	0.909	30.747	-10.320	-10.320	0.000	0.000	0.000	0.000
23	1	43	THR	0	0.018	0.002	32.055	-0.076	-0.076	0.000	0.000	0.000	0.000
24	1	44	LEU	0	-0.045	-0.042	34.860	-0.092	-0.092	0.000	0.000	0.000	0.000
25	1	45	SER	0	-0.010	0.000	37.880	-0.298	-0.298	0.000	0.000	0.000	0.000
26	1	46	TYR	0	0.027	-0.014	36.438	-0.177	-0.177	0.000	0.000	0.000	0.000
27	1	47	ARG	1	0.868	0.945	36.617	-8.413	-8.413	0.000	0.000	0.000	0.000
28	1	48	ASN	0	0.005	-0.005	38.300	-0.059	-0.059	0.000	0.000	0.000	0.000
29	1	49	ALA	0	0.048	0.037	41.732	-0.203	-0.203	0.000	0.000	0.000	0.000
30	1	50	ILE	0	0.038	0.023	37.580	-0.188	-0.188	0.000	0.000	0.000	0.000
31	1	51	ILE	0	-0.053	-0.028	39.619	-0.137	-0.137	0.000	0.000	0.000	0.000
32	1	52	GLN	0	-0.075	-0.058	42.951	-0.219	-0.219	0.000	0.000	0.000	0.000
33	1	53	ASN	0	-0.041	-0.054	44.843	-0.284	-0.284	0.000	0.000	0.000	0.000
34	1	54	LYS	1	0.949	1.004	43.448	-6.973	-6.973	0.000	0.000	0.000	0.000
35	1	55	ASP	-1	-0.882	-0.958	44.471	6.831	6.831	0.000	0.000	0.000	0.000
36	1	56	LEU	0	-0.034	-0.008	47.540	-0.100	-0.100	0.000	0.000	0.000	0.000
37	1	57	PHE	0	0.047	0.017	39.907	-0.021	-0.021	0.000	0.000	0.000	0.000
38	1	58	LYS	1	0.781	0.883	43.596	-7.108	-7.108	0.000	0.000	0.000	0.000
39	1	59	ASP	-1	-0.807	-0.876	43.218	7.197	7.197	0.000	0.000	0.000	0.000
40	1	60	LYS	1	0.842	0.944	43.341	-6.861	-6.861	0.000	0.000	0.000	0.000
41	1	61	ILE	0	-0.009	0.003	39.247	0.210	0.210	0.000	0.000	0.000	0.000
42	1	62	VAL	0	-0.007	-0.007	37.968	-0.143	-0.143	0.000	0.000	0.000	0.000
43	1	63	LEU	0	0.004	0.000	35.791	0.189	0.189	0.000	0.000	0.000	0.000
44	1	64	ASP	-1	-0.756	-0.878	32.214	9.741	9.741	0.000	0.000	0.000	0.000
45	1	65	VAL	0	0.009	0.003	33.037	0.305	0.305	0.000	0.000	0.000	0.000
46	1	66	GLY	0	0.059	0.040	30.744	-0.165	-0.165	0.000	0.000	0.000	0.000
47	1	67	CYS	0	-0.065	-0.015	27.624	0.113	0.113	0.000	0.000	0.000	0.000
48	1	68	GLY	0	0.051	0.037	26.088	0.107	0.107	0.000	0.000	0.000	0.000
49	1	69	THR	0	-0.017	-0.025	22.831	0.048	0.048	0.000	0.000	0.000	0.000
50	1	70	GLY	0	0.047	0.023	25.049	0.095	0.095	0.000	0.000	0.000	0.000
51	1	71	ILE	0	-0.020	-0.011	28.145	-0.364	-0.364	0.000	0.000	0.000	0.000
52	1	72	LEU	0	0.016	0.013	29.817	-0.340	-0.340	0.000	0.000	0.000	0.000
53	1	73	SER	0	0.009	-0.048	30.991	-0.325	-0.325	0.000	0.000	0.000	0.000
54	1	74	MET	0	-0.015	0.011	26.377	-0.270	-0.270	0.000	0.000	0.000	0.000
55	1	75	PHE	0	-0.037	-0.020	32.013	-0.258	-0.258	0.000	0.000	0.000	0.000
56	1	76	ALA	0	0.004	0.008	35.133	-0.303	-0.303	0.000	0.000	0.000	0.000
57	1	77	ALA	0	0.014	0.004	33.612	-0.227	-0.227	0.000	0.000	0.000	0.000
58	1	78	LYS	1	0.859	0.942	34.462	-8.783	-8.783	0.000	0.000	0.000	0.000
59	1	79	HIS	0	-0.062	-0.046	36.180	-0.236	-0.236	0.000	0.000	0.000	0.000
60	1	80	GLY	0	0.003	0.008	39.231	-0.281	-0.281	0.000	0.000	0.000	0.000
61	1	81	ALA	0	0.025	0.010	38.532	-0.115	-0.115	0.000	0.000	0.000	0.000
62	1	82	LYS	1	0.789	0.889	39.208	-7.058	-7.058	0.000	0.000	0.000	0.000
63	1	83	HIS	1	0.819	0.891	32.989	-8.997	-8.997	0.000	0.000	0.000	0.000
64	1	84	VAL	0	0.003	0.019	33.853	-0.206	-0.206	0.000	0.000	0.000	0.000
65	1	85	ILE	0	-0.019	-0.006	33.020	0.228	0.228	0.000	0.000	0.000	0.000
66	1	86	GLY	0	0.048	0.022	30.845	-0.193	-0.193	0.000	0.000	0.000	0.000
67	1	87	VAL	0	-0.021	-0.016	30.347	0.185	0.185	0.000	0.000	0.000	0.000
68	1	88	ASP	-1	-0.762	-0.893	26.831	11.625	11.625	0.000	0.000	0.000	0.000
69	1	89	MET	0	0.075	0.049	27.103	0.234	0.234	0.000	0.000	0.000	0.000
70	1	90	SER	0	-0.005	0.003	22.707	0.723	0.723	0.000	0.000	0.000	0.000
71	1	91	SER	0	-0.030	-0.059	18.268	-0.250	-0.250	0.000	0.000	0.000	0.000
72	1	92	ILE	0	0.020	0.025	19.976	0.300	0.300	0.000	0.000	0.000	0.000
73	1	93	ILE	0	0.000	-0.001	21.202	-0.108	-0.108	0.000	0.000	0.000	0.000
74	1	94	GLU	-1	-0.803	-0.901	18.306	14.023	14.023	0.000	0.000	0.000	0.000
75	1	95	MET	0	0.055	0.039	16.680	-0.417	-0.417	0.000	0.000	0.000	0.000
76	1	96	ALA	0	0.001	-0.001	19.544	-0.375	-0.375	0.000	0.000	0.000	0.000
77	1	97	LYS	1	0.767	0.872	21.728	-13.988	-13.988	0.000	0.000	0.000	0.000
78	1	98	GLU	-1	-0.911	-0.942	16.308	18.098	18.098	0.000	0.000	0.000	0.000
79	1	99	LEU	0	-0.009	-0.013	20.722	-0.461	-0.461	0.000	0.000	0.000	0.000
80	1	100	VAL	0	-0.005	-0.007	23.131	-0.546	-0.546	0.000	0.000	0.000	0.000
81	1	101	GLU	-1	-0.884	-0.915	22.799	11.508	11.508	0.000	0.000	0.000	0.000
82	1	102	LEU	0	-0.040	-0.009	20.722	-0.364	-0.364	0.000	0.000	0.000	0.000
83	1	103	ASN	0	-0.099	-0.064	24.004	-0.540	-0.540	0.000	0.000	0.000	0.000
84	1	104	GLY	0	-0.015	0.010	27.438	-0.447	-0.447	0.000	0.000	0.000	0.000
85	1	105	PHE	0	-0.032	-0.042	28.764	-0.545	-0.545	0.000	0.000	0.000	0.000
86	1	106	SER	0	0.018	-0.015	26.749	-0.350	-0.350	0.000	0.000	0.000	0.000
87	1	107	ASP	-1	-0.837	-0.897	28.741	9.304	9.304	0.000	0.000	0.000	0.000
88	1	108	LYS	1	0.781	0.864	32.128	-9.529	-9.529	0.000	0.000	0.000	0.000
89	1	109	ILE	0	0.004	0.004	29.870	-0.256	-0.256	0.000	0.000	0.000	0.000
90	1	110	THR	0	-0.022	0.006	29.428	0.123	0.123	0.000	0.000	0.000	0.000
91	1	111	LEU	0	-0.009	0.014	25.570	-0.266	-0.266	0.000	0.000	0.000	0.000
92	1	112	LEU	0	-0.022	-0.019	27.085	0.301	0.301	0.000	0.000	0.000	0.000
93	1	113	ARG	1	0.890	0.936	20.757	-13.937	-13.937	0.000	0.000	0.000	0.000
94	1	114	GLY	0	-0.009	-0.012	26.553	-0.056	-0.056	0.000	0.000	0.000	0.000
95	1	115	LYS	1	0.840	0.895	29.020	-9.384	-9.384	0.000	0.000	0.000	0.000
96	1	116	LEU	0	-0.014	0.000	32.373	-0.043	-0.043	0.000	0.000	0.000	0.000
97	1	117	GLU	-1	-0.810	-0.913	35.422	8.869	8.869	0.000	0.000	0.000	0.000
98	1	118	ASP	-1	-0.858	-0.905	32.535	9.446	9.446	0.000	0.000	0.000	0.000
99	1	119	VAL	0	-0.049	-0.019	30.639	-0.036	-0.036	0.000	0.000	0.000	0.000
100	1	120	HIS	0	-0.056	-0.029	33.464	-0.416	-0.416	0.000	0.000	0.000	0.000
101	1	121	LEU	0	0.019	0.009	34.753	0.190	0.190	0.000	0.000	0.000	0.000
102	1	122	PRO	0	-0.015	-0.007	33.842	-0.195	-0.195	0.000	0.000	0.000	0.000
103	1	123	PHE	0	-0.001	-0.008	36.606	-0.180	-0.180	0.000	0.000	0.000	0.000
104	1	124	PRO	0	0.001	0.002	39.873	0.000	0.000	0.000	0.000	0.000	0.000
105	1	125	LYS	1	0.801	0.897	42.464	-7.146	-7.146	0.000	0.000	0.000	0.000
106	1	126	VAL	0	0.028	0.021	40.326	0.118	0.118	0.000	0.000	0.000	0.000
107	1	127	ASP	-1	-0.818	-0.920	43.049	6.899	6.899	0.000	0.000	0.000	0.000
108	1	128	ILE	0	-0.057	-0.029	41.721	-0.153	-0.153	0.000	0.000	0.000	0.000
109	1	129	ILE	0	0.005	0.016	39.023	0.199	0.199	0.000	0.000	0.000	0.000
110	1	130	ILE	0	-0.070	-0.035	35.326	-0.175	-0.175	0.000	0.000	0.000	0.000
111	1	131	SER	0	0.024	-0.014	35.594	0.131	0.131	0.000	0.000	0.000	0.000
112	1	132	GLU	-1	-0.769	-0.861	32.285	9.605	9.605	0.000	0.000	0.000	0.000
113	1	133	TRP	0	0.070	0.026	34.577	0.190	0.190	0.000	0.000	0.000	0.000
114	1	134	MET	0	-0.007	0.011	36.902	-0.049	-0.049	0.000	0.000	0.000	0.000
115	1	135	GLY	0	0.045	0.030	36.126	0.298	0.298	0.000	0.000	0.000	0.000
116	1	136	TYR	0	-0.008	-0.023	32.124	-0.223	-0.223	0.000	0.000	0.000	0.000
117	1	137	PHE	0	0.028	0.017	38.386	-0.172	-0.172	0.000	0.000	0.000	0.000
118	1	138	LEU	0	0.015	0.025	41.225	-0.188	-0.188	0.000	0.000	0.000	0.000
119	1	139	LEU	0	0.000	-0.035	40.538	0.171	0.171	0.000	0.000	0.000	0.000
120	1	140	TYR	0	-0.003	-0.001	36.072	0.048	0.048	0.000	0.000	0.000	0.000
121	1	141	GLU	-1	-0.827	-0.882	32.292	9.776	9.776	0.000	0.000	0.000	0.000
122	1	142	SER	0	-0.097	-0.043	34.739	0.186	0.186	0.000	0.000	0.000	0.000
123	1	143	MET	0	0.023	0.003	32.953	0.294	0.294	0.000	0.000	0.000	0.000
124	1	144	MET	0	0.003	0.015	37.099	-0.068	-0.068	0.000	0.000	0.000	0.000
125	1	145	ASP	-1	-0.806	-0.899	38.230	8.259	8.259	0.000	0.000	0.000	0.000
126	1	146	THR	0	-0.017	-0.024	35.702	-0.067	-0.067	0.000	0.000	0.000	0.000
127	1	147	VAL	0	0.004	-0.006	38.474	-0.046	-0.046	0.000	0.000	0.000	0.000
128	1	148	LEU	0	-0.033	-0.012	40.577	-0.167	-0.167	0.000	0.000	0.000	0.000
129	1	149	TYR	0	-0.011	-0.005	39.378	-0.181	-0.181	0.000	0.000	0.000	0.000
130	1	150	ALA	0	0.005	-0.008	39.828	-0.092	-0.092	0.000	0.000	0.000	0.000
131	1	151	ARG	1	0.713	0.811	41.786	-6.837	-6.837	0.000	0.000	0.000	0.000
132	1	152	ASP	-1	-0.773	-0.849	45.125	6.530	6.530	0.000	0.000	0.000	0.000
133	1	153	HIS	0	-0.023	0.009	43.651	-0.057	-0.057	0.000	0.000	0.000	0.000
134	1	154	TYR	0	-0.008	-0.017	38.955	-0.109	-0.109	0.000	0.000	0.000	0.000
135	1	155	LEU	0	-0.013	0.019	43.848	0.020	0.020	0.000	0.000	0.000	0.000
136	1	156	VAL	0	-0.059	-0.030	45.726	-0.124	-0.124	0.000	0.000	0.000	0.000
137	1	157	GLU	-1	-0.924	-0.963	48.766	5.765	5.765	0.000	0.000	0.000	0.000
138	1	158	GLY	0	-0.001	0.017	50.551	0.077	0.077	0.000	0.000	0.000	0.000
139	1	159	GLY	0	-0.041	-0.019	47.799	-0.001	-0.001	0.000	0.000	0.000	0.000
140	1	160	LEU	0	-0.052	-0.032	45.828	-0.042	-0.042	0.000	0.000	0.000	0.000
141	1	161	ILE	0	0.052	0.016	43.195	0.171	0.171	0.000	0.000	0.000	0.000
142	1	162	PHE	0	-0.061	-0.019	40.679	-0.122	-0.122	0.000	0.000	0.000	0.000
143	1	163	PRO	0	0.038	-0.001	39.936	0.255	0.255	0.000	0.000	0.000	0.000
144	1	164	ASP	-1	-0.818	-0.926	42.986	6.733	6.733	0.000	0.000	0.000	0.000
145	1	165	LYS	1	0.871	0.942	46.304	-6.358	-6.358	0.000	0.000	0.000	0.000
146	1	166	CYS	0	-0.049	-0.002	45.234	0.155	0.155	0.000	0.000	0.000	0.000
147	1	167	SER	0	0.015	0.005	47.288	-0.167	-0.167	0.000	0.000	0.000	0.000
148	1	168	ILE	0	-0.009	0.011	46.255	0.144	0.144	0.000	0.000	0.000	0.000
149	1	169	HIS	0	-0.064	-0.042	48.461	-0.269	-0.269	0.000	0.000	0.000	0.000
150	1	170	LEU	0	-0.013	-0.006	49.117	0.157	0.157	0.000	0.000	0.000	0.000
151	1	171	ALA	0	0.005	-0.007	51.218	-0.127	-0.127	0.000	0.000	0.000	0.000
152	1	172	GLY	0	0.022	0.015	51.817	0.106	0.106	0.000	0.000	0.000	0.000
153	1	173	LEU	0	-0.030	-0.025	46.998	0.040	0.040	0.000	0.000	0.000	0.000
154	1	174	GLU	-1	-0.811	-0.863	51.711	6.205	6.205	0.000	0.000	0.000	0.000
155	1	175	ASP	-1	-0.819	-0.906	46.584	7.171	7.171	0.000	0.000	0.000	0.000
156	1	176	SER	0	-0.036	-0.033	49.278	0.091	0.091	0.000	0.000	0.000	0.000
157	1	177	GLN	0	-0.027	-0.015	49.043	0.065	0.065	0.000	0.000	0.000	0.000
158	1	178	TYR	0	0.045	0.023	39.957	0.138	0.138	0.000	0.000	0.000	0.000
159	1	179	LYS	1	0.809	0.879	46.311	-6.126	-6.126	0.000	0.000	0.000	0.000
160	1	180	ASP	-1	-0.864	-0.942	48.312	6.197	6.197	0.000	0.000	0.000	0.000
161	1	181	GLU	-1	-0.967	-0.972	43.457	7.427	7.427	0.000	0.000	0.000	0.000
162	1	182	LYS	1	0.829	0.920	42.146	-7.436	-7.436	0.000	0.000	0.000	0.000
163	1	183	LEU	0	-0.051	-0.018	45.202	0.063	0.063	0.000	0.000	0.000	0.000
164	1	184	ASN	0	-0.026	-0.038	48.110	-0.112	-0.112	0.000	0.000	0.000	0.000
165	1	185	TYR	0	-0.014	0.008	41.802	0.023	0.023	0.000	0.000	0.000	0.000
166	1	186	TRP	0	-0.036	-0.025	40.789	0.085	0.085	0.000	0.000	0.000	0.000
167	1	187	GLN	0	-0.034	-0.025	47.411	-0.037	-0.037	0.000	0.000	0.000	0.000
168	1	188	ASP	-1	-0.898	-0.939	48.691	6.553	6.553	0.000	0.000	0.000	0.000
169	1	189	VAL	0	-0.006	0.009	42.881	0.129	0.129	0.000	0.000	0.000	0.000
170	1	190	TYR	0	-0.063	-0.043	39.840	0.092	0.092	0.000	0.000	0.000	0.000
171	1	191	GLY	0	-0.028	-0.015	46.053	0.002	0.002	0.000	0.000	0.000	0.000
172	1	192	PHE	0	-0.092	-0.039	45.996	-0.137	-0.137	0.000	0.000	0.000	0.000
173	1	193	ASP	-1	-0.791	-0.859	48.553	6.373	6.373	0.000	0.000	0.000	0.000
174	1	194	TYR	0	-0.011	-0.008	42.380	0.178	0.178	0.000	0.000	0.000	0.000
175	1	195	SER	0	0.027	-0.023	47.841	0.061	0.061	0.000	0.000	0.000	0.000
176	1	196	PRO	0	-0.064	-0.043	48.135	-0.010	-0.010	0.000	0.000	0.000	0.000
177	1	197	PHE	0	0.021	0.010	40.963	0.059	0.059	0.000	0.000	0.000	0.000
178	1	198	VAL	0	0.025	0.031	46.377	0.079	0.079	0.000	0.000	0.000	0.000
179	1	199	PRO	0	-0.027	-0.017	48.715	0.006	0.006	0.000	0.000	0.000	0.000
180	1	200	LEU	0	0.019	0.027	42.057	-0.024	-0.024	0.000	0.000	0.000	0.000
181	1	201	VAL	0	0.056	0.019	42.850	0.069	0.069	0.000	0.000	0.000	0.000
182	1	202	LEU	0	-0.044	-0.018	45.019	0.011	0.011	0.000	0.000	0.000	0.000
183	1	203	HIS	1	0.768	0.856	46.553	-6.662	-6.662	0.000	0.000	0.000	0.000
184	1	204	GLU	-1	-0.842	-0.915	40.166	8.034	8.034	0.000	0.000	0.000	0.000
185	1	205	PRO	0	-0.062	-0.020	41.013	-0.068	-0.068	0.000	0.000	0.000	0.000
186	1	206	ILE	0	0.007	0.003	39.881	0.232	0.232	0.000	0.000	0.000	0.000
187	1	207	VAL	0	-0.006	-0.005	36.480	-0.151	-0.151	0.000	0.000	0.000	0.000
188	1	208	ASP	-1	-0.828	-0.913	37.473	8.779	8.779	0.000	0.000	0.000	0.000
189	1	209	THR	0	-0.055	-0.036	39.113	-0.055	-0.055	0.000	0.000	0.000	0.000
190	1	210	VAL	0	-0.002	0.003	40.950	-0.031	-0.031	0.000	0.000	0.000	0.000
191	1	211	GLU	-1	-0.779	-0.882	44.651	6.803	6.803	0.000	0.000	0.000	0.000
192	1	212	ARG	1	0.906	0.953	46.401	-6.594	-6.594	0.000	0.000	0.000	0.000
193	1	213	ASN	0	-0.125	-0.081	49.021	-0.267	-0.267	0.000	0.000	0.000	0.000
194	1	214	ASN	0	0.044	0.023	49.046	-0.133	-0.133	0.000	0.000	0.000	0.000
195	1	215	VAL	0	-0.001	0.016	49.401	-0.058	-0.058	0.000	0.000	0.000	0.000
196	1	216	ASN	0	0.031	0.027	51.999	-0.089	-0.089	0.000	0.000	0.000	0.000
197	1	217	THR	0	0.015	0.002	55.462	-0.109	-0.109	0.000	0.000	0.000	0.000
198	1	218	THR	0	-0.027	-0.016	56.211	0.068	0.068	0.000	0.000	0.000	0.000
199	1	219	SER	0	0.005	0.022	53.535	0.057	0.057	0.000	0.000	0.000	0.000
200	1	220	ASP	-1	-0.831	-0.912	54.441	5.497	5.497	0.000	0.000	0.000	0.000
201	1	221	LYS	1	0.843	0.901	52.728	-5.724	-5.724	0.000	0.000	0.000	0.000
202	1	222	LEU	0	0.007	0.018	50.870	-0.077	-0.077	0.000	0.000	0.000	0.000
203	1	223	ILE	0	0.008	0.021	50.092	-0.106	-0.106	0.000	0.000	0.000	0.000
204	1	224	GLU	-1	-0.826	-0.904	50.823	6.084	6.084	0.000	0.000	0.000	0.000
205	1	225	PHE	0	0.011	-0.001	47.334	-0.040	-0.040	0.000	0.000	0.000	0.000
206	1	226	ASP	-1	-0.783	-0.880	49.102	6.327	6.327	0.000	0.000	0.000	0.000
207	1	227	LEU	0	0.019	0.009	43.519	-0.063	-0.063	0.000	0.000	0.000	0.000
208	1	228	ASN	0	-0.075	-0.042	47.426	0.133	0.133	0.000	0.000	0.000	0.000
209	1	229	THR	0	-0.093	-0.063	50.013	-0.092	-0.092	0.000	0.000	0.000	0.000
210	1	230	VAL	0	-0.048	0.001	48.067	-0.031	-0.031	0.000	0.000	0.000	0.000
211	1	231	LYS	1	0.861	0.906	49.328	-6.305	-6.305	0.000	0.000	0.000	0.000
212	1	232	ILE	0	0.059	0.013	44.130	-0.012	-0.012	0.000	0.000	0.000	0.000
213	1	233	SER	0	-0.040	-0.037	47.546	0.059	0.059	0.000	0.000	0.000	0.000
214	1	234	ASP	-1	-0.823	-0.894	50.665	6.157	6.157	0.000	0.000	0.000	0.000
215	1	235	LEU	0	-0.003	0.004	44.465	-0.027	-0.027	0.000	0.000	0.000	0.000
216	1	236	ALA	0	0.001	0.022	48.173	0.068	0.068	0.000	0.000	0.000	0.000
217	1	237	PHE	0	0.042	0.028	47.963	-0.180	-0.180	0.000	0.000	0.000	0.000
218	1	238	LYS	1	0.849	0.889	52.229	-6.102	-6.102	0.000	0.000	0.000	0.000
219	1	239	SER	0	-0.037	-0.024	54.865	-0.099	-0.099	0.000	0.000	0.000	0.000
220	1	240	ASN	0	-0.039	-0.030	56.558	-0.063	-0.063	0.000	0.000	0.000	0.000
221	1	241	PHE	0	0.013	0.016	55.448	0.021	0.021	0.000	0.000	0.000	0.000
222	1	242	LYS	1	0.823	0.884	58.786	-5.044	-5.044	0.000	0.000	0.000	0.000
223	1	243	LEU	0	-0.039	-0.003	55.309	0.032	0.032	0.000	0.000	0.000	0.000
224	1	244	THR	0	-0.018	-0.015	59.604	-0.114	-0.114	0.000	0.000	0.000	0.000
225	1	245	ALA	0	0.029	0.018	60.091	0.098	0.098	0.000	0.000	0.000	0.000
226	1	246	LYS	1	0.774	0.864	54.985	-5.946	-5.946	0.000	0.000	0.000	0.000
227	1	247	ARG	1	0.752	0.857	54.768	-5.852	-5.852	0.000	0.000	0.000	0.000
228	1	248	GLN	0	-0.041	-0.021	61.591	0.071	0.071	0.000	0.000	0.000	0.000
229	1	249	ASP	-1	-0.830	-0.930	56.827	5.862	5.862	0.000	0.000	0.000	0.000
230	1	250	MET	0	0.000	0.037	55.946	-0.110	-0.110	0.000	0.000	0.000	0.000
231	1	251	ILE	0	-0.046	-0.024	55.135	0.102	0.102	0.000	0.000	0.000	0.000
232	1	252	ASN	0	0.038	-0.005	51.724	-0.036	-0.036	0.000	0.000	0.000	0.000
233	1	253	GLY	0	0.042	0.011	50.876	0.075	0.075	0.000	0.000	0.000	0.000
234	1	254	ILE	0	-0.047	-0.011	49.577	-0.107	-0.107	0.000	0.000	0.000	0.000
235	1	255	VAL	0	0.022	0.018	45.724	0.168	0.168	0.000	0.000	0.000	0.000
236	1	256	THR	0	-0.040	-0.049	45.705	-0.133	-0.133	0.000	0.000	0.000	0.000
237	1	257	TRP	0	0.007	0.013	44.306	0.161	0.161	0.000	0.000	0.000	0.000
238	1	258	PHE	0	0.031	0.009	39.216	-0.175	-0.175	0.000	0.000	0.000	0.000
239	1	259	ASP	-1	-0.767	-0.834	44.550	6.872	6.872	0.000	0.000	0.000	0.000
240	1	260	ILE	0	-0.022	-0.011	41.738	-0.006	-0.006	0.000	0.000	0.000	0.000
241	1	261	VAL	0	-0.014	-0.013	45.086	-0.055	-0.055	0.000	0.000	0.000	0.000
242	1	262	PHE	0	0.005	0.007	40.108	0.109	0.109	0.000	0.000	0.000	0.000
243	1	263	PRO	0	0.044	0.031	45.447	-0.162	-0.162	0.000	0.000	0.000	0.000
244	1	264	ALA	0	0.038	0.029	47.864	0.096	0.096	0.000	0.000	0.000	0.000
245	1	265	PRO	0	-0.021	-0.003	49.417	-0.133	-0.133	0.000	0.000	0.000	0.000
246	1	266	LYS	1	0.970	0.974	52.504	-5.398	-5.398	0.000	0.000	0.000	0.000
247	1	267	GLY	0	-0.025	-0.014	56.340	-0.019	-0.019	0.000	0.000	0.000	0.000
248	1	268	LYS	1	0.899	0.963	51.849	-6.021	-6.021	0.000	0.000	0.000	0.000
249	1	269	ARG	1	0.869	0.916	51.429	-6.249	-6.249	0.000	0.000	0.000	0.000
250	1	270	PRO	0	0.066	0.034	49.830	0.092	0.092	0.000	0.000	0.000	0.000
251	1	271	VAL	0	-0.053	0.000	43.480	-0.009	-0.009	0.000	0.000	0.000	0.000
252	1	272	GLU	-1	-0.823	-0.904	45.983	6.379	6.379	0.000	0.000	0.000	0.000
253	1	273	PHE	0	-0.037	-0.021	39.655	0.041	0.041	0.000	0.000	0.000	0.000
254	1	274	SER	0	-0.009	-0.032	44.537	-0.056	-0.056	0.000	0.000	0.000	0.000
255	1	275	THR	0	-0.001	-0.017	40.358	0.099	0.099	0.000	0.000	0.000	0.000
256	1	276	GLY	0	0.052	0.024	42.642	0.065	0.065	0.000	0.000	0.000	0.000
257	1	277	PRO	0	0.012	0.011	45.028	0.061	0.061	0.000	0.000	0.000	0.000
258	1	278	HIS	0	-0.042	-0.032	46.156	-0.083	-0.083	0.000	0.000	0.000	0.000
259	1	279	ALA	0	-0.027	-0.001	44.890	-0.134	-0.134	0.000	0.000	0.000	0.000
260	1	280	PRO	0	-0.028	-0.026	41.501	0.063	0.063	0.000	0.000	0.000	0.000
261	1	281	TYR	0	0.032	0.023	33.396	-0.055	-0.055	0.000	0.000	0.000	0.000
262	1	282	THR	0	-0.025	-0.036	36.487	0.038	0.038	0.000	0.000	0.000	0.000
263	1	283	HIS	1	0.856	0.910	31.537	-9.809	-9.809	0.000	0.000	0.000	0.000
264	1	284	TRP	0	-0.034	-0.029	34.318	0.036	0.036	0.000	0.000	0.000	0.000
265	1	285	LYS	1	0.819	0.924	34.585	-9.198	-9.198	0.000	0.000	0.000	0.000
266	1	286	GLN	0	0.007	-0.007	38.906	-0.224	-0.224	0.000	0.000	0.000	0.000
267	1	287	THR	0	0.023	0.010	40.808	0.232	0.232	0.000	0.000	0.000	0.000
268	1	288	ILE	0	-0.015	0.008	42.683	-0.240	-0.240	0.000	0.000	0.000	0.000
269	1	289	PHE	0	0.000	-0.005	44.743	0.112	0.112	0.000	0.000	0.000	0.000
270	1	290	TYR	0	-0.011	-0.025	45.497	-0.091	-0.091	0.000	0.000	0.000	0.000
271	1	291	PHE	0	-0.002	0.016	49.692	-0.023	-0.023	0.000	0.000	0.000	0.000
272	1	292	PRO	0	-0.011	-0.007	52.980	0.068	0.068	0.000	0.000	0.000	0.000
273	1	293	ASP	-1	-0.797	-0.853	54.658	5.397	5.397	0.000	0.000	0.000	0.000
274	1	294	ASP	-1	-0.784	-0.878	54.197	6.181	6.181	0.000	0.000	0.000	0.000
275	1	295	LEU	0	-0.059	-0.028	57.007	-0.125	-0.125	0.000	0.000	0.000	0.000
276	1	296	ASP	-1	-0.850	-0.928	59.323	5.207	5.207	0.000	0.000	0.000	0.000
277	1	297	ALA	0	-0.026	-0.007	60.808	-0.106	-0.106	0.000	0.000	0.000	0.000
278	1	298	GLU	-1	-0.777	-0.894	62.679	4.951	4.951	0.000	0.000	0.000	0.000
279	1	299	THR	0	-0.056	-0.031	64.285	0.060	0.060	0.000	0.000	0.000	0.000
280	1	300	GLY	0	-0.030	-0.013	64.581	-0.094	-0.094	0.000	0.000	0.000	0.000
281	1	301	ASP	-1	-0.761	-0.826	64.070	4.879	4.879	0.000	0.000	0.000	0.000
282	1	302	THR	0	-0.011	-0.019	63.298	0.078	0.078	0.000	0.000	0.000	0.000
283	1	303	ILE	0	0.021	0.009	57.536	-0.023	-0.023	0.000	0.000	0.000	0.000
284	1	304	GLU	-1	-0.802	-0.860	60.323	4.964	4.964	0.000	0.000	0.000	0.000
285	1	305	GLY	0	0.029	-0.004	58.620	0.009	0.009	0.000	0.000	0.000	0.000
286	1	306	GLU	-1	-0.887	-0.925	56.569	5.523	5.523	0.000	0.000	0.000	0.000
287	1	307	LEU	0	0.005	0.005	49.564	0.076	0.076	0.000	0.000	0.000	0.000
288	1	308	VAL	0	-0.045	-0.021	52.303	-0.051	-0.051	0.000	0.000	0.000	0.000
289	1	309	CYS	0	0.013	0.010	46.847	0.163	0.163	0.000	0.000	0.000	0.000
290	1	310	SER	0	-0.041	-0.025	47.671	-0.176	-0.176	0.000	0.000	0.000	0.000
291	1	311	PRO	0	0.035	0.038	43.283	0.036	0.036	0.000	0.000	0.000	0.000
292	1	312	ASN	0	0.003	0.005	42.846	-0.156	-0.156	0.000	0.000	0.000	0.000
293	1	313	GLU	-1	-0.782	-0.879	44.928	6.938	6.938	0.000	0.000	0.000	0.000
294	1	314	LYS	1	0.779	0.863	43.523	-6.928	-6.928	0.000	0.000	0.000	0.000
295	1	315	ASN	0	0.004	-0.017	37.167	0.174	0.174	0.000	0.000	0.000	0.000
296	1	316	ASN	0	-0.085	-0.034	41.152	-0.007	-0.007	0.000	0.000	0.000	0.000
297	1	317	ARG	1	0.805	0.892	33.755	-9.163	-9.163	0.000	0.000	0.000	0.000
298	1	318	ASP	-1	-0.816	-0.899	38.109	8.541	8.541	0.000	0.000	0.000	0.000
299	1	319	LEU	0	-0.020	-0.013	40.448	-0.236	-0.236	0.000	0.000	0.000	0.000
300	1	320	ASN	0	-0.013	-0.007	43.271	0.077	0.077	0.000	0.000	0.000	0.000
301	1	321	ILE	0	-0.017	-0.008	45.728	-0.078	-0.078	0.000	0.000	0.000	0.000
302	1	322	LYS	1	0.802	0.904	48.417	-5.658	-5.658	0.000	0.000	0.000	0.000
303	1	323	ILE	0	0.003	-0.010	49.397	-0.004	-0.004	0.000	0.000	0.000	0.000
304	1	324	SER	0	-0.047	-0.053	53.639	0.006	0.006	0.000	0.000	0.000	0.000
305	1	325	TYR	0	-0.046	-0.058	56.020	0.051	0.051	0.000	0.000	0.000	0.000
306	1	326	LYS	1	0.789	0.879	59.427	-4.929	-4.929	0.000	0.000	0.000	0.000
307	1	327	PHE	0	0.006	0.015	61.153	0.003	0.003	0.000	0.000	0.000	0.000
308	1	328	GLU	-1	-0.834	-0.937	63.072	4.709	4.709	0.000	0.000	0.000	0.000
309	1	329	SER	0	-0.010	-0.024	66.443	0.005	0.005	0.000	0.000	0.000	0.000
310	1	330	ASN	0	-0.030	-0.026	68.552	-0.088	-0.088	0.000	0.000	0.000	0.000
311	1	331	GLY	0	0.009	0.013	70.511	-0.072	-0.072	0.000	0.000	0.000	0.000
312	1	332	ILE	0	-0.012	-0.016	71.499	0.022	0.022	0.000	0.000	0.000	0.000
313	1	333	ASP	-1	-0.842	-0.904	69.799	4.628	4.628	0.000	0.000	0.000	0.000
314	1	334	GLY	0	0.030	0.008	69.343	0.046	0.046	0.000	0.000	0.000	0.000
315	1	335	ASN	0	-0.042	-0.011	69.092	0.052	0.052	0.000	0.000	0.000	0.000
316	1	336	SER	0	0.023	0.007	69.485	0.022	0.022	0.000	0.000	0.000	0.000
317	1	337	ARG	1	0.774	0.881	65.226	-4.834	-4.834	0.000	0.000	0.000	0.000
318	1	338	SER	0	-0.041	-0.033	64.612	0.092	0.092	0.000	0.000	0.000	0.000
319	1	339	ARG	1	0.788	0.892	61.359	-5.186	-5.186	0.000	0.000	0.000	0.000
320	1	340	LYS	1	0.850	0.915	62.366	-4.805	-4.805	0.000	0.000	0.000	0.000
321	1	341	ASN	0	-0.023	-0.013	58.234	-0.013	-0.013	0.000	0.000	0.000	0.000
322	1	342	GLU	-1	-0.807	-0.867	56.990	5.547	5.547	0.000	0.000	0.000	0.000
323	1	343	GLY	0	0.030	0.020	53.115	0.023	0.023	0.000	0.000	0.000	0.000
324	1	344	SER	0	-0.082	-0.046	50.270	-0.046	-0.046	0.000	0.000	0.000	0.000
325	1	345	TYR	0	-0.031	-0.023	46.080	-0.020	-0.020	0.000	0.000	0.000	0.000
326	1	346	LEU	0	-0.016	-0.009	41.682	-0.110	-0.110	0.000	0.000	0.000	0.000
327	1	347	MET	0	-0.004	0.019	39.813	0.152	0.152	0.000	0.000	0.000	0.000
328	1	348	HIS	0	-0.032	0.001	35.655	0.143	0.143	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(1:21:ASP)