FMO DATABASE

FMODB ID: 6Y7NZ

Calculation Name: 3U0J-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3U0J

Chain ID: B

ChEMBL ID:

UniProt ID: Q88A91

Base Structure: X-ray

Registration Date: 2023-09-22

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	236
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3045532.463172
FMO2-HF: Nuclear repulsion	2949858.683872
FMO2-HF: Total energy	-95673.7793
FMO2-MP2: Total energy	-95950.43082

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(B:29:GLU)

Summations of interaction energy for fragment #1(B:29: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.
131.889	135.042	0.752	-1.112	-2.794	0.006

Interaction energy analysis for fragmet #1(B:29:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.986 / q_NPA : -1.000

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	B	31	HIS	0	0.012	0.003	3.777	-0.085	1.603	-0.021	-0.618	-1.049	0.005
4	B	32	TYR	0	-0.076	-0.073	5.852	-5.535	-5.535	0.000	0.000	0.000	0.000
5	B	33	SER	0	-0.002	-0.005	8.607	0.923	0.923	0.000	0.000	0.000	0.000
6	B	34	THR	0	-0.043	-0.057	10.062	-1.341	-1.341	0.000	0.000	0.000	0.000
7	B	35	GLY	0	0.004	-0.020	12.614	-1.206	-1.206	0.000	0.000	0.000	0.000
8	B	36	GLN	0	-0.029	-0.024	14.600	-1.387	-1.387	0.000	0.000	0.000	0.000
9	B	37	ASP	-1	-0.735	-0.836	11.540	27.185	27.185	0.000	0.000	0.000	0.000
10	B	38	ARG	1	0.863	0.941	13.954	-21.313	-21.313	0.000	0.000	0.000	0.000
11	B	39	HIS	0	-0.007	-0.002	17.594	-1.318	-1.318	0.000	0.000	0.000	0.000
12	B	40	ASP	-1	-0.872	-0.920	16.137	17.866	17.866	0.000	0.000	0.000	0.000
13	B	41	PHE	0	-0.008	-0.020	17.720	-0.896	-0.896	0.000	0.000	0.000	0.000
14	B	42	TYR	0	-0.044	-0.035	19.580	-0.660	-0.660	0.000	0.000	0.000	0.000
15	B	43	ARG	1	0.932	0.952	22.507	-12.793	-12.793	0.000	0.000	0.000	0.000
16	B	44	PHE	0	-0.058	-0.026	20.863	-0.522	-0.522	0.000	0.000	0.000	0.000
17	B	45	ALA	0	0.042	0.000	22.830	-0.527	-0.527	0.000	0.000	0.000	0.000
18	B	46	ALA	0	-0.044	-0.018	24.352	-0.536	-0.536	0.000	0.000	0.000	0.000
19	B	47	ARG	1	0.869	0.935	22.727	-13.509	-13.509	0.000	0.000	0.000	0.000
20	B	48	LEU	0	-0.043	0.007	23.902	-0.199	-0.199	0.000	0.000	0.000	0.000
21	B	49	HIS	0	-0.017	0.005	28.052	-0.496	-0.496	0.000	0.000	0.000	0.000
22	B	50	VAL	0	0.015	-0.008	30.661	0.235	0.235	0.000	0.000	0.000	0.000
23	B	51	ASP	-1	-0.884	-0.955	32.599	8.306	8.306	0.000	0.000	0.000	0.000
24	B	52	ALA	0	0.029	0.017	35.089	-0.052	-0.052	0.000	0.000	0.000	0.000
25	B	53	GLN	0	-0.149	-0.066	38.415	-0.304	-0.304	0.000	0.000	0.000	0.000
26	B	54	CYS	0	-0.068	-0.032	35.549	-0.028	-0.028	0.000	0.000	0.000	0.000
27	B	55	PHE	0	-0.040	-0.022	36.769	-0.105	-0.105	0.000	0.000	0.000	0.000
28	B	56	GLY	0	0.054	0.022	34.032	0.200	0.200	0.000	0.000	0.000	0.000
29	B	57	LEU	0	-0.038	-0.010	30.866	-0.100	-0.100	0.000	0.000	0.000	0.000
30	B	58	SER	0	0.007	-0.015	30.427	0.413	0.413	0.000	0.000	0.000	0.000
31	B	59	ILE	0	0.064	0.020	23.953	0.170	0.170	0.000	0.000	0.000	0.000
32	B	60	ASP	-1	-0.837	-0.893	27.831	11.037	11.037	0.000	0.000	0.000	0.000
33	B	61	ASP	-1	-0.775	-0.860	30.289	9.536	9.536	0.000	0.000	0.000	0.000
34	B	62	LEU	0	-0.071	-0.028	25.859	0.070	0.070	0.000	0.000	0.000	0.000
35	B	63	MET	0	-0.068	-0.026	22.824	0.319	0.319	0.000	0.000	0.000	0.000
36	B	64	ASP	-1	-0.922	-0.930	27.126	9.944	9.944	0.000	0.000	0.000	0.000
37	B	65	LYS	1	0.990	1.002	28.395	-10.974	-10.974	0.000	0.000	0.000	0.000
38	B	66	PHE	0	-0.049	-0.033	24.504	0.007	0.007	0.000	0.000	0.000	0.000
39	B	67	SER	0	-0.078	-0.043	25.262	0.468	0.468	0.000	0.000	0.000	0.000
40	B	68	ASP	-1	-0.802	-0.881	27.173	9.581	9.581	0.000	0.000	0.000	0.000
41	B	69	LYS	1	0.874	0.929	29.267	-8.838	-8.838	0.000	0.000	0.000	0.000
42	B	70	HIS	0	-0.056	-0.048	30.317	-0.177	-0.177	0.000	0.000	0.000	0.000
43	B	71	PHE	0	0.045	0.036	23.889	-0.058	-0.058	0.000	0.000	0.000	0.000
44	B	72	ARG	1	0.828	0.882	21.843	-13.497	-13.497	0.000	0.000	0.000	0.000
45	B	73	ALA	0	-0.071	-0.029	26.682	0.048	0.048	0.000	0.000	0.000	0.000
46	B	74	GLU	-1	-0.929	-0.944	29.900	9.558	9.558	0.000	0.000	0.000	0.000
47	B	75	HIS	1	0.799	0.897	25.748	-10.903	-10.903	0.000	0.000	0.000	0.000
48	B	76	PRO	0	0.046	0.022	24.858	0.495	0.495	0.000	0.000	0.000	0.000
49	B	77	GLU	-1	-0.833	-0.919	21.029	12.852	12.852	0.000	0.000	0.000	0.000
50	B	78	TYR	0	0.008	-0.019	20.014	0.896	0.896	0.000	0.000	0.000	0.000
51	B	79	ARG	1	0.859	0.947	21.316	-13.213	-13.213	0.000	0.000	0.000	0.000
52	B	80	ASP	-1	-0.931	-0.978	17.471	15.428	15.428	0.000	0.000	0.000	0.000
53	B	81	VAL	0	0.005	0.019	16.730	1.233	1.233	0.000	0.000	0.000	0.000
54	B	82	TYR	0	-0.017	-0.012	15.337	-0.679	-0.679	0.000	0.000	0.000	0.000
55	B	83	PRO	0	0.053	0.016	19.306	0.073	0.073	0.000	0.000	0.000	0.000
56	B	84	GLU	-1	-0.820	-0.926	18.812	15.443	15.443	0.000	0.000	0.000	0.000
57	B	85	GLU	-1	-0.743	-0.835	14.172	21.628	21.628	0.000	0.000	0.000	0.000
58	B	86	CYS	0	-0.011	0.005	18.231	-0.090	-0.090	0.000	0.000	0.000	0.000
59	B	87	SER	0	0.014	-0.012	21.352	-0.563	-0.563	0.000	0.000	0.000	0.000
60	B	88	ALA	0	0.015	0.017	17.936	-0.390	-0.390	0.000	0.000	0.000	0.000
61	B	89	ILE	0	-0.012	-0.011	17.968	-0.195	-0.195	0.000	0.000	0.000	0.000
62	B	90	TYR	0	0.030	0.018	20.507	-0.481	-0.481	0.000	0.000	0.000	0.000
63	B	91	MET	0	-0.041	-0.025	22.745	-0.141	-0.141	0.000	0.000	0.000	0.000
64	B	92	HIS	0	-0.014	0.004	19.119	-0.170	-0.170	0.000	0.000	0.000	0.000
65	B	93	THR	0	-0.069	-0.032	22.262	-0.232	-0.232	0.000	0.000	0.000	0.000
66	B	94	ALA	0	0.000	0.026	24.780	-0.454	-0.454	0.000	0.000	0.000	0.000
67	B	95	GLN	0	-0.026	-0.013	27.298	0.202	0.202	0.000	0.000	0.000	0.000
68	B	96	ASP	-1	-0.800	-0.897	29.952	9.978	9.978	0.000	0.000	0.000	0.000
69	B	97	TYR	0	0.036	0.006	26.724	-0.012	-0.012	0.000	0.000	0.000	0.000
70	B	98	SER	0	-0.025	-0.025	27.627	0.126	0.126	0.000	0.000	0.000	0.000
71	B	99	SER	0	-0.005	-0.031	25.353	-0.289	-0.289	0.000	0.000	0.000	0.000
72	B	100	HIS	0	-0.082	-0.051	27.358	-0.388	-0.388	0.000	0.000	0.000	0.000
73	B	101	LEU	0	0.037	0.035	30.842	-0.026	-0.026	0.000	0.000	0.000	0.000
74	B	102	VAL	0	-0.031	-0.035	34.371	-0.051	-0.051	0.000	0.000	0.000	0.000
75	B	103	ARG	1	0.861	0.915	36.898	-7.599	-7.599	0.000	0.000	0.000	0.000
76	B	104	GLY	0	0.009	0.020	39.678	0.039	0.039	0.000	0.000	0.000	0.000
77	B	105	GLU	-1	-0.795	-0.893	37.561	7.900	7.900	0.000	0.000	0.000	0.000
78	B	106	ILE	0	0.003	0.024	31.654	0.091	0.091	0.000	0.000	0.000	0.000
79	B	107	GLY	0	-0.025	-0.018	31.833	-0.174	-0.174	0.000	0.000	0.000	0.000
80	B	108	THR	0	-0.039	-0.022	27.485	-0.199	-0.199	0.000	0.000	0.000	0.000
81	B	109	PRO	0	0.036	0.034	27.576	0.293	0.293	0.000	0.000	0.000	0.000
82	B	110	LEU	0	0.068	0.029	21.531	0.211	0.211	0.000	0.000	0.000	0.000
83	B	111	TYR	0	0.032	0.007	21.780	0.388	0.388	0.000	0.000	0.000	0.000
84	B	112	ARG	1	0.870	0.933	22.020	-10.396	-10.396	0.000	0.000	0.000	0.000
85	B	113	GLU	-1	-0.870	-0.890	22.870	12.497	12.497	0.000	0.000	0.000	0.000
86	B	114	VAL	0	0.028	0.012	17.402	0.384	0.384	0.000	0.000	0.000	0.000
87	B	115	ASN	0	0.022	-0.004	18.769	1.122	1.122	0.000	0.000	0.000	0.000
88	B	116	ASN	0	-0.020	-0.024	19.624	0.316	0.316	0.000	0.000	0.000	0.000
89	B	117	TYR	0	-0.004	-0.010	15.076	-0.315	-0.315	0.000	0.000	0.000	0.000
90	B	118	LEU	0	0.006	-0.003	13.489	0.256	0.256	0.000	0.000	0.000	0.000
91	B	119	ARG	1	0.770	0.868	16.693	-12.817	-12.817	0.000	0.000	0.000	0.000
92	B	120	LEU	0	-0.045	-0.017	19.136	-0.302	-0.302	0.000	0.000	0.000	0.000
93	B	121	GLN	0	0.041	0.037	14.150	0.118	0.118	0.000	0.000	0.000	0.000
94	B	122	HIS	0	-0.064	-0.030	17.361	-0.203	-0.203	0.000	0.000	0.000	0.000
95	B	123	GLU	-1	-0.955	-0.982	16.070	15.813	15.813	0.000	0.000	0.000	0.000
96	B	124	ASN	0	-0.078	-0.041	10.640	1.819	1.819	0.000	0.000	0.000	0.000
97	B	125	SER	0	-0.064	-0.069	8.498	-1.397	-1.397	0.000	0.000	0.000	0.000
98	B	126	GLY	0	-0.024	-0.021	10.791	-1.266	-1.266	0.000	0.000	0.000	0.000
99	B	127	ARG	1	0.886	0.931	6.460	-23.172	-23.172	0.000	0.000	0.000	0.000
100	B	128	GLU	-1	-0.802	-0.919	4.322	34.993	35.245	-0.001	-0.025	-0.226	0.000
101	B	129	ALA	0	-0.008	-0.004	2.463	4.316	5.473	0.754	-0.798	-1.114	0.001
102	B	130	GLU	-1	-0.834	-0.884	3.430	32.842	32.898	0.020	0.329	-0.405	0.000
103	B	131	ILE	0	0.006	0.017	5.890	-4.404	-4.404	0.000	0.000	0.000	0.000
104	B	132	ASP	-1	-0.859	-0.935	7.400	30.540	30.540	0.000	0.000	0.000	0.000
105	B	133	ASN	0	-0.070	-0.013	8.569	-2.611	-2.611	0.000	0.000	0.000	0.000
106	B	134	HIS	0	0.077	0.068	10.525	-2.938	-2.938	0.000	0.000	0.000	0.000
107	B	135	ASP	-1	-0.780	-0.886	13.948	14.816	14.816	0.000	0.000	0.000	0.000
108	B	136	GLU	-1	-0.818	-0.912	17.173	15.622	15.622	0.000	0.000	0.000	0.000
109	B	137	LYS	1	0.726	0.858	18.151	-14.494	-14.494	0.000	0.000	0.000	0.000
110	B	138	LEU	0	0.043	0.010	17.946	-0.119	-0.119	0.000	0.000	0.000	0.000
111	B	139	SER	0	-0.003	-0.004	13.672	0.423	0.423	0.000	0.000	0.000	0.000
112	B	140	PRO	0	0.010	0.011	14.185	1.128	1.128	0.000	0.000	0.000	0.000
113	B	141	HIS	0	-0.009	-0.018	15.815	0.475	0.475	0.000	0.000	0.000	0.000
114	B	142	ILE	0	-0.016	0.000	11.612	0.339	0.339	0.000	0.000	0.000	0.000
115	B	143	LYS	1	0.816	0.910	9.581	-28.786	-28.786	0.000	0.000	0.000	0.000
116	B	144	MET	0	-0.016	0.011	11.651	1.108	1.108	0.000	0.000	0.000	0.000
117	B	145	LEU	0	0.006	-0.003	14.237	0.049	0.049	0.000	0.000	0.000	0.000
118	B	146	SER	0	-0.015	-0.025	9.170	-0.059	-0.059	0.000	0.000	0.000	0.000
119	B	147	SER	0	0.000	-0.007	10.285	1.154	1.154	0.000	0.000	0.000	0.000
120	B	148	ALA	0	-0.031	-0.007	11.272	-0.385	-0.385	0.000	0.000	0.000	0.000
121	B	149	LEU	0	0.000	-0.009	12.801	-0.661	-0.661	0.000	0.000	0.000	0.000
122	B	150	ASN	0	-0.024	-0.023	7.576	-2.300	-2.300	0.000	0.000	0.000	0.000
123	B	151	ARG	1	0.841	0.906	10.992	-24.682	-24.682	0.000	0.000	0.000	0.000
124	B	152	LEU	0	-0.018	-0.003	13.314	-0.892	-0.892	0.000	0.000	0.000	0.000
125	B	153	MET	0	-0.059	-0.028	10.985	-1.344	-1.344	0.000	0.000	0.000	0.000
126	B	154	ASP	-1	-0.813	-0.885	10.536	25.874	25.874	0.000	0.000	0.000	0.000
127	B	155	VAL	0	-0.075	-0.021	13.772	-0.689	-0.689	0.000	0.000	0.000	0.000
128	B	156	ALA	0	-0.041	-0.029	17.402	-0.938	-0.938	0.000	0.000	0.000	0.000
129	B	157	ALA	0	-0.034	0.002	15.672	-0.322	-0.322	0.000	0.000	0.000	0.000
130	B	158	PHE	0	-0.008	0.008	17.598	-0.894	-0.894	0.000	0.000	0.000	0.000
131	B	159	ARG	1	0.928	0.957	18.842	-12.674	-12.674	0.000	0.000	0.000	0.000
132	B	160	GLY	0	0.005	0.001	20.951	-0.521	-0.521	0.000	0.000	0.000	0.000
133	B	161	THR	0	-0.039	-0.026	23.442	0.415	0.415	0.000	0.000	0.000	0.000
134	B	162	VAL	0	-0.002	0.019	22.787	-0.161	-0.161	0.000	0.000	0.000	0.000
135	B	163	TYR	0	-0.016	-0.025	25.998	-0.225	-0.225	0.000	0.000	0.000	0.000
136	B	164	ARG	1	0.938	0.970	22.825	-12.015	-12.015	0.000	0.000	0.000	0.000
137	B	165	GLY	0	0.023	0.008	27.740	-0.259	-0.259	0.000	0.000	0.000	0.000
138	B	166	ILE	0	-0.062	-0.023	26.584	0.221	0.221	0.000	0.000	0.000	0.000
139	B	167	ARG	1	0.943	0.952	30.630	-8.268	-8.268	0.000	0.000	0.000	0.000
140	B	168	GLY	0	-0.021	-0.014	32.812	0.203	0.203	0.000	0.000	0.000	0.000
141	B	169	ASP	-1	-0.915	-0.949	33.939	8.332	8.332	0.000	0.000	0.000	0.000
142	B	170	LEU	0	0.043	0.007	35.443	0.094	0.094	0.000	0.000	0.000	0.000
143	B	171	ASP	-1	-0.820	-0.878	32.622	9.282	9.282	0.000	0.000	0.000	0.000
144	B	172	THR	0	0.028	-0.007	29.746	0.300	0.300	0.000	0.000	0.000	0.000
145	B	173	ILE	0	-0.021	-0.010	31.232	0.206	0.206	0.000	0.000	0.000	0.000
146	B	174	ALA	0	0.010	0.000	32.849	0.093	0.093	0.000	0.000	0.000	0.000
147	B	175	ARG	1	0.848	0.919	26.887	-9.834	-9.834	0.000	0.000	0.000	0.000
148	B	176	LEU	0	-0.007	0.010	26.983	0.267	0.267	0.000	0.000	0.000	0.000
149	B	177	TYR	0	-0.017	-0.029	29.407	0.132	0.132	0.000	0.000	0.000	0.000
150	B	178	HIS	0	0.040	0.032	28.927	-0.176	-0.176	0.000	0.000	0.000	0.000
151	B	179	LEU	0	-0.040	-0.027	24.086	0.103	0.103	0.000	0.000	0.000	0.000
152	B	180	PHE	0	-0.036	-0.027	27.381	0.141	0.141	0.000	0.000	0.000	0.000
153	B	181	ASP	-1	-0.914	-0.951	29.054	8.707	8.707	0.000	0.000	0.000	0.000
154	B	182	THR	0	-0.136	-0.078	28.654	0.008	0.008	0.000	0.000	0.000	0.000
155	B	183	GLY	0	-0.012	0.008	26.521	0.181	0.181	0.000	0.000	0.000	0.000
156	B	184	GLY	0	-0.051	-0.014	23.486	0.499	0.499	0.000	0.000	0.000	0.000
157	B	185	ARG	1	0.861	0.906	15.218	-15.667	-15.667	0.000	0.000	0.000	0.000
158	B	186	TYR	0	-0.017	-0.003	20.760	-0.302	-0.302	0.000	0.000	0.000	0.000
159	B	187	VAL	0	-0.008	-0.016	15.581	0.520	0.520	0.000	0.000	0.000	0.000
160	B	188	GLU	-1	-0.800	-0.883	17.203	12.960	12.960	0.000	0.000	0.000	0.000
161	B	189	PRO	0	0.043	-0.002	14.838	0.767	0.767	0.000	0.000	0.000	0.000
162	B	190	ALA	0	-0.033	0.000	14.462	0.891	0.891	0.000	0.000	0.000	0.000
163	B	191	PHE	0	0.029	0.014	12.554	0.159	0.159	0.000	0.000	0.000	0.000
164	B	192	MET	0	-0.068	-0.018	16.689	-1.070	-1.070	0.000	0.000	0.000	0.000
165	B	193	SER	0	0.003	0.015	19.271	0.207	0.207	0.000	0.000	0.000	0.000
166	B	194	THR	0	-0.051	-0.052	21.833	-0.463	-0.463	0.000	0.000	0.000	0.000
167	B	195	THR	0	0.060	0.017	24.305	-0.005	-0.005	0.000	0.000	0.000	0.000
168	B	196	ARG	1	0.819	0.883	24.949	-11.453	-11.453	0.000	0.000	0.000	0.000
169	B	197	ILE	0	-0.030	0.000	28.254	-0.273	-0.273	0.000	0.000	0.000	0.000
170	B	198	LYS	1	0.912	0.958	31.843	-8.555	-8.555	0.000	0.000	0.000	0.000
171	B	199	ASP	-1	-0.868	-0.935	33.385	8.202	8.202	0.000	0.000	0.000	0.000
172	B	200	SER	0	0.023	0.007	31.718	-0.213	-0.213	0.000	0.000	0.000	0.000
173	B	201	ALA	0	-0.043	-0.008	30.751	0.135	0.135	0.000	0.000	0.000	0.000
174	B	202	GLN	0	-0.018	-0.010	31.966	-0.220	-0.220	0.000	0.000	0.000	0.000
175	B	203	VAL	0	-0.001	0.003	32.577	-0.026	-0.026	0.000	0.000	0.000	0.000
176	B	204	PHE	0	0.002	-0.009	32.315	-0.157	-0.157	0.000	0.000	0.000	0.000
177	B	205	GLU	-1	-0.858	-0.910	37.689	7.882	7.882	0.000	0.000	0.000	0.000
178	B	206	PRO	0	-0.005	0.022	41.006	0.065	0.065	0.000	0.000	0.000	0.000
179	B	207	GLY	0	-0.005	-0.010	43.298	-0.075	-0.075	0.000	0.000	0.000	0.000
180	B	208	THR	0	-0.042	-0.036	38.368	0.019	0.019	0.000	0.000	0.000	0.000
181	B	209	PRO	0	0.031	0.006	36.877	-0.038	-0.038	0.000	0.000	0.000	0.000
182	B	210	ASN	0	-0.022	0.007	32.668	-0.033	-0.033	0.000	0.000	0.000	0.000
183	B	211	ASN	0	0.030	0.013	35.346	0.027	0.027	0.000	0.000	0.000	0.000
184	B	212	ILE	0	0.005	0.010	30.581	-0.089	-0.089	0.000	0.000	0.000	0.000
185	B	213	ALA	0	0.045	0.027	31.527	0.195	0.195	0.000	0.000	0.000	0.000
186	B	214	PHE	0	-0.003	-0.014	25.966	0.040	0.040	0.000	0.000	0.000	0.000
187	B	215	GLN	0	0.002	-0.005	28.235	-0.151	-0.151	0.000	0.000	0.000	0.000
188	B	216	ILE	0	0.013	0.014	21.616	0.051	0.051	0.000	0.000	0.000	0.000
189	B	217	SER	0	0.008	0.019	22.835	-0.241	-0.241	0.000	0.000	0.000	0.000
190	B	218	LEU	0	-0.013	-0.012	18.575	0.387	0.387	0.000	0.000	0.000	0.000
191	B	219	LYS	1	0.858	0.902	16.338	-14.869	-14.869	0.000	0.000	0.000	0.000
192	B	220	ARG	1	0.789	0.856	10.609	-22.597	-22.597	0.000	0.000	0.000	0.000
193	B	221	GLY	0	0.045	0.030	15.504	0.436	0.436	0.000	0.000	0.000	0.000
194	B	222	ALA	0	0.047	0.024	15.668	-0.085	-0.085	0.000	0.000	0.000	0.000
195	B	223	ASP	-1	-0.744	-0.825	17.595	11.839	11.839	0.000	0.000	0.000	0.000
196	B	224	ILE	0	0.023	0.002	19.094	0.247	0.247	0.000	0.000	0.000	0.000
197	B	225	SER	0	-0.037	-0.038	21.725	-0.417	-0.417	0.000	0.000	0.000	0.000
198	B	226	GLY	0	-0.003	-0.006	24.544	-0.384	-0.384	0.000	0.000	0.000	0.000
199	B	227	SER	0	-0.031	-0.038	22.335	-0.186	-0.186	0.000	0.000	0.000	0.000
200	B	228	SER	0	-0.004	-0.016	24.453	-0.149	-0.149	0.000	0.000	0.000	0.000
201	B	229	GLN	0	-0.044	-0.046	25.799	-0.343	-0.343	0.000	0.000	0.000	0.000
202	B	230	ALA	0	0.001	0.002	28.444	-0.472	-0.472	0.000	0.000	0.000	0.000
203	B	231	PRO	0	0.030	0.024	28.404	0.074	0.074	0.000	0.000	0.000	0.000
204	B	232	SER	0	-0.023	-0.009	29.487	0.066	0.066	0.000	0.000	0.000	0.000
205	B	233	GLU	-1	-0.956	-0.969	29.029	9.909	9.909	0.000	0.000	0.000	0.000
206	B	234	GLU	-1	-0.918	-0.965	27.967	10.267	10.267	0.000	0.000	0.000	0.000
207	B	235	GLU	-1	-0.837	-0.916	23.548	12.531	12.531	0.000	0.000	0.000	0.000
208	B	236	ILE	0	-0.030	-0.008	19.812	0.344	0.344	0.000	0.000	0.000	0.000
209	B	237	MET	0	-0.040	-0.003	17.220	-0.027	-0.027	0.000	0.000	0.000	0.000
210	B	238	LEU	0	-0.059	-0.035	15.600	0.559	0.559	0.000	0.000	0.000	0.000
211	B	239	PRO	0	0.058	0.014	10.486	-0.475	-0.475	0.000	0.000	0.000	0.000
212	B	240	MET	0	0.006	0.007	8.895	-1.301	-1.301	0.000	0.000	0.000	0.000
213	B	241	MET	0	-0.067	-0.006	10.658	0.535	0.535	0.000	0.000	0.000	0.000
214	B	242	SER	0	0.000	0.032	12.345	-0.024	-0.024	0.000	0.000	0.000	0.000
215	B	243	GLU	-1	-0.811	-0.913	13.293	17.544	17.544	0.000	0.000	0.000	0.000
216	B	244	PHE	0	-0.042	-0.042	16.202	-0.055	-0.055	0.000	0.000	0.000	0.000
217	B	245	VAL	0	0.037	0.026	19.592	-0.112	-0.112	0.000	0.000	0.000	0.000
218	B	246	ILE	0	-0.016	-0.017	22.215	-0.060	-0.060	0.000	0.000	0.000	0.000
219	B	247	GLU	-1	-0.879	-0.932	24.424	11.065	11.065	0.000	0.000	0.000	0.000
220	B	248	HIS	0	-0.014	-0.015	27.616	-0.477	-0.477	0.000	0.000	0.000	0.000
221	B	249	ALA	0	0.020	0.009	30.391	0.257	0.257	0.000	0.000	0.000	0.000
222	B	250	SER	0	-0.028	-0.002	32.793	-0.174	-0.174	0.000	0.000	0.000	0.000
223	B	251	ALA	0	0.010	0.015	36.248	0.110	0.110	0.000	0.000	0.000	0.000
224	B	252	LEU	0	-0.024	-0.022	36.203	0.011	0.011	0.000	0.000	0.000	0.000
225	B	253	SER	0	0.016	0.006	40.191	-0.147	-0.147	0.000	0.000	0.000	0.000
226	B	254	GLU	-1	-0.852	-0.903	42.013	7.398	7.398	0.000	0.000	0.000	0.000
227	B	255	GLY	0	-0.023	-0.031	41.546	-0.115	-0.115	0.000	0.000	0.000	0.000
228	B	256	LYS	1	0.758	0.874	37.875	-7.662	-7.662	0.000	0.000	0.000	0.000
229	B	257	HIS	0	0.008	0.017	34.716	-0.056	-0.056	0.000	0.000	0.000	0.000
230	B	258	LEU	0	-0.009	0.005	31.620	0.161	0.161	0.000	0.000	0.000	0.000
231	B	259	PHE	0	0.023	0.007	28.602	-0.068	-0.068	0.000	0.000	0.000	0.000
232	B	260	VAL	0	-0.037	-0.016	27.463	0.188	0.188	0.000	0.000	0.000	0.000
233	B	261	LEU	0	-0.005	-0.016	22.492	0.102	0.102	0.000	0.000	0.000	0.000
234	B	262	SER	0	-0.031	-0.006	22.095	0.146	0.146	0.000	0.000	0.000	0.000
235	B	263	GLN	0	0.057	0.034	14.960	-0.282	-0.282	0.000	0.000	0.000	0.000
236	B	264	ILE	0	-0.023	0.002	13.359	0.055	0.055	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:29:GLU)