FMO DATABASE

FMODB ID: 664ZZ

Calculation Name: 3DB9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DB9

Chain ID: A

ChEMBL ID:

UniProt ID: Q8U919

Base Structure: X-ray

Registration Date: 2023-03-14

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	241
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2852490.962925
FMO2-HF: Nuclear repulsion	2761178.023145
FMO2-HF: Total energy	-91312.93978
FMO2-MP2: Total energy	-91575.96439

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:11:THR)

Summations of interaction energy for fragment #1(A:11:THR)

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.
-0.351	3.59	0.032	-1.943	-2.03	0.001

Interaction energy analysis for fragmet #1(A:11:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.049

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	13	ALA	0	-0.039	-0.012	3.558	-0.404	2.713	0.001	-1.670	-1.448	0.002
4	A	14	GLU	-1	-0.789	-0.883	5.525	-0.612	-0.612	0.000	0.000	0.000	0.000
5	A	15	ALA	0	-0.063	-0.035	6.332	-0.558	-0.558	0.000	0.000	0.000	0.000
6	A	16	ALA	0	0.034	0.027	7.352	0.319	0.319	0.000	0.000	0.000	0.000
7	A	17	ARG	1	0.887	0.916	9.109	1.065	1.065	0.000	0.000	0.000	0.000
8	A	18	LYS	1	0.908	0.968	10.840	1.623	1.623	0.000	0.000	0.000	0.000
9	A	19	ALA	0	0.003	-0.001	12.133	0.113	0.113	0.000	0.000	0.000	0.000
10	A	20	ARG	1	0.788	0.873	11.481	0.530	0.530	0.000	0.000	0.000	0.000
11	A	21	ALA	0	-0.008	0.001	15.532	0.076	0.076	0.000	0.000	0.000	0.000
12	A	22	THR	0	-0.042	-0.025	16.742	0.055	0.055	0.000	0.000	0.000	0.000
13	A	23	TYR	0	0.014	-0.005	16.046	0.016	0.016	0.000	0.000	0.000	0.000
14	A	24	ARG	1	0.796	0.871	18.957	0.349	0.349	0.000	0.000	0.000	0.000
15	A	25	ASP	-1	-0.959	-0.970	21.734	-0.381	-0.381	0.000	0.000	0.000	0.000
16	A	26	GLY	0	-0.005	0.008	23.757	0.022	0.022	0.000	0.000	0.000	0.000
17	A	27	LEU	0	-0.078	-0.038	20.005	0.016	0.016	0.000	0.000	0.000	0.000
18	A	28	VAL	0	-0.013	-0.010	21.947	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	29	ALA	0	-0.008	-0.013	20.465	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	30	PRO	0	0.011	0.003	20.409	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	31	THR	0	0.003	-0.016	15.570	-0.037	-0.037	0.000	0.000	0.000	0.000
22	A	32	SER	0	-0.040	-0.015	15.021	-0.033	-0.033	0.000	0.000	0.000	0.000
23	A	33	GLY	0	0.003	0.000	13.114	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	34	ILE	0	-0.020	-0.004	11.868	-0.178	-0.178	0.000	0.000	0.000	0.000
25	A	35	ALA	0	-0.016	-0.008	8.113	0.048	0.048	0.000	0.000	0.000	0.000
26	A	36	PRO	0	0.010	0.014	7.360	0.126	0.126	0.000	0.000	0.000	0.000
27	A	37	GLY	0	0.057	0.022	5.565	-0.606	-0.606	0.000	0.000	0.000	0.000
28	A	38	PHE	0	-0.071	-0.023	3.248	0.476	1.106	0.029	-0.213	-0.447	-0.001
29	A	39	THR	0	-0.024	-0.026	7.253	-0.054	-0.054	0.000	0.000	0.000	0.000
30	A	40	GLN	0	0.007	0.024	10.728	-0.036	-0.036	0.000	0.000	0.000	0.000
31	A	41	ALA	0	0.000	-0.001	13.739	0.058	0.058	0.000	0.000	0.000	0.000
32	A	42	ASN	0	0.029	-0.007	17.172	-0.042	-0.042	0.000	0.000	0.000	0.000
33	A	43	MET	0	0.015	0.023	20.791	0.021	0.021	0.000	0.000	0.000	0.000
34	A	44	ILE	0	-0.032	-0.013	22.788	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	45	VAL	0	0.013	0.015	25.878	0.012	0.012	0.000	0.000	0.000	0.000
36	A	46	LEU	0	-0.004	-0.003	28.402	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	47	PRO	0	0.055	0.028	32.022	0.002	0.002	0.000	0.000	0.000	0.000
38	A	48	ARG	1	0.966	0.994	33.915	-0.028	-0.028	0.000	0.000	0.000	0.000
39	A	49	ASP	-1	-0.888	-0.952	34.917	0.012	0.012	0.000	0.000	0.000	0.000
40	A	50	TRP	0	0.033	0.021	35.218	0.005	0.005	0.000	0.000	0.000	0.000
41	A	51	ALA	0	0.017	0.020	31.498	0.005	0.005	0.000	0.000	0.000	0.000
42	A	52	PHE	0	-0.012	-0.003	32.176	0.010	0.010	0.000	0.000	0.000	0.000
43	A	53	ASP	-1	-0.756	-0.864	34.030	0.038	0.038	0.000	0.000	0.000	0.000
44	A	54	PHE	0	0.043	0.018	26.918	0.003	0.003	0.000	0.000	0.000	0.000
45	A	55	LEU	0	0.034	0.024	28.457	0.007	0.007	0.000	0.000	0.000	0.000
46	A	56	LEU	0	-0.049	-0.020	30.385	0.011	0.011	0.000	0.000	0.000	0.000
47	A	57	TYR	0	0.029	-0.010	30.857	0.006	0.006	0.000	0.000	0.000	0.000
48	A	58	ALA	0	0.061	0.016	26.843	0.002	0.002	0.000	0.000	0.000	0.000
49	A	59	GLN	0	-0.044	-0.023	28.514	0.002	0.002	0.000	0.000	0.000	0.000
50	A	60	ARG	1	0.861	0.930	29.740	-0.062	-0.062	0.000	0.000	0.000	0.000
51	A	61	ASN	0	-0.069	-0.028	30.461	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	62	PRO	0	0.070	0.034	25.893	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	63	LYS	1	0.848	0.915	24.663	-0.114	-0.114	0.000	0.000	0.000	0.000
54	A	64	PRO	0	0.006	-0.011	25.035	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	65	CYS	0	-0.061	-0.007	25.543	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	66	PRO	0	0.026	0.023	20.835	0.005	0.005	0.000	0.000	0.000	0.000
57	A	67	VAL	0	-0.036	-0.034	21.004	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	68	LEU	0	-0.014	-0.006	15.223	0.029	0.029	0.000	0.000	0.000	0.000
59	A	69	ASP	-1	-0.776	-0.869	18.342	0.179	0.179	0.000	0.000	0.000	0.000
60	A	70	VAL	0	-0.078	-0.048	20.339	-0.029	-0.029	0.000	0.000	0.000	0.000
61	A	71	SER	0	0.009	0.029	23.655	0.013	0.013	0.000	0.000	0.000	0.000
62	A	72	ASP	-1	-0.840	-0.931	24.770	0.056	0.056	0.000	0.000	0.000	0.000
63	A	73	PRO	0	-0.087	-0.062	28.100	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	74	GLY	0	0.038	0.035	30.604	0.000	0.000	0.000	0.000	0.000	0.000
65	A	75	SER	0	-0.080	-0.034	26.062	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	76	PRO	0	-0.004	0.002	24.944	0.007	0.007	0.000	0.000	0.000	0.000
67	A	77	THR	0	-0.004	-0.001	20.827	-0.024	-0.024	0.000	0.000	0.000	0.000
68	A	78	THR	0	-0.008	-0.047	17.112	0.016	0.016	0.000	0.000	0.000	0.000
69	A	79	LEU	0	0.014	0.000	16.953	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	80	LEU	0	-0.062	-0.020	13.787	0.069	0.069	0.000	0.000	0.000	0.000
71	A	81	ALA	0	0.016	-0.005	12.454	0.006	0.006	0.000	0.000	0.000	0.000
72	A	82	PRO	0	0.027	0.017	13.175	-0.054	-0.054	0.000	0.000	0.000	0.000
73	A	83	GLY	0	-0.019	-0.001	15.509	-0.071	-0.071	0.000	0.000	0.000	0.000
74	A	84	ALA	0	-0.044	-0.020	16.021	-0.054	-0.054	0.000	0.000	0.000	0.000
75	A	85	ASP	-1	-0.799	-0.880	17.916	-0.114	-0.114	0.000	0.000	0.000	0.000
76	A	86	LEU	0	0.007	-0.012	19.688	-0.022	-0.022	0.000	0.000	0.000	0.000
77	A	87	ARG	1	0.772	0.879	22.256	0.143	0.143	0.000	0.000	0.000	0.000
78	A	88	THR	0	0.027	0.004	21.949	0.005	0.005	0.000	0.000	0.000	0.000
79	A	89	ASP	-1	-0.752	-0.838	17.838	-0.336	-0.336	0.000	0.000	0.000	0.000
80	A	90	LEU	0	-0.027	-0.020	18.096	-0.025	-0.025	0.000	0.000	0.000	0.000
81	A	91	PRO	0	-0.019	0.012	18.822	0.015	0.015	0.000	0.000	0.000	0.000
82	A	92	LEU	0	-0.023	-0.015	21.697	0.010	0.010	0.000	0.000	0.000	0.000
83	A	93	TYR	0	-0.017	-0.019	23.003	0.003	0.003	0.000	0.000	0.000	0.000
84	A	94	ARG	1	0.772	0.848	26.689	0.108	0.108	0.000	0.000	0.000	0.000
85	A	95	ILE	0	0.008	0.019	29.782	0.009	0.009	0.000	0.000	0.000	0.000
86	A	96	TRP	0	-0.010	-0.031	29.933	0.001	0.001	0.000	0.000	0.000	0.000
87	A	97	ARG	1	0.801	0.856	34.830	0.070	0.070	0.000	0.000	0.000	0.000
88	A	98	ASP	-1	-0.885	-0.951	38.374	-0.030	-0.030	0.000	0.000	0.000	0.000
89	A	99	GLY	0	-0.010	0.006	37.977	0.001	0.001	0.000	0.000	0.000	0.000
90	A	100	LYS	1	0.835	0.917	38.099	0.033	0.033	0.000	0.000	0.000	0.000
91	A	101	LEU	0	-0.009	0.004	32.689	0.000	0.000	0.000	0.000	0.000	0.000
92	A	102	ALA	0	-0.057	-0.033	35.672	0.002	0.002	0.000	0.000	0.000	0.000
93	A	103	GLU	-1	-0.857	-0.916	33.384	-0.098	-0.098	0.000	0.000	0.000	0.000
94	A	104	GLU	-1	-0.782	-0.871	29.165	-0.127	-0.127	0.000	0.000	0.000	0.000
95	A	105	THR	0	-0.011	-0.002	30.270	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	106	ALA	0	0.020	-0.005	26.647	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	107	ASP	-1	-0.804	-0.879	25.927	-0.170	-0.170	0.000	0.000	0.000	0.000
98	A	108	ALA	0	0.012	0.015	26.988	0.013	0.013	0.000	0.000	0.000	0.000
99	A	109	THR	0	-0.045	-0.047	28.146	0.018	0.018	0.000	0.000	0.000	0.000
100	A	110	SER	0	-0.015	-0.008	29.955	0.011	0.011	0.000	0.000	0.000	0.000
101	A	111	ALA	0	0.007	0.008	31.787	0.008	0.008	0.000	0.000	0.000	0.000
102	A	112	TRP	0	0.004	-0.033	25.654	0.012	0.012	0.000	0.000	0.000	0.000
103	A	113	ALA	0	-0.029	-0.002	31.573	0.008	0.008	0.000	0.000	0.000	0.000
104	A	114	GLU	-1	-0.846	-0.887	34.590	-0.056	-0.056	0.000	0.000	0.000	0.000
105	A	115	ARG	1	0.894	0.941	35.551	0.033	0.033	0.000	0.000	0.000	0.000
106	A	116	ASP	-1	-0.875	-0.930	34.634	-0.027	-0.027	0.000	0.000	0.000	0.000
107	A	117	ASP	-1	-0.905	-0.956	33.911	0.001	0.001	0.000	0.000	0.000	0.000
108	A	118	LEU	0	-0.009	-0.010	30.187	0.009	0.009	0.000	0.000	0.000	0.000
109	A	119	VAL	0	-0.017	0.017	28.118	0.002	0.002	0.000	0.000	0.000	0.000
110	A	120	ALA	0	0.024	0.010	24.436	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	121	PHE	0	-0.012	-0.017	23.827	0.022	0.022	0.000	0.000	0.000	0.000
112	A	122	LEU	0	0.031	0.026	18.238	-0.024	-0.024	0.000	0.000	0.000	0.000
113	A	123	ILE	0	0.009	-0.019	20.404	0.032	0.032	0.000	0.000	0.000	0.000
114	A	124	GLY	0	-0.060	0.001	18.677	0.005	0.005	0.000	0.000	0.000	0.000
115	A	125	CYS	0	0.016	0.001	16.694	0.016	0.016	0.000	0.000	0.000	0.000
116	A	126	SER	0	0.014	0.017	16.042	0.012	0.012	0.000	0.000	0.000	0.000
117	A	127	PHE	0	-0.042	-0.020	12.483	-0.068	-0.068	0.000	0.000	0.000	0.000
118	A	128	THR	0	0.074	0.030	13.351	-0.060	-0.060	0.000	0.000	0.000	0.000
119	A	129	PHE	0	-0.060	-0.052	14.332	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	130	GLU	-1	-0.807	-0.887	14.208	-0.085	-0.085	0.000	0.000	0.000	0.000
121	A	131	THR	0	-0.078	-0.049	10.016	-0.102	-0.102	0.000	0.000	0.000	0.000
122	A	132	PRO	0	0.063	0.043	10.836	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	133	MET	0	-0.048	-0.014	12.949	0.016	0.016	0.000	0.000	0.000	0.000
124	A	134	VAL	0	0.021	0.012	14.896	0.009	0.009	0.000	0.000	0.000	0.000
125	A	135	GLU	-1	-0.877	-0.919	10.227	-0.137	-0.137	0.000	0.000	0.000	0.000
126	A	136	ALA	0	-0.039	-0.009	14.287	0.032	0.032	0.000	0.000	0.000	0.000
127	A	137	GLY	0	-0.009	0.003	17.210	0.008	0.008	0.000	0.000	0.000	0.000
128	A	138	ILE	0	-0.046	-0.018	19.152	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	147	SER	0	-0.036	-0.024	24.164	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	148	ASN	0	-0.076	-0.053	24.316	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	149	VAL	0	0.006	0.004	22.566	0.012	0.012	0.000	0.000	0.000	0.000
132	A	150	PRO	0	0.035	0.028	25.806	0.010	0.010	0.000	0.000	0.000	0.000
133	A	151	MET	0	0.000	-0.001	25.088	0.010	0.010	0.000	0.000	0.000	0.000
134	A	152	TYR	0	-0.028	-0.030	30.285	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	153	LEU	0	-0.017	-0.013	32.858	0.006	0.006	0.000	0.000	0.000	0.000
136	A	154	THR	0	-0.036	-0.018	33.665	0.003	0.003	0.000	0.000	0.000	0.000
137	A	155	ASN	0	-0.008	-0.024	36.466	0.002	0.002	0.000	0.000	0.000	0.000
138	A	156	ARG	1	0.928	0.938	32.858	-0.048	-0.048	0.000	0.000	0.000	0.000
139	A	157	PRO	0	-0.008	0.008	36.330	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	158	CYS	0	-0.058	-0.028	33.199	0.007	0.007	0.000	0.000	0.000	0.000
141	A	159	ARG	1	0.879	0.923	33.406	-0.091	-0.091	0.000	0.000	0.000	0.000
142	A	160	PRO	0	0.020	0.010	35.895	0.002	0.002	0.000	0.000	0.000	0.000
143	A	161	ALA	0	-0.017	0.001	35.442	0.007	0.007	0.000	0.000	0.000	0.000
144	A	162	GLY	0	0.005	0.018	37.394	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	163	ARG	1	0.738	0.821	38.969	-0.019	-0.019	0.000	0.000	0.000	0.000
146	A	164	LEU	0	-0.007	0.029	33.536	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	165	LYS	1	0.946	0.953	37.414	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	166	GLY	0	0.053	0.023	36.731	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	167	ASN	0	-0.026	-0.008	36.505	0.008	0.008	0.000	0.000	0.000	0.000
150	A	168	MET	0	0.008	0.034	30.308	0.000	0.000	0.000	0.000	0.000	0.000
151	A	169	VAL	0	0.005	0.020	29.823	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	170	VAL	0	-0.051	-0.034	28.628	0.008	0.008	0.000	0.000	0.000	0.000
153	A	171	SER	0	0.002	-0.003	25.051	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	172	MET	0	-0.040	-0.001	27.070	0.014	0.014	0.000	0.000	0.000	0.000
155	A	173	ARG	1	0.825	0.873	18.943	0.031	0.031	0.000	0.000	0.000	0.000
156	A	174	PRO	0	0.043	0.028	26.209	0.015	0.015	0.000	0.000	0.000	0.000
157	A	175	ILE	0	-0.006	-0.008	23.407	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	176	PRO	0	0.047	0.021	25.617	0.007	0.007	0.000	0.000	0.000	0.000
159	A	177	ALA	0	0.045	0.011	27.979	0.011	0.011	0.000	0.000	0.000	0.000
160	A	178	SER	0	-0.068	-0.038	28.826	0.008	0.008	0.000	0.000	0.000	0.000
161	A	179	ARG	1	0.891	0.941	22.706	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	180	VAL	0	0.019	0.023	24.715	0.005	0.005	0.000	0.000	0.000	0.000
163	A	181	ALA	0	0.018	0.007	26.005	0.008	0.008	0.000	0.000	0.000	0.000
164	A	182	ASP	-1	-0.869	-0.930	21.945	0.126	0.126	0.000	0.000	0.000	0.000
165	A	183	ALA	0	0.043	0.016	21.215	0.018	0.018	0.000	0.000	0.000	0.000
166	A	184	ALA	0	-0.010	0.012	21.470	0.010	0.010	0.000	0.000	0.000	0.000
167	A	185	THR	0	-0.047	-0.043	22.058	0.024	0.024	0.000	0.000	0.000	0.000
168	A	186	ILE	0	-0.054	-0.025	15.580	0.043	0.043	0.000	0.000	0.000	0.000
169	A	187	SER	0	-0.006	-0.022	16.892	0.033	0.033	0.000	0.000	0.000	0.000
170	A	188	GLY	0	-0.043	-0.014	18.647	0.004	0.004	0.000	0.000	0.000	0.000
171	A	189	ARG	1	0.930	0.992	14.146	-0.334	-0.334	0.000	0.000	0.000	0.000
172	A	197	PRO	0	0.050	0.033	23.492	0.007	0.007	0.000	0.000	0.000	0.000
173	A	198	VAL	0	-0.085	-0.052	26.064	0.010	0.010	0.000	0.000	0.000	0.000
174	A	199	HIS	0	-0.024	-0.009	29.349	0.005	0.005	0.000	0.000	0.000	0.000
175	A	200	VAL	0	-0.001	-0.003	29.568	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	201	GLY	0	0.021	0.017	32.068	0.001	0.001	0.000	0.000	0.000	0.000
177	A	202	ALA	0	-0.001	-0.009	34.760	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	203	PRO	0	0.068	0.044	35.561	0.003	0.003	0.000	0.000	0.000	0.000
179	A	204	GLU	-1	-0.792	-0.897	37.299	0.010	0.010	0.000	0.000	0.000	0.000
180	A	205	GLN	0	-0.085	-0.038	38.795	0.004	0.004	0.000	0.000	0.000	0.000
181	A	206	ILE	0	-0.045	-0.010	33.800	0.004	0.004	0.000	0.000	0.000	0.000
182	A	207	GLY	0	-0.006	-0.009	37.866	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	208	ILE	0	-0.027	-0.002	34.572	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	209	SER	0	-0.014	-0.025	39.054	0.001	0.001	0.000	0.000	0.000	0.000
185	A	210	ASP	-1	-0.814	-0.891	40.428	-0.031	-0.031	0.000	0.000	0.000	0.000
186	A	211	LEU	0	-0.020	0.002	34.005	0.000	0.000	0.000	0.000	0.000	0.000
187	A	212	SER	0	-0.024	-0.027	35.933	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	213	LYS	1	0.830	0.915	37.447	0.044	0.044	0.000	0.000	0.000	0.000
189	A	214	PRO	0	0.032	0.032	33.258	0.006	0.006	0.000	0.000	0.000	0.000
190	A	215	ASP	-1	-0.833	-0.906	34.749	-0.028	-0.028	0.000	0.000	0.000	0.000
191	A	216	PHE	0	-0.076	-0.052	31.223	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	217	GLY	0	-0.045	-0.007	32.278	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	218	ASP	-1	-0.747	-0.884	29.139	-0.114	-0.114	0.000	0.000	0.000	0.000
194	A	219	ALA	0	-0.016	-0.031	31.589	0.010	0.010	0.000	0.000	0.000	0.000
195	A	220	VAL	0	-0.030	0.002	27.803	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	221	ARG	1	0.831	0.914	30.833	0.075	0.075	0.000	0.000	0.000	0.000
197	A	222	ILE	0	0.024	0.012	30.544	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	223	GLU	-1	-0.830	-0.909	32.113	-0.060	-0.060	0.000	0.000	0.000	0.000
199	A	224	PRO	0	-0.036	-0.039	33.988	0.007	0.007	0.000	0.000	0.000	0.000
200	A	225	GLY	0	0.022	0.020	33.822	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	226	GLU	-1	-0.912	-0.945	28.453	-0.042	-0.042	0.000	0.000	0.000	0.000
202	A	227	VAL	0	-0.026	-0.022	30.404	0.003	0.003	0.000	0.000	0.000	0.000
203	A	228	PRO	0	0.033	0.007	29.900	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	229	VAL	0	-0.013	0.012	26.304	0.011	0.011	0.000	0.000	0.000	0.000
205	A	230	PHE	0	0.022	0.009	27.783	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	231	TRP	0	0.038	0.009	21.997	0.010	0.010	0.000	0.000	0.000	0.000
207	A	232	ALA	0	-0.004	0.000	25.074	-0.011	-0.011	0.000	0.000	0.000	0.000
208	A	233	CYS	0	0.033	0.043	21.474	0.002	0.002	0.000	0.000	0.000	0.000
209	A	234	GLY	0	0.063	-0.007	23.437	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	235	VAL	0	0.027	0.007	25.060	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	236	THR	0	0.007	0.019	27.976	0.000	0.000	0.000	0.000	0.000	0.000
212	A	237	PRO	0	-0.027	-0.014	26.885	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	238	GLN	0	0.028	0.024	27.365	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	239	ALA	0	0.050	0.012	30.340	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	240	ALA	0	-0.034	-0.006	32.968	0.000	0.000	0.000	0.000	0.000	0.000
216	A	241	VAL	0	0.007	0.009	31.918	0.001	0.001	0.000	0.000	0.000	0.000
217	A	242	MET	0	-0.021	0.002	33.948	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	243	ALA	0	-0.012	-0.005	36.369	0.000	0.000	0.000	0.000	0.000	0.000
219	A	244	SER	0	-0.086	-0.061	37.567	0.004	0.004	0.000	0.000	0.000	0.000
220	A	245	GLY	0	-0.021	-0.003	39.671	0.002	0.002	0.000	0.000	0.000	0.000
221	A	246	VAL	0	-0.014	0.000	35.167	0.000	0.000	0.000	0.000	0.000	0.000
222	A	247	PRO	0	-0.009	-0.010	38.367	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	248	PHE	0	-0.030	-0.023	32.864	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	249	ALA	0	0.020	0.012	31.632	0.008	0.008	0.000	0.000	0.000	0.000
225	A	250	ILE	0	0.009	0.015	27.773	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	251	THR	0	-0.055	-0.031	26.284	0.015	0.015	0.000	0.000	0.000	0.000
227	A	252	HIS	0	0.073	0.040	22.115	0.000	0.000	0.000	0.000	0.000	0.000
228	A	253	ALA	0	0.052	0.043	24.275	0.018	0.018	0.000	0.000	0.000	0.000
229	A	254	PRO	0	-0.031	-0.022	23.816	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	255	GLY	0	0.059	0.023	21.494	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	256	HIS	0	-0.063	-0.034	20.338	-0.052	-0.052	0.000	0.000	0.000	0.000
232	A	257	MET	0	-0.023	-0.004	17.576	0.021	0.021	0.000	0.000	0.000	0.000
233	A	258	PHE	0	0.063	0.025	15.359	-0.053	-0.053	0.000	0.000	0.000	0.000
234	A	259	ILE	0	-0.009	0.000	10.841	0.037	0.037	0.000	0.000	0.000	0.000
235	A	260	THR	0	-0.047	-0.030	10.927	0.026	0.026	0.000	0.000	0.000	0.000
236	A	261	ASP	-1	-0.763	-0.870	8.512	-0.740	-0.740	0.000	0.000	0.000	0.000
237	A	262	ILE	0	-0.009	-0.005	7.652	0.392	0.392	0.000	0.000	0.000	0.000
238	A	263	PRO	0	0.044	0.034	4.133	-0.590	-0.396	0.002	-0.060	-0.135	0.000
239	A	264	ASP	-1	-0.767	-0.886	6.078	0.194	0.194	0.000	0.000	0.000	0.000
240	A	265	THR	0	-0.057	-0.040	6.257	-0.119	-0.119	0.000	0.000	0.000	0.000
241	A	266	ALA	0	-0.108	-0.038	8.863	-0.262	-0.262	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:THR)