FMO DATABASE

FMODB ID: M9M7Z

Calculation Name: 2FI7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FI7

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HXJ2

Base Structure: X-ray

Registration Date: 2023-09-26

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	223
LigandCharge	DLY=1,DAR=1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2606825.207807
FMO2-HF: Nuclear repulsion	2518131.258546
FMO2-HF: Total energy	-88693.94926
FMO2-MP2: Total energy	-88957.062139

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:30:ASP)

Summations of interaction energy for fragment #1(A:30: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.
-62.56	-58.115	23.79	-13.697	-14.535	0.122

Interaction energy analysis for fragmet #1(A:30:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.768 / q_NPA : -0.888

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	32	GLY	0	0.054	0.028	1.780	-29.843	-30.507	14.351	-7.657	-6.030	0.074
4	A	33	ARG	1	0.802	0.887	3.370	-50.104	-49.938	0.142	0.853	-1.160	0.009
5	A	34	ASP	-1	-0.803	-0.890	2.313	34.773	39.346	3.860	-4.319	-4.114	0.007
6	A	35	GLU	-1	-0.863	-0.925	1.966	28.059	28.108	5.422	-2.441	-3.029	0.031
7	A	36	ALA	0	-0.022	-0.012	3.932	-13.960	-13.639	0.015	-0.133	-0.202	0.001
8	A	37	ARG	1	0.691	0.818	5.670	-44.741	-44.741	0.000	0.000	0.000	0.000
9	A	38	ASP	-1	-0.816	-0.907	6.901	29.973	29.973	0.000	0.000	0.000	0.000
10	A	39	ALA	0	0.007	0.006	8.118	-4.267	-4.267	0.000	0.000	0.000	0.000
11	A	40	TYR	0	-0.023	-0.024	10.125	-4.368	-4.368	0.000	0.000	0.000	0.000
12	A	41	ILE	0	-0.011	0.000	11.139	-2.532	-2.532	0.000	0.000	0.000	0.000
13	A	42	GLN	0	0.017	0.010	12.269	-3.342	-3.342	0.000	0.000	0.000	0.000
14	A	43	LEU	0	-0.006	0.008	14.314	-1.575	-1.575	0.000	0.000	0.000	0.000
15	A	44	GLY	0	0.009	-0.001	15.955	-1.309	-1.309	0.000	0.000	0.000	0.000
16	A	45	LEU	0	-0.007	-0.012	16.483	-1.259	-1.259	0.000	0.000	0.000	0.000
17	A	46	GLY	0	0.039	0.029	18.565	-0.897	-0.897	0.000	0.000	0.000	0.000
18	A	47	TYR	0	-0.054	-0.038	19.719	-0.791	-0.791	0.000	0.000	0.000	0.000
19	A	48	LEU	0	0.006	0.005	21.837	-0.688	-0.688	0.000	0.000	0.000	0.000
20	A	49	GLN	0	-0.029	-0.012	22.792	-0.670	-0.670	0.000	0.000	0.000	0.000
21	A	50	ARG	1	0.840	0.916	23.507	-12.820	-12.820	0.000	0.000	0.000	0.000
22	A	51	GLY	0	0.028	0.036	26.560	-0.426	-0.426	0.000	0.000	0.000	0.000
23	A	52	ASN	0	-0.071	-0.041	25.356	-0.044	-0.044	0.000	0.000	0.000	0.000
24	A	53	THR	0	0.054	0.016	25.268	0.514	0.514	0.000	0.000	0.000	0.000
25	A	54	GLU	-1	-0.783	-0.874	24.960	12.008	12.008	0.000	0.000	0.000	0.000
26	A	55	GLN	0	-0.042	-0.015	22.191	-0.022	-0.022	0.000	0.000	0.000	0.000
27	A	56	ALA	0	0.012	-0.004	20.806	0.747	0.747	0.000	0.000	0.000	0.000
28	A	57	LYS	1	0.787	0.870	19.754	-10.758	-10.758	0.000	0.000	0.000	0.000
29	A	58	VAL	0	-0.028	-0.003	19.251	0.686	0.686	0.000	0.000	0.000	0.000
30	A	59	PRO	0	-0.038	-0.021	15.628	0.778	0.778	0.000	0.000	0.000	0.000
31	A	60	LEU	0	0.053	0.023	15.002	1.394	1.394	0.000	0.000	0.000	0.000
32	A	61	ARG	1	0.925	0.971	16.055	-14.090	-14.090	0.000	0.000	0.000	0.000
33	A	62	LYS	1	1.006	1.016	13.512	-18.424	-18.424	0.000	0.000	0.000	0.000
34	A	63	ALA	0	0.003	0.002	11.441	1.826	1.826	0.000	0.000	0.000	0.000
35	A	64	LEU	0	-0.044	-0.021	11.908	1.186	1.186	0.000	0.000	0.000	0.000
36	A	65	GLU	-1	-0.949	-0.980	14.083	18.719	18.719	0.000	0.000	0.000	0.000
37	A	66	ILE	0	-0.081	-0.026	7.682	0.948	0.948	0.000	0.000	0.000	0.000
38	A	67	ASP	-1	-0.736	-0.852	8.344	29.797	29.797	0.000	0.000	0.000	0.000
39	A	68	PRO	0	0.036	0.025	10.379	-1.207	-1.207	0.000	0.000	0.000	0.000
40	A	69	SER	0	-0.008	-0.019	11.158	-1.825	-1.825	0.000	0.000	0.000	0.000
41	A	70	SER	0	-0.021	0.006	11.071	-1.168	-1.168	0.000	0.000	0.000	0.000
42	A	71	ALA	0	0.054	0.018	12.499	-1.280	-1.280	0.000	0.000	0.000	0.000
43	A	72	ASP	-1	-0.762	-0.870	13.697	18.066	18.066	0.000	0.000	0.000	0.000
44	A	73	ALA	0	0.004	0.013	13.698	-0.796	-0.796	0.000	0.000	0.000	0.000
45	A	74	HIS	1	0.796	0.884	15.649	-18.070	-18.070	0.000	0.000	0.000	0.000
46	A	75	ALA	0	0.023	0.010	18.202	-0.905	-0.905	0.000	0.000	0.000	0.000
47	A	76	ALA	0	-0.005	-0.003	17.967	-0.793	-0.793	0.000	0.000	0.000	0.000
48	A	77	LEU	0	-0.009	-0.004	19.665	-0.725	-0.725	0.000	0.000	0.000	0.000
49	A	78	ALA	0	-0.004	0.000	21.425	-0.713	-0.713	0.000	0.000	0.000	0.000
50	A	79	VAL	0	0.009	0.007	23.305	-0.598	-0.598	0.000	0.000	0.000	0.000
51	A	80	VAL	0	-0.016	0.007	22.392	-0.520	-0.520	0.000	0.000	0.000	0.000
52	A	81	PHE	0	0.043	0.005	24.511	-0.397	-0.397	0.000	0.000	0.000	0.000
53	A	82	GLN	0	-0.039	-0.022	27.512	-0.026	-0.026	0.000	0.000	0.000	0.000
54	A	83	THR	0	-0.064	-0.044	27.532	-0.428	-0.428	0.000	0.000	0.000	0.000
55	A	84	GLU	-1	-0.859	-0.928	27.892	11.095	11.095	0.000	0.000	0.000	0.000
56	A	85	MET	0	-0.056	-0.019	31.303	-0.393	-0.393	0.000	0.000	0.000	0.000
57	A	86	GLU	-1	-0.842	-0.925	30.502	9.539	9.539	0.000	0.000	0.000	0.000
58	A	87	PRO	0	0.005	-0.010	30.714	0.370	0.370	0.000	0.000	0.000	0.000
59	A	88	LYS	1	0.877	0.917	30.228	-10.010	-10.010	0.000	0.000	0.000	0.000
60	A	89	LEU	0	0.012	0.017	27.570	0.255	0.255	0.000	0.000	0.000	0.000
61	A	90	ALA	0	0.023	0.014	26.698	0.460	0.460	0.000	0.000	0.000	0.000
62	A	91	ASP	-1	-0.736	-0.837	26.403	10.569	10.569	0.000	0.000	0.000	0.000
63	A	92	GLU	-1	-0.822	-0.880	26.038	11.416	11.416	0.000	0.000	0.000	0.000
64	A	93	GLU	-1	-0.812	-0.889	20.932	14.774	14.774	0.000	0.000	0.000	0.000
65	A	94	TYR	0	0.031	-0.010	21.815	0.797	0.797	0.000	0.000	0.000	0.000
66	A	95	ARG	1	0.734	0.842	23.017	-10.098	-10.098	0.000	0.000	0.000	0.000
67	A	96	LYS	1	0.786	0.872	19.940	-12.710	-12.710	0.000	0.000	0.000	0.000
68	A	97	ALA	0	-0.017	-0.002	18.357	0.718	0.718	0.000	0.000	0.000	0.000
69	A	98	LEU	0	-0.040	-0.027	18.652	0.455	0.455	0.000	0.000	0.000	0.000
70	A	99	ALA	0	-0.040	-0.011	20.024	-0.149	-0.149	0.000	0.000	0.000	0.000
71	A	100	SER	0	-0.035	-0.008	14.737	0.604	0.604	0.000	0.000	0.000	0.000
72	A	101	ASP	-1	-0.820	-0.927	16.685	15.736	15.736	0.000	0.000	0.000	0.000
73	A	102	SER	0	-0.013	-0.005	18.770	-0.202	-0.202	0.000	0.000	0.000	0.000
74	A	103	ARG	1	0.787	0.855	21.309	-12.468	-12.468	0.000	0.000	0.000	0.000
75	A	104	ASN	0	0.033	0.026	17.027	-0.574	-0.574	0.000	0.000	0.000	0.000
76	A	105	ALA	0	0.040	0.018	20.707	-0.229	-0.229	0.000	0.000	0.000	0.000
77	A	106	ARG	1	0.819	0.889	17.277	-17.071	-17.071	0.000	0.000	0.000	0.000
78	A	107	VAL	0	0.001	0.003	19.164	-0.368	-0.368	0.000	0.000	0.000	0.000
79	A	108	LEU	0	-0.014	-0.003	22.393	-0.515	-0.515	0.000	0.000	0.000	0.000
80	A	109	ASN	0	0.009	-0.010	25.504	-0.862	-0.862	0.000	0.000	0.000	0.000
81	A	110	ASN	0	-0.029	-0.008	23.052	-0.687	-0.687	0.000	0.000	0.000	0.000
82	A	111	TYR	0	-0.013	-0.026	25.707	-0.360	-0.360	0.000	0.000	0.000	0.000
83	A	112	GLY	0	0.022	0.001	27.530	-0.390	-0.390	0.000	0.000	0.000	0.000
84	A	113	GLY	0	0.005	0.010	30.154	-0.399	-0.399	0.000	0.000	0.000	0.000
85	A	114	PHE	0	0.019	0.023	29.628	-0.333	-0.333	0.000	0.000	0.000	0.000
86	A	115	LEU	0	-0.043	-0.022	30.316	-0.354	-0.354	0.000	0.000	0.000	0.000
87	A	116	TYR	0	-0.027	-0.017	33.395	-0.436	-0.436	0.000	0.000	0.000	0.000
88	A	117	GLU	-1	-0.859	-0.918	32.476	9.573	9.573	0.000	0.000	0.000	0.000
89	A	118	GLN	0	-0.059	-0.040	34.082	-0.283	-0.283	0.000	0.000	0.000	0.000
90	A	119	LYS	1	0.881	0.941	36.790	-7.979	-7.979	0.000	0.000	0.000	0.000
91	A	120	ARG	1	0.831	0.919	31.837	-9.608	-9.608	0.000	0.000	0.000	0.000
92	A	121	TYR	0	0.004	-0.029	36.324	0.242	0.242	0.000	0.000	0.000	0.000
93	A	122	GLU	-1	-0.922	-0.953	37.524	7.787	7.787	0.000	0.000	0.000	0.000
94	A	123	GLU	-1	-0.727	-0.843	31.994	9.741	9.741	0.000	0.000	0.000	0.000
95	A	124	ALA	0	0.012	0.002	32.824	0.273	0.273	0.000	0.000	0.000	0.000
96	A	125	TYR	0	-0.014	-0.020	33.002	0.192	0.192	0.000	0.000	0.000	0.000
97	A	126	GLN	0	0.004	0.004	32.658	0.332	0.332	0.000	0.000	0.000	0.000
98	A	127	ARG	1	0.868	0.930	27.946	-10.089	-10.089	0.000	0.000	0.000	0.000
99	A	128	LEU	0	0.024	0.011	29.078	0.318	0.318	0.000	0.000	0.000	0.000
100	A	129	LEU	0	0.004	0.003	31.226	0.058	0.058	0.000	0.000	0.000	0.000
101	A	130	GLU	-1	-0.751	-0.824	27.172	11.059	11.059	0.000	0.000	0.000	0.000
102	A	131	ALA	0	-0.023	-0.011	26.563	0.267	0.267	0.000	0.000	0.000	0.000
103	A	132	SER	0	-0.111	-0.065	27.517	0.080	0.080	0.000	0.000	0.000	0.000
104	A	133	GLN	0	-0.023	-0.009	27.860	-0.225	-0.225	0.000	0.000	0.000	0.000
105	A	134	ASP	-1	-0.802	-0.898	22.396	13.087	13.087	0.000	0.000	0.000	0.000
106	A	135	THR	0	-0.060	-0.055	25.712	-0.164	-0.164	0.000	0.000	0.000	0.000
107	A	136	LEU	0	-0.024	-0.010	22.377	-0.307	-0.307	0.000	0.000	0.000	0.000
108	A	137	TYR	0	0.027	0.031	22.725	0.182	0.182	0.000	0.000	0.000	0.000
109	A	138	PRO	0	0.000	-0.011	21.895	-0.503	-0.503	0.000	0.000	0.000	0.000
110	A	139	GLU	-1	-0.841	-0.896	24.781	11.168	11.168	0.000	0.000	0.000	0.000
111	A	140	ARG	1	0.868	0.937	26.915	-10.496	-10.496	0.000	0.000	0.000	0.000
112	A	141	SER	0	-0.002	-0.002	28.916	-0.173	-0.173	0.000	0.000	0.000	0.000
113	A	142	ARG	1	0.896	0.939	26.627	-11.651	-11.651	0.000	0.000	0.000	0.000
114	A	143	VAL	0	-0.006	0.010	28.516	-0.115	-0.115	0.000	0.000	0.000	0.000
115	A	144	PHE	0	-0.003	-0.009	31.254	-0.253	-0.253	0.000	0.000	0.000	0.000
116	A	145	GLU	-1	-0.813	-0.885	34.155	8.760	8.760	0.000	0.000	0.000	0.000
117	A	146	ASN	0	-0.006	-0.011	31.008	-0.459	-0.459	0.000	0.000	0.000	0.000
118	A	147	LEU	0	-0.022	-0.008	33.906	-0.229	-0.229	0.000	0.000	0.000	0.000
119	A	148	GLY	0	0.021	0.031	36.616	-0.256	-0.256	0.000	0.000	0.000	0.000
120	A	149	LEU	0	0.035	0.011	36.924	-0.246	-0.246	0.000	0.000	0.000	0.000
121	A	150	VAL	0	0.020	-0.006	36.062	-0.201	-0.201	0.000	0.000	0.000	0.000
122	A	151	SER	0	-0.006	-0.009	39.384	-0.195	-0.195	0.000	0.000	0.000	0.000
123	A	152	LEU	0	-0.009	0.006	42.215	-0.220	-0.220	0.000	0.000	0.000	0.000
124	A	153	GLN	0	-0.040	0.002	41.275	-0.288	-0.288	0.000	0.000	0.000	0.000
125	A	154	MET	0	-0.022	0.000	39.611	-0.196	-0.196	0.000	0.000	0.000	0.000
126	A	155	LYS	1	0.879	0.947	44.488	-6.834	-6.834	0.000	0.000	0.000	0.000
127	A	156	LYS	1	0.895	0.952	42.772	-7.366	-7.366	0.000	0.000	0.000	0.000
128	A	157	PRO	0	0.057	0.022	45.891	0.142	0.142	0.000	0.000	0.000	0.000
129	A	158	ALA	0	0.069	0.029	46.858	0.087	0.087	0.000	0.000	0.000	0.000
130	A	159	GLN	0	-0.015	-0.024	41.540	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	160	ALA	0	-0.001	-0.008	42.261	0.182	0.182	0.000	0.000	0.000	0.000
132	A	161	LYS	1	0.819	0.900	42.346	-6.171	-6.171	0.000	0.000	0.000	0.000
133	A	162	GLU	-1	-0.827	-0.893	40.727	7.813	7.813	0.000	0.000	0.000	0.000
134	A	163	TYR	0	0.040	0.019	37.771	0.138	0.138	0.000	0.000	0.000	0.000
135	A	164	PHE	0	0.037	0.011	38.442	0.226	0.226	0.000	0.000	0.000	0.000
136	A	165	GLU	-1	-0.813	-0.899	39.955	7.053	7.053	0.000	0.000	0.000	0.000
137	A	166	LYS	1	0.728	0.859	36.533	-7.897	-7.897	0.000	0.000	0.000	0.000
138	A	167	SER	0	-0.026	-0.042	35.351	0.261	0.261	0.000	0.000	0.000	0.000
139	A	168	LEU	0	0.033	0.020	35.937	0.154	0.154	0.000	0.000	0.000	0.000
140	A	169	ARG	1	0.869	0.936	38.154	-7.964	-7.964	0.000	0.000	0.000	0.000
141	A	170	LEU	0	-0.047	-0.006	31.508	0.057	0.057	0.000	0.000	0.000	0.000
142	A	171	ASN	0	0.004	-0.005	32.666	0.013	0.013	0.000	0.000	0.000	0.000
143	A	172	ARG	1	0.940	0.957	35.112	-7.680	-7.680	0.000	0.000	0.000	0.000
144	A	173	ASN	0	-0.017	0.009	35.511	-0.382	-0.382	0.000	0.000	0.000	0.000
145	A	174	GLN	0	0.030	0.032	34.385	0.080	0.080	0.000	0.000	0.000	0.000
146	A	175	PRO	0	0.070	0.029	37.763	-0.176	-0.176	0.000	0.000	0.000	0.000
147	A	176	SER	0	-0.007	-0.022	37.192	-0.226	-0.226	0.000	0.000	0.000	0.000
148	A	177	VAL	0	0.006	-0.001	37.438	-0.188	-0.188	0.000	0.000	0.000	0.000
149	A	178	ALA	0	0.008	0.012	40.524	-0.170	-0.170	0.000	0.000	0.000	0.000
150	A	179	LEU	0	0.000	0.007	43.460	-0.222	-0.222	0.000	0.000	0.000	0.000
151	A	180	GLU	-1	-0.826	-0.877	41.988	7.059	7.059	0.000	0.000	0.000	0.000
152	A	181	MET	0	-0.040	-0.011	43.530	-0.132	-0.132	0.000	0.000	0.000	0.000
153	A	182	ALA	0	0.023	0.020	46.069	-0.167	-0.167	0.000	0.000	0.000	0.000
154	A	183	ASP	-1	-0.791	-0.892	48.297	6.245	6.245	0.000	0.000	0.000	0.000
155	A	184	LEU	0	-0.088	-0.034	46.045	-0.124	-0.124	0.000	0.000	0.000	0.000
156	A	185	LEU	0	0.052	0.023	49.003	-0.127	-0.127	0.000	0.000	0.000	0.000
157	A	186	TYR	0	-0.052	-0.022	51.691	-0.156	-0.156	0.000	0.000	0.000	0.000
158	A	187	LYS	1	0.799	0.893	50.126	-6.460	-6.460	0.000	0.000	0.000	0.000
159	A	188	GLU	-1	-0.849	-0.914	50.946	6.182	6.182	0.000	0.000	0.000	0.000
160	A	189	ARG	1	0.905	0.957	55.120	-5.361	-5.361	0.000	0.000	0.000	0.000
161	A	190	GLU	-1	-0.825	-0.898	52.773	5.938	5.938	0.000	0.000	0.000	0.000
162	A	191	TYR	0	0.022	-0.016	54.701	0.057	0.057	0.000	0.000	0.000	0.000
163	A	192	VAL	0	0.034	0.028	55.592	0.044	0.044	0.000	0.000	0.000	0.000
164	A	193	PRO	0	0.037	0.016	51.113	0.068	0.068	0.000	0.000	0.000	0.000
165	A	194	ALA	0	0.004	0.005	50.760	0.145	0.145	0.000	0.000	0.000	0.000
166	A	195	ARG	1	0.852	0.908	51.057	-5.660	-5.660	0.000	0.000	0.000	0.000
167	A	196	GLN	0	-0.005	0.011	49.447	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	197	TYR	0	-0.044	-0.048	43.942	0.204	0.204	0.000	0.000	0.000	0.000
169	A	198	TYR	0	-0.008	-0.013	46.999	0.130	0.130	0.000	0.000	0.000	0.000
170	A	199	ASP	-1	-0.820	-0.906	48.748	6.124	6.124	0.000	0.000	0.000	0.000
171	A	200	LEU	0	-0.030	-0.008	42.719	0.069	0.069	0.000	0.000	0.000	0.000
172	A	201	PHE	0	-0.038	-0.034	44.066	0.167	0.167	0.000	0.000	0.000	0.000
173	A	202	ALA	0	-0.003	0.004	44.931	0.114	0.114	0.000	0.000	0.000	0.000
174	A	203	GLN	0	-0.042	-0.026	44.538	0.081	0.081	0.000	0.000	0.000	0.000
175	A	204	GLY	0	-0.022	-0.009	41.720	0.150	0.150	0.000	0.000	0.000	0.000
176	A	205	GLY	0	-0.041	-0.006	41.927	0.129	0.129	0.000	0.000	0.000	0.000
177	A	206	GLY	0	-0.002	-0.008	43.519	0.045	0.045	0.000	0.000	0.000	0.000
178	A	207	GLN	0	0.021	0.019	44.518	-0.012	-0.012	0.000	0.000	0.000	0.000
179	A	208	ASN	0	-0.024	-0.011	44.622	-0.068	-0.068	0.000	0.000	0.000	0.000
180	A	209	ALA	0	0.058	0.036	47.640	-0.091	-0.091	0.000	0.000	0.000	0.000
181	A	210	ARG	1	0.833	0.868	44.894	-7.025	-7.025	0.000	0.000	0.000	0.000
182	A	211	SER	0	0.005	-0.013	47.387	-0.065	-0.065	0.000	0.000	0.000	0.000
183	A	212	LEU	0	0.002	0.027	49.528	-0.088	-0.088	0.000	0.000	0.000	0.000
184	A	213	LEU	0	-0.004	0.006	52.524	-0.109	-0.109	0.000	0.000	0.000	0.000
185	A	214	LEU	0	-0.038	-0.001	49.773	-0.104	-0.104	0.000	0.000	0.000	0.000
186	A	215	GLY	0	0.036	0.010	53.012	-0.080	-0.080	0.000	0.000	0.000	0.000
187	A	216	ILE	0	-0.042	-0.027	54.285	-0.102	-0.102	0.000	0.000	0.000	0.000
188	A	217	ARG	1	0.726	0.824	56.461	-5.642	-5.642	0.000	0.000	0.000	0.000
189	A	218	LEU	0	-0.015	0.002	53.556	-0.083	-0.083	0.000	0.000	0.000	0.000
190	A	219	ALA	0	0.018	0.005	57.412	-0.061	-0.061	0.000	0.000	0.000	0.000
191	A	220	LYS	1	0.841	0.912	59.137	-5.246	-5.246	0.000	0.000	0.000	0.000
192	A	221	VAL	0	-0.097	-0.031	59.685	-0.097	-0.097	0.000	0.000	0.000	0.000
193	A	222	PHE	0	-0.017	0.001	57.728	-0.034	-0.034	0.000	0.000	0.000	0.000
194	A	223	GLU	-1	-0.877	-0.951	62.832	4.921	4.921	0.000	0.000	0.000	0.000
195	A	224	ASP	-1	-0.839	-0.880	59.063	5.398	5.398	0.000	0.000	0.000	0.000
196	A	225	ARG	1	0.856	0.907	61.937	-4.894	-4.894	0.000	0.000	0.000	0.000
197	A	226	ASP	-1	-0.874	-0.924	62.227	5.020	5.020	0.000	0.000	0.000	0.000
198	A	227	THR	0	-0.029	-0.050	56.255	0.072	0.072	0.000	0.000	0.000	0.000
199	A	228	ALA	0	-0.038	-0.026	58.438	0.071	0.071	0.000	0.000	0.000	0.000
200	A	229	ALA	0	-0.036	-0.007	60.359	0.006	0.006	0.000	0.000	0.000	0.000
201	A	230	SER	0	-0.005	0.005	57.230	0.038	0.038	0.000	0.000	0.000	0.000
202	A	231	TYR	0	0.019	-0.003	52.722	0.118	0.118	0.000	0.000	0.000	0.000
203	A	232	GLY	0	0.037	0.018	56.700	0.022	0.022	0.000	0.000	0.000	0.000
204	A	233	LEU	0	-0.005	-0.014	51.638	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	234	GLN	0	0.028	0.005	53.665	0.132	0.132	0.000	0.000	0.000	0.000
206	A	235	LEU	0	-0.011	0.012	55.790	0.020	0.020	0.000	0.000	0.000	0.000
207	A	236	DLY	1	0.943	0.950	57.031	-5.485	-5.485	0.000	0.000	0.000	0.000
208	A	237	DAR	1	0.929	0.974	49.175	-6.471	-6.471	0.000	0.000	0.000	0.000
209	A	238	LEU	0	-0.071	-0.035	51.504	0.112	0.112	0.000	0.000	0.000	0.000
210	A	239	TYR	0	0.031	0.022	48.429	0.168	0.168	0.000	0.000	0.000	0.000
211	A	240	PRO	0	0.034	0.034	53.717	-0.034	-0.034	0.000	0.000	0.000	0.000
212	A	241	GLY	0	0.002	0.000	55.683	-0.102	-0.102	0.000	0.000	0.000	0.000
213	A	242	SER	0	-0.065	-0.030	53.012	0.034	0.034	0.000	0.000	0.000	0.000
214	A	243	LEU	0	0.045	0.027	54.189	-0.120	-0.120	0.000	0.000	0.000	0.000
215	A	244	GLU	-1	-0.797	-0.933	51.389	6.079	6.079	0.000	0.000	0.000	0.000
216	A	245	TYR	0	-0.034	-0.032	55.871	-0.075	-0.075	0.000	0.000	0.000	0.000
217	A	246	GLN	0	-0.027	-0.026	57.947	-0.198	-0.198	0.000	0.000	0.000	0.000
218	A	247	GLU	-1	-0.837	-0.909	57.007	5.561	5.561	0.000	0.000	0.000	0.000
219	A	248	PHE	0	-0.010	-0.008	58.905	-0.081	-0.081	0.000	0.000	0.000	0.000
220	A	249	GLN	0	-0.020	-0.017	60.753	-0.047	-0.047	0.000	0.000	0.000	0.000
221	A	250	ALA	0	-0.025	-0.004	63.520	-0.092	-0.092	0.000	0.000	0.000	0.000
222	A	251	GLU	-1	-0.831	-0.883	61.601	5.233	5.233	0.000	0.000	0.000	0.000
223	A	252	LYS	1	0.926	0.983	64.308	-4.982	-4.982	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:30:ASP)