FMO DATABASE

FMODB ID: 1N6ZZ

Calculation Name: 2Q74-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Q74

Chain ID: A

ChEMBL ID:

UniProt ID: P9WKI9

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	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	251
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2973831.357072
FMO2-HF: Nuclear repulsion	2881938.538585
FMO2-HF: Total energy	-91892.818486
FMO2-MP2: Total energy	-92162.56709

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:5:ASP)

Summations of interaction energy for fragment #1(A:5: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.
-76.382	-81.358	28.71	-11.598	-12.133	0.114

Interaction energy analysis for fragmet #1(A:5:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.820 / q_NPA : -0.894

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	7	GLU	-1	-0.797	-0.862	2.804	47.726	51.290	0.073	-1.750	-1.886	0.004
4	A	8	PRO	0	0.048	0.010	4.749	1.568	1.588	-0.001	-0.005	-0.013	0.000
5	A	9	ALA	0	0.011	0.006	6.676	-1.391	-1.391	0.000	0.000	0.000	0.000
6	A	10	ARG	1	0.763	0.844	1.796	-117.847	-126.863	28.640	-9.634	-9.989	0.109
7	A	11	LEU	0	-0.015	-0.002	5.218	-4.113	-4.046	-0.001	-0.013	-0.053	0.000
8	A	12	ARG	1	0.869	0.940	7.353	-25.156	-25.156	0.000	0.000	0.000	0.000
9	A	13	SER	0	0.002	-0.004	8.262	-1.337	-1.337	0.000	0.000	0.000	0.000
10	A	14	VAL	0	-0.026	-0.003	6.122	-1.589	-1.589	0.000	0.000	0.000	0.000
11	A	15	ALA	0	0.021	0.013	8.869	-2.136	-2.136	0.000	0.000	0.000	0.000
12	A	16	GLU	-1	-0.816	-0.891	11.991	20.941	20.941	0.000	0.000	0.000	0.000
13	A	17	ASN	0	-0.061	-0.030	11.134	-2.301	-2.301	0.000	0.000	0.000	0.000
14	A	18	LEU	0	0.047	0.025	11.357	-1.241	-1.241	0.000	0.000	0.000	0.000
15	A	19	ALA	0	0.024	0.010	14.637	-1.127	-1.127	0.000	0.000	0.000	0.000
16	A	20	ALA	0	0.010	0.000	16.889	-1.011	-1.011	0.000	0.000	0.000	0.000
17	A	21	GLU	-1	-0.840	-0.885	14.728	16.898	16.898	0.000	0.000	0.000	0.000
18	A	22	ALA	0	0.040	0.024	18.654	-0.820	-0.820	0.000	0.000	0.000	0.000
19	A	23	ALA	0	0.007	0.005	20.593	-0.725	-0.725	0.000	0.000	0.000	0.000
20	A	24	ALA	0	-0.079	-0.052	22.099	-0.652	-0.652	0.000	0.000	0.000	0.000
21	A	25	PHE	0	0.014	0.003	22.822	-0.550	-0.550	0.000	0.000	0.000	0.000
22	A	26	VAL	0	0.045	0.021	24.321	-0.522	-0.522	0.000	0.000	0.000	0.000
23	A	27	ARG	1	0.828	0.914	24.739	-11.687	-11.687	0.000	0.000	0.000	0.000
24	A	28	GLY	0	-0.002	0.007	27.790	-0.367	-0.367	0.000	0.000	0.000	0.000
25	A	29	ARG	1	0.843	0.895	27.535	-10.010	-10.010	0.000	0.000	0.000	0.000
26	A	30	ARG	1	0.859	0.942	30.211	-8.857	-8.857	0.000	0.000	0.000	0.000
27	A	31	ALA	0	-0.040	-0.020	32.467	-0.299	-0.299	0.000	0.000	0.000	0.000
28	A	32	GLU	-1	-0.908	-0.936	31.532	9.174	9.174	0.000	0.000	0.000	0.000
29	A	33	VAL	0	-0.066	-0.026	33.249	-0.212	-0.212	0.000	0.000	0.000	0.000
30	A	34	PHE	0	-0.020	-0.002	34.903	-0.294	-0.294	0.000	0.000	0.000	0.000
31	A	54	ASP	-1	-0.926	-0.971	35.962	7.847	7.847	0.000	0.000	0.000	0.000
32	A	55	PRO	0	0.039	0.019	34.962	0.244	0.244	0.000	0.000	0.000	0.000
33	A	56	VAL	0	0.002	-0.015	31.597	0.200	0.200	0.000	0.000	0.000	0.000
34	A	57	THR	0	0.036	0.019	31.040	0.275	0.275	0.000	0.000	0.000	0.000
35	A	58	VAL	0	0.016	0.033	30.416	0.314	0.314	0.000	0.000	0.000	0.000
36	A	59	VAL	0	0.016	0.010	28.241	0.291	0.291	0.000	0.000	0.000	0.000
37	A	60	ASP	-1	-0.859	-0.926	26.477	11.360	11.360	0.000	0.000	0.000	0.000
38	A	61	THR	0	0.008	-0.014	25.516	0.445	0.445	0.000	0.000	0.000	0.000
39	A	62	ASP	-1	-0.818	-0.898	25.433	10.411	10.411	0.000	0.000	0.000	0.000
40	A	63	THR	0	-0.050	-0.037	21.741	0.464	0.464	0.000	0.000	0.000	0.000
41	A	64	GLU	-1	-0.752	-0.882	20.766	14.113	14.113	0.000	0.000	0.000	0.000
42	A	65	ARG	1	0.812	0.910	20.440	-10.368	-10.368	0.000	0.000	0.000	0.000
43	A	66	LEU	0	0.027	0.025	18.183	0.574	0.574	0.000	0.000	0.000	0.000
44	A	67	LEU	0	-0.007	-0.016	16.483	0.904	0.904	0.000	0.000	0.000	0.000
45	A	68	ARG	1	0.737	0.843	15.638	-11.505	-11.505	0.000	0.000	0.000	0.000
46	A	69	ASP	-1	-0.889	-0.945	15.954	14.291	14.291	0.000	0.000	0.000	0.000
47	A	70	ARG	1	0.746	0.823	12.817	-17.717	-17.717	0.000	0.000	0.000	0.000
48	A	71	LEU	0	0.007	-0.001	10.652	1.712	1.712	0.000	0.000	0.000	0.000
49	A	72	ALA	0	-0.014	-0.003	11.350	1.435	1.435	0.000	0.000	0.000	0.000
50	A	73	GLN	0	-0.023	0.000	12.422	0.817	0.817	0.000	0.000	0.000	0.000
51	A	74	LEU	0	-0.033	-0.018	8.150	1.520	1.520	0.000	0.000	0.000	0.000
52	A	75	ARG	1	0.746	0.849	4.160	-32.234	-31.845	-0.001	-0.196	-0.192	0.001
53	A	76	PRO	0	0.041	0.019	8.331	-1.001	-1.001	0.000	0.000	0.000	0.000
54	A	77	GLY	0	0.021	0.026	10.651	-1.421	-1.421	0.000	0.000	0.000	0.000
55	A	78	ASP	-1	-0.848	-0.911	9.031	27.200	27.200	0.000	0.000	0.000	0.000
56	A	79	PRO	0	0.008	0.001	11.962	-0.626	-0.626	0.000	0.000	0.000	0.000
57	A	80	ILE	0	0.026	0.012	14.087	0.914	0.914	0.000	0.000	0.000	0.000
58	A	81	LEU	0	-0.043	-0.013	16.847	-0.600	-0.600	0.000	0.000	0.000	0.000
59	A	82	GLY	0	0.098	0.048	19.772	0.194	0.194	0.000	0.000	0.000	0.000
60	A	83	GLU	-1	-0.861	-0.911	21.759	10.085	10.085	0.000	0.000	0.000	0.000
61	A	84	GLU	-1	-0.887	-0.913	24.995	10.822	10.822	0.000	0.000	0.000	0.000
62	A	85	GLY	0	-0.087	-0.066	23.147	0.202	0.202	0.000	0.000	0.000	0.000
63	A	98	ARG	1	0.820	0.892	8.333	-24.691	-24.691	0.000	0.000	0.000	0.000
64	A	99	VAL	0	-0.032	-0.003	8.067	-0.355	-0.355	0.000	0.000	0.000	0.000
65	A	100	THR	0	-0.062	-0.032	10.861	-1.123	-1.123	0.000	0.000	0.000	0.000
66	A	101	TRP	0	0.021	-0.005	7.693	0.429	0.429	0.000	0.000	0.000	0.000
67	A	102	VAL	0	0.004	0.012	14.194	-0.901	-0.901	0.000	0.000	0.000	0.000
68	A	103	LEU	0	-0.066	-0.028	16.534	0.587	0.587	0.000	0.000	0.000	0.000
69	A	104	ASP	-1	-0.765	-0.868	19.056	10.901	10.901	0.000	0.000	0.000	0.000
70	A	105	PRO	0	0.004	0.004	21.847	0.425	0.425	0.000	0.000	0.000	0.000
71	A	106	ILE	0	-0.028	-0.017	22.985	-0.114	-0.114	0.000	0.000	0.000	0.000
72	A	107	ASP	-1	-0.729	-0.831	25.409	10.373	10.373	0.000	0.000	0.000	0.000
73	A	108	GLY	0	0.065	0.030	27.080	-0.056	-0.056	0.000	0.000	0.000	0.000
74	A	109	THR	0	0.008	-0.003	29.985	-0.319	-0.319	0.000	0.000	0.000	0.000
75	A	110	VAL	0	0.005	-0.004	31.892	-0.192	-0.192	0.000	0.000	0.000	0.000
76	A	111	ASN	0	-0.037	-0.043	32.886	-0.439	-0.439	0.000	0.000	0.000	0.000
77	A	112	PHE	0	0.036	0.014	30.109	-0.151	-0.151	0.000	0.000	0.000	0.000
78	A	113	VAL	0	-0.028	-0.013	33.104	-0.144	-0.144	0.000	0.000	0.000	0.000
79	A	114	TYR	0	-0.042	-0.025	36.353	-0.173	-0.173	0.000	0.000	0.000	0.000
80	A	115	GLY	0	-0.041	-0.006	35.704	-0.153	-0.153	0.000	0.000	0.000	0.000
81	A	116	ILE	0	-0.007	0.010	35.462	-0.026	-0.026	0.000	0.000	0.000	0.000
82	A	117	PRO	0	-0.031	-0.025	33.055	0.240	0.240	0.000	0.000	0.000	0.000
83	A	118	ALA	0	-0.001	-0.011	31.042	0.114	0.114	0.000	0.000	0.000	0.000
84	A	119	TYR	0	0.027	0.022	28.275	-0.054	-0.054	0.000	0.000	0.000	0.000
85	A	120	ALA	0	-0.032	-0.021	23.978	0.117	0.117	0.000	0.000	0.000	0.000
86	A	121	VAL	0	0.003	0.031	19.347	-0.077	-0.077	0.000	0.000	0.000	0.000
87	A	122	SER	0	-0.052	-0.037	19.925	0.413	0.413	0.000	0.000	0.000	0.000
88	A	123	ILE	0	0.032	0.010	13.655	0.088	0.088	0.000	0.000	0.000	0.000
89	A	124	GLY	0	0.023	0.001	15.231	0.495	0.495	0.000	0.000	0.000	0.000
90	A	125	ALA	0	-0.022	-0.001	10.374	-0.076	-0.076	0.000	0.000	0.000	0.000
91	A	126	GLN	0	-0.020	-0.031	12.379	-0.112	-0.112	0.000	0.000	0.000	0.000
92	A	127	VAL	0	0.027	0.000	10.804	0.932	0.932	0.000	0.000	0.000	0.000
93	A	128	GLY	0	-0.002	-0.001	14.003	-0.590	-0.590	0.000	0.000	0.000	0.000
94	A	129	GLY	0	0.011	0.016	17.407	-0.740	-0.740	0.000	0.000	0.000	0.000
95	A	130	ILE	0	-0.010	0.001	16.607	-0.603	-0.603	0.000	0.000	0.000	0.000
96	A	131	THR	0	-0.038	-0.032	15.396	0.961	0.961	0.000	0.000	0.000	0.000
97	A	132	VAL	0	0.018	0.026	9.836	-0.130	-0.130	0.000	0.000	0.000	0.000
98	A	133	ALA	0	-0.004	-0.026	10.717	0.765	0.765	0.000	0.000	0.000	0.000
99	A	134	GLY	0	0.024	0.009	12.734	-0.625	-0.625	0.000	0.000	0.000	0.000
100	A	135	ALA	0	-0.049	-0.020	14.491	0.227	0.227	0.000	0.000	0.000	0.000
101	A	136	VAL	0	0.025	0.016	16.410	-0.328	-0.328	0.000	0.000	0.000	0.000
102	A	137	ALA	0	-0.021	-0.002	19.710	0.082	0.082	0.000	0.000	0.000	0.000
103	A	138	ASP	-1	-0.816	-0.901	21.474	10.368	10.368	0.000	0.000	0.000	0.000
104	A	139	VAL	0	0.003	0.003	24.723	0.030	0.030	0.000	0.000	0.000	0.000
105	A	140	ALA	0	-0.014	0.009	26.359	-0.138	-0.138	0.000	0.000	0.000	0.000
106	A	141	ALA	0	-0.011	-0.017	28.062	-0.145	-0.145	0.000	0.000	0.000	0.000
107	A	142	ARG	1	0.871	0.941	25.510	-10.043	-10.043	0.000	0.000	0.000	0.000
108	A	143	THR	0	-0.004	0.015	23.795	0.285	0.285	0.000	0.000	0.000	0.000
109	A	144	VAL	0	-0.004	-0.010	17.465	0.016	0.016	0.000	0.000	0.000	0.000
110	A	145	TYR	0	0.034	0.027	20.236	0.030	0.030	0.000	0.000	0.000	0.000
111	A	146	SER	0	-0.049	-0.057	15.015	0.058	0.058	0.000	0.000	0.000	0.000
112	A	147	ALA	0	0.015	0.009	15.610	-0.638	-0.638	0.000	0.000	0.000	0.000
113	A	148	ALA	0	-0.004	-0.015	11.148	1.140	1.140	0.000	0.000	0.000	0.000
114	A	149	THR	0	-0.017	0.002	12.379	-0.411	-0.411	0.000	0.000	0.000	0.000
115	A	150	GLY	0	-0.004	-0.003	12.944	1.415	1.415	0.000	0.000	0.000	0.000
116	A	151	LEU	0	-0.057	-0.023	9.798	0.596	0.596	0.000	0.000	0.000	0.000
117	A	152	GLY	0	0.053	0.033	14.510	0.036	0.036	0.000	0.000	0.000	0.000
118	A	153	ALA	0	0.018	0.010	16.802	1.016	1.016	0.000	0.000	0.000	0.000
119	A	154	HIS	0	-0.048	-0.037	16.851	-0.777	-0.777	0.000	0.000	0.000	0.000
120	A	155	LEU	0	0.017	0.015	19.917	-0.060	-0.060	0.000	0.000	0.000	0.000
121	A	156	THR	0	-0.025	-0.015	18.980	0.237	0.237	0.000	0.000	0.000	0.000
122	A	157	ASP	-1	-0.736	-0.862	21.557	11.669	11.669	0.000	0.000	0.000	0.000
123	A	158	GLU	-1	-0.839	-0.910	24.355	10.803	10.803	0.000	0.000	0.000	0.000
124	A	159	ARG	1	0.804	0.900	26.860	-10.060	-10.060	0.000	0.000	0.000	0.000
125	A	160	GLY	0	0.018	0.016	22.682	0.116	0.116	0.000	0.000	0.000	0.000
126	A	161	ARG	1	0.914	0.953	14.981	-19.039	-19.039	0.000	0.000	0.000	0.000
127	A	162	HIS	1	0.770	0.864	21.304	-12.867	-12.867	0.000	0.000	0.000	0.000
128	A	163	VAL	0	0.023	0.014	20.980	0.486	0.486	0.000	0.000	0.000	0.000
129	A	164	LEU	0	-0.041	-0.010	22.197	-0.600	-0.600	0.000	0.000	0.000	0.000
130	A	165	ARG	1	0.820	0.905	22.816	-12.578	-12.578	0.000	0.000	0.000	0.000
131	A	166	CYS	0	0.002	0.033	26.626	-0.146	-0.146	0.000	0.000	0.000	0.000
132	A	167	THR	0	-0.044	-0.056	29.126	0.027	0.027	0.000	0.000	0.000	0.000
133	A	168	GLY	0	-0.001	-0.013	32.279	0.231	0.231	0.000	0.000	0.000	0.000
134	A	169	VAL	0	-0.032	0.002	34.638	-0.203	-0.203	0.000	0.000	0.000	0.000
135	A	170	ASP	-1	-0.894	-0.953	36.853	8.391	8.391	0.000	0.000	0.000	0.000
136	A	171	GLU	-1	-0.888	-0.952	39.429	7.311	7.311	0.000	0.000	0.000	0.000
137	A	172	LEU	0	-0.012	-0.021	39.608	0.072	0.072	0.000	0.000	0.000	0.000
138	A	173	SER	0	0.004	0.002	41.778	0.098	0.098	0.000	0.000	0.000	0.000
139	A	174	MET	0	-0.014	-0.001	41.850	-0.087	-0.087	0.000	0.000	0.000	0.000
140	A	175	ALA	0	0.022	0.016	38.306	0.114	0.114	0.000	0.000	0.000	0.000
141	A	176	LEU	0	-0.046	-0.023	37.010	-0.207	-0.207	0.000	0.000	0.000	0.000
142	A	177	LEU	0	0.005	-0.002	36.179	0.294	0.294	0.000	0.000	0.000	0.000
143	A	178	GLY	0	0.044	0.023	34.708	-0.194	-0.194	0.000	0.000	0.000	0.000
144	A	179	THR	0	-0.004	-0.012	35.297	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	180	GLY	0	0.042	0.015	34.835	-0.036	-0.036	0.000	0.000	0.000	0.000
146	A	181	PHE	0	-0.083	-0.047	35.736	-0.276	-0.276	0.000	0.000	0.000	0.000
147	A	182	GLY	0	0.054	0.045	34.288	0.096	0.096	0.000	0.000	0.000	0.000
148	A	183	TYR	0	0.004	-0.001	32.581	-0.256	-0.256	0.000	0.000	0.000	0.000
149	A	184	SER	0	0.023	0.029	35.285	-0.070	-0.070	0.000	0.000	0.000	0.000
150	A	185	VAL	0	0.055	0.011	38.016	-0.015	-0.015	0.000	0.000	0.000	0.000
151	A	186	ARG	1	0.835	0.921	39.543	-7.691	-7.691	0.000	0.000	0.000	0.000
152	A	187	CYS	0	-0.026	-0.032	41.446	0.100	0.100	0.000	0.000	0.000	0.000
153	A	188	ARG	1	0.927	0.963	36.765	-7.988	-7.988	0.000	0.000	0.000	0.000
154	A	189	GLU	-1	-0.905	-0.939	42.706	6.275	6.275	0.000	0.000	0.000	0.000
155	A	190	LYS	1	0.973	0.975	44.365	-6.673	-6.673	0.000	0.000	0.000	0.000
156	A	191	GLN	0	0.026	0.025	38.373	0.110	0.110	0.000	0.000	0.000	0.000
157	A	192	ALA	0	0.017	0.007	42.341	0.050	0.050	0.000	0.000	0.000	0.000
158	A	193	GLU	-1	-0.870	-0.935	44.677	6.224	6.224	0.000	0.000	0.000	0.000
159	A	194	LEU	0	-0.041	-0.009	40.764	-0.054	-0.054	0.000	0.000	0.000	0.000
160	A	195	LEU	0	0.010	0.000	39.544	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	196	ALA	0	0.004	0.005	43.646	-0.021	-0.021	0.000	0.000	0.000	0.000
162	A	197	HIS	1	0.773	0.889	46.599	-6.561	-6.561	0.000	0.000	0.000	0.000
163	A	198	VAL	0	0.048	0.023	41.386	-0.028	-0.028	0.000	0.000	0.000	0.000
164	A	199	VAL	0	0.022	0.012	44.617	0.031	0.031	0.000	0.000	0.000	0.000
165	A	200	PRO	0	-0.045	-0.019	45.766	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	201	LEU	0	-0.066	-0.031	44.710	-0.088	-0.088	0.000	0.000	0.000	0.000
167	A	202	VAL	0	-0.039	-0.010	41.048	0.131	0.131	0.000	0.000	0.000	0.000
168	A	203	ARG	1	0.837	0.923	41.983	-7.554	-7.554	0.000	0.000	0.000	0.000
169	A	204	ASP	-1	-0.812	-0.903	42.457	7.173	7.173	0.000	0.000	0.000	0.000
170	A	205	VAL	0	-0.022	-0.005	40.169	0.188	0.188	0.000	0.000	0.000	0.000
171	A	206	ARG	1	0.817	0.896	37.203	-7.780	-7.780	0.000	0.000	0.000	0.000
172	A	207	ARG	1	0.843	0.908	37.218	-7.861	-7.861	0.000	0.000	0.000	0.000
173	A	208	ILE	0	0.011	0.012	32.864	-0.157	-0.157	0.000	0.000	0.000	0.000
174	A	209	GLY	0	0.015	0.017	33.915	-0.045	-0.045	0.000	0.000	0.000	0.000
175	A	210	SER	0	-0.026	-0.042	27.679	0.089	0.089	0.000	0.000	0.000	0.000
176	A	211	ALA	0	0.045	0.036	27.889	0.065	0.065	0.000	0.000	0.000	0.000
177	A	212	ALA	0	0.012	0.007	23.387	0.224	0.224	0.000	0.000	0.000	0.000
178	A	213	LEU	0	0.018	0.009	25.142	0.330	0.330	0.000	0.000	0.000	0.000
179	A	214	ASP	-1	-0.852	-0.947	27.240	9.393	9.393	0.000	0.000	0.000	0.000
180	A	215	LEU	0	-0.049	-0.021	24.874	0.018	0.018	0.000	0.000	0.000	0.000
181	A	216	CYS	0	-0.028	-0.025	23.190	0.388	0.388	0.000	0.000	0.000	0.000
182	A	217	MET	0	-0.061	-0.025	25.480	-0.084	-0.084	0.000	0.000	0.000	0.000
183	A	218	VAL	0	-0.018	0.010	28.552	-0.165	-0.165	0.000	0.000	0.000	0.000
184	A	219	ALA	0	-0.024	-0.015	24.023	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	220	ALA	0	-0.031	-0.023	26.154	0.194	0.194	0.000	0.000	0.000	0.000
186	A	221	GLY	0	0.011	0.013	27.705	-0.250	-0.250	0.000	0.000	0.000	0.000
187	A	222	ARG	1	0.848	0.920	27.989	-10.853	-10.853	0.000	0.000	0.000	0.000
188	A	223	LEU	0	-0.035	-0.015	31.815	-0.316	-0.316	0.000	0.000	0.000	0.000
189	A	224	ASP	-1	-0.757	-0.826	32.728	8.842	8.842	0.000	0.000	0.000	0.000
190	A	225	ALA	0	-0.017	-0.018	32.803	0.182	0.182	0.000	0.000	0.000	0.000
191	A	226	TYR	0	-0.029	-0.048	29.326	0.002	0.002	0.000	0.000	0.000	0.000
192	A	227	TYR	0	-0.048	-0.042	32.742	0.028	0.028	0.000	0.000	0.000	0.000
193	A	228	GLU	-1	-0.827	-0.898	32.376	9.081	9.081	0.000	0.000	0.000	0.000
194	A	229	HIS	0	-0.018	-0.005	33.629	0.220	0.220	0.000	0.000	0.000	0.000
195	A	230	GLY	0	-0.006	-0.004	33.308	-0.219	-0.219	0.000	0.000	0.000	0.000
196	A	231	VAL	0	0.007	0.004	27.705	-0.064	-0.064	0.000	0.000	0.000	0.000
197	A	232	GLN	0	0.075	0.038	27.195	0.036	0.036	0.000	0.000	0.000	0.000
198	A	233	VAL	0	0.036	0.006	22.003	0.185	0.185	0.000	0.000	0.000	0.000
199	A	234	TRP	0	0.018	-0.004	21.450	0.601	0.601	0.000	0.000	0.000	0.000
200	A	235	ASH	0	-0.078	-0.061	22.125	0.212	0.212	0.000	0.000	0.000	0.000
201	A	236	CYS	0	-0.054	-0.024	23.815	-0.102	-0.102	0.000	0.000	0.000	0.000
202	A	237	ALA	0	0.012	0.014	19.361	0.264	0.264	0.000	0.000	0.000	0.000
203	A	238	ALA	0	0.033	0.028	17.939	0.609	0.609	0.000	0.000	0.000	0.000
204	A	239	GLY	0	0.060	0.016	18.969	0.210	0.210	0.000	0.000	0.000	0.000
205	A	240	ALA	0	0.018	0.004	22.221	-0.185	-0.185	0.000	0.000	0.000	0.000
206	A	241	LEU	0	-0.018	0.008	14.964	-0.068	-0.068	0.000	0.000	0.000	0.000
207	A	242	ILE	0	-0.007	-0.014	18.615	0.097	0.097	0.000	0.000	0.000	0.000
208	A	243	ALA	0	0.025	0.005	20.636	-0.213	-0.213	0.000	0.000	0.000	0.000
209	A	244	ALA	0	0.011	0.008	20.907	-0.245	-0.245	0.000	0.000	0.000	0.000
210	A	245	GLU	-1	-0.811	-0.903	16.901	17.331	17.331	0.000	0.000	0.000	0.000
211	A	246	ALA	0	-0.027	-0.004	20.261	-0.043	-0.043	0.000	0.000	0.000	0.000
212	A	247	GLY	0	-0.030	-0.026	23.331	-0.452	-0.452	0.000	0.000	0.000	0.000
213	A	248	ALA	0	-0.009	0.009	25.275	-0.452	-0.452	0.000	0.000	0.000	0.000
214	A	249	ARG	1	0.796	0.861	26.224	-9.211	-9.211	0.000	0.000	0.000	0.000
215	A	250	VAL	0	-0.025	-0.024	24.859	-0.224	-0.224	0.000	0.000	0.000	0.000
216	A	251	LEU	0	-0.041	-0.011	26.866	0.139	0.139	0.000	0.000	0.000	0.000
217	A	252	LEU	0	-0.001	-0.003	23.786	-0.078	-0.078	0.000	0.000	0.000	0.000
218	A	253	SER	0	0.018	0.000	28.023	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	254	THR	0	0.048	0.012	30.986	0.239	0.239	0.000	0.000	0.000	0.000
220	A	255	PRO	0	-0.010	0.032	32.599	-0.312	-0.312	0.000	0.000	0.000	0.000
221	A	256	ARG	1	0.854	0.921	28.571	-10.234	-10.234	0.000	0.000	0.000	0.000
222	A	257	ALA	0	0.020	0.029	35.867	-0.050	-0.050	0.000	0.000	0.000	0.000
223	A	258	GLY	0	0.002	-0.002	38.549	-0.182	-0.182	0.000	0.000	0.000	0.000
224	A	259	GLY	0	0.021	-0.005	35.539	-0.109	-0.109	0.000	0.000	0.000	0.000
225	A	260	ALA	0	0.018	-0.003	31.131	0.071	0.071	0.000	0.000	0.000	0.000
226	A	261	GLY	0	0.042	0.048	29.574	0.302	0.302	0.000	0.000	0.000	0.000
227	A	262	LEU	0	0.006	-0.020	25.719	-0.044	-0.044	0.000	0.000	0.000	0.000
228	A	263	VAL	0	-0.049	-0.005	30.268	-0.200	-0.200	0.000	0.000	0.000	0.000
229	A	264	VAL	0	0.001	-0.004	27.967	0.350	0.350	0.000	0.000	0.000	0.000
230	A	265	VAL	0	0.042	0.017	30.022	-0.366	-0.366	0.000	0.000	0.000	0.000
231	A	266	ALA	0	-0.010	-0.003	27.953	0.414	0.414	0.000	0.000	0.000	0.000
232	A	267	ALA	0	0.025	0.008	29.655	-0.306	-0.306	0.000	0.000	0.000	0.000
233	A	268	ALA	0	0.081	0.042	30.441	0.336	0.336	0.000	0.000	0.000	0.000
234	A	269	PRO	0	-0.039	-0.034	29.887	-0.205	-0.205	0.000	0.000	0.000	0.000
235	A	270	GLY	0	0.010	0.021	31.796	-0.094	-0.094	0.000	0.000	0.000	0.000
236	A	271	ILE	0	0.009	0.020	34.992	-0.138	-0.138	0.000	0.000	0.000	0.000
237	A	272	ALA	0	-0.033	-0.009	32.897	-0.119	-0.119	0.000	0.000	0.000	0.000
238	A	273	ASP	-1	-0.758	-0.857	34.923	8.799	8.799	0.000	0.000	0.000	0.000
239	A	274	GLU	-1	-0.846	-0.906	37.201	7.142	7.142	0.000	0.000	0.000	0.000
240	A	275	LEU	0	0.018	0.007	35.052	-0.146	-0.146	0.000	0.000	0.000	0.000
241	A	276	LEU	0	-0.029	-0.022	33.289	-0.058	-0.058	0.000	0.000	0.000	0.000
242	A	277	ALA	0	0.023	0.005	37.577	-0.120	-0.120	0.000	0.000	0.000	0.000
243	A	278	ALA	0	-0.025	-0.016	41.151	-0.187	-0.187	0.000	0.000	0.000	0.000
244	A	279	LEU	0	-0.031	-0.018	36.763	-0.118	-0.118	0.000	0.000	0.000	0.000
245	A	280	GLN	0	-0.049	-0.035	39.434	-0.106	-0.106	0.000	0.000	0.000	0.000
246	A	281	ARG	1	0.880	0.957	41.753	-6.595	-6.595	0.000	0.000	0.000	0.000
247	A	282	PHE	0	-0.034	-0.030	44.205	-0.242	-0.242	0.000	0.000	0.000	0.000
248	A	283	ASN	0	-0.060	-0.011	42.512	0.010	0.010	0.000	0.000	0.000	0.000
249	A	284	GLY	0	0.036	0.006	39.949	-0.061	-0.061	0.000	0.000	0.000	0.000
250	A	285	LEU	0	0.039	0.032	34.410	0.239	0.239	0.000	0.000	0.000	0.000
251	A	286	GLU	-1	-0.833	-0.916	35.467	8.148	8.148	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ASP)