FMO DATABASE

FMODB ID: YVNM2

Calculation Name: 4NG7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4NG7

Chain ID: A

ChEMBL ID:

UniProt ID: A8AR30

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	302
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4388439.08586
FMO2-HF: Nuclear repulsion	4269932.483534
FMO2-HF: Total energy	-118506.602326
FMO2-MP2: Total energy	-118848.765628

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:ILE)

Summations of interaction energy for fragment #1(A:30:ILE)

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.
-16.308	-8.327	20.645	-9.14	-19.485	-0.052

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.008

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	ALA	0	0.043	0.009	3.346	-1.969	0.177	0.048	-0.939	-1.255	0.003
4	A	33	ALA	0	-0.007	-0.006	4.571	0.142	0.202	-0.001	-0.010	-0.049	0.000
5	A	34	ASP	-1	-0.763	-0.865	8.328	-0.200	-0.200	0.000	0.000	0.000	0.000
6	A	35	VAL	0	0.068	0.017	11.412	0.028	0.028	0.000	0.000	0.000	0.000
7	A	36	HIS	0	0.017	0.028	14.894	0.011	0.011	0.000	0.000	0.000	0.000
8	A	37	PRO	0	0.036	-0.006	15.038	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	38	GLN	0	0.026	0.007	13.622	-0.030	-0.030	0.000	0.000	0.000	0.000
10	A	39	GLY	0	0.010	0.012	15.477	-0.027	-0.027	0.000	0.000	0.000	0.000
11	A	40	TYR	0	-0.031	-0.002	15.752	0.004	0.004	0.000	0.000	0.000	0.000
12	A	41	PRO	0	0.037	0.010	15.677	-0.029	-0.029	0.000	0.000	0.000	0.000
13	A	42	ASN	0	0.032	0.008	13.180	-0.036	-0.036	0.000	0.000	0.000	0.000
14	A	43	VAL	0	-0.004	0.016	10.979	-0.056	-0.056	0.000	0.000	0.000	0.000
15	A	44	VAL	0	0.021	0.012	11.133	-0.081	-0.081	0.000	0.000	0.000	0.000
16	A	45	ALA	0	0.007	0.007	12.358	-0.048	-0.048	0.000	0.000	0.000	0.000
17	A	46	VAL	0	0.014	0.002	6.107	-0.074	-0.074	0.000	0.000	0.000	0.000
18	A	47	GLN	0	-0.057	-0.045	7.539	-0.178	-0.178	0.000	0.000	0.000	0.000
19	A	48	LYS	1	0.918	0.954	9.186	0.210	0.210	0.000	0.000	0.000	0.000
20	A	49	MET	0	-0.048	-0.006	5.116	0.001	0.001	0.000	0.000	0.000	0.000
21	A	50	GLY	0	-0.013	-0.006	5.174	-0.180	-0.180	0.000	0.000	0.000	0.000
22	A	51	GLU	-1	-0.919	-0.969	6.220	-0.474	-0.474	0.000	0.000	0.000	0.000
23	A	52	LYS	1	0.791	0.888	9.006	0.494	0.494	0.000	0.000	0.000	0.000
24	A	53	LEU	0	0.035	0.017	2.474	-0.458	-0.061	0.511	-0.138	-0.770	0.000
25	A	54	LYS	1	0.868	0.921	6.456	0.647	0.647	0.000	0.000	0.000	0.000
26	A	55	GLN	0	-0.049	-0.039	8.242	0.185	0.185	0.000	0.000	0.000	0.000
27	A	56	GLN	0	-0.084	-0.048	8.986	0.041	0.041	0.000	0.000	0.000	0.000
28	A	57	THR	0	-0.080	-0.029	7.268	-0.066	-0.066	0.000	0.000	0.000	0.000
29	A	58	ASP	-1	-0.916	-0.929	9.497	-0.144	-0.144	0.000	0.000	0.000	0.000
30	A	59	GLY	0	0.019	0.001	9.594	-0.020	-0.020	0.000	0.000	0.000	0.000
31	A	60	LYS	1	0.790	0.893	7.094	0.684	0.684	0.000	0.000	0.000	0.000
32	A	61	LEU	0	-0.027	-0.024	2.399	-1.254	-0.399	1.195	-0.382	-1.668	-0.001
33	A	62	GLU	-1	-0.800	-0.882	3.068	-1.192	0.200	0.056	-0.501	-0.948	-0.001
34	A	63	ILE	0	0.014	0.002	1.919	-8.110	-9.519	12.134	-4.810	-5.915	-0.041
35	A	64	LYS	1	0.937	0.983	3.143	1.214	1.255	0.026	0.553	-0.620	0.000
36	A	65	VAL	0	0.007	-0.006	5.422	0.163	0.163	0.000	0.000	0.000	0.000
37	A	66	PHE	0	-0.068	-0.035	7.375	0.210	0.210	0.000	0.000	0.000	0.000
38	A	67	PRO	0	0.006	0.004	10.090	0.006	0.006	0.000	0.000	0.000	0.000
39	A	68	GLY	0	-0.010	-0.012	12.457	0.043	0.043	0.000	0.000	0.000	0.000
40	A	69	GLY	0	0.047	0.030	14.525	0.014	0.014	0.000	0.000	0.000	0.000
41	A	70	VAL	0	-0.075	-0.024	13.140	0.027	0.027	0.000	0.000	0.000	0.000
42	A	71	LEU	0	-0.035	-0.035	9.607	0.057	0.057	0.000	0.000	0.000	0.000
43	A	72	GLY	0	-0.011	0.016	13.636	0.024	0.024	0.000	0.000	0.000	0.000
44	A	73	ASP	-1	-0.805	-0.894	15.568	0.035	0.035	0.000	0.000	0.000	0.000
45	A	74	GLU	-1	-0.737	-0.866	14.806	-0.030	-0.030	0.000	0.000	0.000	0.000
46	A	75	LYS	1	0.863	0.934	15.232	-0.064	-0.064	0.000	0.000	0.000	0.000
47	A	76	GLN	0	0.012	-0.004	15.917	0.014	0.014	0.000	0.000	0.000	0.000
48	A	77	MET	0	-0.031	-0.003	10.402	0.034	0.034	0.000	0.000	0.000	0.000
49	A	78	ILE	0	0.040	0.017	11.464	0.023	0.023	0.000	0.000	0.000	0.000
50	A	79	GLU	-1	-0.876	-0.925	13.370	0.123	0.123	0.000	0.000	0.000	0.000
51	A	80	GLN	0	0.019	-0.010	11.753	0.072	0.072	0.000	0.000	0.000	0.000
52	A	81	ALA	0	0.023	0.028	8.924	0.084	0.084	0.000	0.000	0.000	0.000
53	A	82	GLN	0	-0.015	-0.002	9.894	0.005	0.005	0.000	0.000	0.000	0.000
54	A	83	ILE	0	-0.069	-0.028	12.582	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	84	GLY	0	0.034	0.021	8.776	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	85	ALA	0	-0.039	-0.014	7.768	0.260	0.260	0.000	0.000	0.000	0.000
57	A	86	ILE	0	-0.038	-0.016	5.769	0.234	0.234	0.000	0.000	0.000	0.000
58	A	87	ASP	-1	-0.819	-0.889	2.331	1.676	2.276	3.332	-1.429	-2.503	-0.005
59	A	88	MET	0	-0.001	0.008	2.331	-1.487	-0.405	0.890	-0.331	-1.641	0.002
60	A	89	ILE	0	-0.039	-0.018	4.532	-0.068	-0.059	-0.001	-0.006	-0.002	0.000
61	A	90	ARG	1	0.772	0.862	7.856	0.107	0.107	0.000	0.000	0.000	0.000
62	A	91	VAL	0	-0.016	-0.008	10.532	0.027	0.027	0.000	0.000	0.000	0.000
63	A	92	SER	0	-0.004	-0.044	14.026	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	93	MET	0	0.022	0.002	17.294	0.005	0.005	0.000	0.000	0.000	0.000
65	A	94	ALA	0	0.028	0.017	19.709	0.006	0.006	0.000	0.000	0.000	0.000
66	A	95	PRO	0	-0.033	-0.019	17.719	0.007	0.007	0.000	0.000	0.000	0.000
67	A	96	VAL	0	0.008	0.002	16.097	0.011	0.011	0.000	0.000	0.000	0.000
68	A	97	ALA	0	0.035	0.022	18.862	0.001	0.001	0.000	0.000	0.000	0.000
69	A	98	ALA	0	-0.032	-0.019	22.157	0.001	0.001	0.000	0.000	0.000	0.000
70	A	99	ILE	0	-0.065	-0.021	17.117	0.005	0.005	0.000	0.000	0.000	0.000
71	A	100	LEU	0	-0.046	-0.029	19.085	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	101	PRO	0	0.076	0.036	21.768	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	102	ASP	-1	-0.802	-0.896	24.107	-0.042	-0.042	0.000	0.000	0.000	0.000
74	A	103	ILE	0	-0.020	-0.011	19.996	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	104	GLU	-1	-0.791	-0.882	23.530	-0.020	-0.020	0.000	0.000	0.000	0.000
76	A	105	VAL	0	0.045	0.029	26.589	0.000	0.000	0.000	0.000	0.000	0.000
77	A	106	PHE	0	-0.002	-0.007	22.449	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	107	THR	0	-0.101	-0.055	24.489	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	108	LEU	0	0.002	0.016	26.978	0.003	0.003	0.000	0.000	0.000	0.000
80	A	109	PRO	0	0.008	0.005	30.654	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	110	TYR	0	-0.062	-0.051	32.845	0.002	0.002	0.000	0.000	0.000	0.000
82	A	111	VAL	0	-0.009	0.013	29.592	0.000	0.000	0.000	0.000	0.000	0.000
83	A	112	PHE	0	-0.037	-0.020	25.585	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	113	ARG	1	0.936	0.956	30.789	0.050	0.050	0.000	0.000	0.000	0.000
85	A	114	ASP	-1	-0.793	-0.901	31.388	-0.067	-0.067	0.000	0.000	0.000	0.000
86	A	115	GLU	-1	-0.768	-0.886	26.474	-0.086	-0.086	0.000	0.000	0.000	0.000
87	A	116	ASP	-1	-0.810	-0.887	26.578	-0.104	-0.104	0.000	0.000	0.000	0.000
88	A	117	HIS	0	-0.011	-0.006	28.332	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	118	MET	0	-0.024	0.008	22.479	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	119	HIS	1	0.814	0.887	23.266	0.108	0.108	0.000	0.000	0.000	0.000
91	A	120	LYS	1	0.848	0.925	24.219	0.087	0.087	0.000	0.000	0.000	0.000
92	A	121	ILE	0	-0.016	0.019	23.978	0.000	0.000	0.000	0.000	0.000	0.000
93	A	122	ILE	0	-0.015	-0.019	19.525	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	123	ASP	-1	-0.775	-0.859	19.981	-0.169	-0.169	0.000	0.000	0.000	0.000
95	A	124	GLY	0	0.038	0.039	21.701	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	125	ASP	-1	-0.874	-0.941	22.670	-0.112	-0.112	0.000	0.000	0.000	0.000
97	A	126	ILE	0	0.001	0.022	23.949	0.001	0.001	0.000	0.000	0.000	0.000
98	A	127	GLY	0	0.064	0.031	21.152	0.003	0.003	0.000	0.000	0.000	0.000
99	A	128	LYS	1	0.846	0.899	17.870	0.147	0.147	0.000	0.000	0.000	0.000
100	A	129	SER	0	-0.010	-0.021	19.839	0.001	0.001	0.000	0.000	0.000	0.000
101	A	130	ILE	0	-0.018	-0.004	19.974	0.007	0.007	0.000	0.000	0.000	0.000
102	A	131	GLY	0	0.039	0.022	17.169	0.006	0.006	0.000	0.000	0.000	0.000
103	A	132	ASP	-1	-0.866	-0.928	17.129	-0.142	-0.142	0.000	0.000	0.000	0.000
104	A	133	LYS	1	0.826	0.898	18.980	0.052	0.052	0.000	0.000	0.000	0.000
105	A	134	LEU	0	-0.045	-0.002	14.094	0.015	0.015	0.000	0.000	0.000	0.000
106	A	135	THR	0	0.012	-0.003	13.747	0.020	0.020	0.000	0.000	0.000	0.000
107	A	136	ASN	0	0.059	0.016	16.316	0.009	0.009	0.000	0.000	0.000	0.000
108	A	137	ASN	0	-0.060	-0.033	16.316	0.003	0.003	0.000	0.000	0.000	0.000
109	A	138	PRO	0	-0.019	-0.003	17.490	0.014	0.014	0.000	0.000	0.000	0.000
110	A	139	LYS	1	0.890	0.944	19.060	0.052	0.052	0.000	0.000	0.000	0.000
111	A	140	SER	0	-0.039	0.000	15.298	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	141	ARG	1	0.921	0.972	14.505	-0.134	-0.134	0.000	0.000	0.000	0.000
113	A	142	LEU	0	0.016	-0.021	10.218	0.027	0.027	0.000	0.000	0.000	0.000
114	A	143	VAL	0	-0.009	-0.007	9.353	0.004	0.004	0.000	0.000	0.000	0.000
115	A	144	PHE	0	0.029	0.011	10.347	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	145	LEU	0	-0.033	-0.018	5.901	-0.035	-0.035	0.000	0.000	0.000	0.000
117	A	146	GLY	0	0.007	0.006	10.495	-0.020	-0.020	0.000	0.000	0.000	0.000
118	A	147	TRP	0	-0.027	-0.004	12.957	0.023	0.023	0.000	0.000	0.000	0.000
119	A	148	MET	0	-0.030	-0.012	10.958	-0.020	-0.020	0.000	0.000	0.000	0.000
120	A	149	ASP	-1	-0.756	-0.861	16.482	-0.121	-0.121	0.000	0.000	0.000	0.000
121	A	150	SER	0	0.010	0.009	19.579	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	151	GLY	0	0.000	0.005	21.616	0.010	0.010	0.000	0.000	0.000	0.000
123	A	152	THR	0	-0.040	-0.037	25.302	0.003	0.003	0.000	0.000	0.000	0.000
124	A	153	ARG	1	0.713	0.831	25.424	0.042	0.042	0.000	0.000	0.000	0.000
125	A	154	ASN	0	0.004	-0.001	29.404	0.002	0.002	0.000	0.000	0.000	0.000
126	A	155	LEU	0	0.076	0.032	32.873	0.001	0.001	0.000	0.000	0.000	0.000
127	A	156	ILE	0	-0.075	-0.017	31.323	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	157	THR	0	0.039	-0.008	35.953	0.002	0.002	0.000	0.000	0.000	0.000
129	A	158	LYS	1	0.864	0.940	39.424	0.006	0.006	0.000	0.000	0.000	0.000
130	A	159	ASN	0	-0.011	0.004	42.142	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	160	PRO	0	0.024	0.020	43.173	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	161	VAL	0	0.011	-0.002	41.743	0.001	0.001	0.000	0.000	0.000	0.000
133	A	162	GLU	-1	-0.872	-0.920	42.994	-0.022	-0.022	0.000	0.000	0.000	0.000
134	A	163	LYS	1	0.770	0.874	45.661	0.017	0.017	0.000	0.000	0.000	0.000
135	A	164	PRO	0	0.006	-0.005	44.421	0.001	0.001	0.000	0.000	0.000	0.000
136	A	165	GLU	-1	-0.837	-0.930	45.462	-0.017	-0.017	0.000	0.000	0.000	0.000
137	A	166	ASP	-1	-0.814	-0.881	45.681	-0.017	-0.017	0.000	0.000	0.000	0.000
138	A	167	LEU	0	-0.022	-0.026	40.489	0.001	0.001	0.000	0.000	0.000	0.000
139	A	168	HIS	0	-0.031	-0.008	44.423	0.001	0.001	0.000	0.000	0.000	0.000
140	A	169	GLY	0	-0.015	-0.013	45.887	0.001	0.001	0.000	0.000	0.000	0.000
141	A	170	MET	0	-0.083	-0.012	42.101	0.001	0.001	0.000	0.000	0.000	0.000
142	A	171	LYS	1	0.879	0.946	40.919	0.001	0.001	0.000	0.000	0.000	0.000
143	A	172	ILE	0	0.003	0.013	36.013	0.000	0.000	0.000	0.000	0.000	0.000
144	A	173	ARG	1	0.892	0.937	27.777	0.010	0.010	0.000	0.000	0.000	0.000
145	A	174	VAL	0	0.001	-0.009	31.741	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	175	GLN	0	-0.016	-0.023	24.019	0.003	0.003	0.000	0.000	0.000	0.000
147	A	176	GLY	0	0.015	0.007	28.131	0.001	0.001	0.000	0.000	0.000	0.000
148	A	177	SER	0	-0.012	-0.014	27.982	0.002	0.002	0.000	0.000	0.000	0.000
149	A	178	PRO	0	0.049	0.020	30.045	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	179	VAL	0	0.106	0.066	30.246	0.000	0.000	0.000	0.000	0.000	0.000
151	A	180	ALA	0	-0.001	0.015	29.855	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	181	LEU	0	-0.018	-0.013	31.956	0.000	0.000	0.000	0.000	0.000	0.000
153	A	182	ASP	-1	-0.796	-0.870	35.145	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	183	THR	0	0.014	-0.010	33.772	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	184	LEU	0	0.005	-0.015	34.135	0.000	0.000	0.000	0.000	0.000	0.000
156	A	185	LYS	1	0.773	0.901	37.424	0.012	0.012	0.000	0.000	0.000	0.000
157	A	186	ASP	-1	-0.870	-0.937	39.815	-0.014	-0.014	0.000	0.000	0.000	0.000
158	A	187	MET	0	-0.078	-0.040	36.989	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	188	GLY	0	0.009	0.007	41.092	0.000	0.000	0.000	0.000	0.000	0.000
160	A	189	ALA	0	0.008	0.017	39.974	0.001	0.001	0.000	0.000	0.000	0.000
161	A	190	ASN	0	-0.003	-0.010	42.040	0.002	0.002	0.000	0.000	0.000	0.000
162	A	191	SER	0	-0.028	-0.024	36.568	0.001	0.001	0.000	0.000	0.000	0.000
163	A	192	VAL	0	-0.012	-0.013	36.462	0.002	0.002	0.000	0.000	0.000	0.000
164	A	193	ALA	0	0.021	0.021	31.942	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	194	MET	0	-0.002	0.000	31.714	0.002	0.002	0.000	0.000	0.000	0.000
166	A	195	GLY	0	0.046	0.039	28.676	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	196	VAL	0	-0.015	-0.039	24.674	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	197	SER	0	-0.003	0.002	27.749	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	198	GLU	-1	-0.824	-0.910	29.339	0.013	0.013	0.000	0.000	0.000	0.000
170	A	199	VAL	0	0.013	0.019	30.581	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	200	PHE	0	0.041	0.026	32.563	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	201	SER	0	0.018	-0.010	34.263	0.000	0.000	0.000	0.000	0.000	0.000
173	A	202	GLY	0	0.014	0.008	36.073	0.001	0.001	0.000	0.000	0.000	0.000
174	A	203	MET	0	-0.013	0.009	34.418	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	204	GLN	0	-0.040	-0.016	38.374	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	205	THR	0	-0.068	-0.046	40.227	0.001	0.001	0.000	0.000	0.000	0.000
177	A	206	GLY	0	-0.028	-0.020	41.705	0.000	0.000	0.000	0.000	0.000	0.000
178	A	207	VAL	0	-0.034	0.008	39.126	0.000	0.000	0.000	0.000	0.000	0.000
179	A	208	ILE	0	-0.071	-0.034	35.729	0.000	0.000	0.000	0.000	0.000	0.000
180	A	209	ASP	-1	-0.801	-0.913	39.986	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	210	GLY	0	0.035	-0.004	37.782	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	211	ALA	0	-0.042	-0.010	32.516	0.003	0.003	0.000	0.000	0.000	0.000
183	A	212	GLU	-1	-0.730	-0.833	29.856	-0.033	-0.033	0.000	0.000	0.000	0.000
184	A	213	ASN	0	-0.007	-0.020	26.432	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	214	ASN	0	0.048	0.071	23.134	0.005	0.005	0.000	0.000	0.000	0.000
186	A	215	PRO	0	0.068	0.024	27.651	0.004	0.004	0.000	0.000	0.000	0.000
187	A	216	PRO	0	0.021	-0.008	23.993	0.005	0.005	0.000	0.000	0.000	0.000
188	A	217	THR	0	-0.045	-0.031	24.557	0.003	0.003	0.000	0.000	0.000	0.000
189	A	218	PHE	0	0.018	0.001	26.103	0.006	0.006	0.000	0.000	0.000	0.000
190	A	219	VAL	0	-0.025	-0.013	28.191	0.005	0.005	0.000	0.000	0.000	0.000
191	A	220	ALA	0	-0.037	-0.016	24.647	0.004	0.004	0.000	0.000	0.000	0.000
192	A	221	HIS	0	-0.024	-0.011	24.449	0.008	0.008	0.000	0.000	0.000	0.000
193	A	222	ASN	0	-0.008	-0.013	28.896	0.002	0.002	0.000	0.000	0.000	0.000
194	A	223	TYR	0	0.056	0.012	29.419	0.002	0.002	0.000	0.000	0.000	0.000
195	A	224	MET	0	0.007	0.029	32.590	0.000	0.000	0.000	0.000	0.000	0.000
196	A	225	PRO	0	-0.045	-0.015	36.039	0.000	0.000	0.000	0.000	0.000	0.000
197	A	226	VAL	0	-0.037	-0.008	36.714	0.001	0.001	0.000	0.000	0.000	0.000
198	A	227	ALA	0	0.002	-0.004	36.715	0.001	0.001	0.000	0.000	0.000	0.000
199	A	228	LYS	1	0.817	0.911	38.057	0.020	0.020	0.000	0.000	0.000	0.000
200	A	229	ASN	0	0.010	0.016	39.956	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	230	TYR	0	0.001	-0.019	30.857	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	231	THR	0	0.026	0.006	37.469	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	232	LEU	0	-0.025	0.000	34.814	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	233	SER	0	0.018	-0.026	35.211	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	234	GLY	0	0.012	0.006	33.120	0.000	0.000	0.000	0.000	0.000	0.000
206	A	235	HIS	0	0.010	0.025	31.665	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	236	PHE	0	-0.006	-0.010	28.149	0.001	0.001	0.000	0.000	0.000	0.000
208	A	237	ILE	0	0.010	0.008	26.041	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	238	THR	0	-0.002	-0.008	22.388	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	239	PRO	0	-0.007	0.010	19.606	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	240	GLU	-1	-0.831	-0.919	15.969	-0.101	-0.101	0.000	0.000	0.000	0.000
212	A	241	MET	0	-0.024	-0.009	14.111	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	242	LEU	0	0.002	-0.002	7.108	0.000	0.000	0.000	0.000	0.000	0.000
214	A	243	LEU	0	-0.011	-0.006	9.112	0.000	0.000	0.000	0.000	0.000	0.000
215	A	244	TYR	0	0.052	0.010	2.497	-2.693	-0.877	2.319	-0.976	-3.158	-0.009
216	A	245	SER	0	0.011	0.001	6.039	0.025	0.025	0.000	0.000	0.000	0.000
217	A	246	LYS	1	0.814	0.890	7.867	0.014	0.014	0.000	0.000	0.000	0.000
218	A	247	VAL	0	0.000	0.005	10.456	-0.025	-0.025	0.000	0.000	0.000	0.000
219	A	248	LYS	1	0.859	0.914	4.567	-1.834	-1.728	-0.001	-0.004	-0.100	0.000
220	A	249	TRP	0	0.049	0.026	6.128	-0.152	-0.152	0.000	0.000	0.000	0.000
221	A	250	ASP	-1	-0.812	-0.889	8.210	-0.124	-0.124	0.000	0.000	0.000	0.000
222	A	251	LYS	1	0.793	0.882	8.206	-0.148	-0.148	0.000	0.000	0.000	0.000
223	A	252	LEU	0	-0.033	0.014	3.290	-0.363	0.015	0.018	-0.064	-0.332	0.000
224	A	253	THR	0	-0.021	-0.039	7.779	0.098	0.098	0.000	0.000	0.000	0.000
225	A	254	ALA	0	0.054	0.011	9.154	-0.084	-0.084	0.000	0.000	0.000	0.000
226	A	255	ASP	-1	-0.832	-0.918	11.060	-0.428	-0.428	0.000	0.000	0.000	0.000
227	A	256	GLU	-1	-0.756	-0.843	5.455	-0.822	-0.822	0.000	0.000	0.000	0.000
228	A	257	GLN	0	-0.004	-0.004	6.829	-0.062	-0.062	0.000	0.000	0.000	0.000
229	A	258	GLN	0	0.048	0.016	8.091	-0.015	-0.015	0.000	0.000	0.000	0.000
230	A	259	LYS	1	0.847	0.938	7.344	0.548	0.548	0.000	0.000	0.000	0.000
231	A	260	ILE	0	-0.003	0.000	3.142	-0.539	-0.031	0.119	-0.103	-0.524	0.000
232	A	261	LEU	0	0.007	-0.001	6.299	0.055	0.055	0.000	0.000	0.000	0.000
233	A	262	THR	0	-0.033	-0.022	9.731	0.055	0.055	0.000	0.000	0.000	0.000
234	A	263	LEU	0	0.003	-0.005	7.282	0.035	0.035	0.000	0.000	0.000	0.000
235	A	264	ALA	0	0.010	0.008	8.233	0.011	0.011	0.000	0.000	0.000	0.000
236	A	265	ARG	1	0.838	0.909	9.899	0.264	0.264	0.000	0.000	0.000	0.000
237	A	266	GLU	-1	-0.813	-0.899	12.455	-0.361	-0.361	0.000	0.000	0.000	0.000
238	A	267	ALA	0	-0.011	-0.010	10.466	0.034	0.034	0.000	0.000	0.000	0.000
239	A	268	GLN	0	-0.027	-0.011	12.555	0.015	0.015	0.000	0.000	0.000	0.000
240	A	269	PHE	0	-0.009	-0.006	15.163	0.027	0.027	0.000	0.000	0.000	0.000
241	A	270	GLU	-1	-0.855	-0.891	14.593	-0.250	-0.250	0.000	0.000	0.000	0.000
242	A	271	GLN	0	-0.023	-0.046	14.247	0.017	0.017	0.000	0.000	0.000	0.000
243	A	272	ARG	1	0.793	0.860	16.205	0.172	0.172	0.000	0.000	0.000	0.000
244	A	273	LYS	1	0.850	0.914	18.799	0.239	0.239	0.000	0.000	0.000	0.000
245	A	274	LEU	0	-0.029	-0.015	16.084	0.013	0.013	0.000	0.000	0.000	0.000
246	A	275	TRP	0	0.007	-0.003	19.757	0.016	0.016	0.000	0.000	0.000	0.000
247	A	276	ASP	-1	-0.858	-0.942	21.281	-0.110	-0.110	0.000	0.000	0.000	0.000
248	A	277	ALA	0	-0.021	-0.005	23.814	0.011	0.011	0.000	0.000	0.000	0.000
249	A	278	TYR	0	-0.003	-0.009	21.787	0.011	0.011	0.000	0.000	0.000	0.000
250	A	279	ASN	0	0.030	0.007	24.516	0.015	0.015	0.000	0.000	0.000	0.000
251	A	280	GLN	0	-0.004	0.002	26.622	0.006	0.006	0.000	0.000	0.000	0.000
252	A	281	GLU	-1	-0.811	-0.895	26.450	-0.064	-0.064	0.000	0.000	0.000	0.000
253	A	282	ALA	0	-0.017	0.003	27.213	0.007	0.007	0.000	0.000	0.000	0.000
254	A	283	LEU	0	0.026	0.005	29.227	0.007	0.007	0.000	0.000	0.000	0.000
255	A	284	ALA	0	-0.015	-0.001	32.212	0.005	0.005	0.000	0.000	0.000	0.000
256	A	285	LYS	1	0.824	0.885	28.894	0.065	0.065	0.000	0.000	0.000	0.000
257	A	286	MET	0	0.013	0.019	32.230	0.003	0.003	0.000	0.000	0.000	0.000
258	A	287	LYS	1	0.941	0.984	34.741	0.044	0.044	0.000	0.000	0.000	0.000
259	A	288	ALA	0	-0.031	-0.015	36.480	0.003	0.003	0.000	0.000	0.000	0.000
260	A	289	GLY	0	0.008	0.012	36.958	0.003	0.003	0.000	0.000	0.000	0.000
261	A	290	GLY	0	-0.018	-0.011	38.155	0.003	0.003	0.000	0.000	0.000	0.000
262	A	291	VAL	0	-0.062	-0.028	35.945	0.002	0.002	0.000	0.000	0.000	0.000
263	A	292	GLN	0	-0.061	-0.032	39.247	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	293	PHE	0	-0.017	-0.020	34.633	0.000	0.000	0.000	0.000	0.000	0.000
265	A	294	HIS	0	-0.009	-0.005	39.833	0.000	0.000	0.000	0.000	0.000	0.000
266	A	295	GLU	-1	-0.819	-0.911	38.911	-0.042	-0.042	0.000	0.000	0.000	0.000
267	A	296	ILE	0	-0.025	-0.010	40.143	0.002	0.002	0.000	0.000	0.000	0.000
268	A	297	ASP	-1	-0.826	-0.910	41.754	-0.031	-0.031	0.000	0.000	0.000	0.000
269	A	298	LYS	1	0.821	0.905	37.170	0.041	0.041	0.000	0.000	0.000	0.000
270	A	299	ALA	0	-0.022	-0.008	40.711	0.000	0.000	0.000	0.000	0.000	0.000
271	A	300	TYR	0	-0.018	-0.012	43.092	0.001	0.001	0.000	0.000	0.000	0.000
272	A	301	PHE	0	0.055	0.021	39.266	0.001	0.001	0.000	0.000	0.000	0.000
273	A	302	VAL	0	0.018	0.033	37.915	0.000	0.000	0.000	0.000	0.000	0.000
274	A	303	LYS	1	0.949	0.985	39.938	0.021	0.021	0.000	0.000	0.000	0.000
275	A	304	ALA	0	-0.047	-0.022	42.042	0.001	0.001	0.000	0.000	0.000	0.000
276	A	305	THR	0	0.021	-0.017	37.151	0.000	0.000	0.000	0.000	0.000	0.000
277	A	306	GLU	-1	-0.840	-0.891	38.153	-0.031	-0.031	0.000	0.000	0.000	0.000
278	A	307	PRO	0	0.005	-0.004	39.583	0.000	0.000	0.000	0.000	0.000	0.000
279	A	308	VAL	0	0.008	0.001	34.369	0.001	0.001	0.000	0.000	0.000	0.000
280	A	309	ARG	1	0.720	0.818	34.470	0.031	0.031	0.000	0.000	0.000	0.000
281	A	310	ALA	0	0.003	0.002	36.230	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	311	GLN	0	-0.079	-0.035	37.841	0.001	0.001	0.000	0.000	0.000	0.000
283	A	312	TYR	0	-0.079	-0.049	32.452	0.003	0.003	0.000	0.000	0.000	0.000
284	A	313	GLY	0	0.043	0.023	32.478	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	314	GLU	-1	-0.812	-0.912	33.370	-0.019	-0.019	0.000	0.000	0.000	0.000
286	A	315	LYS	1	0.725	0.850	30.510	0.016	0.016	0.000	0.000	0.000	0.000
287	A	316	HIS	0	-0.058	-0.029	27.769	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	317	GLN	0	0.043	0.022	32.108	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	318	ALA	0	0.021	0.014	32.895	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	319	LEU	0	-0.011	0.001	26.379	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	320	MET	0	-0.004	0.002	30.540	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	321	LYS	1	0.933	0.984	32.431	0.039	0.039	0.000	0.000	0.000	0.000
293	A	322	ALA	0	-0.002	0.005	30.637	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	323	ILE	0	-0.002	-0.004	27.692	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	324	ALA	0	0.007	0.010	30.747	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	325	ASP	-1	-0.845	-0.947	34.310	-0.046	-0.046	0.000	0.000	0.000	0.000
297	A	326	VAL	0	0.012	0.016	29.755	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	327	GLN	0	-0.046	-0.033	33.020	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	328	ALA	0	-0.031	-0.013	35.087	0.001	0.001	0.000	0.000	0.000	0.000
300	A	329	GLU	-1	-0.956	-0.987	33.976	-0.056	-0.056	0.000	0.000	0.000	0.000
301	A	330	ASN	0	-0.103	-0.047	31.690	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	331	LEU	0	-0.056	-0.007	35.616	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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