FMO DATABASE

FMODB ID: 82LJY

Calculation Name: 4F43-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4F43

Chain ID: A

ChEMBL ID:

UniProt ID: Q7CWV1

Base Structure: X-ray

Registration Date: 2023-06-20

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	320
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4553143.962364
FMO2-HF: Nuclear repulsion	4426175.823269
FMO2-HF: Total energy	-126968.139095
FMO2-MP2: Total energy	-127336.397471

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:102:ASP)

Summations of interaction energy for fragment #1(A:102: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.
-142.887	-134.538	28.862	-18.386	-18.825	0.21

Interaction energy analysis for fragmet #1(A:102:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.776 / q_NPA : -0.914

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	104	PRO	0	0.000	0.023	3.538	-5.433	-3.514	0.020	-0.739	-1.201	0.002
4	A	105	LYS	1	0.852	0.898	3.415	-28.820	-28.048	0.043	-0.341	-0.473	-0.002
5	A	106	THR	0	-0.010	-0.016	5.409	-1.997	-1.997	0.000	0.000	0.000	0.000
6	A	107	GLY	0	0.010	0.003	9.024	0.385	0.385	0.000	0.000	0.000	0.000
7	A	108	VAL	0	0.003	0.004	10.876	-0.325	-0.325	0.000	0.000	0.000	0.000
8	A	109	ALA	0	0.033	0.025	14.137	-0.136	-0.136	0.000	0.000	0.000	0.000
9	A	110	THR	0	0.040	0.011	15.811	-0.684	-0.684	0.000	0.000	0.000	0.000
10	A	111	SER	0	-0.012	-0.034	18.921	-1.044	-1.044	0.000	0.000	0.000	0.000
11	A	112	ILE	0	-0.108	-0.058	18.106	-0.753	-0.753	0.000	0.000	0.000	0.000
12	A	113	VAL	0	0.035	0.022	19.011	-0.509	-0.509	0.000	0.000	0.000	0.000
13	A	114	GLU	-1	-0.867	-0.931	21.750	11.742	11.742	0.000	0.000	0.000	0.000
14	A	115	LYS	1	0.794	0.884	23.484	-13.315	-13.315	0.000	0.000	0.000	0.000
15	A	116	ILE	0	-0.040	-0.012	22.215	-0.389	-0.389	0.000	0.000	0.000	0.000
16	A	117	GLU	-1	-0.912	-0.961	24.826	11.541	11.541	0.000	0.000	0.000	0.000
17	A	118	ARG	1	0.821	0.890	27.735	-10.988	-10.988	0.000	0.000	0.000	0.000
18	A	119	ALA	0	-0.038	-0.015	29.339	-0.356	-0.356	0.000	0.000	0.000	0.000
19	A	120	GLU	-1	-0.876	-0.927	29.216	10.268	10.268	0.000	0.000	0.000	0.000
20	A	121	PHE	0	-0.013	-0.012	31.583	-0.248	-0.248	0.000	0.000	0.000	0.000
21	A	122	ASN	0	-0.003	0.007	33.319	-0.336	-0.336	0.000	0.000	0.000	0.000
22	A	123	THR	0	-0.006	-0.006	36.349	0.002	0.002	0.000	0.000	0.000	0.000
23	A	124	ALA	0	0.003	0.002	38.735	-0.150	-0.150	0.000	0.000	0.000	0.000
24	A	125	GLY	0	0.025	0.014	36.150	0.128	0.128	0.000	0.000	0.000	0.000
25	A	126	ARG	1	0.908	0.953	32.636	-9.378	-9.378	0.000	0.000	0.000	0.000
26	A	127	LYS	1	0.913	0.956	30.541	-9.704	-9.704	0.000	0.000	0.000	0.000
27	A	128	PRO	0	0.038	0.031	26.591	0.046	0.046	0.000	0.000	0.000	0.000
28	A	129	THR	0	0.003	-0.018	25.829	0.526	0.526	0.000	0.000	0.000	0.000
29	A	130	VAL	0	0.012	0.008	22.759	0.427	0.427	0.000	0.000	0.000	0.000
30	A	131	LEU	0	0.000	0.003	21.831	0.664	0.664	0.000	0.000	0.000	0.000
31	A	132	LEU	0	0.042	0.019	21.012	0.650	0.650	0.000	0.000	0.000	0.000
32	A	133	ARG	1	0.792	0.865	18.494	-15.412	-15.412	0.000	0.000	0.000	0.000
33	A	134	ILE	0	-0.016	-0.014	16.633	0.982	0.982	0.000	0.000	0.000	0.000
34	A	135	ALA	0	0.001	-0.001	16.329	1.278	1.278	0.000	0.000	0.000	0.000
35	A	136	ASP	-1	-0.834	-0.908	16.638	16.064	16.064	0.000	0.000	0.000	0.000
36	A	137	PHE	0	-0.043	-0.024	10.783	1.211	1.211	0.000	0.000	0.000	0.000
37	A	138	ILE	0	-0.009	-0.016	11.816	1.953	1.953	0.000	0.000	0.000	0.000
38	A	139	ALA	0	0.005	0.007	11.955	1.465	1.465	0.000	0.000	0.000	0.000
39	A	140	ALA	0	-0.005	-0.007	13.007	0.631	0.631	0.000	0.000	0.000	0.000
40	A	141	MET	0	-0.002	0.003	6.568	0.535	0.535	0.000	0.000	0.000	0.000
41	A	142	ASN	0	-0.086	-0.043	8.169	3.331	3.331	0.000	0.000	0.000	0.000
42	A	143	GLY	0	0.030	0.019	8.185	-2.426	-2.426	0.000	0.000	0.000	0.000
43	A	144	MET	0	-0.071	-0.014	6.063	1.120	1.120	0.000	0.000	0.000	0.000
44	A	145	ASP	-1	-0.815	-0.904	3.285	42.840	43.419	0.030	-0.278	-0.331	0.001
45	A	146	ALA	0	-0.015	0.005	4.224	9.822	10.070	0.001	-0.062	-0.187	0.000
46	A	147	LYS	1	0.890	0.902	1.667	-125.021	-127.450	17.313	-8.962	-5.921	0.117
47	A	148	GLN	0	-0.028	-0.007	6.686	-4.074	-4.074	0.000	0.000	0.000	0.000
48	A	149	ASP	-1	-0.844	-0.925	9.132	27.330	27.330	0.000	0.000	0.000	0.000
49	A	150	MET	0	-0.040	-0.007	2.455	-4.913	-3.326	1.148	-1.056	-1.679	0.019
50	A	151	GLN	0	-0.053	-0.039	8.515	-0.487	-0.487	0.000	0.000	0.000	0.000
51	A	152	ALA	0	0.037	0.019	11.195	-1.962	-1.962	0.000	0.000	0.000	0.000
52	A	153	LEU	0	-0.014	0.000	10.852	-1.896	-1.896	0.000	0.000	0.000	0.000
53	A	154	TRP	0	-0.019	-0.012	12.017	-1.673	-1.673	0.000	0.000	0.000	0.000
54	A	155	ASP	-1	-0.839	-0.912	13.805	19.567	19.567	0.000	0.000	0.000	0.000
55	A	156	ALA	0	-0.010	-0.005	16.465	-1.442	-1.442	0.000	0.000	0.000	0.000
56	A	157	GLU	-1	-0.755	-0.824	16.069	15.984	15.984	0.000	0.000	0.000	0.000
57	A	158	ILE	0	-0.022	-0.024	17.234	-1.248	-1.248	0.000	0.000	0.000	0.000
58	A	159	ALA	0	-0.043	-0.015	19.503	-0.994	-0.994	0.000	0.000	0.000	0.000
59	A	160	ILE	0	-0.028	0.000	20.795	-0.944	-0.944	0.000	0.000	0.000	0.000
60	A	161	MET	0	-0.088	-0.036	19.186	-0.997	-0.997	0.000	0.000	0.000	0.000
61	A	162	ASN	0	0.026	0.015	24.175	-0.701	-0.701	0.000	0.000	0.000	0.000
62	A	163	GLY	0	0.052	0.044	25.715	-0.287	-0.287	0.000	0.000	0.000	0.000
63	A	164	ARG	1	0.834	0.896	27.360	-11.080	-11.080	0.000	0.000	0.000	0.000
64	A	165	ALA	0	0.062	0.037	29.161	0.034	0.034	0.000	0.000	0.000	0.000
65	A	166	GLN	0	0.114	0.041	26.786	0.147	0.147	0.000	0.000	0.000	0.000
66	A	167	THR	0	0.011	0.009	26.129	0.472	0.472	0.000	0.000	0.000	0.000
67	A	168	THR	0	-0.009	0.010	26.652	0.181	0.181	0.000	0.000	0.000	0.000
68	A	169	ILE	0	0.064	0.036	22.282	0.401	0.401	0.000	0.000	0.000	0.000
69	A	170	ILE	0	0.026	0.013	22.105	0.706	0.706	0.000	0.000	0.000	0.000
70	A	171	SER	0	-0.057	-0.034	21.853	0.519	0.519	0.000	0.000	0.000	0.000
71	A	172	TYR	0	-0.022	-0.024	21.539	0.060	0.060	0.000	0.000	0.000	0.000
72	A	173	ILE	0	0.037	0.026	16.885	0.655	0.655	0.000	0.000	0.000	0.000
73	A	174	THR	0	-0.073	-0.040	17.243	1.157	1.157	0.000	0.000	0.000	0.000
74	A	175	LYS	1	0.917	0.957	18.205	-12.852	-12.852	0.000	0.000	0.000	0.000
75	A	176	TYR	0	0.001	-0.031	14.889	0.041	0.041	0.000	0.000	0.000	0.000
76	A	177	ARG	1	0.859	0.912	12.804	-21.829	-21.829	0.000	0.000	0.000	0.000
77	A	178	ASN	0	-0.034	-0.030	13.402	1.731	1.731	0.000	0.000	0.000	0.000
78	A	179	ALA	0	0.058	0.036	14.926	0.092	0.092	0.000	0.000	0.000	0.000
79	A	180	ILE	0	0.021	0.006	8.699	0.442	0.442	0.000	0.000	0.000	0.000
80	A	181	ARG	1	0.795	0.885	10.050	-20.103	-20.103	0.000	0.000	0.000	0.000
81	A	182	GLU	-1	-0.846	-0.894	11.824	16.779	16.779	0.000	0.000	0.000	0.000
82	A	183	ALA	0	-0.039	-0.003	10.978	-0.346	-0.346	0.000	0.000	0.000	0.000
83	A	184	PHE	0	-0.023	-0.013	6.148	0.802	0.802	0.000	0.000	0.000	0.000
84	A	185	GLY	0	0.072	0.041	7.960	0.358	0.358	0.000	0.000	0.000	0.000
85	A	186	ASP	-1	-0.854	-0.944	8.125	26.116	26.116	0.000	0.000	0.000	0.000
86	A	187	ASP	-1	-0.912	-0.960	5.028	34.376	34.396	-0.001	-0.004	-0.015	0.000
87	A	188	HIS	0	0.047	0.037	2.269	-11.183	-9.360	4.764	-2.941	-3.646	0.021
88	A	189	PRO	0	-0.028	-0.036	2.129	-19.281	-15.553	5.545	-3.978	-5.295	0.052
89	A	190	MET	0	0.076	0.057	4.892	-8.649	-8.547	-0.001	-0.025	-0.077	0.000
90	A	191	LEU	0	-0.052	-0.007	6.850	-6.127	-6.127	0.000	0.000	0.000	0.000
91	A	192	LYS	1	0.759	0.880	6.233	-44.145	-44.145	0.000	0.000	0.000	0.000
92	A	193	ILE	0	0.000	0.030	6.589	-0.815	-0.815	0.000	0.000	0.000	0.000
93	A	194	ALA	0	0.056	0.014	10.214	-3.015	-3.015	0.000	0.000	0.000	0.000
94	A	195	THR	0	-0.060	-0.022	12.195	-1.132	-1.132	0.000	0.000	0.000	0.000
95	A	196	GLY	0	0.013	0.009	15.245	-0.387	-0.387	0.000	0.000	0.000	0.000
96	A	197	ASP	-1	-0.774	-0.904	18.568	14.850	14.850	0.000	0.000	0.000	0.000
97	A	198	ALA	0	0.012	0.006	20.739	-0.404	-0.404	0.000	0.000	0.000	0.000
98	A	199	ALA	0	0.026	0.013	22.387	-0.586	-0.586	0.000	0.000	0.000	0.000
99	A	200	MET	0	-0.035	-0.011	21.990	-0.714	-0.714	0.000	0.000	0.000	0.000
100	A	201	TYR	0	-0.034	-0.022	19.447	-0.236	-0.236	0.000	0.000	0.000	0.000
101	A	202	ASP	-1	-0.812	-0.886	25.161	11.569	11.569	0.000	0.000	0.000	0.000
102	A	203	GLU	-1	-0.834	-0.890	27.999	9.524	9.524	0.000	0.000	0.000	0.000
103	A	204	ALA	0	-0.033	-0.019	27.705	-0.435	-0.435	0.000	0.000	0.000	0.000
104	A	205	ARG	1	0.820	0.885	26.698	-12.162	-12.162	0.000	0.000	0.000	0.000
105	A	206	ARG	1	0.820	0.867	30.483	-9.620	-9.620	0.000	0.000	0.000	0.000
106	A	207	VAL	0	0.013	-0.005	32.962	-0.385	-0.385	0.000	0.000	0.000	0.000
107	A	208	LYS	1	0.805	0.903	31.714	-10.234	-10.234	0.000	0.000	0.000	0.000
108	A	209	MET	0	0.021	0.003	34.023	-0.235	-0.235	0.000	0.000	0.000	0.000
109	A	210	GLU	-1	-0.847	-0.887	36.531	8.329	8.329	0.000	0.000	0.000	0.000
110	A	211	LYS	1	0.916	0.966	35.489	-9.335	-9.335	0.000	0.000	0.000	0.000
111	A	212	ILE	0	0.007	0.016	36.125	-0.194	-0.194	0.000	0.000	0.000	0.000
112	A	213	ALA	0	0.048	0.035	40.159	-0.247	-0.247	0.000	0.000	0.000	0.000
113	A	214	ASN	0	-0.005	-0.016	42.029	-0.188	-0.188	0.000	0.000	0.000	0.000
114	A	215	LYS	1	0.851	0.910	42.315	-7.739	-7.739	0.000	0.000	0.000	0.000
115	A	216	HIS	0	-0.002	-0.023	42.359	-0.229	-0.229	0.000	0.000	0.000	0.000
116	A	217	GLY	0	-0.035	-0.007	46.132	-0.145	-0.145	0.000	0.000	0.000	0.000
117	A	218	ALA	0	-0.058	-0.029	48.272	-0.135	-0.135	0.000	0.000	0.000	0.000
118	A	219	LEU	0	-0.038	-0.001	47.480	0.041	0.041	0.000	0.000	0.000	0.000
119	A	220	ILE	0	0.030	0.028	48.043	-0.150	-0.150	0.000	0.000	0.000	0.000
120	A	221	THR	0	0.006	-0.012	51.411	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	222	PHE	0	0.003	0.004	49.272	-0.052	-0.052	0.000	0.000	0.000	0.000
122	A	223	GLU	-1	-0.863	-0.944	53.902	5.480	5.480	0.000	0.000	0.000	0.000
123	A	224	ASN	0	0.018	0.013	56.863	-0.157	-0.157	0.000	0.000	0.000	0.000
124	A	225	TYR	0	-0.026	-0.043	53.754	0.012	0.012	0.000	0.000	0.000	0.000
125	A	226	ARG	1	0.864	0.916	55.147	-5.361	-5.361	0.000	0.000	0.000	0.000
126	A	227	GLN	0	0.018	0.014	57.779	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	228	VAL	0	0.033	0.028	51.365	0.016	0.016	0.000	0.000	0.000	0.000
128	A	229	LEU	0	0.028	0.014	51.578	0.061	0.061	0.000	0.000	0.000	0.000
129	A	230	LYS	1	0.820	0.904	54.266	-5.420	-5.420	0.000	0.000	0.000	0.000
130	A	231	ILE	0	0.069	0.032	53.832	-0.020	-0.020	0.000	0.000	0.000	0.000
131	A	232	CYS	0	-0.032	-0.004	50.944	0.085	0.085	0.000	0.000	0.000	0.000
132	A	233	GLU	-1	-0.790	-0.881	52.679	5.602	5.602	0.000	0.000	0.000	0.000
133	A	234	ASP	-1	-0.806	-0.869	54.995	5.412	5.412	0.000	0.000	0.000	0.000
134	A	235	CYS	0	-0.048	-0.023	51.443	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	236	LEU	0	-0.028	-0.014	50.498	0.052	0.052	0.000	0.000	0.000	0.000
136	A	237	LYS	1	0.736	0.834	52.809	-5.554	-5.554	0.000	0.000	0.000	0.000
137	A	238	SER	0	0.029	0.036	52.740	-0.107	-0.107	0.000	0.000	0.000	0.000
138	A	239	SER	0	0.034	0.011	53.792	0.007	0.007	0.000	0.000	0.000	0.000
139	A	240	ASP	-1	-0.819	-0.903	48.871	6.638	6.638	0.000	0.000	0.000	0.000
140	A	241	PRO	0	0.033	0.004	46.062	0.023	0.023	0.000	0.000	0.000	0.000
141	A	242	LEU	0	0.004	0.004	43.735	0.149	0.149	0.000	0.000	0.000	0.000
142	A	243	MET	0	-0.002	-0.006	46.396	0.052	0.052	0.000	0.000	0.000	0.000
143	A	244	ILE	0	-0.011	0.008	48.390	0.010	0.010	0.000	0.000	0.000	0.000
144	A	245	GLY	0	-0.002	-0.003	44.908	0.030	0.030	0.000	0.000	0.000	0.000
145	A	246	ILE	0	-0.003	-0.013	45.492	0.105	0.105	0.000	0.000	0.000	0.000
146	A	247	GLY	0	0.031	0.015	46.868	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	248	LEU	0	-0.014	-0.026	44.887	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	249	ILE	0	-0.060	-0.025	42.156	0.045	0.045	0.000	0.000	0.000	0.000
149	A	250	GLY	0	0.008	0.002	44.969	0.043	0.043	0.000	0.000	0.000	0.000
150	A	251	MET	0	-0.050	-0.011	48.242	-0.143	-0.143	0.000	0.000	0.000	0.000
151	A	252	THR	0	0.029	0.006	44.861	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	253	GLY	0	0.039	0.036	44.008	0.127	0.127	0.000	0.000	0.000	0.000
153	A	254	ARG	1	0.772	0.891	39.787	-7.507	-7.507	0.000	0.000	0.000	0.000
154	A	255	ALA	0	-0.040	-0.031	36.667	-0.084	-0.084	0.000	0.000	0.000	0.000
155	A	256	PRO	0	0.026	-0.005	37.978	0.019	0.019	0.000	0.000	0.000	0.000
156	A	257	TYR	0	-0.036	-0.033	30.309	0.038	0.038	0.000	0.000	0.000	0.000
157	A	258	GLU	-1	-0.701	-0.815	35.480	8.787	8.787	0.000	0.000	0.000	0.000
158	A	259	VAL	0	-0.002	-0.003	36.998	-0.059	-0.059	0.000	0.000	0.000	0.000
159	A	260	PHE	0	-0.014	-0.010	38.597	-0.116	-0.116	0.000	0.000	0.000	0.000
160	A	261	THR	0	-0.047	-0.020	34.424	0.032	0.032	0.000	0.000	0.000	0.000
161	A	262	GLN	0	-0.029	-0.023	31.479	0.185	0.185	0.000	0.000	0.000	0.000
162	A	263	ALA	0	0.021	0.037	36.403	0.037	0.037	0.000	0.000	0.000	0.000
163	A	264	GLU	-1	-0.880	-0.907	38.129	8.147	8.147	0.000	0.000	0.000	0.000
164	A	265	PHE	0	-0.043	-0.018	41.632	-0.051	-0.051	0.000	0.000	0.000	0.000
165	A	266	SER	0	0.015	0.010	44.376	-0.111	-0.111	0.000	0.000	0.000	0.000
166	A	267	PRO	0	-0.011	-0.005	47.069	0.002	0.002	0.000	0.000	0.000	0.000
167	A	268	ALA	0	0.065	0.048	48.850	0.056	0.056	0.000	0.000	0.000	0.000
168	A	269	PRO	0	0.004	-0.011	49.705	-0.150	-0.150	0.000	0.000	0.000	0.000
169	A	270	TYR	0	0.042	0.032	52.727	0.054	0.054	0.000	0.000	0.000	0.000
170	A	271	GLY	0	-0.002	0.003	54.563	-0.134	-0.134	0.000	0.000	0.000	0.000
171	A	272	LYS	1	0.851	0.904	56.267	-5.376	-5.376	0.000	0.000	0.000	0.000
172	A	273	GLY	0	0.044	0.042	57.274	0.009	0.009	0.000	0.000	0.000	0.000
173	A	274	VAL	0	0.019	0.004	54.339	0.094	0.094	0.000	0.000	0.000	0.000
174	A	275	SER	0	0.005	-0.008	52.675	-0.169	-0.169	0.000	0.000	0.000	0.000
175	A	276	LYS	1	0.932	0.988	54.308	-5.232	-5.232	0.000	0.000	0.000	0.000
176	A	277	TRP	0	0.018	0.004	54.174	-0.017	-0.017	0.000	0.000	0.000	0.000
177	A	278	SER	0	-0.019	-0.020	49.309	0.025	0.025	0.000	0.000	0.000	0.000
178	A	279	ILE	0	-0.052	-0.021	46.235	-0.119	-0.119	0.000	0.000	0.000	0.000
179	A	280	LEU	0	0.025	0.014	44.275	0.100	0.100	0.000	0.000	0.000	0.000
180	A	281	PHE	0	-0.007	-0.022	37.478	-0.059	-0.059	0.000	0.000	0.000	0.000
181	A	282	ASN	0	0.014	-0.004	35.649	0.263	0.263	0.000	0.000	0.000	0.000
182	A	283	GLY	0	0.074	0.042	34.749	-0.170	-0.170	0.000	0.000	0.000	0.000
183	A	284	GLN	0	-0.004	0.004	33.486	-0.234	-0.234	0.000	0.000	0.000	0.000
184	A	285	ALA	0	0.050	0.014	31.450	0.378	0.378	0.000	0.000	0.000	0.000
185	A	286	LYS	1	0.887	0.915	28.214	-10.445	-10.445	0.000	0.000	0.000	0.000
186	A	287	THR	0	0.033	0.018	27.936	0.445	0.445	0.000	0.000	0.000	0.000
187	A	288	LYS	1	0.876	0.934	23.087	-12.570	-12.570	0.000	0.000	0.000	0.000
188	A	289	GLN	0	0.034	0.026	23.327	0.285	0.285	0.000	0.000	0.000	0.000
189	A	290	GLY	0	0.042	0.039	25.068	0.191	0.191	0.000	0.000	0.000	0.000
190	A	291	GLU	-1	-0.870	-0.934	25.782	10.912	10.912	0.000	0.000	0.000	0.000
191	A	292	GLY	0	0.004	0.016	28.107	-0.377	-0.377	0.000	0.000	0.000	0.000
192	A	293	THR	0	-0.095	-0.061	28.245	-0.376	-0.376	0.000	0.000	0.000	0.000
193	A	294	LYS	1	0.894	0.920	31.208	-9.322	-9.322	0.000	0.000	0.000	0.000
194	A	295	PHE	0	-0.016	-0.006	27.625	-0.161	-0.161	0.000	0.000	0.000	0.000
195	A	296	GLY	0	0.044	0.029	31.128	0.043	0.043	0.000	0.000	0.000	0.000
196	A	297	ILE	0	-0.042	-0.003	33.366	-0.210	-0.210	0.000	0.000	0.000	0.000
197	A	298	THR	0	0.013	0.002	36.014	-0.058	-0.058	0.000	0.000	0.000	0.000
198	A	299	TYR	0	-0.071	-0.046	37.750	-0.129	-0.129	0.000	0.000	0.000	0.000
199	A	300	GLU	-1	-0.842	-0.896	41.474	6.475	6.475	0.000	0.000	0.000	0.000
200	A	301	ILE	0	-0.056	-0.018	42.492	0.091	0.091	0.000	0.000	0.000	0.000
201	A	302	PRO	0	0.043	0.022	45.641	-0.129	-0.129	0.000	0.000	0.000	0.000
202	A	303	VAL	0	-0.036	-0.011	47.997	0.146	0.146	0.000	0.000	0.000	0.000
203	A	304	LEU	0	-0.015	-0.010	50.339	-0.124	-0.124	0.000	0.000	0.000	0.000
204	A	305	THR	0	-0.046	-0.046	52.898	-0.131	-0.131	0.000	0.000	0.000	0.000
205	A	306	ARG	1	0.849	0.926	54.088	-5.335	-5.335	0.000	0.000	0.000	0.000
206	A	307	SER	0	0.052	-0.001	52.370	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	308	GLU	-1	-0.795	-0.903	52.955	5.644	5.644	0.000	0.000	0.000	0.000
208	A	309	THR	0	-0.053	-0.029	54.694	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	310	VAL	0	0.026	0.017	48.672	0.054	0.054	0.000	0.000	0.000	0.000
210	A	311	LEU	0	0.016	0.007	49.342	0.122	0.122	0.000	0.000	0.000	0.000
211	A	312	ALA	0	-0.011	0.001	50.458	0.062	0.062	0.000	0.000	0.000	0.000
212	A	313	ALA	0	-0.005	-0.001	50.646	0.027	0.027	0.000	0.000	0.000	0.000
213	A	314	TYR	0	-0.012	-0.043	41.957	0.028	0.028	0.000	0.000	0.000	0.000
214	A	315	LYS	1	0.823	0.901	46.922	-6.320	-6.320	0.000	0.000	0.000	0.000
215	A	316	ARG	1	0.858	0.915	48.621	-5.919	-5.919	0.000	0.000	0.000	0.000
216	A	317	LEU	0	-0.017	0.006	43.497	0.033	0.033	0.000	0.000	0.000	0.000
217	A	318	ARG	1	0.802	0.897	40.456	-7.615	-7.615	0.000	0.000	0.000	0.000
218	A	319	GLU	-1	-0.829	-0.901	44.416	6.564	6.564	0.000	0.000	0.000	0.000
219	A	320	SER	0	-0.026	-0.002	46.246	-0.057	-0.057	0.000	0.000	0.000	0.000
220	A	321	GLY	0	0.025	0.000	45.295	0.140	0.140	0.000	0.000	0.000	0.000
221	A	322	GLN	0	0.024	-0.009	40.652	0.008	0.008	0.000	0.000	0.000	0.000
222	A	323	GLY	0	0.020	0.016	41.751	0.205	0.205	0.000	0.000	0.000	0.000
223	A	324	LYS	1	0.890	0.936	40.264	-7.425	-7.425	0.000	0.000	0.000	0.000
224	A	325	LEU	0	-0.015	0.014	37.803	0.188	0.188	0.000	0.000	0.000	0.000
225	A	326	TRP	0	0.011	-0.025	37.310	0.162	0.162	0.000	0.000	0.000	0.000
226	A	327	HIS	0	-0.028	-0.008	36.325	0.077	0.077	0.000	0.000	0.000	0.000
227	A	328	GLY	0	-0.001	0.006	33.265	0.040	0.040	0.000	0.000	0.000	0.000
228	A	329	MET	0	-0.021	0.026	31.723	0.320	0.320	0.000	0.000	0.000	0.000
229	A	330	SER	0	0.024	0.002	27.284	0.175	0.175	0.000	0.000	0.000	0.000
230	A	331	ILE	0	0.031	-0.001	27.104	-0.361	-0.361	0.000	0.000	0.000	0.000
231	A	332	ASP	-1	-0.852	-0.897	25.587	11.932	11.932	0.000	0.000	0.000	0.000
232	A	333	ASP	-1	-0.782	-0.842	29.190	10.335	10.335	0.000	0.000	0.000	0.000
233	A	334	PHE	0	0.059	0.018	31.594	-0.282	-0.282	0.000	0.000	0.000	0.000
234	A	335	SER	0	-0.108	-0.075	31.855	-0.313	-0.313	0.000	0.000	0.000	0.000
235	A	336	SER	0	-0.027	-0.030	31.999	-0.190	-0.190	0.000	0.000	0.000	0.000
236	A	337	GLU	-1	-0.823	-0.889	34.680	7.981	7.981	0.000	0.000	0.000	0.000
237	A	338	THR	0	-0.017	-0.019	37.294	-0.322	-0.322	0.000	0.000	0.000	0.000
238	A	339	ARG	1	0.852	0.938	33.161	-9.440	-9.440	0.000	0.000	0.000	0.000
239	A	340	LEU	0	0.002	-0.010	38.089	-0.083	-0.083	0.000	0.000	0.000	0.000
240	A	341	LEU	0	0.085	0.056	40.976	-0.142	-0.142	0.000	0.000	0.000	0.000
241	A	342	LEU	0	0.012	0.016	40.074	-0.164	-0.164	0.000	0.000	0.000	0.000
242	A	343	ARG	1	0.835	0.906	41.095	-7.568	-7.568	0.000	0.000	0.000	0.000
243	A	344	ASP	-1	-0.788	-0.892	43.318	7.127	7.127	0.000	0.000	0.000	0.000
244	A	345	THR	0	0.000	-0.003	46.321	-0.220	-0.220	0.000	0.000	0.000	0.000
245	A	346	VAL	0	-0.035	-0.033	45.338	-0.119	-0.119	0.000	0.000	0.000	0.000
246	A	347	PHE	0	-0.039	-0.027	44.930	-0.017	-0.017	0.000	0.000	0.000	0.000
247	A	348	ASN	0	0.015	-0.004	49.156	-0.208	-0.208	0.000	0.000	0.000	0.000
248	A	349	LEU	0	-0.046	-0.017	49.641	-0.123	-0.123	0.000	0.000	0.000	0.000
249	A	350	PHE	0	-0.043	-0.048	48.957	-0.080	-0.080	0.000	0.000	0.000	0.000
250	A	351	GLU	-1	-0.907	-0.942	53.311	6.167	6.167	0.000	0.000	0.000	0.000
251	A	352	ASP	-1	-0.911	-0.944	54.530	5.582	5.582	0.000	0.000	0.000	0.000
252	A	353	VAL	0	-0.067	-0.037	54.973	-0.070	-0.070	0.000	0.000	0.000	0.000
253	A	354	TRP	0	-0.040	-0.037	47.023	0.042	0.042	0.000	0.000	0.000	0.000
254	A	355	PRO	0	-0.041	-0.016	51.465	-0.082	-0.082	0.000	0.000	0.000	0.000
255	A	356	LYS	1	0.950	0.975	52.330	-5.593	-5.593	0.000	0.000	0.000	0.000
256	A	357	GLU	-1	-0.881	-0.946	50.832	6.070	6.070	0.000	0.000	0.000	0.000
257	A	358	GLU	-1	-0.838	-0.871	45.998	7.302	7.302	0.000	0.000	0.000	0.000
258	A	359	LEU	0	0.041	0.028	46.962	-0.088	-0.088	0.000	0.000	0.000	0.000
259	A	360	PRO	0	0.039	0.033	47.133	0.170	0.170	0.000	0.000	0.000	0.000
260	A	361	LYS	1	0.789	0.873	41.966	-7.155	-7.155	0.000	0.000	0.000	0.000
261	A	362	PRO	0	0.027	0.011	41.293	-0.014	-0.014	0.000	0.000	0.000	0.000
262	A	363	TYR	0	-0.014	-0.014	36.830	0.016	0.016	0.000	0.000	0.000	0.000
263	A	364	GLY	0	0.026	0.027	41.288	0.024	0.024	0.000	0.000	0.000	0.000
264	A	365	LEU	0	0.059	0.021	44.412	-0.118	-0.118	0.000	0.000	0.000	0.000
265	A	366	ARG	1	0.792	0.900	37.583	-8.415	-8.415	0.000	0.000	0.000	0.000
266	A	367	HIS	0	-0.018	-0.003	40.000	-0.123	-0.123	0.000	0.000	0.000	0.000
267	A	368	LEU	0	0.018	0.015	44.396	-0.086	-0.086	0.000	0.000	0.000	0.000
268	A	369	TYR	0	-0.034	-0.033	44.372	-0.050	-0.050	0.000	0.000	0.000	0.000
269	A	370	ALA	0	0.006	0.003	44.129	-0.100	-0.100	0.000	0.000	0.000	0.000
270	A	371	GLU	-1	-0.810	-0.886	46.278	6.596	6.596	0.000	0.000	0.000	0.000
271	A	372	VAL	0	0.012	-0.006	49.097	-0.135	-0.135	0.000	0.000	0.000	0.000
272	A	373	ALA	0	0.024	0.011	48.354	-0.115	-0.115	0.000	0.000	0.000	0.000
273	A	374	TYR	0	-0.006	-0.004	48.591	-0.043	-0.043	0.000	0.000	0.000	0.000
274	A	375	HIS	1	0.787	0.884	50.472	-5.862	-5.862	0.000	0.000	0.000	0.000
275	A	376	ASN	0	-0.017	0.003	53.657	-0.144	-0.144	0.000	0.000	0.000	0.000
276	A	377	PHE	0	-0.021	-0.014	51.594	-0.088	-0.088	0.000	0.000	0.000	0.000
277	A	378	ALA	0	0.001	0.018	51.155	0.072	0.072	0.000	0.000	0.000	0.000
278	A	379	PRO	0	-0.013	-0.005	50.390	-0.115	-0.115	0.000	0.000	0.000	0.000
279	A	380	PRO	0	0.009	0.005	52.706	0.071	0.071	0.000	0.000	0.000	0.000
280	A	381	HIS	0	-0.004	0.000	50.328	-0.108	-0.108	0.000	0.000	0.000	0.000
281	A	382	VAL	0	-0.008	0.002	47.456	0.134	0.134	0.000	0.000	0.000	0.000
282	A	383	THR	0	0.040	0.014	45.154	-0.049	-0.049	0.000	0.000	0.000	0.000
283	A	384	LYS	1	0.824	0.898	46.793	-6.716	-6.716	0.000	0.000	0.000	0.000
284	A	385	ASN	0	-0.006	-0.011	42.005	-0.090	-0.090	0.000	0.000	0.000	0.000
285	A	386	SER	0	0.007	0.010	42.202	0.127	0.127	0.000	0.000	0.000	0.000
286	A	387	TYR	0	0.023	-0.009	43.063	0.134	0.134	0.000	0.000	0.000	0.000
287	A	388	PHE	0	0.014	-0.013	42.163	0.073	0.073	0.000	0.000	0.000	0.000
288	A	389	ALA	0	0.027	0.008	38.619	0.100	0.100	0.000	0.000	0.000	0.000
289	A	390	ALA	0	-0.030	0.000	39.209	0.184	0.184	0.000	0.000	0.000	0.000
290	A	391	ILE	0	0.019	0.012	41.103	0.094	0.094	0.000	0.000	0.000	0.000
291	A	392	LEU	0	-0.044	-0.006	38.926	0.033	0.033	0.000	0.000	0.000	0.000
292	A	393	GLY	0	0.047	0.042	37.283	0.220	0.220	0.000	0.000	0.000	0.000
293	A	394	HIS	0	-0.035	-0.026	34.515	0.282	0.282	0.000	0.000	0.000	0.000
294	A	395	ASN	0	0.031	0.004	30.459	0.112	0.112	0.000	0.000	0.000	0.000
295	A	396	ASN	0	0.039	0.020	32.934	-0.375	-0.375	0.000	0.000	0.000	0.000
296	A	397	ASN	0	-0.025	-0.019	33.709	0.053	0.053	0.000	0.000	0.000	0.000
297	A	398	ASP	-1	-0.838	-0.873	33.323	9.550	9.550	0.000	0.000	0.000	0.000
298	A	399	LEU	0	0.043	0.013	35.229	-0.263	-0.263	0.000	0.000	0.000	0.000
299	A	400	GLU	-1	-0.851	-0.897	33.632	9.574	9.574	0.000	0.000	0.000	0.000
300	A	401	THR	0	-0.049	-0.061	33.299	-0.055	-0.055	0.000	0.000	0.000	0.000
301	A	402	SER	0	-0.033	-0.039	35.631	-0.184	-0.184	0.000	0.000	0.000	0.000
302	A	403	LEU	0	0.041	0.017	38.265	-0.196	-0.196	0.000	0.000	0.000	0.000
303	A	404	SER	0	-0.050	-0.021	36.392	-0.080	-0.080	0.000	0.000	0.000	0.000
304	A	405	TYR	0	-0.052	-0.032	36.917	0.103	0.103	0.000	0.000	0.000	0.000
305	A	406	MET	0	-0.018	0.006	41.631	-0.250	-0.250	0.000	0.000	0.000	0.000
306	A	407	THR	0	0.035	0.015	44.018	0.052	0.052	0.000	0.000	0.000	0.000
307	A	408	TYR	0	-0.084	-0.056	45.966	-0.048	-0.048	0.000	0.000	0.000	0.000
308	A	409	THR	0	0.050	0.028	49.357	0.029	0.029	0.000	0.000	0.000	0.000
309	A	410	LEU	0	-0.002	0.004	52.685	-0.014	-0.014	0.000	0.000	0.000	0.000
310	A	411	PRO	0	0.029	0.015	55.499	-0.036	-0.036	0.000	0.000	0.000	0.000
311	A	412	GLU	-1	-0.712	-0.830	58.879	5.493	5.493	0.000	0.000	0.000	0.000
312	A	413	ASP	-1	-0.843	-0.913	55.592	5.728	5.728	0.000	0.000	0.000	0.000
313	A	414	ARG	1	0.803	0.874	57.547	-5.420	-5.420	0.000	0.000	0.000	0.000
314	A	415	ASP	-1	-0.830	-0.902	59.018	5.174	5.174	0.000	0.000	0.000	0.000
315	A	416	ASN	0	-0.042	-0.039	59.783	-0.066	-0.066	0.000	0.000	0.000	0.000
316	A	417	ALA	0	-0.015	-0.011	58.932	-0.030	-0.030	0.000	0.000	0.000	0.000
317	A	418	LEU	0	0.003	-0.004	61.055	-0.041	-0.041	0.000	0.000	0.000	0.000
318	A	419	ALA	0	-0.016	0.002	63.906	-0.080	-0.080	0.000	0.000	0.000	0.000
319	A	420	ARG	1	0.818	0.933	58.921	-5.444	-5.444	0.000	0.000	0.000	0.000
320	A	421	LEU	0	0.006	0.013	65.995	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:102:ASP)