FMO DATABASE

FMODB ID: 437JN

Calculation Name: 3NFH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NFH

Chain ID: A

ChEMBL ID:

UniProt ID: Q01080

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	OptH
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	207
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2450940.661958
FMO2-HF: Nuclear repulsion	2370034.055469
FMO2-HF: Total energy	-80906.606489
FMO2-MP2: Total energy	-81146.671352

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:185:ASP)

Summations of interaction energy for fragment #1(A:185: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.
-73.605	-71.327	-0.019	-1.179	-1.078	0.006

Interaction energy analysis for fragmet #1(A:185:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.931 / q_NPA : -0.965

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	187	PRO	0	-0.020	-0.011	3.869	-4.300	-2.390	-0.017	-1.073	-0.819	0.006
4	A	188	THR	0	0.030	0.000	6.825	-3.255	-3.255	0.000	0.000	0.000	0.000
5	A	189	PRO	0	-0.017	-0.005	6.368	3.447	3.447	0.000	0.000	0.000	0.000
6	A	190	LEU	0	0.002	-0.001	5.344	1.797	1.797	0.000	0.000	0.000	0.000
7	A	191	ALA	0	0.037	0.027	7.932	-3.187	-3.187	0.000	0.000	0.000	0.000
8	A	192	ASN	0	-0.025	-0.007	10.725	1.389	1.389	0.000	0.000	0.000	0.000
9	A	193	ILE	0	-0.029	-0.039	10.617	-0.455	-0.455	0.000	0.000	0.000	0.000
10	A	194	ASP	-1	-0.879	-0.920	13.476	17.508	17.508	0.000	0.000	0.000	0.000
11	A	195	ALA	0	-0.105	-0.040	16.428	-1.166	-1.166	0.000	0.000	0.000	0.000
12	A	196	THR	0	0.002	-0.010	18.310	-0.042	-0.042	0.000	0.000	0.000	0.000
13	A	197	ASP	-1	-0.856	-0.926	21.275	12.312	12.312	0.000	0.000	0.000	0.000
14	A	198	VAL	0	-0.021	-0.028	20.194	0.790	0.790	0.000	0.000	0.000	0.000
15	A	199	GLU	-1	-0.975	-0.976	19.465	13.715	13.715	0.000	0.000	0.000	0.000
16	A	200	GLN	0	-0.041	-0.039	18.612	1.042	1.042	0.000	0.000	0.000	0.000
17	A	201	ILE	0	0.014	0.024	14.272	0.937	0.937	0.000	0.000	0.000	0.000
18	A	202	TYR	0	-0.022	-0.040	10.533	2.227	2.227	0.000	0.000	0.000	0.000
19	A	203	PRO	0	0.086	0.059	13.284	-1.283	-1.283	0.000	0.000	0.000	0.000
20	A	204	ILE	0	0.041	0.001	14.490	0.798	0.798	0.000	0.000	0.000	0.000
21	A	205	GLU	-1	-0.880	-0.947	13.733	17.916	17.916	0.000	0.000	0.000	0.000
22	A	206	SER	0	-0.035	-0.031	10.624	0.532	0.532	0.000	0.000	0.000	0.000
23	A	207	ILE	0	-0.081	-0.037	10.255	1.662	1.662	0.000	0.000	0.000	0.000
24	A	208	ILE	0	-0.032	-0.018	12.624	0.053	0.053	0.000	0.000	0.000	0.000
25	A	209	PRO	0	0.035	0.028	12.169	-0.449	-0.449	0.000	0.000	0.000	0.000
26	A	210	LYS	1	1.016	1.000	14.637	-14.364	-14.364	0.000	0.000	0.000	0.000
27	A	211	LYS	1	0.903	0.938	17.543	-14.593	-14.593	0.000	0.000	0.000	0.000
28	A	212	GLU	-1	-0.759	-0.859	15.040	17.014	17.014	0.000	0.000	0.000	0.000
29	A	213	LEU	0	0.051	0.027	18.628	-0.593	-0.593	0.000	0.000	0.000	0.000
30	A	214	GLN	0	-0.032	0.005	20.866	-0.703	-0.703	0.000	0.000	0.000	0.000
31	A	215	PHE	0	-0.055	-0.037	21.401	-0.567	-0.567	0.000	0.000	0.000	0.000
32	A	216	ILE	0	-0.029	0.010	19.239	-0.181	-0.181	0.000	0.000	0.000	0.000
33	A	217	ARG	1	0.956	0.970	23.800	-10.557	-10.557	0.000	0.000	0.000	0.000
34	A	218	VAL	0	0.068	0.025	26.109	-0.080	-0.080	0.000	0.000	0.000	0.000
35	A	219	SER	0	-0.001	-0.004	28.955	-0.119	-0.119	0.000	0.000	0.000	0.000
36	A	220	SER	0	0.018	0.006	32.423	-0.192	-0.192	0.000	0.000	0.000	0.000
37	A	221	ILE	0	0.040	0.042	28.650	-0.176	-0.176	0.000	0.000	0.000	0.000
38	A	222	LEU	0	-0.049	-0.035	31.676	-0.158	-0.158	0.000	0.000	0.000	0.000
39	A	223	LYS	1	0.903	0.938	33.839	-8.108	-8.108	0.000	0.000	0.000	0.000
40	A	224	GLU	-1	-0.873	-0.913	36.056	7.468	7.468	0.000	0.000	0.000	0.000
41	A	225	ALA	0	-0.001	-0.012	37.714	0.136	0.136	0.000	0.000	0.000	0.000
42	A	226	ASP	-1	-0.879	-0.933	40.272	7.454	7.454	0.000	0.000	0.000	0.000
43	A	227	LYS	1	0.830	0.886	34.325	-8.581	-8.581	0.000	0.000	0.000	0.000
44	A	228	GLU	-1	-0.912	-0.948	35.863	7.932	7.932	0.000	0.000	0.000	0.000
45	A	229	LYS	1	1.019	1.002	36.136	-7.027	-7.027	0.000	0.000	0.000	0.000
46	A	230	LYS	1	0.826	0.925	33.329	-8.290	-8.290	0.000	0.000	0.000	0.000
47	A	231	LEU	0	-0.033	-0.025	31.182	0.366	0.366	0.000	0.000	0.000	0.000
48	A	232	GLU	-1	-0.877	-0.916	31.153	8.453	8.453	0.000	0.000	0.000	0.000
49	A	233	LEU	0	-0.058	-0.028	31.169	0.125	0.125	0.000	0.000	0.000	0.000
50	A	234	PHE	0	-0.061	-0.028	25.772	0.443	0.443	0.000	0.000	0.000	0.000
51	A	235	PRO	0	0.009	0.004	23.162	-0.175	-0.175	0.000	0.000	0.000	0.000
52	A	236	TYR	0	-0.058	-0.035	23.734	0.016	0.016	0.000	0.000	0.000	0.000
53	A	237	GLN	0	0.020	-0.007	25.842	-0.231	-0.231	0.000	0.000	0.000	0.000
54	A	238	ASN	0	-0.041	-0.003	27.512	-0.493	-0.493	0.000	0.000	0.000	0.000
55	A	239	ASN	0	-0.015	-0.013	28.918	0.095	0.095	0.000	0.000	0.000	0.000
56	A	240	SER	0	-0.002	0.007	25.303	-0.055	-0.055	0.000	0.000	0.000	0.000
57	A	241	LYS	1	0.892	0.927	28.061	-10.665	-10.665	0.000	0.000	0.000	0.000
58	A	242	TYR	0	-0.004	0.000	23.831	-0.062	-0.062	0.000	0.000	0.000	0.000
59	A	243	VAL	0	0.027	0.009	25.270	-0.105	-0.105	0.000	0.000	0.000	0.000
60	A	244	ALA	0	0.065	0.033	27.557	-0.198	-0.198	0.000	0.000	0.000	0.000
61	A	245	LYS	1	0.844	0.928	29.553	-10.699	-10.699	0.000	0.000	0.000	0.000
62	A	246	LYS	1	0.851	0.905	26.042	-11.437	-11.437	0.000	0.000	0.000	0.000
63	A	247	LEU	0	0.024	-0.006	29.237	-0.052	-0.052	0.000	0.000	0.000	0.000
64	A	248	ASP	-1	-0.854	-0.913	31.081	8.557	8.557	0.000	0.000	0.000	0.000
65	A	249	SER	0	-0.066	-0.024	30.814	-0.123	-0.123	0.000	0.000	0.000	0.000
66	A	250	LEU	0	-0.095	-0.041	26.892	0.089	0.089	0.000	0.000	0.000	0.000
67	A	251	THR	0	0.048	0.020	31.288	-0.138	-0.138	0.000	0.000	0.000	0.000
68	A	252	GLN	0	0.004	0.011	33.611	-0.329	-0.329	0.000	0.000	0.000	0.000
69	A	253	PRO	0	0.039	0.003	32.514	0.320	0.320	0.000	0.000	0.000	0.000
70	A	254	SER	0	0.006	0.008	31.402	0.260	0.260	0.000	0.000	0.000	0.000
71	A	255	GLN	0	0.005	-0.005	28.830	0.162	0.162	0.000	0.000	0.000	0.000
72	A	256	MET	0	0.039	0.029	27.970	0.237	0.237	0.000	0.000	0.000	0.000
73	A	257	THR	0	0.055	0.024	22.318	0.111	0.111	0.000	0.000	0.000	0.000
74	A	258	LYS	1	0.973	0.988	23.241	-11.449	-11.449	0.000	0.000	0.000	0.000
75	A	259	LEU	0	0.049	0.024	24.088	0.312	0.312	0.000	0.000	0.000	0.000
76	A	260	GLN	0	-0.034	-0.025	22.347	0.234	0.234	0.000	0.000	0.000	0.000
77	A	261	LEU	0	0.014	0.011	18.225	0.380	0.380	0.000	0.000	0.000	0.000
78	A	262	LEU	0	0.010	0.015	20.454	0.456	0.456	0.000	0.000	0.000	0.000
79	A	263	TYR	0	0.034	0.010	22.161	0.249	0.249	0.000	0.000	0.000	0.000
80	A	264	TYR	0	0.023	-0.009	14.143	0.367	0.367	0.000	0.000	0.000	0.000
81	A	265	LEU	0	-0.007	0.007	18.552	0.425	0.425	0.000	0.000	0.000	0.000
82	A	266	SER	0	-0.004	-0.003	19.591	0.112	0.112	0.000	0.000	0.000	0.000
83	A	267	LEU	0	0.021	0.012	18.740	-0.063	-0.063	0.000	0.000	0.000	0.000
84	A	268	LEU	0	0.006	0.002	13.875	0.149	0.149	0.000	0.000	0.000	0.000
85	A	269	LEU	0	0.000	0.001	17.366	0.341	0.341	0.000	0.000	0.000	0.000
86	A	270	GLY	0	0.059	0.025	20.022	-0.188	-0.188	0.000	0.000	0.000	0.000
87	A	271	VAL	0	-0.016	-0.011	15.527	-0.219	-0.219	0.000	0.000	0.000	0.000
88	A	272	TYR	0	0.020	-0.001	15.913	0.094	0.094	0.000	0.000	0.000	0.000
89	A	273	GLU	-1	-0.890	-0.937	17.998	12.035	12.035	0.000	0.000	0.000	0.000
90	A	274	ASN	0	-0.075	-0.028	20.865	-0.969	-0.969	0.000	0.000	0.000	0.000
91	A	275	ARG	1	0.944	0.978	17.030	-15.145	-15.145	0.000	0.000	0.000	0.000
92	A	276	ARG	1	0.937	0.962	18.493	-12.005	-12.005	0.000	0.000	0.000	0.000
93	A	277	VAL	0	-0.073	-0.015	21.185	-0.456	-0.456	0.000	0.000	0.000	0.000
94	A	278	ASN	0	0.029	0.019	19.531	0.326	0.326	0.000	0.000	0.000	0.000
95	A	279	ASN	0	0.021	0.008	20.276	0.014	0.014	0.000	0.000	0.000	0.000
96	A	280	LYS	1	0.860	0.902	20.225	-12.618	-12.618	0.000	0.000	0.000	0.000
97	A	281	THR	0	0.039	0.024	21.795	0.046	0.046	0.000	0.000	0.000	0.000
98	A	282	LYS	1	0.986	0.991	25.015	-10.381	-10.381	0.000	0.000	0.000	0.000
99	A	283	LEU	0	-0.039	-0.019	18.983	-0.130	-0.130	0.000	0.000	0.000	0.000
100	A	284	LEU	0	0.019	-0.010	23.294	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	285	GLU	-1	-0.927	-0.948	25.300	9.511	9.511	0.000	0.000	0.000	0.000
102	A	286	ARG	1	0.822	0.912	24.899	-11.181	-11.181	0.000	0.000	0.000	0.000
103	A	287	LEU	0	-0.065	-0.026	21.370	0.154	0.154	0.000	0.000	0.000	0.000
104	A	288	ASN	0	-0.027	-0.016	26.007	-0.452	-0.452	0.000	0.000	0.000	0.000
105	A	289	SER	0	-0.008	0.003	27.858	-0.044	-0.044	0.000	0.000	0.000	0.000
106	A	290	PRO	0	0.007	0.017	22.879	-0.051	-0.051	0.000	0.000	0.000	0.000
107	A	291	PRO	0	-0.044	-0.037	23.366	-0.137	-0.137	0.000	0.000	0.000	0.000
108	A	292	GLU	-1	-0.812	-0.904	22.427	11.798	11.798	0.000	0.000	0.000	0.000
109	A	293	ILE	0	0.017	0.010	19.323	0.473	0.473	0.000	0.000	0.000	0.000
110	A	294	LEU	0	-0.003	0.001	18.055	0.756	0.756	0.000	0.000	0.000	0.000
111	A	295	VAL	0	0.006	0.011	17.025	0.869	0.869	0.000	0.000	0.000	0.000
112	A	296	ASP	-1	-0.815	-0.894	16.775	14.281	14.281	0.000	0.000	0.000	0.000
113	A	297	GLY	0	0.012	0.007	14.278	0.877	0.877	0.000	0.000	0.000	0.000
114	A	298	ILE	0	-0.046	-0.027	12.541	1.501	1.501	0.000	0.000	0.000	0.000
115	A	299	LEU	0	-0.007	-0.017	12.212	1.285	1.285	0.000	0.000	0.000	0.000
116	A	300	SER	0	-0.039	0.004	11.712	1.107	1.107	0.000	0.000	0.000	0.000
117	A	301	ARG	1	0.812	0.883	7.999	-19.551	-19.551	0.000	0.000	0.000	0.000
118	A	302	PHE	0	-0.029	-0.003	7.413	3.672	3.672	0.000	0.000	0.000	0.000
119	A	303	THR	0	-0.086	-0.052	9.644	-1.125	-1.125	0.000	0.000	0.000	0.000
120	A	304	VAL	0	0.060	0.037	9.097	0.715	0.715	0.000	0.000	0.000	0.000
121	A	305	ILE	0	0.021	-0.008	11.477	-1.459	-1.459	0.000	0.000	0.000	0.000
122	A	306	LYS	1	0.915	0.961	14.727	-14.332	-14.332	0.000	0.000	0.000	0.000
123	A	307	PRO	0	0.005	0.008	16.159	-0.898	-0.898	0.000	0.000	0.000	0.000
124	A	316	ARG	1	0.952	0.969	18.589	-14.062	-14.062	0.000	0.000	0.000	0.000
125	A	317	SER	0	-0.015	-0.004	19.502	0.398	0.398	0.000	0.000	0.000	0.000
126	A	318	TYR	0	0.035	0.003	15.023	0.381	0.381	0.000	0.000	0.000	0.000
127	A	319	PHE	0	-0.033	-0.034	13.965	-0.965	-0.965	0.000	0.000	0.000	0.000
128	A	320	ILE	0	0.024	0.027	12.458	1.095	1.095	0.000	0.000	0.000	0.000
129	A	321	ASP	-1	-0.869	-0.916	9.421	26.730	26.730	0.000	0.000	0.000	0.000
130	A	322	PRO	0	0.040	-0.014	12.156	0.335	0.335	0.000	0.000	0.000	0.000
131	A	323	GLN	0	0.026	0.030	4.048	-3.104	-2.824	-0.001	-0.088	-0.191	0.000
132	A	324	ASN	0	0.013	-0.016	7.228	2.810	2.810	0.000	0.000	0.000	0.000
133	A	325	GLU	-1	-0.960	-0.978	9.281	16.724	16.724	0.000	0.000	0.000	0.000
134	A	326	ASP	-1	-0.876	-0.949	10.839	21.540	21.540	0.000	0.000	0.000	0.000
135	A	327	LYS	1	0.868	0.954	4.531	-38.050	-37.962	-0.001	-0.018	-0.068	0.000
136	A	328	ILE	0	-0.042	-0.012	9.285	-0.958	-0.958	0.000	0.000	0.000	0.000
137	A	329	LEU	0	-0.015	-0.011	12.368	-1.042	-1.042	0.000	0.000	0.000	0.000
138	A	330	CYS	0	-0.024	-0.012	10.463	-0.769	-0.769	0.000	0.000	0.000	0.000
139	A	331	TYR	0	0.023	0.017	7.252	0.444	0.444	0.000	0.000	0.000	0.000
140	A	332	ILE	0	-0.006	0.004	12.562	-1.179	-1.179	0.000	0.000	0.000	0.000
141	A	333	LEU	0	-0.013	-0.021	15.665	-0.932	-0.932	0.000	0.000	0.000	0.000
142	A	334	ALA	0	0.015	0.016	13.424	-0.701	-0.701	0.000	0.000	0.000	0.000
143	A	335	ILE	0	-0.030	-0.012	15.527	-0.866	-0.866	0.000	0.000	0.000	0.000
144	A	336	ILE	0	0.008	-0.002	17.952	-0.736	-0.736	0.000	0.000	0.000	0.000
145	A	337	MET	0	-0.058	0.004	18.325	-0.919	-0.919	0.000	0.000	0.000	0.000
146	A	338	HIS	0	-0.018	-0.003	16.906	-1.460	-1.460	0.000	0.000	0.000	0.000
147	A	339	LEU	0	-0.093	-0.052	21.177	-0.812	-0.812	0.000	0.000	0.000	0.000
148	A	340	ASP	-1	-0.866	-0.928	23.595	11.441	11.441	0.000	0.000	0.000	0.000
149	A	341	ASN	0	-0.058	-0.028	24.867	-0.051	-0.051	0.000	0.000	0.000	0.000
150	A	342	PHE	0	0.053	0.008	19.109	-0.164	-0.164	0.000	0.000	0.000	0.000
151	A	343	ILE	0	-0.037	-0.020	23.485	0.142	0.142	0.000	0.000	0.000	0.000
152	A	344	VAL	0	0.035	0.025	22.166	-0.207	-0.207	0.000	0.000	0.000	0.000
153	A	345	GLU	-1	-0.831	-0.855	25.447	10.267	10.267	0.000	0.000	0.000	0.000
154	A	346	ILE	0	-0.025	-0.026	23.235	0.169	0.169	0.000	0.000	0.000	0.000
155	A	347	THR	0	-0.016	-0.012	26.280	0.252	0.252	0.000	0.000	0.000	0.000
156	A	348	PRO	0	0.046	0.027	29.110	0.026	0.026	0.000	0.000	0.000	0.000
157	A	349	LEU	0	0.062	0.048	21.633	0.032	0.032	0.000	0.000	0.000	0.000
158	A	350	ALA	0	-0.022	-0.018	24.693	0.210	0.210	0.000	0.000	0.000	0.000
159	A	351	HIS	0	0.019	0.014	25.733	0.127	0.127	0.000	0.000	0.000	0.000
160	A	352	GLU	-1	-0.837	-0.929	26.867	10.828	10.828	0.000	0.000	0.000	0.000
161	A	353	LEU	0	-0.014	-0.007	20.613	0.045	0.045	0.000	0.000	0.000	0.000
162	A	354	ASN	0	0.001	0.037	23.714	-0.123	-0.123	0.000	0.000	0.000	0.000
163	A	355	LEU	0	-0.013	-0.005	19.733	0.454	0.454	0.000	0.000	0.000	0.000
164	A	356	LYS	1	0.986	0.983	23.625	-13.109	-13.109	0.000	0.000	0.000	0.000
165	A	357	PRO	0	0.108	0.039	23.443	0.608	0.608	0.000	0.000	0.000	0.000
166	A	358	SER	0	-0.036	-0.021	23.689	0.412	0.412	0.000	0.000	0.000	0.000
167	A	359	LYS	1	0.973	0.996	17.519	-16.398	-16.398	0.000	0.000	0.000	0.000
168	A	360	VAL	0	0.060	0.035	18.823	0.948	0.948	0.000	0.000	0.000	0.000
169	A	361	VAL	0	-0.023	-0.014	19.673	0.508	0.508	0.000	0.000	0.000	0.000
170	A	362	SER	0	-0.050	-0.027	17.510	0.776	0.776	0.000	0.000	0.000	0.000
171	A	363	LEU	0	0.051	0.018	13.497	0.910	0.910	0.000	0.000	0.000	0.000
172	A	364	PHE	0	0.065	0.021	15.067	0.971	0.971	0.000	0.000	0.000	0.000
173	A	365	ARG	1	0.868	0.934	16.507	-14.989	-14.989	0.000	0.000	0.000	0.000
174	A	366	VAL	0	-0.017	0.002	10.686	0.635	0.635	0.000	0.000	0.000	0.000
175	A	367	LEU	0	-0.022	-0.006	11.546	1.936	1.936	0.000	0.000	0.000	0.000
176	A	368	GLY	0	0.030	0.048	13.368	0.270	0.270	0.000	0.000	0.000	0.000
177	A	369	ALA	0	0.001	0.003	14.855	-1.173	-1.173	0.000	0.000	0.000	0.000
178	A	370	ILE	0	-0.039	-0.022	18.407	-0.076	-0.076	0.000	0.000	0.000	0.000
179	A	371	VAL	0	-0.029	-0.020	20.790	-0.452	-0.452	0.000	0.000	0.000	0.000
180	A	372	LYS	1	0.910	0.949	23.391	-11.492	-11.492	0.000	0.000	0.000	0.000
181	A	373	GLY	0	0.023	0.025	27.034	0.029	0.029	0.000	0.000	0.000	0.000
182	A	374	ALA	0	0.014	0.013	30.640	0.130	0.130	0.000	0.000	0.000	0.000
183	A	375	THR	0	-0.045	-0.030	32.153	-0.265	-0.265	0.000	0.000	0.000	0.000
184	A	376	VAL	0	0.055	0.003	34.428	-0.012	-0.012	0.000	0.000	0.000	0.000
185	A	377	ALA	0	0.047	0.032	35.644	-0.120	-0.120	0.000	0.000	0.000	0.000
186	A	378	GLN	0	0.042	0.015	29.107	-0.130	-0.130	0.000	0.000	0.000	0.000
187	A	379	ALA	0	-0.023	-0.006	34.703	0.005	0.005	0.000	0.000	0.000	0.000
188	A	380	GLU	-1	-0.938	-0.963	37.271	7.641	7.641	0.000	0.000	0.000	0.000
189	A	381	ALA	0	-0.030	-0.009	35.531	-0.101	-0.101	0.000	0.000	0.000	0.000
190	A	382	PHE	0	-0.023	-0.034	30.362	0.109	0.109	0.000	0.000	0.000	0.000
191	A	383	GLY	0	0.025	0.042	35.871	-0.034	-0.034	0.000	0.000	0.000	0.000
192	A	384	ILE	0	-0.050	-0.018	35.290	-0.035	-0.035	0.000	0.000	0.000	0.000
193	A	385	PRO	0	0.031	-0.003	38.710	-0.106	-0.106	0.000	0.000	0.000	0.000
194	A	386	LYS	1	0.981	0.979	39.662	-7.245	-7.245	0.000	0.000	0.000	0.000
195	A	387	SER	0	-0.036	-0.016	40.083	0.207	0.207	0.000	0.000	0.000	0.000
196	A	388	THR	0	0.058	0.036	38.690	0.032	0.032	0.000	0.000	0.000	0.000
197	A	389	ALA	0	0.058	0.041	35.857	0.269	0.269	0.000	0.000	0.000	0.000
198	A	390	ALA	0	0.009	0.005	33.696	0.316	0.316	0.000	0.000	0.000	0.000
199	A	391	SER	0	-0.082	-0.054	32.526	0.348	0.348	0.000	0.000	0.000	0.000
200	A	392	TYR	0	-0.065	-0.083	32.158	0.286	0.286	0.000	0.000	0.000	0.000
201	A	393	LYS	1	0.908	0.943	26.616	-11.659	-11.659	0.000	0.000	0.000	0.000
202	A	394	ILE	0	0.038	0.024	26.791	-0.016	-0.016	0.000	0.000	0.000	0.000
203	A	395	ALA	0	-0.007	-0.003	21.561	0.281	0.281	0.000	0.000	0.000	0.000
204	A	396	THR	0	-0.050	-0.023	22.683	-0.507	-0.507	0.000	0.000	0.000	0.000
205	A	397	MET	0	0.047	0.041	15.673	0.507	0.507	0.000	0.000	0.000	0.000
206	A	398	LYS	1	0.928	0.945	19.847	-13.578	-13.578	0.000	0.000	0.000	0.000
207	A	399	VAL	0	0.045	0.045	19.432	0.552	0.552	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:185:ASP)