FMO DATABASE

FMODB ID: 6Y9RZ

Calculation Name: 4FHR-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FHR

Chain ID: B

ChEMBL ID:

UniProt ID: Q9WY63

Base Structure: X-ray

Registration Date: 2023-09-24

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	208
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2301373.913849
FMO2-HF: Nuclear repulsion	2218555.70906
FMO2-HF: Total energy	-82818.204789
FMO2-MP2: Total energy	-83060.796461

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(B:113:HIS)

Summations of interaction energy for fragment #1(B:113:HIS)

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.
-0.32	1.964	0.033	-0.898	-1.417	0.006

Interaction energy analysis for fragmet #1(B:113:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.032 / q_NPA : -0.031

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	B	115	ASP	-1	-0.863	-0.927	3.742	-3.298	-1.881	-0.007	-0.509	-0.901	0.003
4	B	116	PRO	0	0.027	0.003	5.018	0.628	0.628	0.000	0.000	0.000	0.000
5	B	117	VAL	0	0.040	0.025	8.009	0.186	0.186	0.000	0.000	0.000	0.000
6	B	118	GLN	0	-0.003	-0.012	8.792	0.214	0.214	0.000	0.000	0.000	0.000
7	B	119	LEU	0	0.010	0.002	8.770	0.112	0.112	0.000	0.000	0.000	0.000
8	B	120	VAL	0	0.015	0.019	11.133	0.040	0.040	0.000	0.000	0.000	0.000
9	B	121	ASN	0	-0.031	-0.016	13.683	0.003	0.003	0.000	0.000	0.000	0.000
10	B	122	PHE	0	-0.068	-0.031	13.665	0.028	0.028	0.000	0.000	0.000	0.000
11	B	123	LEU	0	0.011	-0.020	13.167	-0.010	-0.010	0.000	0.000	0.000	0.000
12	B	124	GLN	0	-0.019	0.006	16.627	-0.036	-0.036	0.000	0.000	0.000	0.000
13	B	125	SER	0	-0.036	-0.017	19.313	-0.036	-0.036	0.000	0.000	0.000	0.000
14	B	126	GLU	-1	-0.985	-0.977	18.319	0.411	0.411	0.000	0.000	0.000	0.000
15	B	127	HIS	0	0.009	0.011	21.354	-0.020	-0.020	0.000	0.000	0.000	0.000
16	B	128	PRO	0	0.089	0.023	21.763	0.034	0.034	0.000	0.000	0.000	0.000
17	B	129	GLN	0	0.029	0.010	21.766	-0.009	-0.009	0.000	0.000	0.000	0.000
18	B	130	THR	0	-0.019	-0.011	18.303	0.023	0.023	0.000	0.000	0.000	0.000
19	B	131	ILE	0	0.031	0.022	16.910	0.068	0.068	0.000	0.000	0.000	0.000
20	B	132	ALA	0	0.023	0.014	16.952	0.044	0.044	0.000	0.000	0.000	0.000
21	B	133	VAL	0	-0.046	-0.009	17.356	0.022	0.022	0.000	0.000	0.000	0.000
22	B	134	VAL	0	-0.005	-0.006	12.350	0.066	0.066	0.000	0.000	0.000	0.000
23	B	135	LEU	0	0.005	-0.012	13.152	0.119	0.119	0.000	0.000	0.000	0.000
24	B	136	SER	0	-0.025	-0.026	14.014	-0.009	-0.009	0.000	0.000	0.000	0.000
25	B	137	TYR	0	-0.055	-0.023	12.365	-0.071	-0.071	0.000	0.000	0.000	0.000
26	B	138	LEU	0	-0.077	-0.026	8.011	0.218	0.218	0.000	0.000	0.000	0.000
27	B	139	ASP	-1	-0.856	-0.936	8.372	-0.158	-0.158	0.000	0.000	0.000	0.000
28	B	140	PRO	0	0.051	0.028	10.473	0.004	0.004	0.000	0.000	0.000	0.000
29	B	141	PRO	0	0.035	0.027	10.925	-0.012	-0.012	0.000	0.000	0.000	0.000
30	B	142	VAL	0	0.008	0.005	6.876	-0.063	-0.063	0.000	0.000	0.000	0.000
31	B	143	ALA	0	-0.010	-0.009	9.670	-0.051	-0.051	0.000	0.000	0.000	0.000
32	B	144	ALA	0	0.035	0.011	12.662	-0.036	-0.036	0.000	0.000	0.000	0.000
33	B	145	GLN	0	-0.023	0.002	8.780	-0.012	-0.012	0.000	0.000	0.000	0.000
34	B	146	ILE	0	-0.053	-0.028	9.239	-0.017	-0.017	0.000	0.000	0.000	0.000
35	B	147	LEU	0	-0.002	-0.003	12.868	-0.016	-0.016	0.000	0.000	0.000	0.000
36	B	148	GLY	0	0.011	-0.004	16.032	-0.007	-0.007	0.000	0.000	0.000	0.000
37	B	149	ALA	0	-0.059	-0.022	14.553	-0.024	-0.024	0.000	0.000	0.000	0.000
38	B	150	LEU	0	-0.047	-0.019	16.529	0.023	0.023	0.000	0.000	0.000	0.000
39	B	151	PRO	0	0.014	0.002	18.571	-0.026	-0.026	0.000	0.000	0.000	0.000
40	B	152	GLU	-1	-0.854	-0.911	22.211	0.027	0.027	0.000	0.000	0.000	0.000
41	B	153	GLU	-1	-0.919	-0.974	24.369	0.081	0.081	0.000	0.000	0.000	0.000
42	B	154	LEU	0	-0.022	-0.010	21.615	0.010	0.010	0.000	0.000	0.000	0.000
43	B	155	GLN	0	0.029	0.047	19.887	0.013	0.013	0.000	0.000	0.000	0.000
44	B	156	THR	0	0.069	0.012	22.783	0.008	0.008	0.000	0.000	0.000	0.000
45	B	157	GLU	-1	-0.856	-0.913	25.604	0.147	0.147	0.000	0.000	0.000	0.000
46	B	158	VAL	0	-0.005	-0.012	19.116	0.018	0.018	0.000	0.000	0.000	0.000
47	B	159	LEU	0	0.014	0.019	20.524	0.025	0.025	0.000	0.000	0.000	0.000
48	B	160	LYS	1	0.942	0.967	22.576	-0.106	-0.106	0.000	0.000	0.000	0.000
49	B	161	ARG	1	0.829	0.894	23.641	-0.196	-0.196	0.000	0.000	0.000	0.000
50	B	162	ILE	0	-0.001	0.011	18.138	0.020	0.020	0.000	0.000	0.000	0.000
51	B	163	ALA	0	-0.048	-0.020	21.862	0.008	0.008	0.000	0.000	0.000	0.000
52	B	164	LEU	0	-0.045	-0.030	24.653	-0.007	-0.007	0.000	0.000	0.000	0.000
53	B	165	LEU	0	-0.075	-0.003	20.201	0.006	0.006	0.000	0.000	0.000	0.000
54	B	166	GLU	-1	-0.917	-0.951	24.366	0.178	0.178	0.000	0.000	0.000	0.000
55	B	167	ARG	1	0.933	0.948	21.707	-0.389	-0.389	0.000	0.000	0.000	0.000
56	B	168	THR	0	0.011	0.012	20.643	-0.033	-0.033	0.000	0.000	0.000	0.000
57	B	169	SER	0	0.001	0.008	23.297	0.021	0.021	0.000	0.000	0.000	0.000
58	B	170	PRO	0	0.054	-0.002	22.052	0.032	0.032	0.000	0.000	0.000	0.000
59	B	171	GLU	-1	-0.919	-0.963	21.738	0.515	0.515	0.000	0.000	0.000	0.000
60	B	172	VAL	0	-0.018	0.001	21.477	0.017	0.017	0.000	0.000	0.000	0.000
61	B	173	VAL	0	0.009	0.002	16.923	0.014	0.014	0.000	0.000	0.000	0.000
62	B	174	LYS	1	0.987	0.989	17.693	-0.523	-0.523	0.000	0.000	0.000	0.000
63	B	175	GLU	-1	-0.897	-0.928	18.558	0.598	0.598	0.000	0.000	0.000	0.000
64	B	176	ILE	0	-0.003	-0.014	15.505	0.016	0.016	0.000	0.000	0.000	0.000
65	B	177	GLU	-1	-0.940	-0.979	13.661	1.255	1.255	0.000	0.000	0.000	0.000
66	B	178	ARG	1	0.925	0.964	14.321	-0.529	-0.529	0.000	0.000	0.000	0.000
67	B	179	ASN	0	-0.086	-0.055	16.169	0.002	0.002	0.000	0.000	0.000	0.000
68	B	180	LEU	0	-0.003	0.010	11.292	-0.032	-0.032	0.000	0.000	0.000	0.000
69	B	181	GLU	-1	-0.925	-0.951	11.295	1.483	1.483	0.000	0.000	0.000	0.000
70	B	182	LYS	1	0.849	0.927	12.228	-0.637	-0.637	0.000	0.000	0.000	0.000
71	B	183	LYS	1	0.877	0.929	13.526	-0.619	-0.619	0.000	0.000	0.000	0.000
72	B	184	ILE	0	0.010	0.025	7.586	-0.211	-0.211	0.000	0.000	0.000	0.000
73	B	185	SER	0	-0.018	-0.011	6.037	0.345	0.345	0.000	0.000	0.000	0.000
74	B	186	GLY	0	0.014	0.005	3.554	-0.940	-0.391	0.039	-0.332	-0.255	0.003
75	B	187	PHE	0	0.033	0.020	4.109	1.146	1.464	0.001	-0.057	-0.261	0.000
76	B	195	VAL	0	-0.034	-0.032	16.907	-0.003	-0.003	0.000	0.000	0.000	0.000
77	B	196	GLY	0	0.037	0.026	18.657	0.003	0.003	0.000	0.000	0.000	0.000
78	B	197	GLY	0	0.029	0.024	20.820	-0.014	-0.014	0.000	0.000	0.000	0.000
79	B	198	ILE	0	-0.005	-0.027	22.874	-0.002	-0.002	0.000	0.000	0.000	0.000
80	B	199	ASP	-1	-0.855	-0.918	21.213	0.052	0.052	0.000	0.000	0.000	0.000
81	B	200	THR	0	0.031	0.020	17.183	-0.036	-0.036	0.000	0.000	0.000	0.000
82	B	201	ALA	0	-0.005	-0.002	19.261	-0.014	-0.014	0.000	0.000	0.000	0.000
83	B	202	ALA	0	0.011	0.007	21.633	-0.023	-0.023	0.000	0.000	0.000	0.000
84	B	203	GLU	-1	-0.899	-0.955	15.482	-0.051	-0.051	0.000	0.000	0.000	0.000
85	B	204	ILE	0	-0.012	-0.011	16.096	-0.040	-0.040	0.000	0.000	0.000	0.000
86	B	205	MET	0	-0.037	-0.030	18.146	-0.035	-0.035	0.000	0.000	0.000	0.000
87	B	206	ASN	0	-0.052	-0.029	20.382	-0.023	-0.023	0.000	0.000	0.000	0.000
88	B	207	ASN	0	-0.090	-0.049	15.578	-0.104	-0.104	0.000	0.000	0.000	0.000
89	B	208	LEU	0	-0.054	0.001	17.239	-0.027	-0.027	0.000	0.000	0.000	0.000
90	B	209	ASP	-1	-0.824	-0.885	19.062	-0.163	-0.163	0.000	0.000	0.000	0.000
91	B	210	ARG	1	0.960	0.963	21.039	0.125	0.125	0.000	0.000	0.000	0.000
92	B	211	THR	0	-0.047	-0.021	24.568	0.019	0.019	0.000	0.000	0.000	0.000
93	B	212	THR	0	-0.030	-0.041	20.729	0.026	0.026	0.000	0.000	0.000	0.000
94	B	213	GLU	-1	-0.833	-0.908	23.001	-0.064	-0.064	0.000	0.000	0.000	0.000
95	B	214	LYS	1	0.931	0.961	24.277	0.074	0.074	0.000	0.000	0.000	0.000
96	B	215	LYS	1	0.773	0.873	24.432	0.010	0.010	0.000	0.000	0.000	0.000
97	B	216	ILE	0	0.009	-0.005	22.351	0.014	0.014	0.000	0.000	0.000	0.000
98	B	217	MET	0	0.009	0.006	26.827	0.016	0.016	0.000	0.000	0.000	0.000
99	B	218	ASP	-1	-0.872	-0.946	29.036	-0.025	-0.025	0.000	0.000	0.000	0.000
100	B	219	LYS	1	0.820	0.920	29.506	-0.029	-0.029	0.000	0.000	0.000	0.000
101	B	220	LEU	0	0.043	0.005	26.983	0.007	0.007	0.000	0.000	0.000	0.000
102	B	221	VAL	0	-0.009	0.005	31.326	0.003	0.003	0.000	0.000	0.000	0.000
103	B	222	GLN	0	-0.076	-0.035	34.400	0.005	0.005	0.000	0.000	0.000	0.000
104	B	223	GLU	-1	-0.951	-0.983	31.580	0.079	0.079	0.000	0.000	0.000	0.000
105	B	224	ASN	0	-0.071	-0.040	32.600	0.000	0.000	0.000	0.000	0.000	0.000
106	B	225	PRO	0	0.083	0.034	33.665	0.001	0.001	0.000	0.000	0.000	0.000
107	B	226	GLU	-1	-0.886	-0.931	35.233	0.036	0.036	0.000	0.000	0.000	0.000
108	B	227	LEU	0	-0.018	0.001	28.521	0.000	0.000	0.000	0.000	0.000	0.000
109	B	228	ALA	0	-0.015	-0.011	30.481	-0.002	-0.002	0.000	0.000	0.000	0.000
110	B	229	ASP	-1	-0.918	-0.958	31.119	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	230	GLU	-1	-0.783	-0.887	30.116	0.025	0.025	0.000	0.000	0.000	0.000
112	B	231	ILE	0	-0.020	-0.017	25.518	-0.003	-0.003	0.000	0.000	0.000	0.000
113	B	232	ARG	1	0.955	0.970	27.297	0.005	0.005	0.000	0.000	0.000	0.000
114	B	233	ARG	1	0.803	0.890	29.285	-0.029	-0.029	0.000	0.000	0.000	0.000
115	B	234	ARG	1	0.785	0.880	25.283	-0.059	-0.059	0.000	0.000	0.000	0.000
116	B	235	MET	0	-0.056	0.000	24.243	-0.002	-0.002	0.000	0.000	0.000	0.000
117	B	236	PHE	0	-0.002	0.006	25.371	-0.027	-0.027	0.000	0.000	0.000	0.000
118	B	237	VAL	0	0.046	0.024	26.766	0.014	0.014	0.000	0.000	0.000	0.000
119	B	238	PHE	0	0.039	0.003	29.390	-0.013	-0.013	0.000	0.000	0.000	0.000
120	B	239	GLU	-1	-0.754	-0.905	28.379	-0.132	-0.132	0.000	0.000	0.000	0.000
121	B	240	ASP	-1	-0.816	-0.891	25.479	-0.157	-0.157	0.000	0.000	0.000	0.000
122	B	241	ILE	0	-0.014	-0.006	27.963	-0.014	-0.014	0.000	0.000	0.000	0.000
123	B	242	LEU	0	-0.030	-0.014	27.924	-0.006	-0.006	0.000	0.000	0.000	0.000
124	B	243	LYS	1	0.874	0.944	23.689	0.155	0.155	0.000	0.000	0.000	0.000
125	B	244	LEU	0	-0.029	-0.004	27.029	-0.012	-0.012	0.000	0.000	0.000	0.000
126	B	245	ASP	-1	-0.900	-0.953	29.624	-0.218	-0.218	0.000	0.000	0.000	0.000
127	B	246	ASP	-1	-0.842	-0.942	31.629	-0.168	-0.168	0.000	0.000	0.000	0.000
128	B	247	ARG	1	0.933	0.957	34.807	0.170	0.170	0.000	0.000	0.000	0.000
129	B	248	SER	0	0.083	0.035	32.802	0.010	0.010	0.000	0.000	0.000	0.000
130	B	249	ILE	0	0.040	0.030	33.110	0.010	0.010	0.000	0.000	0.000	0.000
131	B	250	GLN	0	-0.081	-0.051	36.687	0.013	0.013	0.000	0.000	0.000	0.000
132	B	251	LEU	0	-0.027	-0.020	37.973	0.007	0.007	0.000	0.000	0.000	0.000
133	B	252	VAL	0	0.029	0.026	36.611	0.007	0.007	0.000	0.000	0.000	0.000
134	B	253	LEU	0	-0.036	-0.027	39.953	0.007	0.007	0.000	0.000	0.000	0.000
135	B	254	ARG	1	0.851	0.938	41.948	0.099	0.099	0.000	0.000	0.000	0.000
136	B	255	GLU	-1	-0.870	-0.918	42.715	-0.059	-0.059	0.000	0.000	0.000	0.000
137	B	256	VAL	0	-0.037	-0.005	41.403	0.004	0.004	0.000	0.000	0.000	0.000
138	B	257	ASP	-1	-0.874	-0.925	44.836	-0.050	-0.050	0.000	0.000	0.000	0.000
139	B	258	THR	0	-0.003	-0.029	46.405	-0.002	-0.002	0.000	0.000	0.000	0.000
140	B	259	ARG	1	0.978	0.993	46.926	0.035	0.035	0.000	0.000	0.000	0.000
141	B	260	ASP	-1	-0.879	-0.942	44.384	-0.042	-0.042	0.000	0.000	0.000	0.000
142	B	261	LEU	0	-0.011	-0.004	40.515	-0.002	-0.002	0.000	0.000	0.000	0.000
143	B	262	ALA	0	0.003	-0.008	42.168	-0.004	-0.004	0.000	0.000	0.000	0.000
144	B	263	LEU	0	0.000	-0.015	43.357	-0.001	-0.001	0.000	0.000	0.000	0.000
145	B	264	ALA	0	0.019	0.023	38.883	0.001	0.001	0.000	0.000	0.000	0.000
146	B	265	LEU	0	0.012	0.000	37.888	-0.003	-0.003	0.000	0.000	0.000	0.000
147	B	266	LYS	1	0.840	0.921	39.521	0.056	0.056	0.000	0.000	0.000	0.000
148	B	267	GLY	0	-0.054	-0.013	37.759	0.002	0.002	0.000	0.000	0.000	0.000
149	B	268	ALA	0	-0.005	0.010	34.676	-0.001	-0.001	0.000	0.000	0.000	0.000
150	B	269	SER	0	-0.034	-0.023	31.485	0.000	0.000	0.000	0.000	0.000	0.000
151	B	270	ASP	-1	-0.886	-0.962	33.716	-0.113	-0.113	0.000	0.000	0.000	0.000
152	B	271	GLU	-1	-0.964	-0.978	28.236	-0.221	-0.221	0.000	0.000	0.000	0.000
153	B	272	LEU	0	-0.001	0.002	32.306	-0.003	-0.003	0.000	0.000	0.000	0.000
154	B	273	LYS	1	0.949	0.967	33.656	0.091	0.091	0.000	0.000	0.000	0.000
155	B	274	GLU	-1	-0.905	-0.955	35.333	-0.124	-0.124	0.000	0.000	0.000	0.000
156	B	275	LYS	1	0.803	0.938	30.600	0.189	0.189	0.000	0.000	0.000	0.000
157	B	276	ILE	0	0.021	0.007	35.075	0.001	0.001	0.000	0.000	0.000	0.000
158	B	277	PHE	0	0.015	-0.012	38.036	0.005	0.005	0.000	0.000	0.000	0.000
159	B	278	LYS	1	0.883	0.959	32.658	0.185	0.185	0.000	0.000	0.000	0.000
160	B	279	ASN	0	-0.078	-0.037	35.617	-0.002	-0.002	0.000	0.000	0.000	0.000
161	B	280	MET	0	0.017	0.024	39.873	0.006	0.006	0.000	0.000	0.000	0.000
162	B	281	SER	0	0.006	0.004	43.478	-0.002	-0.002	0.000	0.000	0.000	0.000
163	B	282	LYS	1	1.036	0.998	46.631	0.085	0.085	0.000	0.000	0.000	0.000
164	B	283	ARG	1	0.933	0.959	48.133	0.064	0.064	0.000	0.000	0.000	0.000
165	B	284	ALA	0	0.024	0.011	47.194	0.003	0.003	0.000	0.000	0.000	0.000
166	B	285	ALA	0	0.064	0.034	44.758	0.002	0.002	0.000	0.000	0.000	0.000
167	B	286	ALA	0	-0.060	-0.026	46.244	0.001	0.001	0.000	0.000	0.000	0.000
168	B	287	LEU	0	0.034	0.013	49.184	0.002	0.002	0.000	0.000	0.000	0.000
169	B	288	LEU	0	0.011	0.023	42.681	0.003	0.003	0.000	0.000	0.000	0.000
170	B	289	LYS	1	0.929	0.955	43.818	0.098	0.098	0.000	0.000	0.000	0.000
171	B	290	ASP	-1	-0.864	-0.928	47.076	-0.063	-0.063	0.000	0.000	0.000	0.000
172	B	291	GLU	-1	-0.959	-0.981	48.411	-0.047	-0.047	0.000	0.000	0.000	0.000
173	B	292	LEU	0	-0.058	-0.051	42.923	0.002	0.002	0.000	0.000	0.000	0.000
174	B	293	GLU	-1	-1.000	-0.994	46.952	-0.064	-0.064	0.000	0.000	0.000	0.000
175	B	294	TYR	0	-0.030	-0.012	49.166	0.004	0.004	0.000	0.000	0.000	0.000
176	B	295	MET	0	-0.066	0.006	46.449	0.002	0.002	0.000	0.000	0.000	0.000
177	B	296	GLY	0	0.000	-0.006	50.337	0.000	0.000	0.000	0.000	0.000	0.000
178	B	297	PRO	0	-0.020	-0.015	48.121	-0.002	-0.002	0.000	0.000	0.000	0.000
179	B	298	VAL	0	0.021	0.014	44.482	0.002	0.002	0.000	0.000	0.000	0.000
180	B	299	ARG	1	0.914	0.949	45.116	0.012	0.012	0.000	0.000	0.000	0.000
181	B	300	LEU	0	0.088	0.044	37.326	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	301	LYS	1	0.982	0.984	40.623	0.004	0.004	0.000	0.000	0.000	0.000
183	B	302	ASP	-1	-0.876	-0.940	42.218	-0.020	-0.020	0.000	0.000	0.000	0.000
184	B	303	VAL	0	-0.050	-0.016	38.940	-0.002	-0.002	0.000	0.000	0.000	0.000
185	B	304	GLU	-1	-0.904	-0.968	36.171	-0.026	-0.026	0.000	0.000	0.000	0.000
186	B	305	GLU	-1	-0.975	-0.974	38.720	-0.022	-0.022	0.000	0.000	0.000	0.000
187	B	306	ALA	0	-0.010	-0.010	41.309	-0.001	-0.001	0.000	0.000	0.000	0.000
188	B	307	GLN	0	-0.050	-0.036	35.528	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	308	GLN	0	-0.011	0.006	35.144	-0.004	-0.004	0.000	0.000	0.000	0.000
190	B	309	LYS	1	0.922	0.961	37.983	0.031	0.031	0.000	0.000	0.000	0.000
191	B	310	ILE	0	0.016	0.011	37.029	-0.002	-0.002	0.000	0.000	0.000	0.000
192	B	311	ILE	0	0.019	0.010	32.671	-0.005	-0.005	0.000	0.000	0.000	0.000
193	B	312	ASN	0	-0.015	-0.015	35.710	-0.001	-0.001	0.000	0.000	0.000	0.000
194	B	313	ILE	0	-0.016	0.006	38.086	0.000	0.000	0.000	0.000	0.000	0.000
195	B	314	ILE	0	0.003	0.004	32.837	-0.003	-0.003	0.000	0.000	0.000	0.000
196	B	315	ARG	1	0.907	0.959	33.994	0.024	0.024	0.000	0.000	0.000	0.000
197	B	316	ARG	1	0.878	0.933	35.259	0.057	0.057	0.000	0.000	0.000	0.000
198	B	317	LEU	0	-0.004	-0.018	37.453	-0.001	-0.001	0.000	0.000	0.000	0.000
199	B	318	GLU	-1	-0.951	-0.974	29.560	-0.100	-0.100	0.000	0.000	0.000	0.000
200	B	319	GLU	-1	-0.943	-0.969	34.228	-0.041	-0.041	0.000	0.000	0.000	0.000
201	B	320	ALA	0	-0.072	-0.037	35.710	0.000	0.000	0.000	0.000	0.000	0.000
202	B	321	GLY	0	-0.022	-0.003	34.833	-0.001	-0.001	0.000	0.000	0.000	0.000
203	B	322	GLU	-1	-0.991	-0.995	35.913	-0.094	-0.094	0.000	0.000	0.000	0.000
204	B	323	ILE	0	-0.058	-0.028	32.479	-0.009	-0.009	0.000	0.000	0.000	0.000
205	B	324	VAL	0	0.005	-0.003	28.353	0.005	0.005	0.000	0.000	0.000	0.000
206	B	325	ILE	0	-0.024	-0.015	26.270	-0.014	-0.014	0.000	0.000	0.000	0.000
207	B	326	ALA	0	-0.012	0.004	24.780	-0.002	-0.002	0.000	0.000	0.000	0.000
208	B	327	ARG	1	0.937	0.973	21.532	0.268	0.268	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:113:HIS)