FMO DATABASE

FMODB ID: MNRYZ

Calculation Name: 5IC8-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5IC8

Chain ID: C

ChEMBL ID:

UniProt ID: G0S387

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	OptHSide
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	275
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3566689.301252
FMO2-HF: Nuclear repulsion	3457340.430156
FMO2-HF: Total energy	-109348.871096
FMO2-MP2: Total energy	-109666.078012

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(C:86:HIS)

Summations of interaction energy for fragment #1(C:86: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.
-11.982	-4.752	1.437	-2.942	-5.725	-0.003

Interaction energy analysis for fragmet #1(C:86:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.099 / q_NPA : 0.038

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	C	88	SER	0	0.025	0.002	3.055	-1.949	0.250	0.021	-0.989	-1.230	0.004
4	C	89	GLN	0	0.036	0.034	2.667	-6.724	-2.292	1.416	-1.821	-4.028	-0.007
5	C	90	ALA	0	0.001	0.017	4.134	0.176	0.621	0.001	-0.121	-0.325	0.000
6	C	91	ARG	1	0.987	0.981	5.588	0.805	0.805	0.000	0.000	0.000	0.000
7	C	92	THR	0	0.020	-0.002	7.500	0.133	0.133	0.000	0.000	0.000	0.000
8	C	93	PHE	0	-0.023	-0.028	4.877	0.026	0.180	-0.001	-0.011	-0.142	0.000
9	C	94	GLY	0	0.059	0.037	9.512	-0.043	-0.043	0.000	0.000	0.000	0.000
10	C	95	ILE	0	-0.040	-0.025	11.321	-0.003	-0.003	0.000	0.000	0.000	0.000
11	C	96	PHE	0	0.062	0.028	12.176	0.000	0.000	0.000	0.000	0.000	0.000
12	C	97	GLU	-1	-0.798	-0.838	12.327	0.413	0.413	0.000	0.000	0.000	0.000
13	C	98	ARG	1	0.947	0.961	14.431	0.086	0.086	0.000	0.000	0.000	0.000
14	C	99	ALA	0	-0.006	0.009	16.934	-0.009	-0.009	0.000	0.000	0.000	0.000
15	C	100	VAL	0	0.005	-0.004	16.941	-0.008	-0.008	0.000	0.000	0.000	0.000
16	C	101	LEU	0	-0.047	-0.017	18.286	-0.006	-0.006	0.000	0.000	0.000	0.000
17	C	102	LYS	1	0.919	0.971	20.255	-0.021	-0.021	0.000	0.000	0.000	0.000
18	C	103	HIS	0	0.011	-0.008	22.420	-0.005	-0.005	0.000	0.000	0.000	0.000
19	C	104	PRO	0	0.039	0.036	22.640	0.015	0.015	0.000	0.000	0.000	0.000
20	C	105	GLY	0	0.044	0.007	23.614	0.012	0.012	0.000	0.000	0.000	0.000
21	C	106	SER	0	-0.028	-0.022	23.982	0.004	0.004	0.000	0.000	0.000	0.000
22	C	107	ILE	0	0.044	0.011	23.499	0.022	0.022	0.000	0.000	0.000	0.000
23	C	108	GLU	-1	-0.818	-0.906	22.845	0.147	0.147	0.000	0.000	0.000	0.000
24	C	109	LEU	0	-0.010	0.011	19.352	0.019	0.019	0.000	0.000	0.000	0.000
25	C	110	TRP	0	-0.009	-0.023	17.272	0.066	0.066	0.000	0.000	0.000	0.000
26	C	111	LEU	0	-0.010	-0.002	18.044	0.066	0.066	0.000	0.000	0.000	0.000
27	C	112	ALA	0	0.061	0.041	17.623	0.041	0.041	0.000	0.000	0.000	0.000
28	C	113	TYR	0	-0.063	-0.051	11.011	0.160	0.160	0.000	0.000	0.000	0.000
29	C	114	LEU	0	-0.031	-0.031	13.534	0.151	0.151	0.000	0.000	0.000	0.000
30	C	115	GLU	-1	-0.920	-0.951	14.293	0.358	0.358	0.000	0.000	0.000	0.000
31	C	116	PHE	0	0.065	0.014	7.102	0.108	0.108	0.000	0.000	0.000	0.000
32	C	117	ALA	0	-0.030	-0.023	9.757	0.191	0.191	0.000	0.000	0.000	0.000
33	C	118	ALA	0	-0.089	-0.051	10.075	0.217	0.217	0.000	0.000	0.000	0.000
34	C	119	GLN	0	0.012	0.021	9.118	0.005	0.005	0.000	0.000	0.000	0.000
35	C	120	VAL	0	-0.043	-0.023	5.733	-0.039	-0.039	0.000	0.000	0.000	0.000
36	C	121	LYS	1	0.946	0.981	6.570	-0.223	-0.223	0.000	0.000	0.000	0.000
37	C	122	ALA	0	0.044	0.039	6.498	0.345	0.345	0.000	0.000	0.000	0.000
38	C	123	THR	0	0.014	-0.015	8.280	-0.349	-0.349	0.000	0.000	0.000	0.000
39	C	124	LYS	1	0.975	0.985	10.214	-1.404	-1.404	0.000	0.000	0.000	0.000
40	C	125	ARG	1	0.870	0.935	6.821	-1.356	-1.356	0.000	0.000	0.000	0.000
41	C	126	TRP	0	0.081	0.036	10.880	-0.197	-0.197	0.000	0.000	0.000	0.000
42	C	127	ARG	1	0.952	0.982	13.241	-0.775	-0.775	0.000	0.000	0.000	0.000
43	C	128	ARG	1	0.988	0.997	9.796	-0.897	-0.897	0.000	0.000	0.000	0.000
44	C	129	ILE	0	-0.031	-0.009	11.842	-0.088	-0.088	0.000	0.000	0.000	0.000
45	C	130	MET	0	0.005	0.029	15.935	-0.065	-0.065	0.000	0.000	0.000	0.000
46	C	131	THR	0	-0.002	-0.007	18.588	-0.060	-0.060	0.000	0.000	0.000	0.000
47	C	132	ARG	1	0.835	0.890	14.542	-0.396	-0.396	0.000	0.000	0.000	0.000
48	C	133	ALA	0	0.028	0.027	20.009	-0.036	-0.036	0.000	0.000	0.000	0.000
49	C	134	LEU	0	0.037	0.001	21.801	-0.027	-0.027	0.000	0.000	0.000	0.000
50	C	135	ARG	1	0.879	0.956	23.340	-0.180	-0.180	0.000	0.000	0.000	0.000
51	C	136	LEU	0	-0.038	-0.024	22.582	-0.019	-0.019	0.000	0.000	0.000	0.000
52	C	137	HIS	0	-0.028	0.002	24.683	-0.018	-0.018	0.000	0.000	0.000	0.000
53	C	138	PRO	0	0.036	0.020	27.632	0.007	0.007	0.000	0.000	0.000	0.000
54	C	139	MET	0	-0.014	-0.008	29.433	-0.002	-0.002	0.000	0.000	0.000	0.000
55	C	140	ASN	0	0.066	0.036	27.025	0.007	0.007	0.000	0.000	0.000	0.000
56	C	141	ALA	0	0.080	0.034	28.519	0.015	0.015	0.000	0.000	0.000	0.000
57	C	142	SER	0	0.032	0.007	26.279	0.007	0.007	0.000	0.000	0.000	0.000
58	C	143	LEU	0	0.010	0.008	22.059	0.022	0.022	0.000	0.000	0.000	0.000
59	C	144	TRP	0	0.001	-0.008	24.178	0.033	0.033	0.000	0.000	0.000	0.000
60	C	145	THR	0	-0.018	-0.012	26.296	0.012	0.012	0.000	0.000	0.000	0.000
61	C	146	LEU	0	0.000	0.014	19.276	0.013	0.013	0.000	0.000	0.000	0.000
62	C	147	ALA	0	-0.035	-0.021	22.111	0.025	0.025	0.000	0.000	0.000	0.000
63	C	148	GLY	0	0.023	0.009	23.163	0.012	0.012	0.000	0.000	0.000	0.000
64	C	149	ARG	1	0.878	0.914	24.719	-0.160	-0.160	0.000	0.000	0.000	0.000
65	C	150	ARG	1	0.899	0.968	14.127	-0.616	-0.616	0.000	0.000	0.000	0.000
66	C	151	ALA	0	-0.042	-0.017	21.734	0.017	0.017	0.000	0.000	0.000	0.000
67	C	152	ALA	0	0.072	0.030	23.583	-0.005	-0.005	0.000	0.000	0.000	0.000
68	C	153	GLN	0	-0.024	-0.006	21.729	-0.020	-0.020	0.000	0.000	0.000	0.000
69	C	154	ASN	0	-0.124	-0.077	18.945	0.021	0.021	0.000	0.000	0.000	0.000
70	C	155	GLY	0	0.027	0.028	22.418	-0.004	-0.004	0.000	0.000	0.000	0.000
71	C	156	ASP	-1	-0.875	-0.936	25.115	0.217	0.217	0.000	0.000	0.000	0.000
72	C	157	MET	0	0.023	0.008	26.829	0.014	0.014	0.000	0.000	0.000	0.000
73	C	158	GLN	0	0.064	0.045	29.598	-0.010	-0.010	0.000	0.000	0.000	0.000
74	C	159	ARG	1	0.854	0.905	24.257	-0.295	-0.295	0.000	0.000	0.000	0.000
75	C	160	ALA	0	-0.024	0.000	27.222	0.003	0.003	0.000	0.000	0.000	0.000
76	C	161	ARG	1	0.838	0.892	28.044	-0.141	-0.141	0.000	0.000	0.000	0.000
77	C	162	ALA	0	-0.003	0.013	29.201	-0.007	-0.007	0.000	0.000	0.000	0.000
78	C	163	HIS	0	-0.033	-0.027	23.693	-0.019	-0.019	0.000	0.000	0.000	0.000
79	C	164	PHE	0	0.039	0.006	28.681	-0.003	-0.003	0.000	0.000	0.000	0.000
80	C	165	LEU	0	0.014	0.028	31.142	-0.010	-0.010	0.000	0.000	0.000	0.000
81	C	166	ARG	1	0.795	0.883	28.796	-0.185	-0.185	0.000	0.000	0.000	0.000
82	C	167	GLY	0	0.051	0.009	31.004	-0.007	-0.007	0.000	0.000	0.000	0.000
83	C	168	CYS	0	-0.066	-0.030	31.629	-0.008	-0.008	0.000	0.000	0.000	0.000
84	C	169	ARG	1	0.757	0.872	34.967	-0.121	-0.121	0.000	0.000	0.000	0.000
85	C	170	PHE	0	-0.029	-0.014	31.736	-0.007	-0.007	0.000	0.000	0.000	0.000
86	C	171	CYS	0	-0.063	-0.023	32.222	-0.006	-0.006	0.000	0.000	0.000	0.000
87	C	172	THR	0	0.074	0.023	35.057	-0.003	-0.003	0.000	0.000	0.000	0.000
88	C	173	ARG	1	0.943	0.966	38.040	-0.089	-0.089	0.000	0.000	0.000	0.000
89	C	174	GLU	-1	-0.854	-0.896	34.293	0.103	0.103	0.000	0.000	0.000	0.000
90	C	175	PRO	0	0.027	0.011	37.299	0.005	0.005	0.000	0.000	0.000	0.000
91	C	176	THR	0	-0.035	-0.042	32.540	0.002	0.002	0.000	0.000	0.000	0.000
92	C	177	LEU	0	-0.005	0.000	30.362	0.004	0.004	0.000	0.000	0.000	0.000
93	C	178	TRP	0	0.041	0.005	33.490	0.005	0.005	0.000	0.000	0.000	0.000
94	C	179	LEU	0	-0.027	0.008	36.128	0.001	0.001	0.000	0.000	0.000	0.000
95	C	180	GLU	-1	-0.805	-0.904	30.205	0.138	0.138	0.000	0.000	0.000	0.000
96	C	181	TYR	0	-0.067	-0.034	32.302	0.008	0.008	0.000	0.000	0.000	0.000
97	C	182	ALA	0	0.019	0.006	33.819	0.001	0.001	0.000	0.000	0.000	0.000
98	C	183	ARG	1	0.884	0.925	29.559	-0.124	-0.124	0.000	0.000	0.000	0.000
99	C	184	CYS	0	-0.025	-0.008	29.851	0.007	0.007	0.000	0.000	0.000	0.000
100	C	185	GLU	-1	-0.798	-0.886	32.045	0.128	0.128	0.000	0.000	0.000	0.000
101	C	186	MET	0	0.000	0.001	34.952	-0.002	-0.002	0.000	0.000	0.000	0.000
102	C	187	ASP	-1	-0.842	-0.909	30.652	0.128	0.128	0.000	0.000	0.000	0.000
103	C	188	TRP	0	0.003	-0.009	31.617	-0.002	-0.002	0.000	0.000	0.000	0.000
104	C	189	LEU	0	-0.002	-0.008	33.250	-0.003	-0.003	0.000	0.000	0.000	0.000
105	C	190	ALA	0	0.041	0.022	34.555	-0.004	-0.004	0.000	0.000	0.000	0.000
106	C	191	ARG	1	0.854	0.922	26.262	-0.163	-0.163	0.000	0.000	0.000	0.000
107	C	192	MET	0	-0.076	-0.038	33.705	0.001	0.001	0.000	0.000	0.000	0.000
108	C	193	GLU	-1	-0.848	-0.919	36.288	0.068	0.068	0.000	0.000	0.000	0.000
109	C	194	ALA	0	-0.048	0.004	34.938	-0.005	-0.005	0.000	0.000	0.000	0.000
110	C	237	ASP	-1	-0.838	-0.907	19.982	0.372	0.372	0.000	0.000	0.000	0.000
111	C	238	GLY	0	-0.036	-0.029	16.898	-0.005	-0.005	0.000	0.000	0.000	0.000
112	C	239	LEU	0	-0.066	-0.032	17.948	0.005	0.005	0.000	0.000	0.000	0.000
113	C	240	ILE	0	0.039	0.018	20.046	-0.029	-0.029	0.000	0.000	0.000	0.000
114	C	241	LEU	0	0.006	0.008	22.921	0.001	0.001	0.000	0.000	0.000	0.000
115	C	242	PRO	0	0.008	0.002	25.611	-0.009	-0.009	0.000	0.000	0.000	0.000
116	C	243	ASP	-1	-0.773	-0.897	28.283	0.150	0.150	0.000	0.000	0.000	0.000
117	C	244	PRO	0	-0.051	-0.027	31.248	-0.006	-0.006	0.000	0.000	0.000	0.000
118	C	245	ASP	-1	-0.807	-0.884	34.514	0.097	0.097	0.000	0.000	0.000	0.000
119	C	246	ALA	0	-0.019	-0.002	34.245	0.003	0.003	0.000	0.000	0.000	0.000
120	C	247	GLU	-1	-0.825	-0.901	36.008	0.068	0.068	0.000	0.000	0.000	0.000
121	C	248	GLY	0	0.008	0.002	39.529	0.001	0.001	0.000	0.000	0.000	0.000
122	C	249	THR	0	-0.039	-0.030	43.212	-0.003	-0.003	0.000	0.000	0.000	0.000
123	C	250	ASP	-1	-0.880	-0.958	43.048	0.078	0.078	0.000	0.000	0.000	0.000
124	C	251	GLY	0	0.034	0.018	42.029	0.003	0.003	0.000	0.000	0.000	0.000
125	C	252	THR	0	-0.012	-0.001	39.335	0.000	0.000	0.000	0.000	0.000	0.000
126	C	253	LYS	1	0.819	0.927	38.535	-0.088	-0.088	0.000	0.000	0.000	0.000
127	C	254	LYS	1	0.826	0.909	36.573	-0.068	-0.068	0.000	0.000	0.000	0.000
128	C	255	ALA	0	-0.015	-0.001	35.875	0.002	0.002	0.000	0.000	0.000	0.000
129	C	256	ALA	0	0.041	0.033	37.991	-0.003	-0.003	0.000	0.000	0.000	0.000
130	C	257	LYS	1	1.009	1.009	39.152	-0.066	-0.066	0.000	0.000	0.000	0.000
131	C	258	PRO	0	0.004	-0.009	38.265	0.002	0.002	0.000	0.000	0.000	0.000
132	C	259	VAL	0	0.018	0.005	37.627	-0.005	-0.005	0.000	0.000	0.000	0.000
133	C	260	PHE	0	-0.036	-0.019	38.809	-0.005	-0.005	0.000	0.000	0.000	0.000
134	C	261	ASP	-1	-0.822	-0.914	41.373	0.080	0.080	0.000	0.000	0.000	0.000
135	C	262	ALA	0	0.046	0.035	42.607	0.002	0.002	0.000	0.000	0.000	0.000
136	C	263	GLU	-1	-0.850	-0.910	43.651	0.064	0.064	0.000	0.000	0.000	0.000
137	C	264	GLN	0	-0.006	-0.022	44.618	0.002	0.002	0.000	0.000	0.000	0.000
138	C	265	THR	0	0.017	-0.008	39.485	0.000	0.000	0.000	0.000	0.000	0.000
139	C	266	LYS	1	0.967	1.005	42.086	-0.076	-0.076	0.000	0.000	0.000	0.000
140	C	267	LYS	1	0.811	0.886	43.976	-0.067	-0.067	0.000	0.000	0.000	0.000
141	C	268	LEU	0	-0.034	-0.021	41.671	-0.002	-0.002	0.000	0.000	0.000	0.000
142	C	269	GLU	-1	-0.968	-0.977	39.239	0.107	0.107	0.000	0.000	0.000	0.000
143	C	270	GLN	0	-0.050	-0.032	41.805	0.000	0.000	0.000	0.000	0.000	0.000
144	C	271	SER	0	-0.014	0.011	44.150	-0.005	-0.005	0.000	0.000	0.000	0.000
145	C	272	PRO	0	0.033	0.013	43.723	0.003	0.003	0.000	0.000	0.000	0.000
146	C	273	ALA	0	0.047	0.033	40.041	0.001	0.001	0.000	0.000	0.000	0.000
147	C	274	LEU	0	0.038	0.019	41.406	0.002	0.002	0.000	0.000	0.000	0.000
148	C	275	SER	0	-0.052	-0.037	43.347	-0.003	-0.003	0.000	0.000	0.000	0.000
149	C	276	GLY	0	0.051	0.017	42.228	-0.002	-0.002	0.000	0.000	0.000	0.000
150	C	277	ALA	0	0.010	-0.005	43.317	-0.001	-0.001	0.000	0.000	0.000	0.000
151	C	278	ILE	0	0.035	0.020	38.298	-0.001	-0.001	0.000	0.000	0.000	0.000
152	C	279	PRO	0	0.032	0.004	39.000	0.001	0.001	0.000	0.000	0.000	0.000
153	C	280	ILE	0	0.018	0.026	40.958	-0.001	-0.001	0.000	0.000	0.000	0.000
154	C	281	ALA	0	0.017	0.019	42.769	-0.002	-0.002	0.000	0.000	0.000	0.000
155	C	282	VAL	0	-0.026	-0.021	38.255	-0.001	-0.001	0.000	0.000	0.000	0.000
156	C	283	PHE	0	0.001	0.002	41.400	0.000	0.000	0.000	0.000	0.000	0.000
157	C	284	ASP	-1	-0.766	-0.878	43.962	0.061	0.061	0.000	0.000	0.000	0.000
158	C	285	VAL	0	-0.084	-0.050	42.152	-0.003	-0.003	0.000	0.000	0.000	0.000
159	C	286	ALA	0	0.008	0.002	41.627	-0.001	-0.001	0.000	0.000	0.000	0.000
160	C	287	ARG	1	0.850	0.913	43.304	-0.061	-0.061	0.000	0.000	0.000	0.000
161	C	288	LYS	1	0.873	0.952	45.389	-0.076	-0.076	0.000	0.000	0.000	0.000
162	C	289	GLN	0	-0.071	-0.023	41.374	-0.002	-0.002	0.000	0.000	0.000	0.000
163	C	290	PRO	0	0.028	-0.002	42.892	-0.002	-0.002	0.000	0.000	0.000	0.000
164	C	291	PHE	0	-0.062	-0.015	40.293	-0.003	-0.003	0.000	0.000	0.000	0.000
165	C	292	TRP	0	0.007	0.024	43.400	0.000	0.000	0.000	0.000	0.000	0.000
166	C	293	GLY	0	0.059	0.016	45.952	-0.003	-0.003	0.000	0.000	0.000	0.000
167	C	294	PRO	0	0.029	0.016	47.526	0.002	0.002	0.000	0.000	0.000	0.000
168	C	295	ALA	0	0.017	0.002	45.065	0.001	0.001	0.000	0.000	0.000	0.000
169	C	296	ALA	0	0.012	0.002	42.927	0.002	0.002	0.000	0.000	0.000	0.000
170	C	297	ALA	0	0.035	0.024	43.345	0.003	0.003	0.000	0.000	0.000	0.000
171	C	298	GLU	-1	-0.704	-0.829	45.261	0.050	0.050	0.000	0.000	0.000	0.000
172	C	299	LYS	1	0.927	0.972	40.072	-0.066	-0.066	0.000	0.000	0.000	0.000
173	C	300	PHE	0	0.017	-0.012	39.727	0.004	0.004	0.000	0.000	0.000	0.000
174	C	301	PHE	0	0.001	0.008	42.078	0.001	0.001	0.000	0.000	0.000	0.000
175	C	302	ASP	-1	-0.821	-0.913	41.018	0.060	0.060	0.000	0.000	0.000	0.000
176	C	303	VAL	0	-0.102	-0.054	36.851	0.001	0.001	0.000	0.000	0.000	0.000
177	C	304	PHE	0	0.001	-0.024	38.918	0.003	0.003	0.000	0.000	0.000	0.000
178	C	305	ALA	0	0.022	0.036	41.419	-0.001	-0.001	0.000	0.000	0.000	0.000
179	C	306	LYS	1	0.870	0.944	35.818	-0.078	-0.078	0.000	0.000	0.000	0.000
180	C	307	PHE	0	-0.050	-0.033	34.451	0.002	0.002	0.000	0.000	0.000	0.000
181	C	308	GLY	0	0.057	0.012	40.094	-0.002	-0.002	0.000	0.000	0.000	0.000
182	C	309	HIS	0	-0.025	0.006	36.427	-0.006	-0.006	0.000	0.000	0.000	0.000
183	C	310	LEU	0	-0.021	0.001	37.966	0.003	0.003	0.000	0.000	0.000	0.000
184	C	311	SER	0	0.091	0.040	42.107	-0.005	-0.005	0.000	0.000	0.000	0.000
185	C	312	CYS	0	-0.069	-0.017	43.189	0.003	0.003	0.000	0.000	0.000	0.000
186	C	313	HIS	0	-0.031	-0.045	43.536	-0.002	-0.002	0.000	0.000	0.000	0.000
187	C	314	GLU	-1	-0.854	-0.916	44.968	0.047	0.047	0.000	0.000	0.000	0.000
188	C	315	ARG	1	0.982	0.985	47.850	-0.059	-0.059	0.000	0.000	0.000	0.000
189	C	316	ILE	0	-0.029	-0.003	43.276	-0.001	-0.001	0.000	0.000	0.000	0.000
190	C	317	ILE	0	0.009	0.002	45.409	0.000	0.000	0.000	0.000	0.000	0.000
191	C	318	SER	0	0.017	0.003	47.676	-0.002	-0.002	0.000	0.000	0.000	0.000
192	C	319	HIS	0	-0.043	-0.004	47.728	-0.004	-0.004	0.000	0.000	0.000	0.000
193	C	320	VAL	0	-0.035	-0.012	45.491	-0.001	-0.001	0.000	0.000	0.000	0.000
194	C	321	VAL	0	-0.014	-0.011	48.928	-0.001	-0.001	0.000	0.000	0.000	0.000
195	C	322	THR	0	0.008	0.001	51.660	-0.002	-0.002	0.000	0.000	0.000	0.000
196	C	323	THR	0	0.012	-0.015	50.751	-0.001	-0.001	0.000	0.000	0.000	0.000
197	C	324	MET	0	-0.058	-0.026	47.921	-0.001	-0.001	0.000	0.000	0.000	0.000
198	C	325	GLN	0	-0.029	-0.034	52.736	-0.001	-0.001	0.000	0.000	0.000	0.000
199	C	326	GLU	-1	-0.939	-0.954	56.064	0.042	0.042	0.000	0.000	0.000	0.000
200	C	327	LEU	0	-0.075	-0.037	52.075	-0.001	-0.001	0.000	0.000	0.000	0.000
201	C	328	PHE	0	-0.074	-0.046	50.797	0.000	0.000	0.000	0.000	0.000	0.000
202	C	329	PRO	0	0.046	0.036	56.514	-0.001	-0.001	0.000	0.000	0.000	0.000
203	C	330	ASN	0	-0.030	-0.010	55.401	0.001	0.001	0.000	0.000	0.000	0.000
204	C	331	HIS	0	0.075	0.029	56.003	0.000	0.000	0.000	0.000	0.000	0.000
205	C	332	PRO	0	-0.040	-0.019	52.482	0.001	0.001	0.000	0.000	0.000	0.000
206	C	333	CYS	0	-0.044	-0.040	48.827	0.000	0.000	0.000	0.000	0.000	0.000
207	C	334	THR	0	0.070	0.036	51.217	0.002	0.002	0.000	0.000	0.000	0.000
208	C	335	TRP	0	0.068	0.042	53.448	0.001	0.001	0.000	0.000	0.000	0.000
209	C	336	SER	0	-0.051	-0.031	49.392	0.000	0.000	0.000	0.000	0.000	0.000
210	C	337	VAL	0	0.032	0.005	47.890	0.000	0.000	0.000	0.000	0.000	0.000
211	C	338	HIS	0	0.015	0.019	50.369	0.000	0.000	0.000	0.000	0.000	0.000
212	C	339	ILE	0	-0.020	-0.025	53.172	-0.001	-0.001	0.000	0.000	0.000	0.000
213	C	340	ARG	1	0.777	0.871	45.588	-0.051	-0.051	0.000	0.000	0.000	0.000
214	C	341	GLN	0	0.029	0.028	49.515	-0.001	-0.001	0.000	0.000	0.000	0.000
215	C	342	PRO	0	-0.031	-0.025	50.655	0.001	0.001	0.000	0.000	0.000	0.000
216	C	343	LEU	0	-0.060	-0.019	48.203	-0.001	-0.001	0.000	0.000	0.000	0.000
217	C	344	VAL	0	-0.024	0.002	45.179	0.000	0.000	0.000	0.000	0.000	0.000
218	C	345	GLY	0	0.017	0.021	47.404	0.001	0.001	0.000	0.000	0.000	0.000
219	C	346	VAL	0	0.013	-0.011	48.514	-0.001	-0.001	0.000	0.000	0.000	0.000
220	C	347	ASP	-1	-0.825	-0.904	51.377	0.033	0.033	0.000	0.000	0.000	0.000
221	C	348	VAL	0	0.054	0.011	51.640	-0.001	-0.001	0.000	0.000	0.000	0.000
222	C	349	LEU	0	-0.020	0.000	53.720	-0.001	-0.001	0.000	0.000	0.000	0.000
223	C	350	THR	0	0.032	0.018	53.034	-0.001	-0.001	0.000	0.000	0.000	0.000
224	C	351	PRO	0	-0.037	-0.004	54.768	0.000	0.000	0.000	0.000	0.000	0.000
225	C	352	ALA	0	-0.047	-0.020	52.916	0.000	0.000	0.000	0.000	0.000	0.000
226	C	353	PHE	0	0.070	0.018	48.398	0.000	0.000	0.000	0.000	0.000	0.000
227	C	354	PRO	0	0.018	0.001	53.441	0.000	0.000	0.000	0.000	0.000	0.000
228	C	355	LYS	1	0.856	0.924	56.869	-0.031	-0.031	0.000	0.000	0.000	0.000
229	C	356	ALA	0	0.047	0.027	53.592	0.000	0.000	0.000	0.000	0.000	0.000
230	C	357	LEU	0	0.038	0.038	53.430	0.000	0.000	0.000	0.000	0.000	0.000
231	C	358	ARG	1	0.988	0.991	55.663	-0.026	-0.026	0.000	0.000	0.000	0.000
232	C	359	GLU	-1	-0.885	-0.928	57.756	0.031	0.031	0.000	0.000	0.000	0.000
233	C	360	SER	0	0.002	-0.014	54.557	0.000	0.000	0.000	0.000	0.000	0.000
234	C	361	LEU	0	-0.006	-0.017	56.299	0.000	0.000	0.000	0.000	0.000	0.000
235	C	362	ALA	0	-0.026	-0.007	58.808	-0.001	-0.001	0.000	0.000	0.000	0.000
236	C	363	ARG	1	0.830	0.912	55.567	-0.037	-0.037	0.000	0.000	0.000	0.000
237	C	364	LEU	0	-0.006	0.000	56.114	0.000	0.000	0.000	0.000	0.000	0.000
238	C	365	LYS	1	0.916	0.949	58.437	-0.024	-0.024	0.000	0.000	0.000	0.000
239	C	366	ALA	0	0.003	0.001	61.691	-0.001	-0.001	0.000	0.000	0.000	0.000
240	C	367	ALA	0	-0.012	-0.013	57.967	0.000	0.000	0.000	0.000	0.000	0.000
241	C	368	LEU	0	-0.109	-0.043	58.924	0.000	0.000	0.000	0.000	0.000	0.000
242	C	369	GLN	0	-0.037	0.009	61.342	0.000	0.000	0.000	0.000	0.000	0.000
243	C	377	LEU	0	0.030	0.001	53.153	0.000	0.000	0.000	0.000	0.000	0.000
244	C	378	ALA	0	0.067	0.031	53.403	0.001	0.001	0.000	0.000	0.000	0.000
245	C	379	THR	0	0.048	0.015	50.189	0.000	0.000	0.000	0.000	0.000	0.000
246	C	380	LYS	1	0.860	0.923	47.624	-0.046	-0.046	0.000	0.000	0.000	0.000
247	C	381	MET	0	0.007	0.017	49.055	0.001	0.001	0.000	0.000	0.000	0.000
248	C	382	VAL	0	0.031	0.015	50.489	0.000	0.000	0.000	0.000	0.000	0.000
249	C	383	ALA	0	0.009	-0.001	45.941	0.000	0.000	0.000	0.000	0.000	0.000
250	C	384	TRP	0	0.011	-0.003	46.505	0.000	0.000	0.000	0.000	0.000	0.000
251	C	385	MET	0	0.004	0.005	47.342	0.000	0.000	0.000	0.000	0.000	0.000
252	C	386	ASP	-1	-0.812	-0.907	46.963	0.028	0.028	0.000	0.000	0.000	0.000
253	C	387	GLY	0	-0.014	-0.007	44.080	0.000	0.000	0.000	0.000	0.000	0.000
254	C	388	ILE	0	-0.040	-0.024	44.378	0.000	0.000	0.000	0.000	0.000	0.000
255	C	389	LEU	0	-0.083	-0.035	46.879	-0.001	-0.001	0.000	0.000	0.000	0.000
256	C	390	ALA	0	0.013	0.004	43.329	-0.002	-0.002	0.000	0.000	0.000	0.000
257	C	391	ILE	0	-0.049	0.000	42.940	-0.001	-0.001	0.000	0.000	0.000	0.000
258	C	392	GLU	-1	-0.900	-0.952	44.006	0.021	0.021	0.000	0.000	0.000	0.000
259	C	393	LYS	1	0.807	0.886	45.656	-0.019	-0.019	0.000	0.000	0.000	0.000
260	C	394	LEU	0	0.038	0.037	49.037	-0.001	-0.001	0.000	0.000	0.000	0.000
261	C	395	ASP	-1	-0.823	-0.888	50.822	0.024	0.024	0.000	0.000	0.000	0.000
262	C	396	ALA	0	0.036	0.007	53.336	0.000	0.000	0.000	0.000	0.000	0.000
263	C	397	ALA	0	-0.013	-0.004	56.351	0.000	0.000	0.000	0.000	0.000	0.000
264	C	398	ILE	0	0.005	-0.001	52.156	0.000	0.000	0.000	0.000	0.000	0.000
265	C	399	ARG	1	0.797	0.884	48.478	-0.025	-0.025	0.000	0.000	0.000	0.000
266	C	400	THR	0	0.047	0.002	54.390	0.000	0.000	0.000	0.000	0.000	0.000
267	C	401	VAL	0	-0.009	0.004	57.784	0.000	0.000	0.000	0.000	0.000	0.000
268	C	402	LEU	0	0.026	0.021	52.623	0.000	0.000	0.000	0.000	0.000	0.000
269	C	403	GLU	-1	-0.791	-0.894	52.858	0.021	0.021	0.000	0.000	0.000	0.000
270	C	404	HIS	0	0.043	0.021	55.801	0.000	0.000	0.000	0.000	0.000	0.000
271	C	405	THR	0	-0.047	-0.036	57.767	0.000	0.000	0.000	0.000	0.000	0.000
272	C	406	LYS	1	0.844	0.911	49.477	-0.026	-0.026	0.000	0.000	0.000	0.000
273	C	407	ARG	1	0.874	0.940	55.878	-0.017	-0.017	0.000	0.000	0.000	0.000
274	C	408	SER	0	-0.036	-0.007	57.737	-0.001	-0.001	0.000	0.000	0.000	0.000
275	C	409	LEU	0	-0.091	-0.028	56.156	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:86:HIS)