FMO DATABASE

FMODB ID: R9YQ8

Calculation Name: 3PHS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PHS

Chain ID: A

ChEMBL ID:

UniProt ID: Q8E0S8

Base Structure: X-ray

Registration Date: 2023-06-22

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	238
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2658590.684393
FMO2-HF: Nuclear repulsion	2568226.139248
FMO2-HF: Total energy	-90364.545145
FMO2-MP2: Total energy	-90635.732997

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:SER)

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

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.
-23.416	-21.142	13.999	-6.891	-9.383	-0.015

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.060 / q_NPA : -0.021

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	GLN	0	-0.057	-0.036	3.845	1.746	3.768	-0.017	-1.066	-0.939	0.004
4	A	33	LEU	0	0.039	0.024	6.804	-0.134	-0.134	0.000	0.000	0.000	0.000
5	A	34	THR	0	-0.058	-0.032	9.522	0.411	0.411	0.000	0.000	0.000	0.000
6	A	35	ILE	0	-0.008	0.005	12.920	-0.042	-0.042	0.000	0.000	0.000	0.000
7	A	36	VAL	0	-0.016	-0.018	15.842	0.078	0.078	0.000	0.000	0.000	0.000
8	A	37	HIS	0	0.031	0.024	19.134	-0.020	-0.020	0.000	0.000	0.000	0.000
9	A	38	LEU	0	-0.031	-0.023	22.094	0.023	0.023	0.000	0.000	0.000	0.000
10	A	39	GLU	-1	-0.889	-0.943	25.373	-0.153	-0.153	0.000	0.000	0.000	0.000
11	A	40	ALA	0	0.009	0.003	28.494	0.006	0.006	0.000	0.000	0.000	0.000
12	A	41	ARG	1	0.880	0.901	30.394	0.175	0.175	0.000	0.000	0.000	0.000
13	A	42	ASP	-1	-0.784	-0.875	32.504	-0.180	-0.180	0.000	0.000	0.000	0.000
14	A	43	ILE	0	-0.007	-0.014	33.321	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	44	ASP	-1	-0.780	-0.846	30.769	-0.196	-0.196	0.000	0.000	0.000	0.000
16	A	45	ARG	1	0.804	0.900	22.125	0.369	0.369	0.000	0.000	0.000	0.000
17	A	46	PRO	0	0.017	0.017	29.838	0.004	0.004	0.000	0.000	0.000	0.000
18	A	47	ASN	0	-0.004	-0.002	28.675	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	48	PRO	0	0.043	0.030	25.981	-0.024	-0.024	0.000	0.000	0.000	0.000
20	A	49	GLN	0	0.015	-0.011	22.608	-0.025	-0.025	0.000	0.000	0.000	0.000
21	A	50	LEU	0	0.020	0.011	17.837	0.012	0.012	0.000	0.000	0.000	0.000
22	A	51	GLU	-1	-0.801	-0.889	15.450	-1.096	-1.096	0.000	0.000	0.000	0.000
23	A	52	ILE	0	-0.066	-0.018	18.735	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	53	ALA	0	0.007	0.003	22.259	0.025	0.025	0.000	0.000	0.000	0.000
25	A	54	PRO	0	-0.074	-0.029	23.395	0.015	0.015	0.000	0.000	0.000	0.000
26	A	55	LYS	1	0.869	0.917	26.809	0.225	0.225	0.000	0.000	0.000	0.000
27	A	56	GLU	-1	-0.912	-0.948	29.618	-0.185	-0.185	0.000	0.000	0.000	0.000
28	A	57	GLY	0	-0.006	-0.026	27.848	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	58	THR	0	-0.015	0.006	28.154	0.002	0.002	0.000	0.000	0.000	0.000
30	A	59	PRO	0	-0.008	0.005	24.335	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	60	ILE	0	-0.011	0.001	24.610	0.020	0.020	0.000	0.000	0.000	0.000
32	A	61	GLU	-1	-0.963	-0.970	23.363	-0.058	-0.058	0.000	0.000	0.000	0.000
33	A	62	GLY	0	0.064	0.029	22.882	0.004	0.004	0.000	0.000	0.000	0.000
34	A	63	VAL	0	-0.083	-0.040	21.967	0.011	0.011	0.000	0.000	0.000	0.000
35	A	64	LEU	0	0.013	0.018	18.590	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	65	TYR	0	-0.020	-0.041	16.390	-0.038	-0.038	0.000	0.000	0.000	0.000
37	A	66	GLN	0	-0.004	0.002	15.669	0.026	0.026	0.000	0.000	0.000	0.000
38	A	67	LEU	0	0.010	0.001	11.550	-0.051	-0.051	0.000	0.000	0.000	0.000
39	A	68	TYR	0	-0.051	-0.047	13.160	0.104	0.104	0.000	0.000	0.000	0.000
40	A	69	GLN	0	0.004	-0.011	7.372	0.069	0.069	0.000	0.000	0.000	0.000
41	A	70	LEU	0	0.003	-0.001	11.672	0.128	0.128	0.000	0.000	0.000	0.000
42	A	71	LYS	1	0.871	0.929	12.928	-0.132	-0.132	0.000	0.000	0.000	0.000
43	A	72	SER	0	-0.032	-0.015	15.433	0.014	0.014	0.000	0.000	0.000	0.000
44	A	73	THR	0	0.017	-0.010	15.189	-0.038	-0.038	0.000	0.000	0.000	0.000
45	A	74	GLU	-1	-0.944	-0.965	18.181	-0.167	-0.167	0.000	0.000	0.000	0.000
46	A	75	ASP	-1	-0.898	-0.941	21.815	-0.171	-0.171	0.000	0.000	0.000	0.000
47	A	76	GLY	0	0.008	-0.003	22.339	-0.032	-0.032	0.000	0.000	0.000	0.000
48	A	77	ASP	-1	-0.957	-0.965	24.650	-0.224	-0.224	0.000	0.000	0.000	0.000
49	A	78	LEU	0	0.017	0.014	17.245	0.007	0.007	0.000	0.000	0.000	0.000
50	A	79	LEU	0	-0.009	-0.019	20.126	0.009	0.009	0.000	0.000	0.000	0.000
51	A	80	ALA	0	-0.022	-0.016	21.780	0.018	0.018	0.000	0.000	0.000	0.000
52	A	81	HIS	0	0.037	0.017	21.614	0.017	0.017	0.000	0.000	0.000	0.000
53	A	82	TRP	0	0.021	0.002	17.640	0.021	0.021	0.000	0.000	0.000	0.000
54	A	83	ASN	0	-0.026	-0.015	21.937	0.010	0.010	0.000	0.000	0.000	0.000
55	A	84	SER	0	-0.089	-0.034	24.435	0.020	0.020	0.000	0.000	0.000	0.000
56	A	85	LEU	0	-0.022	0.010	21.628	0.023	0.023	0.000	0.000	0.000	0.000
57	A	86	THR	0	-0.019	-0.022	25.488	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	87	ILE	0	0.025	0.001	22.972	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	88	THR	0	-0.014	-0.014	22.915	0.002	0.002	0.000	0.000	0.000	0.000
60	A	89	GLU	-1	-0.841	-0.918	23.646	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	90	LEU	0	0.036	0.038	19.424	0.004	0.004	0.000	0.000	0.000	0.000
62	A	91	LYS	1	0.969	0.977	17.029	-0.182	-0.182	0.000	0.000	0.000	0.000
63	A	92	LYS	1	0.798	0.900	19.253	0.020	0.020	0.000	0.000	0.000	0.000
64	A	93	GLN	0	0.029	0.019	20.007	0.005	0.005	0.000	0.000	0.000	0.000
65	A	94	ALA	0	-0.001	0.023	14.987	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	95	GLN	0	-0.021	0.005	11.773	-0.020	-0.020	0.000	0.000	0.000	0.000
67	A	96	GLN	0	0.006	0.003	8.504	0.074	0.074	0.000	0.000	0.000	0.000
68	A	97	VAL	0	-0.027	-0.021	12.476	-0.110	-0.110	0.000	0.000	0.000	0.000
69	A	98	PHE	0	-0.003	0.012	7.324	0.043	0.043	0.000	0.000	0.000	0.000
70	A	99	GLU	-1	-0.901	-0.964	12.127	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	100	ALA	0	0.000	0.010	13.167	0.054	0.054	0.000	0.000	0.000	0.000
72	A	101	THR	0	0.009	0.012	15.240	-0.040	-0.040	0.000	0.000	0.000	0.000
73	A	102	THR	0	-0.077	-0.055	18.187	0.008	0.008	0.000	0.000	0.000	0.000
74	A	103	ASN	0	0.110	0.058	18.183	0.005	0.005	0.000	0.000	0.000	0.000
75	A	104	GLN	0	0.043	0.001	20.700	-0.019	-0.019	0.000	0.000	0.000	0.000
76	A	105	GLN	0	-0.062	-0.027	20.624	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	106	GLY	0	0.046	0.022	21.814	-0.035	-0.035	0.000	0.000	0.000	0.000
78	A	107	LYS	1	0.889	0.955	16.412	0.358	0.358	0.000	0.000	0.000	0.000
79	A	108	ALA	0	0.035	0.035	15.812	0.062	0.062	0.000	0.000	0.000	0.000
80	A	109	THR	0	-0.038	-0.023	11.586	-0.094	-0.094	0.000	0.000	0.000	0.000
81	A	110	PHE	0	-0.007	-0.012	8.568	0.197	0.197	0.000	0.000	0.000	0.000
82	A	111	ASN	0	0.007	0.000	6.448	-0.639	-0.639	0.000	0.000	0.000	0.000
83	A	112	GLN	0	-0.004	-0.017	2.059	-9.797	-9.536	5.799	-2.358	-3.702	0.024
84	A	113	LEU	0	0.012	0.024	2.638	0.746	0.147	1.495	0.517	-1.412	-0.011
85	A	114	PRO	0	-0.025	-0.005	2.198	-6.172	-5.849	6.700	-3.958	-3.066	-0.031
86	A	115	ASP	-1	-0.807	-0.867	3.307	-4.625	-4.420	0.023	-0.018	-0.211	-0.001
87	A	116	GLY	0	0.021	0.011	4.672	1.051	1.113	-0.001	-0.008	-0.053	0.000
88	A	117	ILE	0	0.007	0.015	8.075	-0.244	-0.244	0.000	0.000	0.000	0.000
89	A	118	TYR	0	-0.023	-0.037	5.656	0.505	0.505	0.000	0.000	0.000	0.000
90	A	119	TYR	0	0.013	0.002	11.999	-0.023	-0.023	0.000	0.000	0.000	0.000
91	A	120	GLY	0	0.014	0.007	15.378	0.037	0.037	0.000	0.000	0.000	0.000
92	A	121	LEU	0	-0.024	-0.018	16.290	0.015	0.015	0.000	0.000	0.000	0.000
93	A	122	ALA	0	0.043	0.026	19.221	0.007	0.007	0.000	0.000	0.000	0.000
94	A	123	VAL	0	-0.032	-0.011	21.025	0.009	0.009	0.000	0.000	0.000	0.000
95	A	124	LYS	1	0.920	0.944	23.417	0.080	0.080	0.000	0.000	0.000	0.000
96	A	125	ALA	0	0.000	-0.005	26.756	0.001	0.001	0.000	0.000	0.000	0.000
97	A	126	GLY	0	0.005	0.006	26.420	0.002	0.002	0.000	0.000	0.000	0.000
98	A	127	GLU	-1	-0.829	-0.897	26.867	-0.041	-0.041	0.000	0.000	0.000	0.000
99	A	128	LYS	1	0.901	0.953	23.529	0.185	0.185	0.000	0.000	0.000	0.000
100	A	129	ASN	0	0.052	0.022	25.099	0.013	0.013	0.000	0.000	0.000	0.000
101	A	130	ARG	1	0.793	0.875	26.253	0.078	0.078	0.000	0.000	0.000	0.000
102	A	131	ASN	0	-0.022	-0.010	28.668	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	132	VAL	0	0.014	0.026	22.225	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	133	SER	0	-0.034	-0.014	23.993	0.012	0.012	0.000	0.000	0.000	0.000
105	A	134	ALA	0	-0.006	-0.002	20.628	-0.023	-0.023	0.000	0.000	0.000	0.000
106	A	135	PHE	0	-0.023	-0.012	14.618	0.008	0.008	0.000	0.000	0.000	0.000
107	A	136	LEU	0	0.030	0.008	15.740	0.017	0.017	0.000	0.000	0.000	0.000
108	A	137	VAL	0	-0.056	-0.037	10.772	0.006	0.006	0.000	0.000	0.000	0.000
109	A	138	ASP	-1	-0.869	-0.935	11.535	-1.240	-1.240	0.000	0.000	0.000	0.000
110	A	139	LEU	0	-0.067	-0.033	5.303	0.060	0.060	0.000	0.000	0.000	0.000
111	A	140	SER	0	0.066	0.019	6.595	-0.510	-0.510	0.000	0.000	0.000	0.000
112	A	141	GLU	-1	-0.915	-0.942	6.839	-2.088	-2.088	0.000	0.000	0.000	0.000
113	A	142	ASP	-1	-0.861	-0.924	6.450	-4.383	-4.383	0.000	0.000	0.000	0.000
114	A	143	LYS	1	0.790	0.876	8.604	2.055	2.055	0.000	0.000	0.000	0.000
115	A	144	VAL	0	-0.028	-0.020	11.337	0.120	0.120	0.000	0.000	0.000	0.000
116	A	145	ILE	0	-0.001	0.000	13.799	0.047	0.047	0.000	0.000	0.000	0.000
117	A	146	TYR	0	0.049	0.019	16.520	0.086	0.086	0.000	0.000	0.000	0.000
118	A	147	PRO	0	0.043	0.034	18.847	0.012	0.012	0.000	0.000	0.000	0.000
119	A	148	LYS	1	0.874	0.936	21.162	0.370	0.370	0.000	0.000	0.000	0.000
120	A	149	ILE	0	0.008	0.011	23.137	0.011	0.011	0.000	0.000	0.000	0.000
121	A	150	ILE	0	-0.047	-0.011	26.848	0.002	0.002	0.000	0.000	0.000	0.000
122	A	151	TRP	0	0.050	-0.009	30.476	0.014	0.014	0.000	0.000	0.000	0.000
123	A	152	SER	0	-0.025	0.004	32.620	0.008	0.008	0.000	0.000	0.000	0.000
124	A	153	THR	0	0.015	0.005	36.173	0.001	0.001	0.000	0.000	0.000	0.000
125	A	154	GLY	0	-0.007	-0.001	38.903	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	155	GLU	-1	-0.917	-0.941	42.386	-0.057	-0.057	0.000	0.000	0.000	0.000
127	A	156	LEU	0	-0.005	0.008	45.096	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	157	ASP	-1	-0.826	-0.908	46.968	-0.042	-0.042	0.000	0.000	0.000	0.000
129	A	158	LEU	0	-0.003	0.007	50.482	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	159	LEU	0	-0.049	-0.020	52.168	0.002	0.002	0.000	0.000	0.000	0.000
131	A	160	LYN	0	0.016	0.012	54.917	0.000	0.000	0.000	0.000	0.000	0.000
132	A	161	VAL	0	-0.011	-0.018	57.202	0.001	0.001	0.000	0.000	0.000	0.000
133	A	162	GLY	0	0.053	0.012	60.584	0.000	0.000	0.000	0.000	0.000	0.000
134	A	163	VAL	0	-0.097	-0.063	62.633	0.000	0.000	0.000	0.000	0.000	0.000
135	A	164	ASP	-1	-0.892	-0.966	65.390	-0.018	-0.018	0.000	0.000	0.000	0.000
136	A	165	GLY	0	0.024	0.011	69.108	0.000	0.000	0.000	0.000	0.000	0.000
137	A	166	ASP	-1	-0.937	-0.966	68.707	-0.026	-0.026	0.000	0.000	0.000	0.000
138	A	167	THR	0	-0.025	-0.004	69.332	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	168	LYS	1	0.841	0.895	62.639	0.034	0.034	0.000	0.000	0.000	0.000
140	A	169	LYS	1	0.951	0.982	65.115	0.020	0.020	0.000	0.000	0.000	0.000
141	A	170	PRO	0	0.025	0.007	61.236	0.000	0.000	0.000	0.000	0.000	0.000
142	A	171	LEU	0	-0.042	0.007	60.178	0.002	0.002	0.000	0.000	0.000	0.000
143	A	172	ALA	0	-0.008	0.012	59.182	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	173	GLY	0	0.035	0.013	57.557	0.001	0.001	0.000	0.000	0.000	0.000
145	A	174	VAL	0	-0.041	-0.005	54.748	0.001	0.001	0.000	0.000	0.000	0.000
146	A	175	VAL	0	0.037	0.021	50.720	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	176	PHE	0	0.029	-0.003	48.639	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	177	GLU	-1	-0.808	-0.871	44.249	-0.019	-0.019	0.000	0.000	0.000	0.000
149	A	178	LEU	0	0.020	0.006	41.800	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	179	TYR	0	-0.029	-0.025	39.254	0.003	0.003	0.000	0.000	0.000	0.000
151	A	180	GLU	-1	-0.802	-0.898	33.125	-0.096	-0.096	0.000	0.000	0.000	0.000
152	A	181	LYS	1	0.887	0.928	36.926	0.096	0.096	0.000	0.000	0.000	0.000
153	A	182	ASN	0	-0.055	-0.033	34.842	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	183	GLY	0	0.019	0.030	35.016	0.001	0.001	0.000	0.000	0.000	0.000
155	A	184	ARG	1	0.864	0.913	31.966	0.035	0.035	0.000	0.000	0.000	0.000
156	A	185	THR	0	-0.009	-0.019	34.045	0.008	0.008	0.000	0.000	0.000	0.000
157	A	186	PRO	0	-0.029	-0.003	37.249	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	187	ILE	0	-0.037	-0.018	37.455	0.001	0.001	0.000	0.000	0.000	0.000
159	A	188	ARG	1	0.793	0.890	36.677	0.022	0.022	0.000	0.000	0.000	0.000
160	A	189	VAL	0	0.032	0.008	40.702	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	190	LYS	1	0.806	0.859	42.395	0.023	0.023	0.000	0.000	0.000	0.000
162	A	191	ASN	0	-0.017	-0.013	44.506	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	192	GLY	0	0.039	0.029	46.963	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	193	VAL	0	-0.019	-0.002	41.118	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	194	HIS	0	-0.038	-0.007	36.244	0.000	0.000	0.000	0.000	0.000	0.000
166	A	195	SER	0	-0.032	-0.022	38.782	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	196	GLN	0	0.022	-0.007	31.839	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	197	ASP	-1	-0.785	-0.858	36.305	-0.022	-0.022	0.000	0.000	0.000	0.000
169	A	198	ILE	0	-0.001	-0.001	37.526	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	199	ASP	-1	-0.817	-0.897	39.621	-0.011	-0.011	0.000	0.000	0.000	0.000
171	A	200	ALA	0	-0.032	0.011	40.543	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	201	ALA	0	0.048	0.023	42.282	0.003	0.003	0.000	0.000	0.000	0.000
173	A	202	LYS	1	0.876	0.911	42.486	0.009	0.009	0.000	0.000	0.000	0.000
174	A	203	HIS	0	-0.055	-0.021	44.069	0.000	0.000	0.000	0.000	0.000	0.000
175	A	204	LEU	0	-0.005	0.012	45.279	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	205	GLU	-1	-0.888	-0.943	49.218	-0.017	-0.017	0.000	0.000	0.000	0.000
177	A	206	THR	0	-0.046	-0.033	52.992	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	207	ASP	-1	-0.707	-0.827	55.248	-0.029	-0.029	0.000	0.000	0.000	0.000
179	A	208	SER	0	0.020	-0.018	57.336	0.000	0.000	0.000	0.000	0.000	0.000
180	A	209	SER	0	-0.149	-0.096	58.559	0.000	0.000	0.000	0.000	0.000	0.000
181	A	210	GLY	0	0.026	0.007	58.683	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	211	HIS	1	0.791	0.864	54.603	0.037	0.037	0.000	0.000	0.000	0.000
183	A	212	ILE	0	0.050	0.052	49.065	0.002	0.002	0.000	0.000	0.000	0.000
184	A	213	ARG	1	0.864	0.949	49.741	0.038	0.038	0.000	0.000	0.000	0.000
185	A	214	ILE	0	-0.003	0.003	43.445	0.002	0.002	0.000	0.000	0.000	0.000
186	A	215	SER	0	0.034	0.024	44.314	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	216	GLY	0	0.032	0.000	40.292	0.002	0.002	0.000	0.000	0.000	0.000
188	A	217	LEU	0	-0.008	-0.001	38.812	0.000	0.000	0.000	0.000	0.000	0.000
189	A	218	ILE	0	0.028	0.025	32.359	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	219	HIS	0	0.014	0.020	33.982	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	220	GLY	0	0.010	0.005	35.642	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	221	ASP	-1	-0.823	-0.891	36.947	-0.089	-0.089	0.000	0.000	0.000	0.000
193	A	222	TYR	0	-0.046	-0.063	37.073	0.000	0.000	0.000	0.000	0.000	0.000
194	A	223	VAL	0	-0.007	-0.005	40.564	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	224	LEU	0	-0.009	0.006	43.146	0.002	0.002	0.000	0.000	0.000	0.000
196	A	225	LYS	1	0.880	0.916	44.490	0.029	0.029	0.000	0.000	0.000	0.000
197	A	226	GLU	-1	-0.768	-0.892	47.473	-0.026	-0.026	0.000	0.000	0.000	0.000
198	A	227	ILE	0	-0.104	-0.060	47.420	0.001	0.001	0.000	0.000	0.000	0.000
199	A	228	GLU	-1	-0.921	-0.966	51.517	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	229	THR	0	-0.016	-0.023	55.147	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	230	GLN	0	-0.022	-0.017	58.054	0.002	0.002	0.000	0.000	0.000	0.000
202	A	231	SER	0	0.030	0.012	61.510	0.000	0.000	0.000	0.000	0.000	0.000
203	A	232	GLY	0	-0.041	-0.031	64.362	0.000	0.000	0.000	0.000	0.000	0.000
204	A	233	TYR	0	-0.064	-0.040	62.107	0.000	0.000	0.000	0.000	0.000	0.000
205	A	234	GLN	0	0.011	0.008	60.566	0.002	0.002	0.000	0.000	0.000	0.000
206	A	235	ILE	0	0.051	0.035	53.807	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	236	GLY	0	-0.064	-0.022	57.077	0.001	0.001	0.000	0.000	0.000	0.000
208	A	237	GLN	0	-0.046	-0.040	51.989	0.000	0.000	0.000	0.000	0.000	0.000
209	A	238	ALA	0	0.028	0.015	50.387	0.000	0.000	0.000	0.000	0.000	0.000
210	A	239	GLU	-1	-0.836	-0.905	44.656	-0.038	-0.038	0.000	0.000	0.000	0.000
211	A	240	THR	0	-0.021	0.001	47.563	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	241	ALA	0	-0.006	0.005	44.142	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	242	VAL	0	0.007	-0.006	43.628	0.001	0.001	0.000	0.000	0.000	0.000
214	A	243	THR	0	0.009	-0.007	40.457	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	244	ILE	0	-0.033	0.004	40.185	0.002	0.002	0.000	0.000	0.000	0.000
216	A	245	GLU	-1	-0.796	-0.889	40.420	-0.100	-0.100	0.000	0.000	0.000	0.000
217	A	246	LYS	1	0.862	0.900	35.594	0.154	0.154	0.000	0.000	0.000	0.000
218	A	247	SER	0	-0.057	-0.038	40.700	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	248	LYS	1	0.799	0.894	43.526	0.091	0.091	0.000	0.000	0.000	0.000
220	A	249	THR	0	0.002	-0.016	45.444	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	250	VAL	0	-0.054	-0.015	45.551	0.000	0.000	0.000	0.000	0.000	0.000
222	A	251	THR	0	0.005	-0.002	48.230	0.002	0.002	0.000	0.000	0.000	0.000
223	A	252	VAL	0	-0.007	-0.003	49.499	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	253	THR	0	-0.002	-0.004	52.184	0.003	0.003	0.000	0.000	0.000	0.000
225	A	254	ILE	0	0.004	0.012	50.817	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	255	GLU	-1	-0.793	-0.860	55.446	-0.032	-0.032	0.000	0.000	0.000	0.000
227	A	256	ASN	0	0.012	0.016	57.380	0.002	0.002	0.000	0.000	0.000	0.000
228	A	257	LYS	1	0.865	0.916	60.207	0.031	0.031	0.000	0.000	0.000	0.000
229	A	258	LYS	1	0.939	0.986	63.240	0.019	0.019	0.000	0.000	0.000	0.000
230	A	259	VAL	0	-0.034	-0.012	64.590	0.000	0.000	0.000	0.000	0.000	0.000
231	A	260	PRO	0	-0.016	0.011	66.015	0.000	0.000	0.000	0.000	0.000	0.000
232	A	261	THR	0	0.000	-0.015	69.047	0.001	0.001	0.000	0.000	0.000	0.000
233	A	262	PRO	0	-0.020	0.005	71.141	0.000	0.000	0.000	0.000	0.000	0.000
234	A	263	LYS	1	0.974	0.978	74.062	0.011	0.011	0.000	0.000	0.000	0.000
235	A	264	VAL	0	0.019	0.001	75.257	0.000	0.000	0.000	0.000	0.000	0.000
236	A	265	PRO	0	0.008	0.013	75.070	0.000	0.000	0.000	0.000	0.000	0.000
237	A	266	SER	0	0.003	0.015	78.154	0.001	0.001	0.000	0.000	0.000	0.000
238	A	267	ARG	1	0.985	0.985	80.033	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:30:SER)