FMO DATABASE

FMODB ID: VQY71

Calculation Name: 3HIQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HIQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q2QEH4

Base Structure: X-ray

Registration Date: 2023-09-23

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	259
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3473801.071687
FMO2-HF: Nuclear repulsion	3375343.93999
FMO2-HF: Total energy	-98457.131697
FMO2-MP2: Total energy	-98751.962001

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:-1:PHE)

Summations of interaction energy for fragment #1(A:-1:PHE)

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.
-7.966	-2.426	9.923	-4.056	-11.407	0.029

Interaction energy analysis for fragmet #1(A:-1:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / 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	1	VAL	0	-0.003	-0.003	3.748	-0.810	0.655	-0.023	-0.473	-0.969	0.002
4	A	2	ILE	0	0.007	0.015	6.007	0.285	0.285	0.000	0.000	0.000	0.000
5	A	3	ILE	0	-0.002	-0.008	8.633	0.039	0.039	0.000	0.000	0.000	0.000
6	A	4	TYR	0	-0.024	-0.028	11.260	0.042	0.042	0.000	0.000	0.000	0.000
7	A	5	GLU	-1	-0.818	-0.902	15.156	-0.108	-0.108	0.000	0.000	0.000	0.000
8	A	6	LEU	0	0.013	0.025	18.614	0.011	0.011	0.000	0.000	0.000	0.000
9	A	7	ASN	0	0.010	0.003	22.069	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	8	LEU	0	0.015	0.014	24.755	0.004	0.004	0.000	0.000	0.000	0.000
11	A	9	GLN	0	-0.012	-0.005	27.386	0.002	0.002	0.000	0.000	0.000	0.000
12	A	10	GLY	0	-0.001	-0.004	29.745	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	11	THR	0	-0.040	-0.025	27.177	0.001	0.001	0.000	0.000	0.000	0.000
14	A	12	THR	0	0.014	-0.011	29.470	0.003	0.003	0.000	0.000	0.000	0.000
15	A	13	LYS	1	0.883	0.920	29.135	0.014	0.014	0.000	0.000	0.000	0.000
16	A	14	ALA	0	0.042	0.027	28.600	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	15	GLN	0	0.043	0.039	25.873	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	16	TYR	0	-0.012	-0.020	24.368	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	17	SER	0	0.001	-0.026	24.157	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	18	THR	0	-0.072	-0.047	21.931	0.001	0.001	0.000	0.000	0.000	0.000
21	A	19	PHE	0	0.012	0.008	17.570	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	20	LEU	0	0.014	0.009	19.140	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	21	LYS	1	0.838	0.893	19.589	0.027	0.027	0.000	0.000	0.000	0.000
24	A	22	GLN	0	-0.013	0.000	16.484	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	23	LEU	0	0.018	0.020	14.864	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	24	ARG	1	0.756	0.855	14.890	0.026	0.026	0.000	0.000	0.000	0.000
27	A	25	ASP	-1	-0.811	-0.902	16.203	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	26	ASP	-1	-0.785	-0.846	10.115	-0.071	-0.071	0.000	0.000	0.000	0.000
29	A	27	ILE	0	-0.022	-0.009	11.053	0.031	0.031	0.000	0.000	0.000	0.000
30	A	28	LYS	1	0.844	0.926	12.789	0.030	0.030	0.000	0.000	0.000	0.000
31	A	29	ASP	-1	-0.807	-0.922	14.971	0.031	0.031	0.000	0.000	0.000	0.000
32	A	30	PRO	0	-0.089	-0.037	16.001	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	31	ASN	0	-0.030	-0.029	18.826	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	32	LEU	0	-0.046	-0.002	20.201	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	33	HIS	1	0.858	0.909	22.369	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	34	TYR	0	0.003	-0.020	22.202	0.001	0.001	0.000	0.000	0.000	0.000
37	A	35	GLY	0	0.080	0.054	27.211	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	36	GLY	0	-0.023	-0.013	30.293	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	37	THR	0	-0.005	0.001	28.791	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	38	ASN	0	0.005	-0.016	27.975	0.001	0.001	0.000	0.000	0.000	0.000
41	A	39	LEU	0	0.003	0.012	25.407	0.000	0.000	0.000	0.000	0.000	0.000
42	A	40	PRO	0	0.007	0.022	20.063	0.001	0.001	0.000	0.000	0.000	0.000
43	A	41	VAL	0	0.014	0.010	19.924	0.000	0.000	0.000	0.000	0.000	0.000
44	A	42	ILE	0	-0.006	0.007	14.419	0.004	0.004	0.000	0.000	0.000	0.000
45	A	43	LYS	1	0.961	0.990	12.494	-0.061	-0.061	0.000	0.000	0.000	0.000
46	A	44	ARG	1	0.833	0.945	13.966	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	45	PRO	0	0.021	-0.028	10.136	-0.036	-0.036	0.000	0.000	0.000	0.000
48	A	46	VAL	0	0.023	0.012	9.408	0.008	0.008	0.000	0.000	0.000	0.000
49	A	47	GLY	0	-0.039	0.020	6.700	-0.069	-0.069	0.000	0.000	0.000	0.000
50	A	48	PRO	0	-0.059	-0.018	2.678	-2.644	-1.755	7.323	-1.935	-6.277	0.022
51	A	49	PRO	0	0.076	0.023	2.286	-2.897	-1.080	2.483	-1.415	-2.885	0.006
52	A	50	LYS	1	0.839	0.919	3.366	-1.090	-0.967	0.063	0.257	-0.443	0.001
53	A	51	PHE	0	-0.026	-0.020	5.864	-0.172	-0.172	0.000	0.000	0.000	0.000
54	A	52	LEU	0	0.001	0.018	6.546	-0.090	-0.090	0.000	0.000	0.000	0.000
55	A	53	ARG	1	0.745	0.826	8.984	0.278	0.278	0.000	0.000	0.000	0.000
56	A	54	VAL	0	0.011	0.007	11.394	0.023	0.023	0.000	0.000	0.000	0.000
57	A	55	ASN	0	-0.014	0.005	15.115	-0.018	-0.018	0.000	0.000	0.000	0.000
58	A	56	LEU	0	0.046	0.017	17.636	0.010	0.010	0.000	0.000	0.000	0.000
59	A	57	LYS	1	0.841	0.899	20.554	0.076	0.076	0.000	0.000	0.000	0.000
60	A	58	ALA	0	0.057	0.023	23.720	0.004	0.004	0.000	0.000	0.000	0.000
61	A	59	SER	0	0.012	0.020	27.177	0.000	0.000	0.000	0.000	0.000	0.000
62	A	60	THR	0	0.044	0.019	29.187	0.000	0.000	0.000	0.000	0.000	0.000
63	A	61	GLY	0	0.014	0.004	25.303	0.000	0.000	0.000	0.000	0.000	0.000
64	A	62	THR	0	-0.021	0.007	19.292	0.006	0.006	0.000	0.000	0.000	0.000
65	A	63	VAL	0	0.013	0.019	20.727	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	64	SER	0	-0.016	-0.032	15.347	0.004	0.004	0.000	0.000	0.000	0.000
67	A	65	LEU	0	-0.015	0.007	15.663	0.008	0.008	0.000	0.000	0.000	0.000
68	A	66	ALA	0	0.002	0.012	11.269	-0.038	-0.038	0.000	0.000	0.000	0.000
69	A	67	VAL	0	0.017	0.010	11.573	0.038	0.038	0.000	0.000	0.000	0.000
70	A	68	GLN	0	0.013	-0.015	10.512	0.003	0.003	0.000	0.000	0.000	0.000
71	A	69	ARG	1	0.839	0.896	6.991	-0.315	-0.315	0.000	0.000	0.000	0.000
72	A	70	SER	0	-0.027	-0.010	11.248	-0.023	-0.023	0.000	0.000	0.000	0.000
73	A	71	ASN	0	0.036	-0.014	13.295	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	72	LEU	0	0.037	0.028	14.818	-0.019	-0.019	0.000	0.000	0.000	0.000
75	A	73	ALA	0	-0.010	0.017	15.462	-0.017	-0.017	0.000	0.000	0.000	0.000
76	A	74	VAL	0	0.012	0.015	14.798	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	75	ALA	0	0.004	0.002	13.047	0.006	0.006	0.000	0.000	0.000	0.000
78	A	76	ALA	0	-0.008	-0.019	14.351	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	77	TYR	0	-0.042	-0.045	15.995	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	78	LEU	0	-0.026	-0.001	15.328	0.001	0.001	0.000	0.000	0.000	0.000
81	A	79	ALA	0	0.048	0.007	18.084	0.005	0.005	0.000	0.000	0.000	0.000
82	A	80	LYS	1	0.857	0.930	21.602	0.048	0.048	0.000	0.000	0.000	0.000
83	A	81	ASN	0	0.089	0.042	24.157	0.004	0.004	0.000	0.000	0.000	0.000
84	A	82	ASN	0	0.009	-0.004	26.820	0.002	0.002	0.000	0.000	0.000	0.000
85	A	83	ASN	0	-0.019	-0.006	28.691	0.002	0.002	0.000	0.000	0.000	0.000
86	A	84	LYS	1	0.852	0.918	27.154	0.029	0.029	0.000	0.000	0.000	0.000
87	A	85	GLN	0	0.030	0.021	23.943	0.000	0.000	0.000	0.000	0.000	0.000
88	A	86	PHE	0	0.009	0.004	19.073	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	87	ARG	1	0.858	0.939	20.064	0.055	0.055	0.000	0.000	0.000	0.000
90	A	88	ALA	0	0.002	0.005	15.869	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	89	TYR	0	0.024	0.006	17.901	0.012	0.012	0.000	0.000	0.000	0.000
92	A	90	TYR	0	0.016	-0.001	15.476	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	91	PHE	0	0.010	0.015	17.458	0.008	0.008	0.000	0.000	0.000	0.000
94	A	92	LYS	1	0.844	0.907	18.572	0.036	0.036	0.000	0.000	0.000	0.000
95	A	93	GLY	0	-0.007	0.000	19.355	0.005	0.005	0.000	0.000	0.000	0.000
96	A	94	PHE	0	-0.008	0.001	12.341	0.003	0.003	0.000	0.000	0.000	0.000
97	A	95	GLN	0	-0.013	-0.007	12.289	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	96	ILE	0	-0.022	-0.018	9.300	0.027	0.027	0.000	0.000	0.000	0.000
99	A	97	THR	0	0.032	0.017	7.654	-0.019	-0.019	0.000	0.000	0.000	0.000
100	A	98	THR	0	0.067	0.002	10.141	-0.035	-0.035	0.000	0.000	0.000	0.000
101	A	99	ASN	0	0.011	-0.006	7.395	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	100	GLN	0	-0.009	-0.001	4.781	-0.245	-0.140	-0.001	-0.007	-0.097	0.000
103	A	101	LEU	0	0.043	0.030	6.953	-0.113	-0.113	0.000	0.000	0.000	0.000
104	A	102	ASN	0	0.046	0.038	8.916	0.003	0.003	0.000	0.000	0.000	0.000
105	A	103	ASN	0	-0.059	-0.035	2.815	-0.093	1.048	0.078	-0.483	-0.736	-0.002
106	A	104	LEU	0	-0.048	-0.017	6.754	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	105	PHE	0	-0.009	-0.031	8.868	0.082	0.082	0.000	0.000	0.000	0.000
108	A	106	PRO	0	0.047	0.044	10.340	0.050	0.050	0.000	0.000	0.000	0.000
109	A	107	GLU	-1	-0.778	-0.866	12.254	-0.137	-0.137	0.000	0.000	0.000	0.000
110	A	108	ALA	0	-0.058	-0.028	14.665	0.026	0.026	0.000	0.000	0.000	0.000
111	A	109	THR	0	0.019	0.015	12.489	-0.024	-0.024	0.000	0.000	0.000	0.000
112	A	110	GLY	0	0.011	0.003	13.747	0.029	0.029	0.000	0.000	0.000	0.000
113	A	111	VAL	0	0.049	0.005	15.697	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	112	SER	0	-0.009	0.005	18.162	0.002	0.002	0.000	0.000	0.000	0.000
115	A	113	ASN	0	-0.067	-0.033	17.754	0.011	0.011	0.000	0.000	0.000	0.000
116	A	114	GLN	0	0.014	0.014	13.152	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	115	GLN	0	0.015	0.013	18.300	0.009	0.009	0.000	0.000	0.000	0.000
118	A	116	GLU	-1	-0.816	-0.879	19.365	-0.054	-0.054	0.000	0.000	0.000	0.000
119	A	117	LEU	0	-0.041	-0.016	20.471	0.006	0.006	0.000	0.000	0.000	0.000
120	A	118	GLY	0	0.016	0.001	23.009	0.001	0.001	0.000	0.000	0.000	0.000
121	A	119	TYR	0	0.004	-0.035	24.697	0.003	0.003	0.000	0.000	0.000	0.000
122	A	120	GLY	0	0.033	0.002	22.132	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	121	GLU	-1	-0.903	-0.967	18.567	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	122	SER	0	-0.030	-0.012	21.808	0.002	0.002	0.000	0.000	0.000	0.000
125	A	123	TYR	0	0.060	-0.017	24.748	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	124	PRO	0	-0.027	-0.016	27.588	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	125	GLN	0	0.021	0.025	26.058	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	126	ILE	0	0.049	0.031	23.359	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	127	GLN	0	0.021	0.002	27.672	0.000	0.000	0.000	0.000	0.000	0.000
130	A	128	ASN	0	-0.086	-0.029	31.008	0.000	0.000	0.000	0.000	0.000	0.000
131	A	129	ALA	0	0.034	0.024	28.852	0.000	0.000	0.000	0.000	0.000	0.000
132	A	130	ALA	0	-0.036	-0.026	30.466	0.000	0.000	0.000	0.000	0.000	0.000
133	A	131	GLY	0	-0.033	-0.001	32.174	0.001	0.001	0.000	0.000	0.000	0.000
134	A	132	VAL	0	-0.044	-0.018	33.473	0.001	0.001	0.000	0.000	0.000	0.000
135	A	133	THR	0	0.005	-0.032	33.410	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	134	ARG	1	0.916	0.935	28.856	0.014	0.014	0.000	0.000	0.000	0.000
137	A	135	GLN	0	0.000	-0.001	32.540	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	136	GLN	0	0.027	0.020	35.816	0.000	0.000	0.000	0.000	0.000	0.000
139	A	137	ALA	0	0.010	0.026	32.536	0.000	0.000	0.000	0.000	0.000	0.000
140	A	138	GLY	0	-0.018	-0.013	34.071	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	139	LEU	0	-0.044	-0.031	28.457	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	140	GLY	0	0.060	0.003	30.431	0.002	0.002	0.000	0.000	0.000	0.000
143	A	141	ILE	0	0.007	0.009	27.773	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	142	LYS	1	0.833	0.905	30.096	0.017	0.017	0.000	0.000	0.000	0.000
145	A	143	LYS	1	0.842	0.925	32.216	0.018	0.018	0.000	0.000	0.000	0.000
146	A	144	LEU	0	0.002	0.006	24.436	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	145	ALA	0	0.014	-0.004	28.416	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	146	GLU	-1	-0.870	-0.919	29.400	-0.025	-0.025	0.000	0.000	0.000	0.000
149	A	147	SER	0	-0.031	-0.026	28.723	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	148	MET	0	-0.004	0.007	24.406	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	149	THR	0	-0.046	-0.037	27.651	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	150	LYS	1	0.854	0.927	30.229	0.026	0.026	0.000	0.000	0.000	0.000
153	A	151	VAL	0	0.004	0.000	24.613	0.000	0.000	0.000	0.000	0.000	0.000
154	A	152	ASN	0	-0.082	-0.036	25.529	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	153	GLY	0	-0.012	-0.004	26.108	0.004	0.004	0.000	0.000	0.000	0.000
156	A	154	VAL	0	-0.014	0.003	27.722	0.006	0.006	0.000	0.000	0.000	0.000
157	A	155	ALA	0	-0.003	-0.007	28.720	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	156	ARG	1	0.731	0.830	25.640	0.041	0.041	0.000	0.000	0.000	0.000
159	A	157	VAL	0	0.036	0.018	29.045	0.002	0.002	0.000	0.000	0.000	0.000
160	A	158	GLU	-1	-0.839	-0.894	28.522	-0.033	-0.033	0.000	0.000	0.000	0.000
161	A	159	LYS	1	0.936	0.959	29.456	0.021	0.021	0.000	0.000	0.000	0.000
162	A	160	ASP	-1	-0.820	-0.912	31.197	-0.025	-0.025	0.000	0.000	0.000	0.000
163	A	161	GLU	-1	-0.707	-0.802	24.713	-0.050	-0.050	0.000	0.000	0.000	0.000
164	A	162	ALA	0	0.013	0.014	26.435	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	163	LEU	0	0.014	0.011	27.782	0.001	0.001	0.000	0.000	0.000	0.000
166	A	164	PHE	0	0.025	0.001	22.026	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	165	LEU	0	-0.039	-0.030	21.301	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	166	LEU	0	-0.020	-0.011	24.217	0.001	0.001	0.000	0.000	0.000	0.000
169	A	167	ILE	0	0.027	0.023	26.647	0.001	0.001	0.000	0.000	0.000	0.000
170	A	168	VAL	0	0.000	0.004	21.323	0.001	0.001	0.000	0.000	0.000	0.000
171	A	169	VAL	0	-0.022	-0.017	20.717	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	170	GLN	0	-0.021	-0.037	22.255	0.003	0.003	0.000	0.000	0.000	0.000
173	A	171	MET	0	-0.036	0.004	24.633	0.003	0.003	0.000	0.000	0.000	0.000
174	A	172	VAL	0	-0.004	0.011	18.268	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	173	GLY	0	0.050	0.021	19.290	0.004	0.004	0.000	0.000	0.000	0.000
176	A	174	GLU	-1	-0.805	-0.872	20.206	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	175	ALA	0	0.012	0.009	23.573	0.003	0.003	0.000	0.000	0.000	0.000
178	A	176	ALA	0	0.005	0.012	19.102	0.001	0.001	0.000	0.000	0.000	0.000
179	A	177	ARG	1	0.836	0.912	18.848	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	178	PHE	0	-0.016	0.009	22.356	0.003	0.003	0.000	0.000	0.000	0.000
181	A	179	LYS	1	0.926	0.941	25.939	0.012	0.012	0.000	0.000	0.000	0.000
182	A	180	TYR	0	0.030	0.021	27.633	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	181	ILE	0	-0.015	-0.006	26.873	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	182	GLU	-1	-0.708	-0.819	25.743	-0.020	-0.020	0.000	0.000	0.000	0.000
185	A	183	ASN	0	-0.019	-0.043	28.029	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	184	LEU	0	0.027	0.032	31.434	0.000	0.000	0.000	0.000	0.000	0.000
187	A	185	VAL	0	0.027	0.018	28.990	0.000	0.000	0.000	0.000	0.000	0.000
188	A	186	LEU	0	-0.084	-0.044	29.110	0.000	0.000	0.000	0.000	0.000	0.000
189	A	187	ASN	0	-0.067	-0.041	32.529	0.001	0.001	0.000	0.000	0.000	0.000
190	A	188	ASN	0	-0.077	-0.034	35.036	0.001	0.001	0.000	0.000	0.000	0.000
191	A	189	PHE	0	-0.006	0.005	29.992	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	190	ASP	-1	-0.815	-0.915	35.111	-0.017	-0.017	0.000	0.000	0.000	0.000
193	A	191	THR	0	0.017	0.019	37.809	0.000	0.000	0.000	0.000	0.000	0.000
194	A	192	ALA	0	0.017	-0.004	38.732	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	193	LYS	1	0.910	0.932	39.335	0.013	0.013	0.000	0.000	0.000	0.000
196	A	194	GLU	-1	-0.800	-0.851	33.920	-0.023	-0.023	0.000	0.000	0.000	0.000
197	A	195	VAL	0	-0.008	-0.002	33.453	0.001	0.001	0.000	0.000	0.000	0.000
198	A	196	GLU	-1	-0.785	-0.846	35.372	-0.016	-0.016	0.000	0.000	0.000	0.000
199	A	197	PRO	0	0.022	0.004	37.899	0.001	0.001	0.000	0.000	0.000	0.000
200	A	198	VAL	0	-0.031	-0.024	32.193	0.000	0.000	0.000	0.000	0.000	0.000
201	A	199	PRO	0	0.024	0.014	35.136	0.001	0.001	0.000	0.000	0.000	0.000
202	A	200	ASP	-1	-0.784	-0.909	35.563	-0.010	-0.010	0.000	0.000	0.000	0.000
203	A	201	ARG	1	0.921	0.964	35.666	0.007	0.007	0.000	0.000	0.000	0.000
204	A	202	VAL	0	0.006	0.020	30.394	0.001	0.001	0.000	0.000	0.000	0.000
205	A	203	ILE	0	-0.019	-0.003	31.252	0.000	0.000	0.000	0.000	0.000	0.000
206	A	204	ILE	0	-0.024	-0.015	31.737	0.001	0.001	0.000	0.000	0.000	0.000
207	A	205	LEU	0	0.015	0.018	29.407	0.001	0.001	0.000	0.000	0.000	0.000
208	A	206	GLU	-1	-0.774	-0.857	27.081	-0.013	-0.013	0.000	0.000	0.000	0.000
209	A	207	ASN	0	-0.110	-0.040	26.859	0.001	0.001	0.000	0.000	0.000	0.000
210	A	208	ASN	0	-0.060	-0.062	28.713	0.001	0.001	0.000	0.000	0.000	0.000
211	A	209	TRP	0	0.016	0.024	18.474	0.003	0.003	0.000	0.000	0.000	0.000
212	A	210	GLY	0	0.059	0.022	24.372	0.002	0.002	0.000	0.000	0.000	0.000
213	A	211	LEU	0	-0.031	-0.023	25.219	0.001	0.001	0.000	0.000	0.000	0.000
214	A	212	LEU	0	0.074	0.031	28.228	0.000	0.000	0.000	0.000	0.000	0.000
215	A	213	SER	0	-0.008	-0.014	24.190	0.001	0.001	0.000	0.000	0.000	0.000
216	A	214	ARG	1	0.878	0.944	26.094	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	215	ALA	0	0.031	0.019	27.929	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	216	ALA	0	0.025	0.012	27.802	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	217	LYS	1	0.813	0.895	24.591	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	218	THR	0	-0.031	-0.011	28.750	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	219	ALA	0	-0.025	0.010	32.040	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	220	ASN	0	-0.026	-0.024	33.889	0.000	0.000	0.000	0.000	0.000	0.000
223	A	221	ASN	0	0.010	-0.003	34.880	0.000	0.000	0.000	0.000	0.000	0.000
224	A	222	GLY	0	0.003	0.006	33.456	0.000	0.000	0.000	0.000	0.000	0.000
225	A	223	VAL	0	0.014	0.015	34.455	0.000	0.000	0.000	0.000	0.000	0.000
226	A	224	PHE	0	-0.016	-0.018	31.691	0.000	0.000	0.000	0.000	0.000	0.000
227	A	225	GLN	0	0.017	0.016	36.200	0.000	0.000	0.000	0.000	0.000	0.000
228	A	226	THR	0	-0.036	-0.022	37.755	0.000	0.000	0.000	0.000	0.000	0.000
229	A	227	PRO	0	-0.001	-0.006	37.974	0.000	0.000	0.000	0.000	0.000	0.000
230	A	228	LEU	0	-0.021	0.002	33.572	0.000	0.000	0.000	0.000	0.000	0.000
231	A	229	VAL	0	-0.009	0.005	37.794	0.000	0.000	0.000	0.000	0.000	0.000
232	A	230	LEU	0	-0.035	-0.007	33.230	0.000	0.000	0.000	0.000	0.000	0.000
233	A	231	THR	0	0.077	0.029	35.460	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	232	SER	0	0.037	-0.001	32.730	0.000	0.000	0.000	0.000	0.000	0.000
235	A	233	TYR	0	0.031	0.016	29.578	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	234	ALA	0	-0.032	-0.015	33.564	0.000	0.000	0.000	0.000	0.000	0.000
237	A	235	VAL	0	-0.014	-0.005	35.598	0.000	0.000	0.000	0.000	0.000	0.000
238	A	236	PRO	0	0.011	0.011	38.312	0.001	0.001	0.000	0.000	0.000	0.000
239	A	237	GLY	0	0.011	-0.001	40.637	0.000	0.000	0.000	0.000	0.000	0.000
240	A	238	VAL	0	-0.021	0.009	40.221	0.000	0.000	0.000	0.000	0.000	0.000
241	A	239	GLU	-1	-0.902	-0.971	39.726	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	240	TRP	0	-0.035	-0.035	34.195	0.000	0.000	0.000	0.000	0.000	0.000
243	A	241	ARG	1	0.938	0.974	38.321	0.005	0.005	0.000	0.000	0.000	0.000
244	A	242	VAL	0	-0.021	0.014	34.893	0.000	0.000	0.000	0.000	0.000	0.000
245	A	243	THR	0	-0.053	-0.046	38.344	0.000	0.000	0.000	0.000	0.000	0.000
246	A	244	THR	0	-0.039	-0.039	36.517	0.000	0.000	0.000	0.000	0.000	0.000
247	A	245	VAL	0	-0.013	-0.010	30.055	0.000	0.000	0.000	0.000	0.000	0.000
248	A	246	ALA	0	0.004	-0.005	32.390	0.000	0.000	0.000	0.000	0.000	0.000
249	A	247	GLU	-1	-0.740	-0.851	33.944	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	248	VAL	0	-0.019	-0.016	30.997	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	249	GLU	-1	-0.888	-0.927	30.705	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	250	ILE	0	0.026	0.011	25.128	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	251	GLY	0	-0.045	-0.022	23.806	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	252	ILE	0	-0.059	-0.040	17.606	0.000	0.000	0.000	0.000	0.000	0.000
255	A	253	PHE	0	0.018	0.023	21.945	0.001	0.001	0.000	0.000	0.000	0.000
256	A	254	LEU	0	0.043	0.015	18.438	0.007	0.007	0.000	0.000	0.000	0.000
257	A	255	ASN	0	0.017	0.018	17.779	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	256	VAL	0	-0.010	-0.016	19.723	0.004	0.004	0.000	0.000	0.000	0.000
259	A	257	ASP	-1	-0.825	-0.869	20.423	0.015	0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-1:PHE)