FMO DATABASE

FMODB ID: 3998L

Calculation Name: 4YPV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4YPV

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-21

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	313
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4536071.904916
FMO2-HF: Nuclear repulsion	4419760.777449
FMO2-HF: Total energy	-116311.127467
FMO2-MP2: Total energy	-116653.049785

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.
-3.172	-0.86	0.161	-0.757	-1.716	0.003

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 : -0.010 / 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	MET	0	0.064	0.025	3.820	-2.121	-0.770	-0.003	-0.497	-0.851	0.003
4	A	2	ALA	0	-0.045	-0.011	2.785	-0.124	0.726	0.163	-0.228	-0.785	0.000
5	A	3	LEU	0	-0.032	-0.003	4.358	0.303	0.414	0.001	-0.032	-0.080	0.000
6	A	4	ASP	-1	-0.817	-0.919	7.902	0.138	0.138	0.000	0.000	0.000	0.000
7	A	5	PRO	0	0.000	-0.005	9.199	-0.015	-0.015	0.000	0.000	0.000	0.000
8	A	6	GLN	0	0.041	0.020	11.494	-0.019	-0.019	0.000	0.000	0.000	0.000
9	A	7	ALA	0	0.014	0.011	12.413	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	8	LYS	1	0.888	0.939	10.821	0.057	0.057	0.000	0.000	0.000	0.000
11	A	9	GLY	0	0.015	0.013	13.438	0.009	0.009	0.000	0.000	0.000	0.000
12	A	10	LEU	0	-0.006	0.001	16.538	0.000	0.000	0.000	0.000	0.000	0.000
13	A	11	LEU	0	-0.004	-0.014	14.193	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	12	ASP	-1	-0.871	-0.933	15.985	-0.037	-0.037	0.000	0.000	0.000	0.000
15	A	13	ALA	0	-0.037	-0.021	18.556	0.007	0.007	0.000	0.000	0.000	0.000
16	A	14	MET	0	-0.072	-0.040	20.195	0.002	0.002	0.000	0.000	0.000	0.000
17	A	15	ALA	0	-0.014	0.006	20.280	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	16	ALA	0	-0.055	-0.019	22.333	0.005	0.005	0.000	0.000	0.000	0.000
19	A	17	ASN	0	-0.054	-0.028	24.766	0.006	0.006	0.000	0.000	0.000	0.000
20	A	18	PRO	0	0.017	0.002	27.376	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	19	ALA	0	-0.054	-0.012	30.245	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	20	PRO	0	0.014	0.002	29.924	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	21	ARG	1	0.975	0.983	25.035	0.129	0.129	0.000	0.000	0.000	0.000
24	A	22	ILE	0	0.065	0.013	26.926	0.004	0.004	0.000	0.000	0.000	0.000
25	A	23	ILE	0	-0.051	-0.026	26.347	0.004	0.004	0.000	0.000	0.000	0.000
26	A	24	ASP	-1	-0.880	-0.925	30.010	-0.097	-0.097	0.000	0.000	0.000	0.000
27	A	25	LEU	0	-0.087	-0.031	32.397	0.008	0.008	0.000	0.000	0.000	0.000
28	A	26	PRO	0	0.010	0.002	34.830	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	27	VAL	0	0.068	0.013	35.597	0.000	0.000	0.000	0.000	0.000	0.000
30	A	28	LYS	1	0.819	0.935	36.357	0.040	0.040	0.000	0.000	0.000	0.000
31	A	29	GLU	-1	-0.814	-0.935	35.999	-0.048	-0.048	0.000	0.000	0.000	0.000
32	A	30	ALA	0	-0.002	0.018	32.266	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	31	ARG	1	0.735	0.824	32.237	0.063	0.063	0.000	0.000	0.000	0.000
34	A	32	GLU	-1	-0.857	-0.924	33.680	-0.040	-0.040	0.000	0.000	0.000	0.000
35	A	33	MET	0	-0.026	0.003	29.606	0.000	0.000	0.000	0.000	0.000	0.000
36	A	34	TYR	0	0.001	-0.007	25.967	0.001	0.001	0.000	0.000	0.000	0.000
37	A	35	ARG	1	0.894	0.931	29.758	0.045	0.045	0.000	0.000	0.000	0.000
38	A	36	GLY	0	-0.026	-0.001	31.910	0.003	0.003	0.000	0.000	0.000	0.000
39	A	37	ILE	0	0.007	-0.005	25.398	0.003	0.003	0.000	0.000	0.000	0.000
40	A	38	ALA	0	-0.007	-0.009	27.485	0.002	0.002	0.000	0.000	0.000	0.000
41	A	39	ALA	0	-0.039	-0.019	28.561	0.003	0.003	0.000	0.000	0.000	0.000
42	A	40	GLN	0	-0.043	-0.007	27.440	0.001	0.001	0.000	0.000	0.000	0.000
43	A	41	LEU	0	-0.011	-0.008	22.505	0.005	0.005	0.000	0.000	0.000	0.000
44	A	42	ASP	-1	-0.772	-0.897	24.541	-0.060	-0.060	0.000	0.000	0.000	0.000
45	A	43	LEU	0	-0.095	-0.045	26.327	0.009	0.009	0.000	0.000	0.000	0.000
46	A	44	GLN	0	0.019	0.003	28.679	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	45	ASP	-1	-0.951	-0.974	32.323	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	46	LEU	0	-0.005	0.009	29.628	0.003	0.003	0.000	0.000	0.000	0.000
49	A	47	PRO	0	0.001	0.015	34.073	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	48	ILE	0	-0.024	-0.016	36.144	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	49	GLY	0	-0.006	0.001	38.576	0.002	0.002	0.000	0.000	0.000	0.000
52	A	50	LYS	1	0.899	0.946	41.297	0.024	0.024	0.000	0.000	0.000	0.000
53	A	51	THR	0	0.052	0.019	40.389	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	52	GLU	-1	-1.004	-0.996	42.183	-0.025	-0.025	0.000	0.000	0.000	0.000
55	A	53	ASP	-1	-0.782	-0.849	42.423	-0.037	-0.037	0.000	0.000	0.000	0.000
56	A	54	ARG	1	0.835	0.916	44.643	0.033	0.033	0.000	0.000	0.000	0.000
57	A	55	LYS	1	0.964	0.985	45.310	0.033	0.033	0.000	0.000	0.000	0.000
58	A	56	ILE	0	-0.025	-0.001	43.481	0.002	0.002	0.000	0.000	0.000	0.000
59	A	57	PRO	0	0.036	0.006	47.528	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	58	GLY	0	0.058	0.032	46.445	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	59	PRO	0	-0.058	-0.034	44.929	0.002	0.002	0.000	0.000	0.000	0.000
62	A	60	ALA	0	-0.008	-0.009	46.322	0.001	0.001	0.000	0.000	0.000	0.000
63	A	61	GLY	0	-0.002	0.009	48.236	0.001	0.001	0.000	0.000	0.000	0.000
64	A	62	ASP	-1	-0.972	-0.979	47.705	-0.036	-0.036	0.000	0.000	0.000	0.000
65	A	63	ILE	0	-0.012	0.000	41.899	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	64	PRO	0	-0.040	-0.023	42.154	0.003	0.003	0.000	0.000	0.000	0.000
67	A	65	VAL	0	-0.016	0.000	40.622	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	66	ARG	1	0.768	0.840	37.740	0.040	0.040	0.000	0.000	0.000	0.000
69	A	67	ILE	0	-0.025	-0.013	39.278	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	68	TYR	0	-0.034	-0.044	36.020	0.002	0.002	0.000	0.000	0.000	0.000
71	A	69	THR	0	-0.054	-0.036	39.367	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	70	PRO	0	0.072	0.028	37.192	0.002	0.002	0.000	0.000	0.000	0.000
73	A	71	VAL	0	0.022	0.000	37.778	0.002	0.002	0.000	0.000	0.000	0.000
74	A	72	ALA	0	-0.053	-0.022	39.799	0.000	0.000	0.000	0.000	0.000	0.000
75	A	73	ALA	0	-0.006	0.015	41.290	0.000	0.000	0.000	0.000	0.000	0.000
76	A	74	GLY	0	0.016	0.004	42.604	0.001	0.001	0.000	0.000	0.000	0.000
77	A	75	GLY	0	-0.009	-0.016	45.711	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	76	ALA	0	-0.054	-0.019	45.302	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	77	ALA	0	0.014	0.012	45.354	0.000	0.000	0.000	0.000	0.000	0.000
80	A	78	LEU	0	-0.027	-0.009	40.213	0.000	0.000	0.000	0.000	0.000	0.000
81	A	79	PRO	0	0.037	0.016	37.086	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	80	VAL	0	-0.004	0.006	38.127	0.001	0.001	0.000	0.000	0.000	0.000
83	A	81	LEU	0	0.009	0.007	30.754	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	82	VAL	0	-0.017	-0.012	35.186	0.002	0.002	0.000	0.000	0.000	0.000
85	A	83	TYR	0	-0.054	-0.050	27.336	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	84	PHE	0	0.024	-0.012	31.541	0.004	0.004	0.000	0.000	0.000	0.000
87	A	85	HIS	1	0.897	0.952	29.951	0.072	0.072	0.000	0.000	0.000	0.000
88	A	86	GLY	0	0.054	0.043	27.055	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	87	GLY	0	0.034	0.023	27.298	0.008	0.008	0.000	0.000	0.000	0.000
90	A	88	GLY	0	0.044	0.007	27.724	0.004	0.004	0.000	0.000	0.000	0.000
91	A	89	TRP	0	-0.005	-0.009	28.438	0.000	0.000	0.000	0.000	0.000	0.000
92	A	90	VAL	0	-0.023	0.009	31.753	0.006	0.006	0.000	0.000	0.000	0.000
93	A	91	ILE	0	0.015	0.007	28.306	0.008	0.008	0.000	0.000	0.000	0.000
94	A	92	GLY	0	0.030	0.004	31.492	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	93	ASP	-1	-0.819	-0.907	32.208	-0.051	-0.051	0.000	0.000	0.000	0.000
96	A	94	LEU	0	-0.001	-0.006	33.960	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	95	GLU	-1	-0.858	-0.916	35.297	-0.036	-0.036	0.000	0.000	0.000	0.000
98	A	96	THR	0	-0.048	-0.050	30.239	0.001	0.001	0.000	0.000	0.000	0.000
99	A	97	HIS	0	0.012	0.023	27.030	0.005	0.005	0.000	0.000	0.000	0.000
100	A	98	ASP	-1	-0.753	-0.838	30.779	-0.036	-0.036	0.000	0.000	0.000	0.000
101	A	99	ALA	0	0.050	0.031	29.555	0.002	0.002	0.000	0.000	0.000	0.000
102	A	100	LEU	0	0.038	0.027	25.756	0.003	0.003	0.000	0.000	0.000	0.000
103	A	101	CYS	0	-0.028	-0.010	28.983	0.000	0.000	0.000	0.000	0.000	0.000
104	A	102	ARG	1	0.848	0.906	32.199	0.029	0.029	0.000	0.000	0.000	0.000
105	A	103	SER	0	-0.019	-0.014	28.092	0.004	0.004	0.000	0.000	0.000	0.000
106	A	104	PHE	0	0.020	0.003	25.799	0.002	0.002	0.000	0.000	0.000	0.000
107	A	105	ALA	0	0.000	0.010	30.601	0.002	0.002	0.000	0.000	0.000	0.000
108	A	106	ASN	0	-0.015	-0.033	32.787	0.003	0.003	0.000	0.000	0.000	0.000
109	A	107	GLU	-1	-0.851	-0.903	28.175	-0.021	-0.021	0.000	0.000	0.000	0.000
110	A	108	ALA	0	-0.008	-0.008	30.688	0.001	0.001	0.000	0.000	0.000	0.000
111	A	109	GLY	0	-0.075	-0.023	32.068	0.001	0.001	0.000	0.000	0.000	0.000
112	A	110	CYS	0	-0.034	-0.006	34.437	0.000	0.000	0.000	0.000	0.000	0.000
113	A	111	LYS	1	0.912	0.945	36.756	0.030	0.030	0.000	0.000	0.000	0.000
114	A	112	VAL	0	-0.025	-0.002	33.928	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	113	VAL	0	-0.004	-0.002	36.793	0.003	0.003	0.000	0.000	0.000	0.000
116	A	114	ALA	0	0.003	0.012	35.338	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	115	VAL	0	-0.003	-0.016	36.009	0.003	0.003	0.000	0.000	0.000	0.000
118	A	116	ASP	-1	-0.940	-0.973	36.497	-0.057	-0.057	0.000	0.000	0.000	0.000
119	A	117	TYR	0	-0.102	-0.068	31.729	0.001	0.001	0.000	0.000	0.000	0.000
120	A	118	ARG	1	0.824	0.885	38.352	0.055	0.055	0.000	0.000	0.000	0.000
121	A	119	LEU	0	-0.039	-0.004	34.575	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	120	ALA	0	0.008	0.031	35.612	0.003	0.003	0.000	0.000	0.000	0.000
123	A	121	PRO	0	-0.010	-0.031	36.726	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	122	GLU	-1	-0.852	-0.904	38.941	-0.059	-0.059	0.000	0.000	0.000	0.000
125	A	123	HIS	0	-0.014	-0.019	40.566	0.002	0.002	0.000	0.000	0.000	0.000
126	A	124	ARG	1	0.885	0.944	38.388	0.072	0.072	0.000	0.000	0.000	0.000
127	A	125	PHE	0	-0.022	0.013	35.870	0.003	0.003	0.000	0.000	0.000	0.000
128	A	126	PRO	0	-0.047	-0.024	38.297	0.002	0.002	0.000	0.000	0.000	0.000
129	A	127	ALA	0	0.027	0.003	39.377	0.001	0.001	0.000	0.000	0.000	0.000
130	A	128	ALA	0	0.048	0.026	35.515	0.002	0.002	0.000	0.000	0.000	0.000
131	A	129	ALA	0	0.048	0.011	36.314	0.001	0.001	0.000	0.000	0.000	0.000
132	A	130	GLU	-1	-0.911	-0.953	37.535	-0.057	-0.057	0.000	0.000	0.000	0.000
133	A	131	ASP	-1	-0.763	-0.876	39.816	-0.053	-0.053	0.000	0.000	0.000	0.000
134	A	132	CYS	0	-0.045	-0.010	35.987	0.002	0.002	0.000	0.000	0.000	0.000
135	A	133	LEU	0	0.014	0.006	38.228	0.002	0.002	0.000	0.000	0.000	0.000
136	A	134	ALA	0	-0.030	-0.020	40.064	0.003	0.003	0.000	0.000	0.000	0.000
137	A	135	ALA	0	0.045	0.021	39.728	0.003	0.003	0.000	0.000	0.000	0.000
138	A	136	VAL	0	0.002	0.004	37.549	0.002	0.002	0.000	0.000	0.000	0.000
139	A	137	LYS	1	0.944	0.970	40.677	0.050	0.050	0.000	0.000	0.000	0.000
140	A	138	TRP	0	0.015	0.015	44.140	0.002	0.002	0.000	0.000	0.000	0.000
141	A	139	VAL	0	0.016	0.000	40.843	0.003	0.003	0.000	0.000	0.000	0.000
142	A	140	GLU	-1	-0.868	-0.944	43.539	-0.043	-0.043	0.000	0.000	0.000	0.000
143	A	141	THR	0	-0.065	-0.029	44.931	0.002	0.002	0.000	0.000	0.000	0.000
144	A	142	ASN	0	-0.057	-0.031	47.522	0.003	0.003	0.000	0.000	0.000	0.000
145	A	143	ALA	0	0.024	0.025	45.906	0.001	0.001	0.000	0.000	0.000	0.000
146	A	144	SER	0	-0.003	-0.026	47.010	0.001	0.001	0.000	0.000	0.000	0.000
147	A	145	GLU	-1	-0.908	-0.929	50.059	-0.027	-0.027	0.000	0.000	0.000	0.000
148	A	146	ILE	0	-0.007	0.002	43.555	0.001	0.001	0.000	0.000	0.000	0.000
149	A	147	GLY	0	-0.003	0.010	45.618	0.000	0.000	0.000	0.000	0.000	0.000
150	A	148	VAL	0	-0.026	-0.017	42.144	0.000	0.000	0.000	0.000	0.000	0.000
151	A	149	ASP	-1	-0.809	-0.911	42.358	-0.033	-0.033	0.000	0.000	0.000	0.000
152	A	150	ALA	0	0.041	0.009	42.399	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	151	ASN	0	-0.095	-0.045	42.819	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	152	ARG	1	0.755	0.865	38.674	0.034	0.034	0.000	0.000	0.000	0.000
155	A	153	ILE	0	0.052	0.043	37.806	0.001	0.001	0.000	0.000	0.000	0.000
156	A	154	ALA	0	-0.026	0.001	32.693	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	155	VAL	0	-0.006	0.008	31.854	0.002	0.002	0.000	0.000	0.000	0.000
158	A	156	ALA	0	0.033	0.002	28.502	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	157	GLY	0	0.042	0.024	27.782	0.006	0.006	0.000	0.000	0.000	0.000
160	A	158	ASP	-1	-0.764	-0.854	23.955	-0.115	-0.115	0.000	0.000	0.000	0.000
161	A	159	SER	0	0.021	-0.026	23.264	0.008	0.008	0.000	0.000	0.000	0.000
162	A	160	ALA	0	-0.019	-0.010	24.452	0.002	0.002	0.000	0.000	0.000	0.000
163	A	161	GLY	0	0.065	0.036	27.776	0.006	0.006	0.000	0.000	0.000	0.000
164	A	162	GLY	0	-0.001	-0.001	25.980	0.006	0.006	0.000	0.000	0.000	0.000
165	A	163	ASN	0	-0.081	-0.057	27.066	0.009	0.009	0.000	0.000	0.000	0.000
166	A	164	LEU	0	0.007	0.002	28.527	0.005	0.005	0.000	0.000	0.000	0.000
167	A	165	ALA	0	0.013	0.009	29.351	0.005	0.005	0.000	0.000	0.000	0.000
168	A	166	ALA	0	0.012	0.010	28.319	0.005	0.005	0.000	0.000	0.000	0.000
169	A	167	VAL	0	-0.014	-0.001	30.447	0.004	0.004	0.000	0.000	0.000	0.000
170	A	168	VAL	0	-0.014	-0.012	33.403	0.005	0.005	0.000	0.000	0.000	0.000
171	A	169	SER	0	-0.012	-0.015	32.762	0.006	0.006	0.000	0.000	0.000	0.000
172	A	170	GLN	0	-0.061	-0.032	31.473	0.007	0.007	0.000	0.000	0.000	0.000
173	A	171	LEU	0	-0.040	-0.023	35.843	0.004	0.004	0.000	0.000	0.000	0.000
174	A	172	ALA	0	0.013	0.014	38.431	0.004	0.004	0.000	0.000	0.000	0.000
175	A	173	LEU	0	-0.030	-0.002	36.936	0.004	0.004	0.000	0.000	0.000	0.000
176	A	174	ALA	0	-0.048	-0.025	39.730	0.003	0.003	0.000	0.000	0.000	0.000
177	A	175	ALA	0	-0.047	-0.022	41.805	0.003	0.003	0.000	0.000	0.000	0.000
178	A	176	LYS	1	0.859	0.932	43.306	0.055	0.055	0.000	0.000	0.000	0.000
179	A	177	GLY	0	0.024	0.032	43.229	0.003	0.003	0.000	0.000	0.000	0.000
180	A	178	PRO	0	-0.023	-0.017	40.744	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	179	ARG	1	0.929	0.948	40.940	0.043	0.043	0.000	0.000	0.000	0.000
182	A	180	ILE	0	0.007	0.016	34.914	0.001	0.001	0.000	0.000	0.000	0.000
183	A	181	ALA	0	-0.039	-0.021	36.226	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	182	PHE	0	-0.009	-0.030	27.340	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	183	GLN	0	0.009	0.010	28.745	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	184	LEU	0	-0.010	-0.010	24.499	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	185	LEU	0	-0.041	-0.027	24.214	0.000	0.000	0.000	0.000	0.000	0.000
188	A	186	ILE	0	0.031	0.007	21.383	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	187	TYR	0	0.027	0.030	18.355	0.002	0.002	0.000	0.000	0.000	0.000
190	A	188	PRO	0	-0.035	-0.007	20.245	0.002	0.002	0.000	0.000	0.000	0.000
191	A	189	VAL	0	0.023	0.029	22.274	-0.014	-0.014	0.000	0.000	0.000	0.000
192	A	190	THR	0	-0.073	-0.068	23.511	0.014	0.014	0.000	0.000	0.000	0.000
193	A	191	ASP	-1	-0.817	-0.901	25.171	-0.157	-0.157	0.000	0.000	0.000	0.000
194	A	192	THR	0	-0.033	-0.037	26.451	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	193	ASN	0	0.004	0.005	23.613	0.007	0.007	0.000	0.000	0.000	0.000
196	A	194	VAL	0	0.007	0.005	23.454	-0.015	-0.015	0.000	0.000	0.000	0.000
197	A	195	ASP	-1	-0.876	-0.937	21.710	-0.238	-0.238	0.000	0.000	0.000	0.000
198	A	196	THR	0	-0.007	-0.006	18.998	-0.017	-0.017	0.000	0.000	0.000	0.000
199	A	197	ALA	0	-0.013	-0.018	14.512	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	198	SER	0	0.013	-0.006	13.980	-0.035	-0.035	0.000	0.000	0.000	0.000
201	A	199	TYR	0	0.023	0.009	14.995	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	200	ARG	1	0.896	0.944	17.199	0.387	0.387	0.000	0.000	0.000	0.000
203	A	201	GLU	-1	-0.997	-0.979	9.075	-1.164	-1.164	0.000	0.000	0.000	0.000
204	A	202	ASN	0	-0.053	-0.025	11.810	-0.112	-0.112	0.000	0.000	0.000	0.000
205	A	203	ALA	0	-0.007	0.006	14.563	0.059	0.059	0.000	0.000	0.000	0.000
206	A	204	SER	0	0.019	-0.004	17.190	0.048	0.048	0.000	0.000	0.000	0.000
207	A	205	GLY	0	-0.015	-0.010	16.460	-0.044	-0.044	0.000	0.000	0.000	0.000
208	A	206	TYR	0	0.010	-0.003	10.808	-0.014	-0.014	0.000	0.000	0.000	0.000
209	A	207	PHE	0	-0.012	0.009	16.128	0.008	0.008	0.000	0.000	0.000	0.000
210	A	208	LEU	0	-0.038	-0.019	18.806	0.023	0.023	0.000	0.000	0.000	0.000
211	A	209	GLU	-1	-0.843	-0.918	18.815	-0.233	-0.233	0.000	0.000	0.000	0.000
212	A	210	ARG	1	0.864	0.915	20.632	0.244	0.244	0.000	0.000	0.000	0.000
213	A	211	ASP	-1	-0.883	-0.950	22.132	-0.165	-0.165	0.000	0.000	0.000	0.000
214	A	212	GLY	0	-0.004	0.001	24.084	0.017	0.017	0.000	0.000	0.000	0.000
215	A	213	MET	0	-0.009	0.001	22.894	0.016	0.016	0.000	0.000	0.000	0.000
216	A	214	ILE	0	-0.029	-0.008	25.673	0.011	0.011	0.000	0.000	0.000	0.000
217	A	215	TRP	0	0.039	0.028	28.216	0.010	0.010	0.000	0.000	0.000	0.000
218	A	216	PHE	0	0.006	-0.001	25.646	0.009	0.009	0.000	0.000	0.000	0.000
219	A	217	PHE	0	-0.017	-0.028	26.269	0.010	0.010	0.000	0.000	0.000	0.000
220	A	218	ASP	-1	-0.881	-0.926	31.163	-0.107	-0.107	0.000	0.000	0.000	0.000
221	A	219	HIS	0	-0.021	-0.005	33.286	0.010	0.010	0.000	0.000	0.000	0.000
222	A	220	TYR	0	0.036	0.015	32.661	0.010	0.010	0.000	0.000	0.000	0.000
223	A	221	LEU	0	-0.002	-0.008	32.169	0.005	0.005	0.000	0.000	0.000	0.000
224	A	222	ASN	0	-0.005	-0.010	36.104	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	223	GLY	0	-0.018	-0.003	38.032	0.003	0.003	0.000	0.000	0.000	0.000
226	A	224	ALA	0	-0.037	-0.013	37.536	0.002	0.002	0.000	0.000	0.000	0.000
227	A	225	ASP	-1	-0.778	-0.854	37.188	-0.101	-0.101	0.000	0.000	0.000	0.000
228	A	226	ARG	1	0.901	0.956	31.180	0.119	0.119	0.000	0.000	0.000	0.000
229	A	227	THR	0	-0.080	-0.078	32.460	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	228	ASP	-1	-0.746	-0.858	34.118	-0.085	-0.085	0.000	0.000	0.000	0.000
231	A	229	PRO	0	0.075	0.030	33.483	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	230	ARG	1	0.806	0.884	33.583	0.076	0.076	0.000	0.000	0.000	0.000
233	A	231	VAL	0	-0.032	-0.017	31.142	0.001	0.001	0.000	0.000	0.000	0.000
234	A	232	ALA	0	-0.023	-0.005	29.604	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	233	PRO	0	0.038	0.035	28.373	0.001	0.001	0.000	0.000	0.000	0.000
236	A	234	LEU	0	-0.005	-0.016	24.422	0.004	0.004	0.000	0.000	0.000	0.000
237	A	235	ARG	1	0.827	0.902	28.294	0.147	0.147	0.000	0.000	0.000	0.000
238	A	236	ALA	0	-0.022	0.005	31.210	0.007	0.007	0.000	0.000	0.000	0.000
239	A	237	ALA	0	-0.016	-0.006	32.986	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	238	SER	0	-0.024	-0.026	34.131	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	239	LEU	0	0.033	0.022	28.832	0.002	0.002	0.000	0.000	0.000	0.000
242	A	240	ALA	0	0.010	0.001	32.986	0.001	0.001	0.000	0.000	0.000	0.000
243	A	241	GLY	0	-0.024	-0.019	35.114	0.002	0.002	0.000	0.000	0.000	0.000
244	A	242	LEU	0	-0.011	0.016	31.856	0.003	0.003	0.000	0.000	0.000	0.000
245	A	243	PRO	0	0.006	0.005	32.525	0.001	0.001	0.000	0.000	0.000	0.000
246	A	244	ARG	1	0.963	1.000	28.792	0.061	0.061	0.000	0.000	0.000	0.000
247	A	245	ALA	0	0.007	-0.001	26.516	0.002	0.002	0.000	0.000	0.000	0.000
248	A	246	TYR	0	0.000	0.011	21.065	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	247	VAL	0	-0.020	-0.011	20.321	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	248	ILE	0	-0.001	0.017	17.427	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	249	THR	0	-0.035	-0.028	14.178	0.005	0.005	0.000	0.000	0.000	0.000
252	A	250	ALA	0	0.027	0.017	13.381	0.014	0.014	0.000	0.000	0.000	0.000
253	A	251	GLY	0	-0.017	-0.016	9.393	-0.012	-0.012	0.000	0.000	0.000	0.000
254	A	252	PHE	0	-0.035	-0.018	6.288	-0.131	-0.131	0.000	0.000	0.000	0.000
255	A	253	ASP	-1	-0.767	-0.863	11.513	-0.219	-0.219	0.000	0.000	0.000	0.000
256	A	254	PRO	0	0.024	0.016	14.977	-0.034	-0.034	0.000	0.000	0.000	0.000
257	A	255	LEU	0	0.009	0.005	17.040	0.004	0.004	0.000	0.000	0.000	0.000
258	A	256	LYS	1	0.880	0.954	9.718	0.755	0.755	0.000	0.000	0.000	0.000
259	A	257	ASP	-1	-0.828	-0.931	14.904	-0.434	-0.434	0.000	0.000	0.000	0.000
260	A	258	GLU	-1	-0.782	-0.901	17.260	-0.198	-0.198	0.000	0.000	0.000	0.000
261	A	259	GLY	0	0.041	0.032	19.444	0.025	0.025	0.000	0.000	0.000	0.000
262	A	260	ARG	1	0.926	0.958	11.965	0.376	0.376	0.000	0.000	0.000	0.000
263	A	261	ALA	0	-0.007	0.002	18.595	0.018	0.018	0.000	0.000	0.000	0.000
264	A	262	TYR	0	0.040	0.023	21.304	0.018	0.018	0.000	0.000	0.000	0.000
265	A	263	ALA	0	0.009	0.001	20.687	0.015	0.015	0.000	0.000	0.000	0.000
266	A	264	GLU	-1	-0.958	-0.983	18.409	-0.189	-0.189	0.000	0.000	0.000	0.000
267	A	265	ALA	0	-0.012	-0.006	22.683	0.012	0.012	0.000	0.000	0.000	0.000
268	A	266	LEU	0	-0.002	-0.005	25.642	0.011	0.011	0.000	0.000	0.000	0.000
269	A	267	LYS	1	0.935	0.977	20.432	0.154	0.154	0.000	0.000	0.000	0.000
270	A	268	ALA	0	-0.025	-0.002	26.014	0.008	0.008	0.000	0.000	0.000	0.000
271	A	269	ALA	0	-0.054	-0.015	27.556	0.006	0.006	0.000	0.000	0.000	0.000
272	A	270	GLY	0	-0.023	-0.018	29.750	0.007	0.007	0.000	0.000	0.000	0.000
273	A	271	VAL	0	-0.030	-0.002	29.605	0.007	0.007	0.000	0.000	0.000	0.000
274	A	272	PRO	0	-0.034	-0.020	28.581	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	273	THR	0	-0.005	-0.012	23.343	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	274	GLU	-1	-0.935	-0.964	21.639	-0.086	-0.086	0.000	0.000	0.000	0.000
277	A	275	TYR	0	-0.035	-0.049	15.233	-0.010	-0.010	0.000	0.000	0.000	0.000
278	A	276	VAL	0	0.027	0.020	15.456	0.003	0.003	0.000	0.000	0.000	0.000
279	A	277	ASN	0	-0.027	-0.003	10.134	-0.025	-0.025	0.000	0.000	0.000	0.000
280	A	278	TYR	0	0.088	0.040	11.880	0.021	0.021	0.000	0.000	0.000	0.000
281	A	279	GLU	-1	-0.879	-0.955	6.542	-0.317	-0.317	0.000	0.000	0.000	0.000
282	A	280	GLY	0	0.049	0.029	7.727	-0.196	-0.196	0.000	0.000	0.000	0.000
283	A	281	MET	0	-0.039	-0.006	8.796	0.057	0.057	0.000	0.000	0.000	0.000
284	A	282	ILE	0	0.034	0.015	11.916	-0.084	-0.084	0.000	0.000	0.000	0.000
285	A	283	HIS	0	0.001	-0.007	14.523	0.057	0.057	0.000	0.000	0.000	0.000
286	A	284	GLY	0	0.029	0.003	17.732	0.011	0.011	0.000	0.000	0.000	0.000
287	A	285	PHE	0	0.023	0.007	16.615	0.015	0.015	0.000	0.000	0.000	0.000
288	A	286	PHE	0	0.027	0.012	19.126	0.019	0.019	0.000	0.000	0.000	0.000
289	A	287	ASN	0	-0.049	-0.014	21.871	0.003	0.003	0.000	0.000	0.000	0.000
290	A	288	LEU	0	-0.001	0.017	18.977	0.004	0.004	0.000	0.000	0.000	0.000
291	A	289	GLN	0	0.000	-0.010	21.492	0.011	0.011	0.000	0.000	0.000	0.000
292	A	290	ALA	0	-0.043	-0.012	23.220	0.011	0.011	0.000	0.000	0.000	0.000
293	A	291	ALA	0	-0.029	-0.003	20.326	0.012	0.012	0.000	0.000	0.000	0.000
294	A	292	PHE	0	-0.029	-0.019	16.652	0.000	0.000	0.000	0.000	0.000	0.000
295	A	293	ASP	-1	-0.841	-0.933	16.843	0.041	0.041	0.000	0.000	0.000	0.000
296	A	294	VAL	0	0.028	0.009	12.949	-0.006	-0.006	0.000	0.000	0.000	0.000
297	A	295	SER	0	-0.015	-0.036	16.394	-0.012	-0.012	0.000	0.000	0.000	0.000
298	A	296	ARG	1	0.868	0.934	19.221	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	297	ASP	-1	-0.922	-0.950	17.928	-0.012	-0.012	0.000	0.000	0.000	0.000
300	A	298	ALA	0	-0.029	-0.017	17.642	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	299	VAL	0	0.004	0.010	19.543	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	300	LYS	1	0.853	0.911	23.069	0.020	0.020	0.000	0.000	0.000	0.000
303	A	301	ALA	0	-0.004	0.002	20.756	0.003	0.003	0.000	0.000	0.000	0.000
304	A	302	ALA	0	0.020	0.009	22.728	0.000	0.000	0.000	0.000	0.000	0.000
305	A	303	ALA	0	-0.003	-0.008	24.119	0.002	0.002	0.000	0.000	0.000	0.000
306	A	304	LYS	1	0.829	0.907	25.864	0.033	0.033	0.000	0.000	0.000	0.000
307	A	305	ALA	0	0.088	0.054	25.017	0.003	0.003	0.000	0.000	0.000	0.000
308	A	306	LEU	0	-0.027	-0.008	27.093	0.001	0.001	0.000	0.000	0.000	0.000
309	A	307	LYS	1	0.910	0.950	29.807	0.031	0.031	0.000	0.000	0.000	0.000
310	A	308	GLU	-1	-0.977	-0.988	28.294	-0.039	-0.039	0.000	0.000	0.000	0.000
311	A	309	ALA	0	-0.072	-0.028	30.542	0.001	0.001	0.000	0.000	0.000	0.000
312	A	310	LEU	0	-0.026	-0.006	32.338	0.001	0.001	0.000	0.000	0.000	0.000
313	A	311	ALA	0	-0.013	0.012	35.052	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:-1:PHE)