FMO DATABASE

FMODB ID: 6NMGZ

Calculation Name: 4JCS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4JCS

Chain ID: A

ChEMBL ID:

UniProt ID: Q1LBW6

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptAll
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	267
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3409941.804514
FMO2-HF: Nuclear repulsion	3307128.218192
FMO2-HF: Total energy	-102813.586322
FMO2-MP2: Total energy	-103113.348199

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:-2:PHE)

Summations of interaction energy for fragment #1(A:-2: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.
-14.245	-4.609	4.231	-5.578	-8.286	-0.026

Interaction energy analysis for fragmet #1(A:-2:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.058 / q_NPA : -0.039

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	0	SER	0	-0.027	-0.028	2.385	-0.928	1.783	0.699	-1.157	-2.253	0.001
4	A	1	MET	0	-0.055	-0.023	4.127	-0.304	-0.120	0.007	-0.058	-0.132	0.000
5	A	2	ASP	-1	-0.896	-0.937	7.922	-0.334	-0.334	0.000	0.000	0.000	0.000
6	A	3	THR	0	-0.150	-0.117	10.852	-0.013	-0.013	0.000	0.000	0.000	0.000
7	A	4	LEU	0	-0.020	-0.018	8.196	-0.007	-0.007	0.000	0.000	0.000	0.000
8	A	5	ASP	-1	-0.805	-0.860	3.266	-3.293	-1.798	0.166	-0.656	-1.004	-0.001
9	A	6	PHE	0	0.006	-0.003	4.878	-0.132	-0.132	0.000	0.000	0.000	0.000
10	A	7	GLU	-1	-0.841	-0.906	2.333	-7.025	-2.329	3.341	-3.802	-4.235	-0.026
11	A	8	VAL	0	-0.028	-0.011	3.327	-0.548	-0.419	0.021	0.172	-0.323	0.000
12	A	9	VAL	0	0.012	0.008	5.067	-0.717	-0.583	-0.001	-0.005	-0.128	0.000
13	A	10	ASN	0	-0.048	-0.038	7.750	0.056	0.056	0.000	0.000	0.000	0.000
14	A	11	ASN	0	-0.032	-0.028	10.089	-0.105	-0.105	0.000	0.000	0.000	0.000
15	A	12	VAL	0	-0.002	0.011	10.491	0.003	0.003	0.000	0.000	0.000	0.000
16	A	13	GLY	0	0.025	-0.007	7.823	0.207	0.207	0.000	0.000	0.000	0.000
17	A	14	TRP	0	-0.018	-0.021	6.370	-0.376	-0.376	0.000	0.000	0.000	0.000
18	A	15	ILE	0	0.020	0.009	6.826	0.188	0.188	0.000	0.000	0.000	0.000
19	A	16	ARG	1	0.772	0.869	4.417	0.868	0.995	-0.001	-0.004	-0.121	0.000
20	A	17	MET	0	-0.011	-0.006	7.909	-0.068	-0.068	0.000	0.000	0.000	0.000
21	A	18	ASN	0	-0.016	-0.017	6.288	0.095	0.095	0.000	0.000	0.000	0.000
22	A	19	ARG	1	0.827	0.892	9.358	0.101	0.101	0.000	0.000	0.000	0.000
23	A	20	ALA	0	0.086	0.041	12.673	0.052	0.052	0.000	0.000	0.000	0.000
24	A	21	ALA	0	-0.031	-0.012	14.683	0.035	0.035	0.000	0.000	0.000	0.000
25	A	22	LYS	1	0.879	0.929	16.566	0.214	0.214	0.000	0.000	0.000	0.000
26	A	23	HIS	0	0.027	0.027	17.547	0.021	0.021	0.000	0.000	0.000	0.000
27	A	24	ASN	0	-0.026	-0.015	13.445	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	25	PRO	0	0.021	0.029	16.144	0.030	0.030	0.000	0.000	0.000	0.000
29	A	26	PHE	0	0.068	0.015	18.304	0.005	0.005	0.000	0.000	0.000	0.000
30	A	27	ASP	-1	-0.826	-0.888	18.097	-0.036	-0.036	0.000	0.000	0.000	0.000
31	A	28	ALA	0	-0.063	-0.055	20.245	0.022	0.022	0.000	0.000	0.000	0.000
32	A	29	GLU	-1	-0.830	-0.917	15.886	0.016	0.016	0.000	0.000	0.000	0.000
33	A	30	LEU	0	0.045	0.021	13.914	0.029	0.029	0.000	0.000	0.000	0.000
34	A	31	ARG	1	0.873	0.948	15.785	-0.027	-0.027	0.000	0.000	0.000	0.000
35	A	32	ALA	0	0.023	0.017	16.528	0.046	0.046	0.000	0.000	0.000	0.000
36	A	33	ASP	-1	-0.717	-0.826	11.530	0.120	0.120	0.000	0.000	0.000	0.000
37	A	34	LEU	0	-0.022	-0.018	11.922	0.141	0.141	0.000	0.000	0.000	0.000
38	A	35	MET	0	-0.063	-0.031	13.711	0.059	0.059	0.000	0.000	0.000	0.000
39	A	36	THR	0	-0.012	-0.010	10.420	0.027	0.027	0.000	0.000	0.000	0.000
40	A	37	VAL	0	-0.039	-0.015	8.360	0.141	0.141	0.000	0.000	0.000	0.000
41	A	38	LEU	0	-0.030	-0.026	10.709	0.089	0.089	0.000	0.000	0.000	0.000
42	A	39	GLU	-1	-0.834	-0.904	14.123	0.404	0.404	0.000	0.000	0.000	0.000
43	A	40	ARG	1	0.866	0.930	4.268	-4.528	-4.368	-0.001	-0.068	-0.090	0.000
44	A	41	VAL	0	-0.031	-0.027	10.723	0.026	0.026	0.000	0.000	0.000	0.000
45	A	42	ARG	1	0.744	0.855	12.751	-0.447	-0.447	0.000	0.000	0.000	0.000
46	A	43	ASP	-1	-0.894	-0.936	13.801	0.507	0.507	0.000	0.000	0.000	0.000
47	A	44	ASP	-1	-0.844	-0.922	9.193	1.671	1.671	0.000	0.000	0.000	0.000
48	A	45	ALA	0	-0.012	-0.015	12.761	0.021	0.021	0.000	0.000	0.000	0.000
49	A	46	ASP	-1	-0.924	-0.955	12.256	0.496	0.496	0.000	0.000	0.000	0.000
50	A	47	ILE	0	-0.050	-0.002	8.321	0.033	0.033	0.000	0.000	0.000	0.000
51	A	48	ARG	1	0.848	0.932	11.653	-0.455	-0.455	0.000	0.000	0.000	0.000
52	A	49	VAL	0	-0.031	-0.004	13.649	-0.081	-0.081	0.000	0.000	0.000	0.000
53	A	50	LEU	0	0.011	0.013	10.714	0.152	0.152	0.000	0.000	0.000	0.000
54	A	51	VAL	0	-0.003	0.006	11.325	-0.114	-0.114	0.000	0.000	0.000	0.000
55	A	52	LEU	0	-0.001	0.004	11.638	0.071	0.071	0.000	0.000	0.000	0.000
56	A	53	THR	0	-0.009	-0.030	10.467	-0.074	-0.074	0.000	0.000	0.000	0.000
57	A	54	SER	0	-0.021	-0.015	11.394	0.028	0.028	0.000	0.000	0.000	0.000
58	A	55	HIS	0	0.022	0.025	9.948	-0.124	-0.124	0.000	0.000	0.000	0.000
59	A	56	PRO	0	-0.015	-0.010	11.252	0.078	0.078	0.000	0.000	0.000	0.000
60	A	57	GLY	0	-0.002	0.006	14.529	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	58	SER	0	-0.029	-0.040	15.574	0.012	0.012	0.000	0.000	0.000	0.000
62	A	59	PHE	0	-0.048	-0.018	15.987	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	60	CYS	0	-0.021	0.006	16.398	0.008	0.008	0.000	0.000	0.000	0.000
64	A	61	ALA	0	0.033	0.013	18.958	0.013	0.013	0.000	0.000	0.000	0.000
65	A	62	GLY	0	-0.017	0.006	22.044	0.005	0.005	0.000	0.000	0.000	0.000
66	A	63	GLY	0	0.069	0.018	22.341	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	64	ASN	0	-0.007	-0.015	23.277	0.006	0.006	0.000	0.000	0.000	0.000
68	A	65	LEU	0	0.035	0.021	24.740	0.005	0.005	0.000	0.000	0.000	0.000
69	A	66	HIS	0	0.021	0.018	27.063	0.009	0.009	0.000	0.000	0.000	0.000
70	A	67	VAL	0	0.054	0.034	25.304	0.005	0.005	0.000	0.000	0.000	0.000
71	A	68	LEU	0	-0.024	-0.008	28.270	0.008	0.008	0.000	0.000	0.000	0.000
72	A	69	ARG	1	0.923	0.939	31.120	0.028	0.028	0.000	0.000	0.000	0.000
73	A	70	ASP	-1	-0.896	-0.937	30.868	-0.025	-0.025	0.000	0.000	0.000	0.000
74	A	71	ASN	0	-0.054	-0.033	31.202	0.006	0.006	0.000	0.000	0.000	0.000
75	A	72	LEU	0	-0.011	0.015	34.569	0.004	0.004	0.000	0.000	0.000	0.000
76	A	73	ASP	-1	-0.874	-0.939	37.073	0.001	0.001	0.000	0.000	0.000	0.000
77	A	74	SER	0	-0.054	-0.020	35.158	0.000	0.000	0.000	0.000	0.000	0.000
78	A	75	GLY	0	0.034	0.026	38.154	0.003	0.003	0.000	0.000	0.000	0.000
79	A	76	PRO	0	0.008	-0.020	38.547	0.003	0.003	0.000	0.000	0.000	0.000
80	A	77	ALA	0	0.001	0.004	38.483	0.003	0.003	0.000	0.000	0.000	0.000
81	A	78	TYR	0	0.028	0.019	31.379	0.007	0.007	0.000	0.000	0.000	0.000
82	A	79	TRP	0	0.040	0.001	31.164	0.007	0.007	0.000	0.000	0.000	0.000
83	A	80	GLN	0	0.007	0.018	33.898	0.008	0.008	0.000	0.000	0.000	0.000
84	A	81	GLN	0	0.037	0.014	31.394	0.012	0.012	0.000	0.000	0.000	0.000
85	A	82	ARG	1	0.924	0.983	27.414	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	83	ILE	0	0.052	0.017	28.986	0.006	0.006	0.000	0.000	0.000	0.000
87	A	84	LYS	1	0.897	0.939	29.306	-0.056	-0.056	0.000	0.000	0.000	0.000
88	A	85	THR	0	-0.048	-0.039	25.214	0.013	0.013	0.000	0.000	0.000	0.000
89	A	86	GLY	0	0.003	0.015	24.846	0.011	0.011	0.000	0.000	0.000	0.000
90	A	87	LEU	0	-0.013	-0.027	24.767	0.012	0.012	0.000	0.000	0.000	0.000
91	A	88	ARG	1	0.909	0.951	24.853	-0.099	-0.099	0.000	0.000	0.000	0.000
92	A	89	PHE	0	0.061	0.037	16.855	0.003	0.003	0.000	0.000	0.000	0.000
93	A	90	ILE	0	-0.012	-0.006	21.417	0.019	0.019	0.000	0.000	0.000	0.000
94	A	91	HIS	0	-0.038	-0.031	23.600	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	92	ASP	-1	-0.787	-0.872	19.919	0.258	0.258	0.000	0.000	0.000	0.000
96	A	93	MET	0	-0.016	-0.003	17.009	0.046	0.046	0.000	0.000	0.000	0.000
97	A	94	LEU	0	-0.022	-0.011	20.258	0.008	0.008	0.000	0.000	0.000	0.000
98	A	95	ASN	0	-0.029	-0.025	23.171	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	96	LEU	0	-0.004	0.016	15.441	0.013	0.013	0.000	0.000	0.000	0.000
100	A	97	GLY	0	0.013	0.013	19.974	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	98	ARG	1	0.793	0.873	14.148	-0.636	-0.636	0.000	0.000	0.000	0.000
102	A	99	PRO	0	-0.013	0.002	18.180	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	100	VAL	0	0.006	0.002	15.552	0.053	0.053	0.000	0.000	0.000	0.000
104	A	101	ILE	0	-0.011	-0.012	16.072	-0.047	-0.047	0.000	0.000	0.000	0.000
105	A	102	ALA	0	0.026	0.013	15.756	0.000	0.000	0.000	0.000	0.000	0.000
106	A	103	ALA	0	-0.003	-0.004	14.578	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	104	VAL	0	-0.025	-0.001	15.705	-0.027	-0.027	0.000	0.000	0.000	0.000
108	A	105	ASP	-1	-0.690	-0.812	16.461	-0.164	-0.164	0.000	0.000	0.000	0.000
109	A	106	GLY	0	0.042	0.020	18.409	-0.019	-0.019	0.000	0.000	0.000	0.000
110	A	107	PRO	0	-0.017	-0.009	20.431	0.017	0.017	0.000	0.000	0.000	0.000
111	A	108	ALA	0	0.043	0.031	20.746	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	109	PHE	0	-0.019	-0.026	22.477	0.008	0.008	0.000	0.000	0.000	0.000
113	A	110	GLY	0	-0.001	-0.007	24.564	0.001	0.001	0.000	0.000	0.000	0.000
114	A	111	ALA	0	0.029	0.009	23.269	0.007	0.007	0.000	0.000	0.000	0.000
115	A	112	GLY	0	0.049	0.025	21.123	0.015	0.015	0.000	0.000	0.000	0.000
116	A	113	PHE	0	-0.003	-0.006	21.932	0.006	0.006	0.000	0.000	0.000	0.000
117	A	114	ALA	0	0.002	-0.001	24.553	0.009	0.009	0.000	0.000	0.000	0.000
118	A	115	LEU	0	0.016	0.013	17.163	0.011	0.011	0.000	0.000	0.000	0.000
119	A	116	SER	0	-0.066	-0.039	20.615	0.016	0.016	0.000	0.000	0.000	0.000
120	A	117	LEU	0	-0.024	-0.023	21.575	0.008	0.008	0.000	0.000	0.000	0.000
121	A	118	THR	0	-0.051	-0.033	21.084	0.012	0.012	0.000	0.000	0.000	0.000
122	A	119	ALA	0	-0.044	-0.008	19.617	0.026	0.026	0.000	0.000	0.000	0.000
123	A	120	ASP	-1	-0.769	-0.865	20.558	0.211	0.211	0.000	0.000	0.000	0.000
124	A	121	ILE	0	-0.025	-0.016	20.798	-0.019	-0.019	0.000	0.000	0.000	0.000
125	A	122	VAL	0	0.023	0.023	20.545	0.007	0.007	0.000	0.000	0.000	0.000
126	A	123	LEU	0	-0.007	0.007	17.927	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	124	ALA	0	0.001	-0.004	19.892	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	125	SER	0	0.049	0.004	20.099	0.004	0.004	0.000	0.000	0.000	0.000
129	A	126	PRO	0	0.015	0.002	22.228	0.006	0.006	0.000	0.000	0.000	0.000
130	A	127	ARG	1	0.767	0.876	17.660	0.168	0.168	0.000	0.000	0.000	0.000
131	A	128	ALA	0	-0.054	-0.001	21.808	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	129	ARG	1	0.848	0.912	22.914	0.054	0.054	0.000	0.000	0.000	0.000
133	A	130	PHE	0	0.052	0.032	22.833	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	131	SER	0	-0.020	-0.015	26.647	0.000	0.000	0.000	0.000	0.000	0.000
135	A	132	MET	0	0.003	0.006	28.378	0.002	0.002	0.000	0.000	0.000	0.000
136	A	133	ALA	0	0.032	0.007	30.105	0.001	0.001	0.000	0.000	0.000	0.000
137	A	134	TYR	0	-0.034	-0.018	28.207	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	135	LEU	0	0.059	0.036	32.910	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	136	ARG	1	0.779	0.866	31.585	0.022	0.022	0.000	0.000	0.000	0.000
140	A	137	LEU	0	-0.042	-0.018	30.644	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	138	GLY	0	-0.002	0.009	35.369	0.001	0.001	0.000	0.000	0.000	0.000
142	A	139	LEU	0	-0.055	-0.019	32.803	0.003	0.003	0.000	0.000	0.000	0.000
143	A	140	VAL	0	0.003	-0.007	35.271	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	141	PRO	0	-0.010	-0.035	32.038	0.000	0.000	0.000	0.000	0.000	0.000
145	A	142	ASP	-1	-0.846	-0.899	28.425	0.043	0.043	0.000	0.000	0.000	0.000
146	A	143	LEU	0	-0.014	-0.008	24.238	0.003	0.003	0.000	0.000	0.000	0.000
147	A	144	GLY	0	0.084	0.045	27.145	0.007	0.007	0.000	0.000	0.000	0.000
148	A	145	ALA	0	0.035	0.023	29.324	0.000	0.000	0.000	0.000	0.000	0.000
149	A	146	LEU	0	-0.034	-0.036	30.572	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	147	TYR	0	-0.103	-0.061	29.816	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	148	LEU	0	0.053	0.022	26.491	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	149	LEU	0	0.038	0.030	30.529	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	150	PRO	0	-0.065	-0.051	32.222	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	151	ARG	1	0.792	0.880	32.548	-0.071	-0.071	0.000	0.000	0.000	0.000
155	A	152	ALA	0	0.023	0.036	30.465	0.003	0.003	0.000	0.000	0.000	0.000
156	A	153	VAL	0	-0.014	-0.006	32.350	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	154	GLY	0	0.056	0.039	34.989	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	155	LEU	0	-0.010	-0.021	37.935	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	156	GLN	0	0.011	-0.014	39.958	0.000	0.000	0.000	0.000	0.000	0.000
160	A	157	ARG	1	0.954	0.969	36.465	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	158	ALA	0	0.048	0.033	35.379	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	159	LYS	1	0.936	0.963	36.403	-0.025	-0.025	0.000	0.000	0.000	0.000
163	A	160	GLU	-1	-0.811	-0.865	37.552	0.005	0.005	0.000	0.000	0.000	0.000
164	A	161	LEU	0	0.042	0.043	32.494	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	162	MET	0	-0.061	-0.025	33.288	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	163	PHE	0	-0.044	-0.025	36.004	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	164	SER	0	-0.016	-0.027	37.494	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	165	THR	0	-0.063	-0.015	34.020	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	166	ARG	1	0.789	0.855	33.579	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	167	GLU	-1	-0.864	-0.926	29.420	-0.034	-0.034	0.000	0.000	0.000	0.000
171	A	168	LEU	0	-0.018	0.006	29.332	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	169	ASP	-1	-0.815	-0.912	28.026	-0.025	-0.025	0.000	0.000	0.000	0.000
173	A	170	ALA	0	0.044	0.000	25.183	0.007	0.007	0.000	0.000	0.000	0.000
174	A	171	GLU	-1	-0.865	-0.908	27.093	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	172	GLU	-1	-0.792	-0.885	30.516	0.006	0.006	0.000	0.000	0.000	0.000
176	A	173	ALA	0	0.002	-0.006	27.488	0.005	0.005	0.000	0.000	0.000	0.000
177	A	174	HIS	0	-0.067	-0.033	28.083	0.003	0.003	0.000	0.000	0.000	0.000
178	A	175	ARG	1	0.840	0.900	29.494	0.009	0.009	0.000	0.000	0.000	0.000
179	A	176	LEU	0	-0.087	-0.036	32.073	0.002	0.002	0.000	0.000	0.000	0.000
180	A	177	GLY	0	0.010	0.013	30.425	0.004	0.004	0.000	0.000	0.000	0.000
181	A	178	LEU	0	-0.035	-0.010	27.390	0.007	0.007	0.000	0.000	0.000	0.000
182	A	179	VAL	0	-0.015	-0.004	23.936	0.002	0.002	0.000	0.000	0.000	0.000
183	A	180	MET	0	0.009	0.019	24.334	0.001	0.001	0.000	0.000	0.000	0.000
184	A	181	GLU	-1	-0.773	-0.858	23.345	0.012	0.012	0.000	0.000	0.000	0.000
185	A	182	VAL	0	0.007	0.017	23.553	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	183	HIS	0	-0.050	-0.050	21.212	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	184	GLU	-1	-0.852	-0.933	22.409	-0.074	-0.074	0.000	0.000	0.000	0.000
188	A	185	SER	0	-0.007	-0.042	18.441	0.004	0.004	0.000	0.000	0.000	0.000
189	A	186	GLU	-1	-0.870	-0.926	17.186	-0.178	-0.178	0.000	0.000	0.000	0.000
190	A	187	ALA	0	-0.014	-0.002	17.450	-0.011	-0.011	0.000	0.000	0.000	0.000
191	A	188	LEU	0	-0.030	-0.007	16.600	0.011	0.011	0.000	0.000	0.000	0.000
192	A	189	GLU	-1	-0.778	-0.879	9.048	-0.418	-0.418	0.000	0.000	0.000	0.000
193	A	190	GLN	0	0.031	0.002	13.664	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	191	ARG	1	0.727	0.820	15.339	0.018	0.018	0.000	0.000	0.000	0.000
195	A	192	ALA	0	0.023	-0.002	14.010	0.030	0.030	0.000	0.000	0.000	0.000
196	A	193	ARG	1	0.827	0.918	9.522	0.275	0.275	0.000	0.000	0.000	0.000
197	A	194	GLU	-1	-0.858	-0.912	14.537	0.022	0.022	0.000	0.000	0.000	0.000
198	A	195	ILE	0	-0.011	-0.008	18.181	0.022	0.022	0.000	0.000	0.000	0.000
199	A	196	ALA	0	0.052	0.028	14.511	0.021	0.021	0.000	0.000	0.000	0.000
200	A	197	GLU	-1	-0.828	-0.927	12.614	0.118	0.118	0.000	0.000	0.000	0.000
201	A	198	SER	0	-0.090	-0.047	16.313	0.003	0.003	0.000	0.000	0.000	0.000
202	A	199	LEU	0	0.013	-0.006	18.853	0.004	0.004	0.000	0.000	0.000	0.000
203	A	200	VAL	0	0.003	0.028	14.588	0.012	0.012	0.000	0.000	0.000	0.000
204	A	201	GLN	0	-0.020	-0.011	17.550	0.007	0.007	0.000	0.000	0.000	0.000
205	A	202	ALA	0	-0.053	-0.013	20.838	-0.019	-0.019	0.000	0.000	0.000	0.000
206	A	203	ALA	0	0.025	0.001	21.563	0.024	0.024	0.000	0.000	0.000	0.000
207	A	204	PRO	0	0.039	0.015	19.549	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	205	THR	0	0.023	0.015	21.805	0.005	0.005	0.000	0.000	0.000	0.000
209	A	206	ALA	0	0.040	0.020	25.174	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	207	LEU	0	-0.017	0.008	20.546	-0.012	-0.012	0.000	0.000	0.000	0.000
211	A	208	ALA	0	0.018	0.013	22.790	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	209	LEU	0	-0.015	-0.003	24.222	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	210	THR	0	-0.031	-0.025	27.051	-0.016	-0.016	0.000	0.000	0.000	0.000
214	A	211	LYS	1	0.813	0.909	20.254	-0.270	-0.270	0.000	0.000	0.000	0.000
215	A	212	ALA	0	-0.007	-0.004	26.180	-0.011	-0.011	0.000	0.000	0.000	0.000
216	A	213	ALA	0	0.015	0.003	28.080	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	214	LEU	0	0.001	-0.012	28.171	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	215	ASN	0	-0.055	-0.031	24.921	-0.019	-0.019	0.000	0.000	0.000	0.000
219	A	216	VAL	0	0.004	0.009	29.399	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	217	SER	0	-0.014	-0.014	32.900	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	218	LEU	0	-0.077	-0.035	34.220	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	219	ASP	-1	-0.843	-0.881	33.897	0.077	0.077	0.000	0.000	0.000	0.000
223	A	220	SER	0	0.004	0.000	37.219	0.000	0.000	0.000	0.000	0.000	0.000
224	A	221	ASP	-1	-0.827	-0.882	39.206	0.061	0.061	0.000	0.000	0.000	0.000
225	A	222	GLU	-1	-0.913	-0.967	41.315	0.056	0.056	0.000	0.000	0.000	0.000
226	A	223	GLN	0	0.023	0.024	42.505	0.004	0.004	0.000	0.000	0.000	0.000
227	A	224	THR	0	-0.045	-0.047	38.672	0.004	0.004	0.000	0.000	0.000	0.000
228	A	225	MET	0	-0.019	0.004	34.651	0.007	0.007	0.000	0.000	0.000	0.000
229	A	226	PHE	0	0.019	0.005	38.255	0.004	0.004	0.000	0.000	0.000	0.000
230	A	227	SER	0	-0.048	-0.029	40.184	0.002	0.002	0.000	0.000	0.000	0.000
231	A	228	LEU	0	-0.012	-0.005	32.865	0.004	0.004	0.000	0.000	0.000	0.000
232	A	229	GLU	-1	-0.930	-0.949	35.316	0.090	0.090	0.000	0.000	0.000	0.000
233	A	230	ALA	0	0.007	-0.002	36.209	0.005	0.005	0.000	0.000	0.000	0.000
234	A	231	ALA	0	-0.027	-0.014	35.851	0.003	0.003	0.000	0.000	0.000	0.000
235	A	232	SER	0	-0.012	-0.024	32.015	0.010	0.010	0.000	0.000	0.000	0.000
236	A	233	GLN	0	0.006	-0.001	32.493	0.012	0.012	0.000	0.000	0.000	0.000
237	A	234	ALA	0	-0.002	0.003	34.497	0.002	0.002	0.000	0.000	0.000	0.000
238	A	235	ALA	0	0.000	0.008	30.708	0.003	0.003	0.000	0.000	0.000	0.000
239	A	236	ALA	0	0.010	-0.001	29.754	0.010	0.010	0.000	0.000	0.000	0.000
240	A	237	PHE	0	-0.028	-0.019	30.642	0.004	0.004	0.000	0.000	0.000	0.000
241	A	238	SER	0	-0.076	-0.017	31.773	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	239	THR	0	-0.055	-0.045	27.265	0.014	0.014	0.000	0.000	0.000	0.000
243	A	240	LYS	1	0.953	0.981	21.954	-0.239	-0.239	0.000	0.000	0.000	0.000
244	A	241	GLU	-1	-0.845	-0.950	23.186	0.209	0.209	0.000	0.000	0.000	0.000
245	A	242	PRO	0	0.019	0.019	27.492	-0.010	-0.010	0.000	0.000	0.000	0.000
246	A	243	ARG	1	0.897	0.937	31.049	-0.100	-0.100	0.000	0.000	0.000	0.000
247	A	244	ALA	0	-0.003	-0.003	28.040	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	245	ALA	0	-0.002	-0.009	29.452	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	246	ILE	0	0.020	0.011	30.854	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	247	GLU	-1	-0.815	-0.900	33.352	0.077	0.077	0.000	0.000	0.000	0.000
251	A	248	ALA	0	-0.026	0.006	31.293	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	249	LEU	0	0.024	0.009	33.427	-0.007	-0.007	0.000	0.000	0.000	0.000
253	A	250	LEU	0	-0.023	-0.007	35.648	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	251	SER	0	-0.052	-0.024	35.801	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	252	LYS	1	0.880	0.937	37.730	-0.044	-0.044	0.000	0.000	0.000	0.000
256	A	253	GLN	0	-0.038	-0.018	32.521	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	254	PRO	0	0.004	-0.012	30.148	0.004	0.004	0.000	0.000	0.000	0.000
258	A	255	PRO	0	0.033	0.036	29.326	0.003	0.003	0.000	0.000	0.000	0.000
259	A	256	PRO	0	0.022	0.008	24.337	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	257	PHE	0	0.023	0.025	23.033	0.001	0.001	0.000	0.000	0.000	0.000
261	A	258	ARG	1	0.820	0.888	25.354	-0.094	-0.094	0.000	0.000	0.000	0.000
262	A	259	GLY	0	0.043	0.039	26.585	-0.011	-0.011	0.000	0.000	0.000	0.000
263	A	260	PHE	0	0.021	0.002	23.048	0.007	0.007	0.000	0.000	0.000	0.000
264	A	261	PRO	0	0.016	0.010	21.019	-0.009	-0.009	0.000	0.000	0.000	0.000
265	A	262	ARG	1	0.955	0.983	24.284	-0.019	-0.019	0.000	0.000	0.000	0.000
266	A	263	ARG	1	0.892	0.951	24.964	0.010	0.010	0.000	0.000	0.000	0.000
267	A	264	SER	0	0.001	0.007	24.218	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:PHE)