FMO DATABASE

FMODB ID: YZ3N2

Calculation Name: 4JWV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4JWV

Chain ID: A

ChEMBL ID:

UniProt ID: Q2G8B7

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	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. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3114257.227914
FMO2-HF: Nuclear repulsion	3016014.357135
FMO2-HF: Total energy	-98242.87078
FMO2-MP2: Total energy	-98525.610513

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.
-6.943	-2.551	3.697	-2.91	-5.177	-0.016

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 : 0.034 / q_NPA : -0.009

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	SER	0	0.052	0.014	2.798	-3.643	-0.497	0.052	-1.489	-1.708	0.000
4	A	2	MET	0	-0.082	-0.016	2.564	-3.162	-2.142	3.647	-1.399	-3.268	-0.016
5	A	3	ALA	0	0.019	0.006	4.541	0.321	0.481	-0.001	-0.021	-0.138	0.000
6	A	4	ASP	-1	-0.825	-0.902	7.374	-0.122	-0.122	0.000	0.000	0.000	0.000
7	A	5	ILE	0	-0.065	-0.033	9.284	0.221	0.221	0.000	0.000	0.000	0.000
8	A	6	ASP	-1	-0.939	-0.959	10.895	-0.687	-0.687	0.000	0.000	0.000	0.000
9	A	7	PHE	0	0.014	-0.011	13.316	0.108	0.108	0.000	0.000	0.000	0.000
10	A	8	ARG	1	0.880	0.918	14.953	0.264	0.264	0.000	0.000	0.000	0.000
11	A	9	ILE	0	-0.007	0.000	17.674	0.042	0.042	0.000	0.000	0.000	0.000
12	A	10	GLU	-1	-0.823	-0.880	20.764	-0.241	-0.241	0.000	0.000	0.000	0.000
13	A	11	GLY	0	0.015	0.003	23.716	0.019	0.019	0.000	0.000	0.000	0.000
14	A	12	HIS	1	0.818	0.898	25.800	0.157	0.157	0.000	0.000	0.000	0.000
15	A	13	VAL	0	0.026	0.021	24.350	0.012	0.012	0.000	0.000	0.000	0.000
16	A	14	ALA	0	-0.002	0.010	20.487	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	15	HIS	0	-0.016	-0.022	19.705	0.028	0.028	0.000	0.000	0.000	0.000
18	A	16	VAL	0	0.005	0.011	16.025	-0.053	-0.053	0.000	0.000	0.000	0.000
19	A	17	ARG	1	0.775	0.862	16.268	0.316	0.316	0.000	0.000	0.000	0.000
20	A	18	LEU	0	-0.005	0.001	14.400	-0.066	-0.066	0.000	0.000	0.000	0.000
21	A	19	ASN	0	-0.021	-0.024	11.897	0.133	0.133	0.000	0.000	0.000	0.000
22	A	20	ARG	1	0.880	0.934	10.068	-0.202	-0.202	0.000	0.000	0.000	0.000
23	A	21	PRO	0	0.062	0.034	13.286	0.077	0.077	0.000	0.000	0.000	0.000
24	A	22	GLN	0	-0.019	-0.019	11.565	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	23	GLY	0	0.009	0.008	15.559	0.041	0.041	0.000	0.000	0.000	0.000
26	A	24	LEU	0	-0.075	-0.055	16.492	0.000	0.000	0.000	0.000	0.000	0.000
27	A	25	ASN	0	-0.019	-0.026	15.467	-0.025	-0.025	0.000	0.000	0.000	0.000
28	A	26	ALA	0	0.006	0.022	15.995	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	27	ILE	0	-0.004	-0.019	13.452	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	28	THR	0	0.023	-0.020	8.416	-0.043	-0.043	0.000	0.000	0.000	0.000
31	A	29	GLN	0	-0.032	-0.037	9.820	-0.072	-0.072	0.000	0.000	0.000	0.000
32	A	30	GLU	-1	-0.808	-0.905	4.781	0.643	0.709	-0.001	-0.001	-0.063	0.000
33	A	31	MET	0	-0.037	0.013	7.346	-0.204	-0.204	0.000	0.000	0.000	0.000
34	A	32	ASP	-1	-0.750	-0.878	9.776	-0.093	-0.093	0.000	0.000	0.000	0.000
35	A	33	ASP	-1	-0.813	-0.887	8.412	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	34	LEU	0	0.006	0.014	6.450	-0.039	-0.039	0.000	0.000	0.000	0.000
37	A	35	LEU	0	-0.028	-0.005	10.196	0.027	0.027	0.000	0.000	0.000	0.000
38	A	36	LEU	0	0.000	0.004	13.407	0.029	0.029	0.000	0.000	0.000	0.000
39	A	37	ASP	-1	-0.922	-0.948	10.842	-0.486	-0.486	0.000	0.000	0.000	0.000
40	A	38	ALA	0	-0.021	-0.004	14.027	0.018	0.018	0.000	0.000	0.000	0.000
41	A	39	TRP	0	-0.032	-0.042	15.873	0.019	0.019	0.000	0.000	0.000	0.000
42	A	40	THR	0	-0.032	-0.027	17.170	0.038	0.038	0.000	0.000	0.000	0.000
43	A	41	GLU	-1	-0.832	-0.906	17.167	-0.296	-0.296	0.000	0.000	0.000	0.000
44	A	42	VAL	0	-0.008	-0.006	19.259	0.026	0.026	0.000	0.000	0.000	0.000
45	A	43	ASN	0	-0.047	-0.032	21.656	0.026	0.026	0.000	0.000	0.000	0.000
46	A	44	ALA	0	-0.029	-0.007	21.579	0.019	0.019	0.000	0.000	0.000	0.000
47	A	45	ASN	0	0.016	0.005	20.676	0.037	0.037	0.000	0.000	0.000	0.000
48	A	46	SER	0	-0.028	-0.028	23.675	0.008	0.008	0.000	0.000	0.000	0.000
49	A	47	ASP	-1	-0.928	-0.974	24.970	-0.165	-0.165	0.000	0.000	0.000	0.000
50	A	48	ILE	0	0.001	0.038	21.066	0.003	0.003	0.000	0.000	0.000	0.000
51	A	49	TRP	0	-0.103	-0.058	25.711	0.016	0.016	0.000	0.000	0.000	0.000
52	A	50	ALA	0	0.014	0.011	27.115	0.012	0.012	0.000	0.000	0.000	0.000
53	A	51	VAL	0	0.012	0.004	21.497	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	52	VAL	0	-0.008	0.004	23.392	0.022	0.022	0.000	0.000	0.000	0.000
55	A	53	LEU	0	0.000	0.012	19.062	-0.026	-0.026	0.000	0.000	0.000	0.000
56	A	54	SER	0	-0.006	-0.018	20.080	0.022	0.022	0.000	0.000	0.000	0.000
57	A	55	ALA	0	-0.001	0.002	18.354	-0.019	-0.019	0.000	0.000	0.000	0.000
58	A	56	GLU	-1	-0.777	-0.849	17.003	-0.212	-0.212	0.000	0.000	0.000	0.000
59	A	57	GLY	0	-0.002	0.002	18.979	0.025	0.025	0.000	0.000	0.000	0.000
60	A	58	GLU	-1	-0.928	-0.965	21.318	-0.079	-0.079	0.000	0.000	0.000	0.000
61	A	59	LYS	1	0.870	0.940	20.640	0.029	0.029	0.000	0.000	0.000	0.000
62	A	60	ALA	0	-0.003	-0.026	21.486	0.013	0.013	0.000	0.000	0.000	0.000
63	A	61	PHE	0	0.037	0.073	21.205	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	62	CYS	0	-0.013	-0.003	17.871	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	63	ILE	0	-0.026	-0.016	19.705	0.006	0.006	0.000	0.000	0.000	0.000
66	A	64	GLY	0	-0.017	-0.008	20.019	0.014	0.014	0.000	0.000	0.000	0.000
67	A	65	ALA	0	0.030	0.009	17.048	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	66	ASP	-1	-0.852	-0.913	14.118	0.238	0.238	0.000	0.000	0.000	0.000
69	A	67	VAL	0	-0.009	-0.012	16.137	0.019	0.019	0.000	0.000	0.000	0.000
70	A	68	SER	0	0.005	0.008	17.687	0.025	0.025	0.000	0.000	0.000	0.000
71	A	69	GLY	0	0.038	0.032	15.894	0.008	0.008	0.000	0.000	0.000	0.000
72	A	70	GLY	0	-0.003	-0.013	16.897	-0.032	-0.032	0.000	0.000	0.000	0.000
73	A	71	ALA	0	-0.034	-0.034	15.718	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	72	GLU	-1	-0.853	-0.917	14.763	0.329	0.329	0.000	0.000	0.000	0.000
75	A	73	ARG	1	0.803	0.909	10.644	-0.091	-0.091	0.000	0.000	0.000	0.000
76	A	74	LYS	1	0.844	0.908	15.054	-0.309	-0.309	0.000	0.000	0.000	0.000
77	A	75	THR	0	-0.008	0.006	15.253	-0.024	-0.024	0.000	0.000	0.000	0.000
78	A	76	ARG	1	0.806	0.850	17.325	-0.037	-0.037	0.000	0.000	0.000	0.000
79	A	77	MET	0	0.017	0.023	13.036	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	78	ALA	0	-0.048	0.002	17.493	0.014	0.014	0.000	0.000	0.000	0.000
81	A	79	LEU	0	0.035	0.021	16.842	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	80	GLY	0	0.039	0.024	16.631	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	81	GLY	0	0.039	0.015	15.192	-0.024	-0.024	0.000	0.000	0.000	0.000
84	A	82	GLY	0	0.021	-0.020	15.910	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	83	LEU	0	-0.053	-0.001	19.387	0.015	0.015	0.000	0.000	0.000	0.000
86	A	84	THR	0	0.044	-0.022	21.159	0.014	0.014	0.000	0.000	0.000	0.000
87	A	85	GLY	0	-0.024	-0.015	22.551	0.007	0.007	0.000	0.000	0.000	0.000
88	A	86	ILE	0	-0.041	-0.005	23.043	0.010	0.010	0.000	0.000	0.000	0.000
89	A	87	GLY	0	0.048	0.019	21.639	0.002	0.002	0.000	0.000	0.000	0.000
90	A	88	GLY	0	-0.043	-0.031	21.130	0.013	0.013	0.000	0.000	0.000	0.000
91	A	89	PRO	0	-0.012	-0.008	20.989	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	90	LEU	0	0.001	0.012	22.224	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	91	VAL	0	-0.025	0.000	19.674	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	92	THR	0	-0.001	-0.001	22.874	0.002	0.002	0.000	0.000	0.000	0.000
95	A	93	CYS	0	0.007	0.015	23.029	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	94	LYS	1	0.910	0.946	24.736	0.140	0.140	0.000	0.000	0.000	0.000
97	A	95	LYS	1	0.775	0.884	25.545	0.180	0.180	0.000	0.000	0.000	0.000
98	A	96	PRO	0	-0.016	0.004	27.329	0.002	0.002	0.000	0.000	0.000	0.000
99	A	97	MET	0	-0.001	-0.003	22.387	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	98	VAL	0	-0.006	-0.003	26.482	0.014	0.014	0.000	0.000	0.000	0.000
101	A	99	ALA	0	0.016	0.019	24.807	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	100	ALA	0	-0.014	-0.010	24.642	0.011	0.011	0.000	0.000	0.000	0.000
103	A	101	VAL	0	-0.028	-0.024	24.423	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	102	GLN	0	0.040	-0.010	21.783	0.014	0.014	0.000	0.000	0.000	0.000
105	A	103	GLY	0	-0.004	0.005	25.513	0.001	0.001	0.000	0.000	0.000	0.000
106	A	104	PHE	0	-0.059	-0.043	24.865	0.003	0.003	0.000	0.000	0.000	0.000
107	A	105	CYS	0	0.009	0.032	24.355	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	106	VAL	0	-0.035	-0.024	24.460	0.005	0.005	0.000	0.000	0.000	0.000
109	A	107	GLY	0	0.070	0.042	23.979	0.000	0.000	0.000	0.000	0.000	0.000
110	A	108	GLY	0	0.008	-0.013	21.972	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	109	GLY	0	0.030	0.007	21.386	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	110	PHE	0	-0.004	-0.020	22.277	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	111	GLU	-1	-0.784	-0.905	24.439	-0.033	-0.033	0.000	0.000	0.000	0.000
114	A	112	LEU	0	0.002	0.002	18.876	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	113	ALA	0	0.012	0.007	23.086	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	114	MET	0	-0.057	-0.007	25.297	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	115	CYS	0	-0.097	-0.033	24.350	0.008	0.008	0.000	0.000	0.000	0.000
118	A	116	ALA	0	-0.040	-0.011	25.844	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	117	ASP	-1	-0.797	-0.881	27.230	-0.093	-0.093	0.000	0.000	0.000	0.000
120	A	118	ILE	0	-0.065	-0.032	29.942	0.008	0.008	0.000	0.000	0.000	0.000
121	A	119	ILE	0	0.038	0.021	28.462	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	120	VAL	0	-0.022	-0.001	29.158	0.007	0.007	0.000	0.000	0.000	0.000
123	A	121	ALA	0	0.015	0.005	29.103	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	122	ALA	0	0.041	0.022	29.445	0.002	0.002	0.000	0.000	0.000	0.000
125	A	123	ASP	-1	-0.892	-0.962	31.153	-0.053	-0.053	0.000	0.000	0.000	0.000
126	A	124	THR	0	-0.020	-0.015	29.278	0.005	0.005	0.000	0.000	0.000	0.000
127	A	125	ALA	0	-0.054	-0.006	29.380	0.004	0.004	0.000	0.000	0.000	0.000
128	A	126	GLN	0	-0.022	-0.019	29.390	0.012	0.012	0.000	0.000	0.000	0.000
129	A	127	PHE	0	0.053	0.022	28.585	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	128	GLY	0	0.029	0.005	29.253	0.005	0.005	0.000	0.000	0.000	0.000
131	A	129	LEU	0	0.009	0.010	28.309	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	130	PRO	0	0.025	0.016	27.141	0.002	0.002	0.000	0.000	0.000	0.000
133	A	131	GLU	-1	-0.833	-0.922	25.709	0.023	0.023	0.000	0.000	0.000	0.000
134	A	132	THR	0	0.017	-0.003	29.162	0.006	0.006	0.000	0.000	0.000	0.000
135	A	133	LYS	1	0.831	0.923	32.395	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	134	VAL	0	-0.060	-0.042	27.274	0.003	0.003	0.000	0.000	0.000	0.000
137	A	135	GLY	0	-0.014	0.015	30.315	0.007	0.007	0.000	0.000	0.000	0.000
138	A	136	ILE	0	-0.039	-0.021	24.947	0.007	0.007	0.000	0.000	0.000	0.000
139	A	137	ILE	0	0.020	-0.010	28.855	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	138	GLY	0	0.008	0.008	27.174	0.007	0.007	0.000	0.000	0.000	0.000
141	A	139	GLU	-1	-0.803	-0.867	24.523	0.039	0.039	0.000	0.000	0.000	0.000
142	A	140	CYS	0	-0.020	0.003	28.002	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	141	GLY	0	0.036	0.029	28.944	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	142	VAL	0	0.016	0.002	25.657	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	143	VAL	0	0.034	-0.001	28.668	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	144	HIS	0	-0.030	-0.023	30.938	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	145	ARG	1	0.853	0.921	26.180	0.046	0.046	0.000	0.000	0.000	0.000
148	A	146	ALA	0	0.089	0.042	31.909	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	147	MET	0	-0.045	-0.023	33.673	0.000	0.000	0.000	0.000	0.000	0.000
150	A	148	ARG	1	0.803	0.894	34.462	0.022	0.022	0.000	0.000	0.000	0.000
151	A	149	GLN	0	-0.010	-0.008	30.689	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	150	LEU	0	-0.002	0.023	35.033	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	151	PRO	0	0.012	0.009	38.071	0.002	0.002	0.000	0.000	0.000	0.000
154	A	152	TYR	0	0.045	0.014	40.705	0.001	0.001	0.000	0.000	0.000	0.000
155	A	153	HIS	0	0.043	-0.001	41.180	0.002	0.002	0.000	0.000	0.000	0.000
156	A	154	ILE	0	0.040	0.040	38.413	0.002	0.002	0.000	0.000	0.000	0.000
157	A	155	ALA	0	0.022	0.017	36.920	0.001	0.001	0.000	0.000	0.000	0.000
158	A	156	LEU	0	0.000	-0.017	36.956	0.003	0.003	0.000	0.000	0.000	0.000
159	A	157	GLN	0	0.006	0.021	38.692	0.003	0.003	0.000	0.000	0.000	0.000
160	A	158	LEU	0	0.003	0.010	32.965	0.003	0.003	0.000	0.000	0.000	0.000
161	A	159	ILE	0	-0.034	-0.010	33.677	0.004	0.004	0.000	0.000	0.000	0.000
162	A	160	LEU	0	-0.037	-0.025	34.781	0.005	0.005	0.000	0.000	0.000	0.000
163	A	161	THR	0	-0.046	-0.029	37.338	0.003	0.003	0.000	0.000	0.000	0.000
164	A	162	GLY	0	-0.003	0.015	33.191	0.003	0.003	0.000	0.000	0.000	0.000
165	A	163	GLU	-1	-0.936	-0.964	32.871	0.011	0.011	0.000	0.000	0.000	0.000
166	A	164	ARG	1	0.833	0.899	29.742	0.002	0.002	0.000	0.000	0.000	0.000
167	A	165	ILE	0	0.040	0.035	33.748	0.001	0.001	0.000	0.000	0.000	0.000
168	A	166	LYS	1	0.955	0.970	33.746	0.016	0.016	0.000	0.000	0.000	0.000
169	A	167	ALA	0	0.066	0.033	33.489	0.000	0.000	0.000	0.000	0.000	0.000
170	A	168	ASP	-1	-0.876	-0.941	35.005	-0.031	-0.031	0.000	0.000	0.000	0.000
171	A	169	GLU	-1	-0.848	-0.914	38.361	-0.019	-0.019	0.000	0.000	0.000	0.000
172	A	170	ALA	0	0.011	-0.008	34.531	0.000	0.000	0.000	0.000	0.000	0.000
173	A	171	ARG	1	0.888	0.945	36.572	0.050	0.050	0.000	0.000	0.000	0.000
174	A	172	HIS	0	-0.086	-0.028	38.131	0.000	0.000	0.000	0.000	0.000	0.000
175	A	173	TYR	0	-0.087	-0.067	39.044	0.001	0.001	0.000	0.000	0.000	0.000
176	A	174	GLY	0	-0.035	-0.014	38.751	0.000	0.000	0.000	0.000	0.000	0.000
177	A	175	LEU	0	-0.013	0.011	32.214	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	176	VAL	0	0.007	0.005	31.945	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	177	ASN	0	0.003	-0.007	33.854	0.002	0.002	0.000	0.000	0.000	0.000
180	A	178	GLU	-1	-0.856	-0.916	34.516	-0.080	-0.080	0.000	0.000	0.000	0.000
181	A	179	VAL	0	-0.012	-0.009	34.023	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	180	VAL	0	-0.023	0.007	32.326	0.002	0.002	0.000	0.000	0.000	0.000
183	A	181	PRO	0	0.082	0.036	33.663	0.001	0.001	0.000	0.000	0.000	0.000
184	A	182	PHE	0	0.021	-0.004	24.989	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	183	ALA	0	-0.009	-0.010	29.500	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	184	GLU	-1	-0.813	-0.891	30.859	-0.085	-0.085	0.000	0.000	0.000	0.000
187	A	185	LEU	0	0.000	0.010	26.226	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	186	GLU	-1	-0.839	-0.917	23.379	-0.201	-0.201	0.000	0.000	0.000	0.000
189	A	187	GLU	-1	-0.867	-0.931	27.418	-0.105	-0.105	0.000	0.000	0.000	0.000
190	A	188	ALA	0	0.013	0.012	30.537	0.002	0.002	0.000	0.000	0.000	0.000
191	A	189	ALA	0	-0.020	-0.013	27.294	0.002	0.002	0.000	0.000	0.000	0.000
192	A	190	LEU	0	0.049	0.013	26.813	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	191	ARG	1	0.729	0.849	29.707	0.092	0.092	0.000	0.000	0.000	0.000
194	A	192	TRP	0	-0.012	-0.038	31.349	0.007	0.007	0.000	0.000	0.000	0.000
195	A	193	ALA	0	0.039	0.024	28.627	0.003	0.003	0.000	0.000	0.000	0.000
196	A	194	SER	0	-0.052	-0.036	30.659	0.000	0.000	0.000	0.000	0.000	0.000
197	A	195	LYS	1	0.856	0.943	33.266	0.087	0.087	0.000	0.000	0.000	0.000
198	A	196	LEU	0	-0.011	-0.004	30.714	0.004	0.004	0.000	0.000	0.000	0.000
199	A	197	ASN	0	0.001	-0.012	29.155	0.005	0.005	0.000	0.000	0.000	0.000
200	A	198	ALA	0	-0.030	0.002	33.635	0.001	0.001	0.000	0.000	0.000	0.000
201	A	199	ALA	0	0.000	0.020	36.851	0.006	0.006	0.000	0.000	0.000	0.000
202	A	200	SER	0	0.010	0.009	36.761	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	201	PRO	0	0.080	0.044	32.665	0.002	0.002	0.000	0.000	0.000	0.000
204	A	202	LEU	0	0.000	-0.012	32.959	0.000	0.000	0.000	0.000	0.000	0.000
205	A	203	ALA	0	0.016	0.008	35.341	0.003	0.003	0.000	0.000	0.000	0.000
206	A	204	VAL	0	0.007	0.006	33.328	0.004	0.004	0.000	0.000	0.000	0.000
207	A	205	GLN	0	-0.003	-0.012	30.465	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	206	ALA	0	-0.005	0.000	33.326	0.003	0.003	0.000	0.000	0.000	0.000
209	A	207	ALA	0	-0.014	-0.007	36.258	0.005	0.005	0.000	0.000	0.000	0.000
210	A	208	LYS	1	0.818	0.905	27.772	0.112	0.112	0.000	0.000	0.000	0.000
211	A	209	ALA	0	-0.013	-0.014	33.272	0.004	0.004	0.000	0.000	0.000	0.000
212	A	210	ALA	0	-0.013	-0.016	34.348	0.005	0.005	0.000	0.000	0.000	0.000
213	A	211	ALA	0	-0.013	-0.003	36.716	0.004	0.004	0.000	0.000	0.000	0.000
214	A	212	LEU	0	0.004	-0.007	31.353	0.004	0.004	0.000	0.000	0.000	0.000
215	A	213	GLY	0	-0.014	0.008	35.204	0.004	0.004	0.000	0.000	0.000	0.000
216	A	214	ARG	1	0.824	0.895	36.034	0.041	0.041	0.000	0.000	0.000	0.000
217	A	215	LEU	0	0.038	0.035	35.656	0.003	0.003	0.000	0.000	0.000	0.000
218	A	216	GLY	0	-0.049	-0.025	38.425	0.002	0.002	0.000	0.000	0.000	0.000
219	A	217	HIS	0	-0.009	0.005	38.287	0.002	0.002	0.000	0.000	0.000	0.000
220	A	218	PRO	0	0.024	0.014	42.673	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	219	LEU	0	0.070	0.031	45.897	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	220	GLU	-1	-0.877	-0.950	47.170	-0.024	-0.024	0.000	0.000	0.000	0.000
223	A	221	VAL	0	-0.021	-0.016	44.181	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	222	ALA	0	-0.003	-0.004	43.407	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	223	LEU	0	-0.027	-0.014	44.458	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	224	MET	0	-0.062	-0.012	47.289	0.000	0.000	0.000	0.000	0.000	0.000
227	A	225	THR	0	-0.068	-0.028	41.010	0.000	0.000	0.000	0.000	0.000	0.000
228	A	226	ARG	1	0.849	0.932	42.478	0.040	0.040	0.000	0.000	0.000	0.000
229	A	227	PHE	0	0.023	0.003	38.139	0.000	0.000	0.000	0.000	0.000	0.000
230	A	228	GLU	-1	-0.841	-0.940	36.816	-0.053	-0.053	0.000	0.000	0.000	0.000
231	A	229	PRO	0	-0.006	-0.004	34.407	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	230	ILE	0	-0.006	-0.008	36.888	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	231	GLU	-1	-0.847	-0.906	40.319	-0.047	-0.047	0.000	0.000	0.000	0.000
234	A	232	GLU	-1	-0.933	-0.965	36.549	-0.074	-0.074	0.000	0.000	0.000	0.000
235	A	233	TYR	0	-0.027	-0.022	38.638	0.000	0.000	0.000	0.000	0.000	0.000
236	A	234	ALA	0	-0.010	0.000	40.322	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	235	ALA	0	0.005	0.005	40.991	0.002	0.002	0.000	0.000	0.000	0.000
238	A	236	THR	0	-0.053	-0.025	37.636	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	237	GLU	-1	-0.773	-0.901	38.809	-0.069	-0.069	0.000	0.000	0.000	0.000
240	A	238	ASP	-1	-0.749	-0.878	36.980	-0.095	-0.095	0.000	0.000	0.000	0.000
241	A	239	LYS	1	0.862	0.941	40.253	0.058	0.058	0.000	0.000	0.000	0.000
242	A	240	LYS	1	0.835	0.894	42.907	0.071	0.071	0.000	0.000	0.000	0.000
243	A	241	GLU	-1	-0.785	-0.872	41.663	-0.070	-0.070	0.000	0.000	0.000	0.000
244	A	242	GLY	0	0.013	0.007	43.954	0.001	0.001	0.000	0.000	0.000	0.000
245	A	243	GLU	-1	-0.847	-0.908	45.275	-0.051	-0.051	0.000	0.000	0.000	0.000
246	A	244	ARG	1	0.856	0.938	43.602	0.070	0.070	0.000	0.000	0.000	0.000
247	A	245	ALA	0	0.027	0.022	46.008	0.002	0.002	0.000	0.000	0.000	0.000
248	A	246	ALA	0	0.016	0.019	48.143	0.002	0.002	0.000	0.000	0.000	0.000
249	A	247	GLY	0	-0.007	-0.012	50.577	0.003	0.003	0.000	0.000	0.000	0.000
250	A	248	GLU	-1	-0.863	-0.918	49.755	-0.056	-0.056	0.000	0.000	0.000	0.000
251	A	249	ARG	1	0.788	0.895	52.274	0.045	0.045	0.000	0.000	0.000	0.000
252	A	250	ARG	1	0.758	0.849	45.102	0.065	0.065	0.000	0.000	0.000	0.000
253	A	251	LYS	1	0.922	0.948	39.754	0.086	0.086	0.000	0.000	0.000	0.000
254	A	252	PRO	0	0.020	0.021	42.387	0.000	0.000	0.000	0.000	0.000	0.000
255	A	253	VAL	0	-0.047	-0.028	38.541	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	254	TRP	0	-0.048	-0.026	36.549	0.002	0.002	0.000	0.000	0.000	0.000
257	A	255	THR	0	-0.050	-0.047	34.908	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	256	GLY	0	0.012	-0.004	32.663	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	257	LYS	1	0.919	0.986	29.602	0.137	0.137	0.000	0.000	0.000	0.000

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