FMO DATABASE

FMODB ID: 49KKN

Calculation Name: 4ZOQ-I-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZOQ

Chain ID: I

ChEMBL ID:

UniProt ID: Q65DC7

Base Structure: X-ray

Registration Date: 2023-06-26

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	337
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5285162.516132
FMO2-HF: Nuclear repulsion	5156017.216423
FMO2-HF: Total energy	-129145.299709
FMO2-MP2: Total energy	-129522.873316

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(I:104:VAL)

Summations of interaction energy for fragment #1(I:104:VAL)

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.
-0.172	1.057	-0.004	-0.542	-0.683	0.001

Interaction energy analysis for fragmet #1(I:104:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : -0.013

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	I	106	SER	0	-0.060	-0.029	3.759	-1.275	-0.046	-0.004	-0.542	-0.683	0.001
4	I	107	GLY	0	0.081	0.046	6.315	0.420	0.420	0.000	0.000	0.000	0.000
5	I	108	SER	0	-0.036	-0.031	7.773	-0.069	-0.069	0.000	0.000	0.000	0.000
6	I	109	PRO	0	0.030	0.017	11.135	0.055	0.055	0.000	0.000	0.000	0.000
7	I	110	ALA	0	-0.014	-0.011	14.352	0.034	0.034	0.000	0.000	0.000	0.000
8	I	111	TRP	0	-0.078	-0.023	16.030	0.002	0.002	0.000	0.000	0.000	0.000
9	I	112	GLY	0	0.042	0.012	17.209	0.002	0.002	0.000	0.000	0.000	0.000
10	I	113	LEU	0	-0.060	-0.038	16.940	-0.011	-0.011	0.000	0.000	0.000	0.000
11	I	114	ASP	-1	-0.897	-0.947	20.137	0.023	0.023	0.000	0.000	0.000	0.000
12	I	115	GLY	0	-0.013	0.006	16.951	-0.004	-0.004	0.000	0.000	0.000	0.000
13	I	116	ILE	0	-0.025	-0.011	17.405	-0.024	-0.024	0.000	0.000	0.000	0.000
14	I	117	LEU	0	-0.003	-0.016	13.296	-0.007	-0.007	0.000	0.000	0.000	0.000
15	I	118	GLU	-1	-0.847	-0.912	16.930	-0.102	-0.102	0.000	0.000	0.000	0.000
16	I	119	LEU	0	-0.019	-0.014	20.002	-0.005	-0.005	0.000	0.000	0.000	0.000
17	I	120	LYS	1	0.873	0.932	10.698	0.222	0.222	0.000	0.000	0.000	0.000
18	I	121	GLU	-1	-0.877	-0.927	17.377	-0.123	-0.123	0.000	0.000	0.000	0.000
19	I	122	TYR	0	-0.007	-0.031	19.885	0.006	0.006	0.000	0.000	0.000	0.000
20	I	123	LEU	0	-0.006	-0.007	18.066	0.013	0.013	0.000	0.000	0.000	0.000
21	I	124	TRP	0	0.002	-0.001	18.501	-0.003	-0.003	0.000	0.000	0.000	0.000
22	I	125	PHE	0	0.006	-0.001	19.031	-0.007	-0.007	0.000	0.000	0.000	0.000
23	I	126	ALA	0	0.042	0.029	17.968	0.001	0.001	0.000	0.000	0.000	0.000
24	I	127	ALA	0	0.007	0.030	14.677	0.005	0.005	0.000	0.000	0.000	0.000
25	I	128	LYS	1	0.810	0.881	15.448	0.058	0.058	0.000	0.000	0.000	0.000
26	I	129	GLN	0	-0.007	-0.005	18.147	0.001	0.001	0.000	0.000	0.000	0.000
27	I	130	THR	0	-0.043	-0.047	14.374	0.006	0.006	0.000	0.000	0.000	0.000
28	I	131	ASP	-1	-0.839	-0.911	12.344	-0.238	-0.238	0.000	0.000	0.000	0.000
29	I	132	SER	0	-0.041	-0.023	10.032	-0.051	-0.051	0.000	0.000	0.000	0.000
30	I	133	TYR	0	0.006	-0.008	9.871	-0.041	-0.041	0.000	0.000	0.000	0.000
31	I	134	ARG	1	0.864	0.932	7.359	0.570	0.570	0.000	0.000	0.000	0.000
32	I	135	THR	0	0.022	0.013	10.110	0.051	0.051	0.000	0.000	0.000	0.000
33	I	136	TYR	0	-0.021	-0.033	11.132	0.017	0.017	0.000	0.000	0.000	0.000
34	I	137	GLN	0	-0.044	-0.013	6.603	0.052	0.052	0.000	0.000	0.000	0.000
35	I	138	ILE	0	-0.097	-0.043	10.959	-0.028	-0.028	0.000	0.000	0.000	0.000
36	I	139	GLU	-1	-0.808	-0.925	14.039	0.139	0.139	0.000	0.000	0.000	0.000
37	I	140	ARG	1	0.801	0.896	13.925	-0.288	-0.288	0.000	0.000	0.000	0.000
38	I	141	GLY	0	-0.006	-0.021	17.099	-0.013	-0.013	0.000	0.000	0.000	0.000
39	I	142	HIS	0	0.028	-0.001	20.857	0.002	0.002	0.000	0.000	0.000	0.000
40	I	143	PRO	0	0.074	0.038	22.702	-0.013	-0.013	0.000	0.000	0.000	0.000
41	I	144	ASP	-1	-0.848	-0.884	25.524	0.083	0.083	0.000	0.000	0.000	0.000
42	I	145	VAL	0	-0.059	-0.015	26.023	-0.010	-0.010	0.000	0.000	0.000	0.000
43	I	146	LYS	1	0.832	0.905	27.594	-0.054	-0.054	0.000	0.000	0.000	0.000
44	I	147	VAL	0	-0.028	-0.020	27.187	-0.006	-0.006	0.000	0.000	0.000	0.000
45	I	148	ALA	0	-0.023	-0.002	30.363	0.001	0.001	0.000	0.000	0.000	0.000
46	I	149	LEU	0	-0.015	-0.011	31.135	-0.003	-0.003	0.000	0.000	0.000	0.000
47	I	150	ILE	0	-0.001	0.001	33.753	0.000	0.000	0.000	0.000	0.000	0.000
48	I	151	ASP	-1	-0.743	-0.849	34.774	0.016	0.016	0.000	0.000	0.000	0.000
49	I	152	SER	0	-0.040	-0.051	37.171	0.000	0.000	0.000	0.000	0.000	0.000
50	I	153	GLY	0	0.005	0.006	36.832	0.000	0.000	0.000	0.000	0.000	0.000
51	I	154	LEU	0	-0.011	-0.019	29.573	0.000	0.000	0.000	0.000	0.000	0.000
52	I	155	ASP	-1	-0.833	-0.918	31.039	0.048	0.048	0.000	0.000	0.000	0.000
53	I	156	LEU	0	-0.019	-0.014	30.653	0.005	0.005	0.000	0.000	0.000	0.000
54	I	157	ASP	-1	-0.792	-0.876	30.150	0.078	0.078	0.000	0.000	0.000	0.000
55	I	158	HIS	0	-0.020	0.000	24.755	0.009	0.009	0.000	0.000	0.000	0.000
56	I	159	PRO	0	-0.017	-0.023	23.730	0.007	0.007	0.000	0.000	0.000	0.000
57	I	160	ASP	-1	-0.717	-0.826	21.168	0.100	0.100	0.000	0.000	0.000	0.000
58	I	161	LEU	0	-0.018	-0.006	22.408	0.007	0.007	0.000	0.000	0.000	0.000
59	I	162	LYS	1	0.831	0.911	25.223	-0.092	-0.092	0.000	0.000	0.000	0.000
60	I	163	ALA	0	-0.014	-0.002	22.675	0.000	0.000	0.000	0.000	0.000	0.000
61	I	164	SER	0	0.036	0.007	22.814	0.002	0.002	0.000	0.000	0.000	0.000
62	I	165	VAL	0	-0.071	-0.025	25.374	-0.009	-0.009	0.000	0.000	0.000	0.000
63	I	166	ASN	0	0.007	0.003	29.103	0.007	0.007	0.000	0.000	0.000	0.000
64	I	167	THR	0	0.043	0.011	30.876	-0.002	-0.002	0.000	0.000	0.000	0.000
65	I	168	ASN	0	-0.073	-0.028	32.975	0.001	0.001	0.000	0.000	0.000	0.000
66	I	169	GLY	0	0.007	0.012	34.812	-0.005	-0.005	0.000	0.000	0.000	0.000
67	I	170	GLY	0	0.051	0.007	35.349	0.002	0.002	0.000	0.000	0.000	0.000
68	I	171	TRP	0	-0.019	0.005	37.777	0.000	0.000	0.000	0.000	0.000	0.000
69	I	172	ASN	0	0.004	0.001	40.759	-0.002	-0.002	0.000	0.000	0.000	0.000
70	I	173	TYR	0	-0.085	-0.091	41.858	0.000	0.000	0.000	0.000	0.000	0.000
71	I	174	ILE	0	-0.054	-0.014	44.853	-0.002	-0.002	0.000	0.000	0.000	0.000
72	I	175	ASP	-1	-0.812	-0.907	45.776	0.022	0.022	0.000	0.000	0.000	0.000
73	I	176	GLY	0	-0.057	-0.011	47.543	0.000	0.000	0.000	0.000	0.000	0.000
74	I	177	LYS	1	0.844	0.921	44.138	-0.027	-0.027	0.000	0.000	0.000	0.000
75	I	178	PRO	0	0.041	0.016	40.977	0.000	0.000	0.000	0.000	0.000	0.000
76	I	179	VAL	0	-0.060	-0.037	36.571	-0.002	-0.002	0.000	0.000	0.000	0.000
77	I	180	SER	0	0.029	-0.001	39.008	0.002	0.002	0.000	0.000	0.000	0.000
78	I	181	GLY	0	0.005	0.007	36.321	0.000	0.000	0.000	0.000	0.000	0.000
79	I	182	ASP	-1	-0.729	-0.827	34.669	0.025	0.025	0.000	0.000	0.000	0.000
80	I	183	PRO	0	0.019	0.027	37.139	-0.001	-0.001	0.000	0.000	0.000	0.000
81	I	184	THR	0	-0.013	-0.010	38.131	-0.002	-0.002	0.000	0.000	0.000	0.000
82	I	185	GLY	0	0.020	-0.003	34.465	-0.002	-0.002	0.000	0.000	0.000	0.000
83	I	186	HIS	1	0.863	0.914	33.067	-0.011	-0.011	0.000	0.000	0.000	0.000
84	I	187	GLY	0	0.015	0.011	32.952	0.000	0.000	0.000	0.000	0.000	0.000
85	I	188	THR	0	0.041	-0.026	29.448	0.005	0.005	0.000	0.000	0.000	0.000
86	I	189	GLN	0	-0.027	0.001	28.807	0.004	0.004	0.000	0.000	0.000	0.000
87	I	190	THR	0	-0.067	-0.059	28.107	-0.001	-0.001	0.000	0.000	0.000	0.000
88	I	191	ALA	0	0.002	-0.008	28.202	0.002	0.002	0.000	0.000	0.000	0.000
89	I	192	GLY	0	0.062	0.041	24.660	0.007	0.007	0.000	0.000	0.000	0.000
90	I	193	MET	0	-0.055	-0.029	23.424	0.005	0.005	0.000	0.000	0.000	0.000
91	I	194	ILE	0	-0.036	-0.005	23.993	-0.002	-0.002	0.000	0.000	0.000	0.000
92	I	195	ASN	0	0.002	-0.011	21.547	-0.001	-0.001	0.000	0.000	0.000	0.000
93	I	196	ILE	0	-0.002	0.009	17.770	0.013	0.013	0.000	0.000	0.000	0.000
94	I	197	ILE	0	-0.067	-0.012	17.897	0.000	0.000	0.000	0.000	0.000	0.000
95	I	198	ALA	0	-0.011	-0.014	18.305	0.013	0.013	0.000	0.000	0.000	0.000
96	I	199	PRO	0	-0.001	0.009	16.735	-0.005	-0.005	0.000	0.000	0.000	0.000
97	I	200	ASP	-1	-0.813	-0.873	17.831	0.238	0.238	0.000	0.000	0.000	0.000
98	I	201	VAL	0	-0.076	-0.016	21.129	-0.006	-0.006	0.000	0.000	0.000	0.000
99	I	202	THR	0	-0.011	-0.022	24.384	-0.002	-0.002	0.000	0.000	0.000	0.000
100	I	203	ILE	0	-0.043	-0.024	25.434	-0.009	-0.009	0.000	0.000	0.000	0.000
101	I	204	THR	0	0.009	-0.016	29.297	0.003	0.003	0.000	0.000	0.000	0.000
102	I	205	PRO	0	-0.058	-0.009	32.897	-0.004	-0.004	0.000	0.000	0.000	0.000
103	I	206	TYR	0	-0.019	-0.063	35.122	0.001	0.001	0.000	0.000	0.000	0.000
104	I	207	GLN	0	-0.019	-0.002	38.561	0.000	0.000	0.000	0.000	0.000	0.000
105	I	208	VAL	0	-0.031	-0.025	40.174	-0.001	-0.001	0.000	0.000	0.000	0.000
106	I	209	LEU	0	-0.068	-0.033	39.190	-0.002	-0.002	0.000	0.000	0.000	0.000
107	I	210	ASP	-1	-0.822	-0.931	42.066	0.017	0.017	0.000	0.000	0.000	0.000
108	I	211	GLU	-1	-0.939	-0.961	43.391	0.009	0.009	0.000	0.000	0.000	0.000
109	I	212	LYS	1	0.907	0.961	44.882	-0.009	-0.009	0.000	0.000	0.000	0.000
110	I	213	GLY	0	-0.021	-0.005	44.797	-0.001	-0.001	0.000	0.000	0.000	0.000
111	I	214	GLY	0	0.061	0.012	44.924	0.002	0.002	0.000	0.000	0.000	0.000
112	I	215	ASP	-1	-0.833	-0.907	45.928	0.012	0.012	0.000	0.000	0.000	0.000
113	I	216	SER	0	0.011	0.002	46.297	0.001	0.001	0.000	0.000	0.000	0.000
114	I	217	TYR	0	-0.016	-0.011	47.034	0.001	0.001	0.000	0.000	0.000	0.000
115	I	218	ASN	0	0.055	0.011	45.668	0.002	0.002	0.000	0.000	0.000	0.000
116	I	219	ILE	0	0.010	0.023	41.624	0.002	0.002	0.000	0.000	0.000	0.000
117	I	220	MET	0	-0.061	-0.038	43.102	0.001	0.001	0.000	0.000	0.000	0.000
118	I	221	LYS	1	0.869	0.946	44.912	-0.019	-0.019	0.000	0.000	0.000	0.000
119	I	222	ALA	0	0.074	0.042	40.552	0.001	0.001	0.000	0.000	0.000	0.000
120	I	223	MET	0	-0.067	-0.028	40.130	0.001	0.001	0.000	0.000	0.000	0.000
121	I	224	VAL	0	-0.038	-0.024	40.917	0.001	0.001	0.000	0.000	0.000	0.000
122	I	225	ASP	-1	-0.796	-0.879	42.505	0.028	0.028	0.000	0.000	0.000	0.000
123	I	226	ALA	0	0.031	0.032	37.088	0.002	0.002	0.000	0.000	0.000	0.000
124	I	227	VAL	0	-0.052	-0.026	37.909	0.003	0.003	0.000	0.000	0.000	0.000
125	I	228	ASN	0	-0.012	0.007	39.803	0.001	0.001	0.000	0.000	0.000	0.000
126	I	229	ASP	-1	-0.839	-0.880	37.868	0.042	0.042	0.000	0.000	0.000	0.000
127	I	230	GLY	0	-0.031	-0.005	37.112	0.004	0.004	0.000	0.000	0.000	0.000
128	I	231	HIS	0	-0.018	0.005	32.683	0.008	0.008	0.000	0.000	0.000	0.000
129	I	232	GLU	-1	-0.735	-0.858	30.716	0.059	0.059	0.000	0.000	0.000	0.000
130	I	233	VAL	0	-0.035	-0.018	28.919	-0.005	-0.005	0.000	0.000	0.000	0.000
131	I	234	ILE	0	0.013	0.018	32.205	0.002	0.002	0.000	0.000	0.000	0.000
132	I	235	ASN	0	-0.004	-0.012	31.296	-0.004	-0.004	0.000	0.000	0.000	0.000
133	I	236	ILE	0	-0.017	-0.007	33.450	0.001	0.001	0.000	0.000	0.000	0.000
134	I	237	SER	0	-0.005	0.003	32.333	-0.002	-0.002	0.000	0.000	0.000	0.000
135	I	238	THR	0	0.015	-0.008	35.337	-0.002	-0.002	0.000	0.000	0.000	0.000
136	I	239	GLY	0	0.032	0.015	39.133	0.000	0.000	0.000	0.000	0.000	0.000
137	I	240	SER	0	-0.014	-0.002	42.447	0.000	0.000	0.000	0.000	0.000	0.000
138	I	241	TYR	0	0.000	-0.004	42.373	-0.001	-0.001	0.000	0.000	0.000	0.000
139	I	242	THR	0	-0.018	0.012	48.123	0.000	0.000	0.000	0.000	0.000	0.000
140	I	243	SER	0	0.047	0.015	50.753	-0.001	-0.001	0.000	0.000	0.000	0.000
141	I	244	LEU	0	-0.012	0.000	52.000	0.001	0.001	0.000	0.000	0.000	0.000
142	I	245	ASP	-1	-0.785	-0.888	55.727	0.003	0.003	0.000	0.000	0.000	0.000
143	I	246	ARG	1	0.806	0.858	58.405	-0.005	-0.005	0.000	0.000	0.000	0.000
144	I	247	GLU	-1	-0.746	-0.840	58.009	0.006	0.006	0.000	0.000	0.000	0.000
145	I	248	GLY	0	0.027	0.016	54.530	0.001	0.001	0.000	0.000	0.000	0.000
146	I	249	LYS	1	0.860	0.912	53.770	-0.002	-0.002	0.000	0.000	0.000	0.000
147	I	250	VAL	0	-0.029	-0.007	54.665	0.001	0.001	0.000	0.000	0.000	0.000
148	I	251	LEU	0	0.038	0.025	50.345	0.001	0.001	0.000	0.000	0.000	0.000
149	I	252	MET	0	0.027	0.018	47.903	0.000	0.000	0.000	0.000	0.000	0.000
150	I	253	LYS	1	0.913	0.957	50.044	-0.007	-0.007	0.000	0.000	0.000	0.000
151	I	254	ALA	0	-0.025	-0.012	51.525	0.001	0.001	0.000	0.000	0.000	0.000
152	I	255	TYR	0	0.123	0.030	43.924	0.001	0.001	0.000	0.000	0.000	0.000
153	I	256	GLN	0	-0.039	-0.021	45.245	0.000	0.000	0.000	0.000	0.000	0.000
154	I	257	ARG	1	0.896	0.946	47.148	-0.012	-0.012	0.000	0.000	0.000	0.000
155	I	258	ALA	0	0.067	0.046	44.628	0.001	0.001	0.000	0.000	0.000	0.000
156	I	259	ALA	0	0.041	0.021	42.411	0.001	0.001	0.000	0.000	0.000	0.000
157	I	260	ASN	0	-0.038	-0.034	42.613	0.001	0.001	0.000	0.000	0.000	0.000
158	I	261	TYR	0	-0.024	-0.021	43.568	0.000	0.000	0.000	0.000	0.000	0.000
159	I	262	ALA	0	0.080	0.049	39.081	0.002	0.002	0.000	0.000	0.000	0.000
160	I	263	ALA	0	0.006	0.003	40.099	0.001	0.001	0.000	0.000	0.000	0.000
161	I	264	LYS	1	0.801	0.895	41.201	-0.022	-0.022	0.000	0.000	0.000	0.000
162	I	265	HIS	0	-0.010	-0.005	40.596	0.000	0.000	0.000	0.000	0.000	0.000
163	I	266	GLN	0	-0.039	-0.021	36.446	0.002	0.002	0.000	0.000	0.000	0.000
164	I	267	VAL	0	0.035	0.044	35.446	0.001	0.001	0.000	0.000	0.000	0.000
165	I	268	LEU	0	-0.035	-0.015	30.947	-0.004	-0.004	0.000	0.000	0.000	0.000
166	I	269	VAL	0	0.017	-0.002	34.716	0.002	0.002	0.000	0.000	0.000	0.000
167	I	270	PHE	0	0.033	0.017	30.636	-0.003	-0.003	0.000	0.000	0.000	0.000
168	I	271	SER	0	0.032	0.004	34.122	0.002	0.002	0.000	0.000	0.000	0.000
169	I	272	SER	0	-0.009	0.009	34.920	-0.002	-0.002	0.000	0.000	0.000	0.000
170	I	273	ALA	0	0.030	0.006	35.815	0.001	0.001	0.000	0.000	0.000	0.000
171	I	274	GLY	0	-0.005	-0.003	37.557	0.000	0.000	0.000	0.000	0.000	0.000
172	I	275	ASN	0	0.005	0.012	36.002	-0.002	-0.002	0.000	0.000	0.000	0.000
173	I	276	LYS	1	0.862	0.913	39.487	0.004	0.004	0.000	0.000	0.000	0.000
174	I	277	GLY	0	0.093	0.063	41.218	0.000	0.000	0.000	0.000	0.000	0.000
175	I	278	VAL	0	-0.056	-0.029	42.201	0.000	0.000	0.000	0.000	0.000	0.000
176	I	279	ASN	0	0.024	-0.013	43.459	0.001	0.001	0.000	0.000	0.000	0.000
177	I	280	LEU	0	0.019	-0.002	42.139	0.001	0.001	0.000	0.000	0.000	0.000
178	I	281	ASP	-1	-0.822	-0.887	45.707	-0.005	-0.005	0.000	0.000	0.000	0.000
179	I	282	GLU	-1	-0.884	-0.929	48.237	-0.011	-0.011	0.000	0.000	0.000	0.000
180	I	283	MET	0	-0.006	0.035	47.136	0.000	0.000	0.000	0.000	0.000	0.000
181	I	284	ARG	1	0.945	0.981	49.282	0.000	0.000	0.000	0.000	0.000	0.000
182	I	285	LYS	1	0.850	0.916	51.687	0.007	0.007	0.000	0.000	0.000	0.000
183	I	286	THR	0	-0.038	-0.033	53.542	0.000	0.000	0.000	0.000	0.000	0.000
184	I	287	GLU	-1	-0.770	-0.863	51.180	-0.004	-0.004	0.000	0.000	0.000	0.000
185	I	288	ASN	0	-0.052	-0.017	54.890	0.001	0.001	0.000	0.000	0.000	0.000
186	I	289	LYS	1	0.864	0.923	50.722	0.002	0.002	0.000	0.000	0.000	0.000
187	I	290	VAL	0	-0.020	-0.028	47.161	-0.001	-0.001	0.000	0.000	0.000	0.000
188	I	291	HIS	0	0.038	0.016	40.286	0.001	0.001	0.000	0.000	0.000	0.000
189	I	292	LEU	0	-0.047	-0.005	44.414	0.000	0.000	0.000	0.000	0.000	0.000
190	I	293	PRO	0	0.072	0.018	40.167	0.000	0.000	0.000	0.000	0.000	0.000
191	I	294	SER	0	-0.022	-0.034	39.512	0.000	0.000	0.000	0.000	0.000	0.000
192	I	295	ALA	0	0.016	0.017	40.848	0.000	0.000	0.000	0.000	0.000	0.000
193	I	296	LEU	0	-0.085	-0.025	43.105	0.000	0.000	0.000	0.000	0.000	0.000
194	I	297	LYS	1	0.900	0.941	42.507	-0.008	-0.008	0.000	0.000	0.000	0.000
195	I	298	HIS	0	-0.012	-0.027	40.363	0.000	0.000	0.000	0.000	0.000	0.000
196	I	299	VAL	0	0.000	0.030	38.355	0.002	0.002	0.000	0.000	0.000	0.000
197	I	300	VAL	0	-0.029	-0.009	33.341	-0.002	-0.002	0.000	0.000	0.000	0.000
198	I	301	SER	0	-0.004	-0.026	35.651	0.001	0.001	0.000	0.000	0.000	0.000
199	I	302	VAL	0	-0.044	-0.016	30.716	-0.001	-0.001	0.000	0.000	0.000	0.000
200	I	303	GLY	0	0.091	0.042	33.952	0.001	0.001	0.000	0.000	0.000	0.000
201	I	304	SER	0	-0.032	-0.034	30.998	0.000	0.000	0.000	0.000	0.000	0.000
202	I	305	ASN	0	-0.041	-0.026	26.394	0.004	0.004	0.000	0.000	0.000	0.000
203	I	306	MET	0	0.031	0.025	28.750	0.003	0.003	0.000	0.000	0.000	0.000
204	I	307	LYS	1	0.866	0.928	22.344	0.090	0.090	0.000	0.000	0.000	0.000
205	I	308	SER	0	-0.036	-0.047	25.285	-0.006	-0.006	0.000	0.000	0.000	0.000
206	I	309	ASN	0	-0.063	-0.040	25.684	-0.006	-0.006	0.000	0.000	0.000	0.000
207	I	310	ASN	0	0.017	0.026	28.563	0.005	0.005	0.000	0.000	0.000	0.000
208	I	311	ILE	0	-0.017	-0.007	31.526	0.000	0.000	0.000	0.000	0.000	0.000
209	I	312	SER	0	0.000	-0.023	31.710	-0.003	-0.003	0.000	0.000	0.000	0.000
210	I	313	PRO	0	0.025	0.018	34.104	0.003	0.003	0.000	0.000	0.000	0.000
211	I	314	TYR	0	-0.029	-0.015	32.290	0.003	0.003	0.000	0.000	0.000	0.000
212	I	315	SER	0	-0.028	-0.019	35.499	0.003	0.003	0.000	0.000	0.000	0.000
213	I	316	ASN	0	-0.065	-0.046	37.500	-0.002	-0.002	0.000	0.000	0.000	0.000
214	I	317	GLN	0	0.027	0.015	38.647	-0.001	-0.001	0.000	0.000	0.000	0.000
215	I	318	GLY	0	0.050	0.012	40.741	0.002	0.002	0.000	0.000	0.000	0.000
216	I	319	ARG	1	0.840	0.885	41.187	0.006	0.006	0.000	0.000	0.000	0.000
217	I	320	GLU	-1	-0.814	-0.877	40.807	0.000	0.000	0.000	0.000	0.000	0.000
218	I	321	ILE	0	0.004	0.023	35.805	0.002	0.002	0.000	0.000	0.000	0.000
219	I	322	GLU	-1	-0.820	-0.886	34.985	-0.001	-0.001	0.000	0.000	0.000	0.000
220	I	323	PHE	0	-0.038	-0.013	30.257	0.000	0.000	0.000	0.000	0.000	0.000
221	I	324	THR	0	0.015	0.016	30.254	0.001	0.001	0.000	0.000	0.000	0.000
222	I	325	ALA	0	-0.015	0.003	26.184	0.001	0.001	0.000	0.000	0.000	0.000
223	I	326	PRO	0	0.012	0.015	23.246	0.001	0.001	0.000	0.000	0.000	0.000
224	I	327	GLY	0	0.035	0.025	25.841	0.004	0.004	0.000	0.000	0.000	0.000
225	I	328	GLY	0	0.051	0.030	28.555	0.002	0.002	0.000	0.000	0.000	0.000
226	I	329	TYR	0	-0.058	-0.066	29.318	0.006	0.006	0.000	0.000	0.000	0.000
227	I	330	LEU	0	0.020	0.017	31.673	-0.003	-0.003	0.000	0.000	0.000	0.000
228	I	331	GLY	0	0.051	0.024	32.611	-0.002	-0.002	0.000	0.000	0.000	0.000
229	I	332	GLU	-1	-0.855	-0.897	30.350	-0.048	-0.048	0.000	0.000	0.000	0.000
230	I	333	THR	0	0.013	-0.002	34.145	0.000	0.000	0.000	0.000	0.000	0.000
231	I	334	TYR	0	0.002	0.019	36.686	0.002	0.002	0.000	0.000	0.000	0.000
232	I	335	ASP	-1	-0.836	-0.911	38.516	-0.022	-0.022	0.000	0.000	0.000	0.000
233	I	336	GLN	0	-0.069	-0.040	40.889	0.000	0.000	0.000	0.000	0.000	0.000
234	I	337	ASP	-1	-0.781	-0.859	39.120	-0.035	-0.035	0.000	0.000	0.000	0.000
235	I	338	GLY	0	0.002	0.014	41.233	0.000	0.000	0.000	0.000	0.000	0.000
236	I	339	MET	0	-0.070	-0.036	37.138	0.000	0.000	0.000	0.000	0.000	0.000
237	I	340	VAL	0	-0.006	-0.005	33.454	-0.002	-0.002	0.000	0.000	0.000	0.000
238	I	341	ARG	1	0.757	0.864	30.766	0.041	0.041	0.000	0.000	0.000	0.000
239	I	342	VAL	0	0.036	0.009	27.726	0.001	0.001	0.000	0.000	0.000	0.000
240	I	343	THR	0	-0.010	-0.015	25.260	0.001	0.001	0.000	0.000	0.000	0.000
241	I	344	ASP	-1	-0.792	-0.900	25.763	-0.062	-0.062	0.000	0.000	0.000	0.000
242	I	345	LEU	0	-0.029	0.010	28.361	0.005	0.005	0.000	0.000	0.000	0.000
243	I	346	VAL	0	-0.019	-0.003	24.917	-0.007	-0.007	0.000	0.000	0.000	0.000
244	I	347	LEU	0	0.011	0.007	22.089	0.006	0.006	0.000	0.000	0.000	0.000
245	I	348	THR	0	-0.061	-0.039	24.672	0.005	0.005	0.000	0.000	0.000	0.000
246	I	349	THR	0	0.067	0.027	24.130	-0.001	-0.001	0.000	0.000	0.000	0.000
247	I	350	TYR	0	-0.040	-0.042	26.670	-0.004	-0.004	0.000	0.000	0.000	0.000
248	I	351	PRO	0	-0.025	-0.017	29.782	0.004	0.004	0.000	0.000	0.000	0.000
249	I	352	LYS	1	0.878	0.915	29.422	-0.064	-0.064	0.000	0.000	0.000	0.000
250	I	353	GLY	0	-0.054	-0.015	31.042	-0.002	-0.002	0.000	0.000	0.000	0.000
251	I	354	LYS	1	0.797	0.906	34.057	-0.017	-0.017	0.000	0.000	0.000	0.000
252	I	355	ASP	-1	-0.844	-0.919	34.042	0.012	0.012	0.000	0.000	0.000	0.000
253	I	356	ASN	0	-0.014	-0.019	30.078	0.000	0.000	0.000	0.000	0.000	0.000
254	I	357	THR	0	-0.013	-0.024	33.230	-0.002	-0.002	0.000	0.000	0.000	0.000
255	I	358	ALA	0	0.043	0.010	34.684	-0.001	-0.001	0.000	0.000	0.000	0.000
256	I	359	LEU	0	0.003	0.009	31.836	-0.002	-0.002	0.000	0.000	0.000	0.000
257	I	360	ASP	-1	-0.686	-0.811	30.014	-0.011	-0.011	0.000	0.000	0.000	0.000
258	I	361	GLN	0	-0.033	-0.019	30.544	-0.003	-0.003	0.000	0.000	0.000	0.000
259	I	362	MET	0	-0.037	-0.009	32.106	-0.001	-0.001	0.000	0.000	0.000	0.000
260	I	363	LEU	0	-0.043	-0.026	27.871	-0.004	-0.004	0.000	0.000	0.000	0.000
261	I	364	ASN	0	-0.067	-0.024	27.184	0.000	0.000	0.000	0.000	0.000	0.000
262	I	365	ILE	0	0.004	0.012	25.590	0.002	0.002	0.000	0.000	0.000	0.000
263	I	366	PRO	0	0.036	0.034	24.445	0.002	0.002	0.000	0.000	0.000	0.000
264	I	367	LYS	1	0.854	0.907	27.707	-0.014	-0.014	0.000	0.000	0.000	0.000
265	I	368	GLY	0	0.034	0.026	27.263	0.005	0.005	0.000	0.000	0.000	0.000
266	I	369	TYR	0	-0.055	-0.054	22.256	0.002	0.002	0.000	0.000	0.000	0.000
267	I	370	SER	0	-0.062	-0.045	27.286	-0.002	-0.002	0.000	0.000	0.000	0.000
268	I	371	LEU	0	-0.022	0.004	26.434	0.001	0.001	0.000	0.000	0.000	0.000
269	I	372	SER	0	-0.019	-0.011	28.767	0.001	0.001	0.000	0.000	0.000	0.000
270	I	373	TYR	0	0.036	0.005	29.763	-0.005	-0.005	0.000	0.000	0.000	0.000
271	I	374	GLY	0	0.003	0.002	31.541	0.004	0.004	0.000	0.000	0.000	0.000
272	I	375	THR	0	0.003	-0.016	31.753	0.001	0.001	0.000	0.000	0.000	0.000
273	I	376	SER	0	-0.024	-0.019	32.635	0.001	0.001	0.000	0.000	0.000	0.000
274	I	377	LEU	0	0.003	0.020	28.326	0.005	0.005	0.000	0.000	0.000	0.000
275	I	378	ALA	0	0.021	0.027	27.707	0.000	0.000	0.000	0.000	0.000	0.000
276	I	379	ALA	0	0.023	-0.003	28.395	0.002	0.002	0.000	0.000	0.000	0.000
277	I	380	PRO	0	0.010	0.013	27.648	0.002	0.002	0.000	0.000	0.000	0.000
278	I	381	GLN	0	0.073	0.025	23.852	0.002	0.002	0.000	0.000	0.000	0.000
279	I	382	VAL	0	-0.022	0.006	24.726	0.003	0.003	0.000	0.000	0.000	0.000
280	I	383	ALA	0	-0.003	0.001	27.075	0.004	0.004	0.000	0.000	0.000	0.000
281	I	384	GLY	0	0.055	0.024	23.956	0.006	0.006	0.000	0.000	0.000	0.000
282	I	385	THR	0	-0.002	-0.017	22.487	0.006	0.006	0.000	0.000	0.000	0.000
283	I	386	ALA	0	-0.038	-0.026	23.548	0.004	0.004	0.000	0.000	0.000	0.000
284	I	387	ALA	0	0.019	0.016	24.635	0.003	0.003	0.000	0.000	0.000	0.000
285	I	388	LEU	0	0.021	0.037	18.427	0.006	0.006	0.000	0.000	0.000	0.000
286	I	389	VAL	0	-0.020	-0.016	22.116	0.004	0.004	0.000	0.000	0.000	0.000
287	I	390	ILE	0	-0.047	-0.040	24.211	0.000	0.000	0.000	0.000	0.000	0.000
288	I	391	SER	0	0.008	0.008	22.305	0.002	0.002	0.000	0.000	0.000	0.000
289	I	392	GLU	-1	-0.657	-0.814	19.215	0.065	0.065	0.000	0.000	0.000	0.000
290	I	393	TYR	0	-0.074	-0.032	22.450	-0.004	-0.004	0.000	0.000	0.000	0.000
291	I	394	ARG	1	0.733	0.828	25.974	-0.088	-0.088	0.000	0.000	0.000	0.000
292	I	395	GLU	-1	-0.880	-0.918	20.280	0.154	0.154	0.000	0.000	0.000	0.000
293	I	396	ARG	1	0.807	0.872	19.280	-0.062	-0.062	0.000	0.000	0.000	0.000
294	I	397	HIS	0	-0.108	-0.055	25.089	-0.009	-0.009	0.000	0.000	0.000	0.000
295	I	398	HIS	0	-0.027	-0.005	25.949	-0.002	-0.002	0.000	0.000	0.000	0.000
296	I	399	ARG	1	0.896	0.959	29.826	-0.045	-0.045	0.000	0.000	0.000	0.000
297	I	400	LYS	1	0.901	0.930	30.454	-0.058	-0.058	0.000	0.000	0.000	0.000
298	I	401	PRO	0	-0.026	0.007	29.205	-0.004	-0.004	0.000	0.000	0.000	0.000
299	I	402	SER	0	-0.021	-0.028	32.118	-0.001	-0.001	0.000	0.000	0.000	0.000
300	I	403	ALA	0	0.070	0.016	33.418	0.000	0.000	0.000	0.000	0.000	0.000
301	I	404	LYS	1	0.938	0.958	33.894	-0.015	-0.015	0.000	0.000	0.000	0.000
302	I	405	GLN	0	0.031	0.038	31.363	-0.001	-0.001	0.000	0.000	0.000	0.000
303	I	406	VAL	0	0.080	0.048	28.116	-0.002	-0.002	0.000	0.000	0.000	0.000
304	I	407	HIS	0	-0.046	-0.020	29.555	-0.002	-0.002	0.000	0.000	0.000	0.000
305	I	408	HIS	0	0.019	0.009	31.114	-0.005	-0.005	0.000	0.000	0.000	0.000
306	I	409	ILE	0	0.027	0.008	25.476	-0.004	-0.004	0.000	0.000	0.000	0.000
307	I	410	LEU	0	0.026	0.031	26.058	-0.005	-0.005	0.000	0.000	0.000	0.000
308	I	411	ARG	1	0.862	0.922	28.077	-0.004	-0.004	0.000	0.000	0.000	0.000
309	I	412	LYS	1	0.890	0.939	28.866	0.011	0.011	0.000	0.000	0.000	0.000
310	I	413	SER	0	0.033	0.010	23.768	-0.004	-0.004	0.000	0.000	0.000	0.000
311	I	414	ALA	0	-0.002	0.013	24.884	-0.007	-0.007	0.000	0.000	0.000	0.000
312	I	415	LEU	0	-0.085	-0.040	24.954	-0.004	-0.004	0.000	0.000	0.000	0.000
313	I	416	ASP	-1	-0.842	-0.923	27.454	-0.027	-0.027	0.000	0.000	0.000	0.000
314	I	417	LEU	0	0.003	0.000	28.579	-0.006	-0.006	0.000	0.000	0.000	0.000
315	I	418	GLY	0	0.013	0.019	32.550	0.003	0.003	0.000	0.000	0.000	0.000
316	I	419	LYS	1	0.877	0.929	36.149	0.019	0.019	0.000	0.000	0.000	0.000
317	I	420	PRO	0	0.021	0.017	36.010	0.001	0.001	0.000	0.000	0.000	0.000
318	I	421	GLY	0	-0.030	-0.018	35.822	0.002	0.002	0.000	0.000	0.000	0.000
319	I	422	LYS	1	0.784	0.895	36.203	0.006	0.006	0.000	0.000	0.000	0.000
320	I	423	ASP	-1	-0.759	-0.868	36.620	-0.021	-0.021	0.000	0.000	0.000	0.000
321	I	424	VAL	0	-0.053	-0.034	38.303	0.001	0.001	0.000	0.000	0.000	0.000
322	I	425	ILE	0	-0.015	-0.008	36.543	0.002	0.002	0.000	0.000	0.000	0.000
323	I	426	TYR	0	0.012	-0.025	31.738	0.001	0.001	0.000	0.000	0.000	0.000
324	I	427	GLY	0	-0.001	0.016	33.542	0.001	0.001	0.000	0.000	0.000	0.000
325	I	428	TYR	0	-0.145	-0.118	32.352	-0.002	-0.002	0.000	0.000	0.000	0.000
326	I	429	GLY	0	0.042	0.029	30.367	-0.002	-0.002	0.000	0.000	0.000	0.000
327	I	430	GLU	-1	-0.765	-0.850	24.677	-0.051	-0.051	0.000	0.000	0.000	0.000
328	I	431	VAL	0	-0.018	-0.015	24.577	-0.003	-0.003	0.000	0.000	0.000	0.000
329	I	432	ARG	1	0.865	0.927	20.998	0.045	0.045	0.000	0.000	0.000	0.000
330	I	433	ALA	0	0.056	0.017	19.062	0.000	0.000	0.000	0.000	0.000	0.000
331	I	434	TYR	0	0.050	0.011	15.573	0.012	0.012	0.000	0.000	0.000	0.000
332	I	435	GLN	0	-0.023	-0.006	17.528	0.007	0.007	0.000	0.000	0.000	0.000
333	I	436	ALA	0	-0.009	-0.003	20.297	0.003	0.003	0.000	0.000	0.000	0.000
334	I	437	LEU	0	0.070	0.029	17.173	-0.002	-0.002	0.000	0.000	0.000	0.000
335	I	438	LYS	1	0.875	0.951	17.424	0.054	0.054	0.000	0.000	0.000	0.000
336	I	439	MET	0	-0.112	-0.044	19.414	-0.008	-0.008	0.000	0.000	0.000	0.000
337	I	440	MET	0	-0.118	-0.018	21.811	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(I:104:VAL)