FMO DATABASE

FMODB ID: K9ZZ3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5277192.098138
FMO2-HF: Nuclear repulsion	5148047.430824
FMO2-HF: Total energy	-129144.667314
FMO2-MP2: Total energy	-129522.301542

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.
-0.045	1.48	0.007	-0.708	-0.824	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 : 0.020 / q_NPA : -0.011

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	-0.056	-0.019	3.445	-1.079	0.446	0.007	-0.708	-0.824	0.001
4	I	107	GLY	0	0.061	0.031	5.855	0.431	0.431	0.000	0.000	0.000	0.000
5	I	108	SER	0	-0.039	-0.044	7.663	-0.129	-0.129	0.000	0.000	0.000	0.000
6	I	109	PRO	0	0.010	0.007	11.089	0.067	0.067	0.000	0.000	0.000	0.000
7	I	110	ALA	0	0.009	0.001	14.536	0.022	0.022	0.000	0.000	0.000	0.000
8	I	111	TRP	0	-0.082	-0.030	15.973	-0.004	-0.004	0.000	0.000	0.000	0.000
9	I	112	GLY	0	0.047	0.022	17.267	0.002	0.002	0.000	0.000	0.000	0.000
10	I	113	LEU	0	-0.068	-0.042	17.005	-0.014	-0.014	0.000	0.000	0.000	0.000
11	I	114	ASP	-1	-0.906	-0.958	20.255	0.006	0.006	0.000	0.000	0.000	0.000
12	I	115	GLY	0	-0.030	-0.002	16.849	-0.005	-0.005	0.000	0.000	0.000	0.000
13	I	116	ILE	0	-0.027	-0.010	17.341	-0.026	-0.026	0.000	0.000	0.000	0.000
14	I	117	LEU	0	0.008	-0.014	13.104	-0.001	-0.001	0.000	0.000	0.000	0.000
15	I	118	GLU	-1	-0.859	-0.929	16.983	-0.108	-0.108	0.000	0.000	0.000	0.000
16	I	119	LEU	0	0.011	0.005	19.833	0.001	0.001	0.000	0.000	0.000	0.000
17	I	120	LYS	1	0.903	0.952	11.036	0.208	0.208	0.000	0.000	0.000	0.000
18	I	121	GLU	-1	-0.901	-0.930	17.558	-0.141	-0.141	0.000	0.000	0.000	0.000
19	I	122	TYR	0	-0.056	-0.039	19.935	0.008	0.008	0.000	0.000	0.000	0.000
20	I	123	LEU	0	-0.020	-0.019	18.053	0.013	0.013	0.000	0.000	0.000	0.000
21	I	124	TRP	0	-0.001	-0.001	18.440	-0.001	-0.001	0.000	0.000	0.000	0.000
22	I	125	PHE	0	0.021	0.002	19.186	-0.005	-0.005	0.000	0.000	0.000	0.000
23	I	126	ALA	0	0.025	0.019	17.885	0.005	0.005	0.000	0.000	0.000	0.000
24	I	127	ALA	0	0.008	0.025	14.748	0.012	0.012	0.000	0.000	0.000	0.000
25	I	128	LYS	1	0.858	0.946	15.507	0.044	0.044	0.000	0.000	0.000	0.000
26	I	129	GLN	0	0.007	0.003	17.925	0.005	0.005	0.000	0.000	0.000	0.000
27	I	130	THR	0	-0.012	-0.025	14.381	0.004	0.004	0.000	0.000	0.000	0.000
28	I	131	ASP	-1	-0.876	-0.932	12.863	-0.129	-0.129	0.000	0.000	0.000	0.000
29	I	132	SER	0	-0.053	-0.050	10.340	-0.044	-0.044	0.000	0.000	0.000	0.000
30	I	133	TYR	0	0.003	-0.009	9.894	-0.038	-0.038	0.000	0.000	0.000	0.000
31	I	134	ARG	1	0.907	0.965	7.758	0.460	0.460	0.000	0.000	0.000	0.000
32	I	135	THR	0	0.024	0.008	10.154	0.066	0.066	0.000	0.000	0.000	0.000
33	I	136	TYR	0	-0.052	-0.035	11.284	0.009	0.009	0.000	0.000	0.000	0.000
34	I	137	GLN	0	-0.039	-0.018	7.025	0.057	0.057	0.000	0.000	0.000	0.000
35	I	138	ILE	0	-0.112	-0.040	11.372	-0.020	-0.020	0.000	0.000	0.000	0.000
36	I	139	GLU	-1	-0.808	-0.928	14.165	0.164	0.164	0.000	0.000	0.000	0.000
37	I	140	ARG	1	0.848	0.924	14.217	-0.310	-0.310	0.000	0.000	0.000	0.000
38	I	141	GLY	0	-0.029	-0.025	17.156	-0.018	-0.018	0.000	0.000	0.000	0.000
39	I	142	HIS	0	-0.028	-0.034	20.945	0.002	0.002	0.000	0.000	0.000	0.000
40	I	143	PRO	0	0.081	0.044	22.718	-0.013	-0.013	0.000	0.000	0.000	0.000
41	I	144	ASP	-1	-0.871	-0.900	25.604	0.089	0.089	0.000	0.000	0.000	0.000
42	I	145	VAL	0	-0.045	-0.005	26.310	-0.010	-0.010	0.000	0.000	0.000	0.000
43	I	146	LYS	1	0.876	0.933	27.896	-0.059	-0.059	0.000	0.000	0.000	0.000
44	I	147	VAL	0	-0.019	-0.019	27.470	-0.006	-0.006	0.000	0.000	0.000	0.000
45	I	148	ALA	0	-0.030	-0.011	30.595	0.001	0.001	0.000	0.000	0.000	0.000
46	I	149	LEU	0	-0.013	-0.018	31.090	-0.003	-0.003	0.000	0.000	0.000	0.000
47	I	150	ILE	0	-0.016	-0.002	33.901	-0.001	-0.001	0.000	0.000	0.000	0.000
48	I	151	ASP	-1	-0.734	-0.854	34.836	0.020	0.020	0.000	0.000	0.000	0.000
49	I	152	SER	0	-0.032	-0.024	37.052	0.000	0.000	0.000	0.000	0.000	0.000
50	I	153	GLY	0	0.010	0.012	37.350	-0.001	-0.001	0.000	0.000	0.000	0.000
51	I	154	LEU	0	-0.026	-0.030	30.119	0.000	0.000	0.000	0.000	0.000	0.000
52	I	155	ASP	-1	-0.837	-0.918	31.440	0.040	0.040	0.000	0.000	0.000	0.000
53	I	156	LEU	0	-0.006	-0.009	30.989	0.004	0.004	0.000	0.000	0.000	0.000
54	I	157	ASP	-1	-0.767	-0.872	29.964	0.070	0.070	0.000	0.000	0.000	0.000
55	I	158	HIS	0	-0.034	0.000	24.936	0.008	0.008	0.000	0.000	0.000	0.000
56	I	159	PRO	0	-0.020	-0.022	23.591	0.007	0.007	0.000	0.000	0.000	0.000
57	I	160	ASP	-1	-0.718	-0.830	21.402	0.087	0.087	0.000	0.000	0.000	0.000
58	I	161	LEU	0	-0.029	-0.015	22.986	0.008	0.008	0.000	0.000	0.000	0.000
59	I	162	LYS	1	0.846	0.921	25.658	-0.079	-0.079	0.000	0.000	0.000	0.000
60	I	163	ALA	0	-0.028	-0.016	22.879	-0.001	-0.001	0.000	0.000	0.000	0.000
61	I	164	SER	0	0.035	0.027	23.205	0.004	0.004	0.000	0.000	0.000	0.000
62	I	165	VAL	0	-0.048	-0.007	25.921	-0.008	-0.008	0.000	0.000	0.000	0.000
63	I	166	ASN	0	0.011	-0.005	29.501	0.005	0.005	0.000	0.000	0.000	0.000
64	I	167	THR	0	0.067	0.035	30.836	-0.003	-0.003	0.000	0.000	0.000	0.000
65	I	168	ASN	0	-0.094	-0.042	33.046	-0.001	-0.001	0.000	0.000	0.000	0.000
66	I	169	GLY	0	0.011	0.012	35.017	-0.004	-0.004	0.000	0.000	0.000	0.000
67	I	170	GLY	0	0.031	-0.004	36.178	0.001	0.001	0.000	0.000	0.000	0.000
68	I	171	TRP	0	-0.009	0.015	38.213	-0.001	-0.001	0.000	0.000	0.000	0.000
69	I	172	ASN	0	0.004	0.004	41.163	-0.001	-0.001	0.000	0.000	0.000	0.000
70	I	173	TYR	0	-0.085	-0.100	41.785	0.000	0.000	0.000	0.000	0.000	0.000
71	I	174	ILE	0	-0.071	-0.018	44.662	-0.001	-0.001	0.000	0.000	0.000	0.000
72	I	175	ASP	-1	-0.824	-0.911	46.264	0.020	0.020	0.000	0.000	0.000	0.000
73	I	176	GLY	0	-0.059	-0.017	47.623	0.000	0.000	0.000	0.000	0.000	0.000
74	I	177	LYS	1	0.850	0.925	44.743	-0.025	-0.025	0.000	0.000	0.000	0.000
75	I	178	PRO	0	0.042	0.020	41.265	0.000	0.000	0.000	0.000	0.000	0.000
76	I	179	VAL	0	-0.058	-0.044	36.996	-0.002	-0.002	0.000	0.000	0.000	0.000
77	I	180	SER	0	0.028	0.001	39.122	0.002	0.002	0.000	0.000	0.000	0.000
78	I	181	GLY	0	-0.015	-0.007	36.706	0.001	0.001	0.000	0.000	0.000	0.000
79	I	182	ASP	-1	-0.747	-0.834	34.826	0.025	0.025	0.000	0.000	0.000	0.000
80	I	183	PRO	0	0.022	0.030	37.329	-0.001	-0.001	0.000	0.000	0.000	0.000
81	I	184	THR	0	0.000	-0.008	38.727	-0.002	-0.002	0.000	0.000	0.000	0.000
82	I	185	GLY	0	0.017	-0.003	34.805	-0.002	-0.002	0.000	0.000	0.000	0.000
83	I	186	HIS	1	0.844	0.905	33.444	-0.015	-0.015	0.000	0.000	0.000	0.000
84	I	187	GLY	0	0.029	0.015	33.391	0.000	0.000	0.000	0.000	0.000	0.000
85	I	188	THR	0	0.024	-0.037	29.655	0.005	0.005	0.000	0.000	0.000	0.000
86	I	189	GLN	0	-0.035	-0.009	29.027	0.003	0.003	0.000	0.000	0.000	0.000
87	I	190	THR	0	-0.079	-0.051	28.304	0.000	0.000	0.000	0.000	0.000	0.000
88	I	191	ALA	0	0.011	-0.008	28.198	0.003	0.003	0.000	0.000	0.000	0.000
89	I	192	GLY	0	0.071	0.048	24.792	0.008	0.008	0.000	0.000	0.000	0.000
90	I	193	MET	0	-0.070	-0.029	23.462	0.006	0.006	0.000	0.000	0.000	0.000
91	I	194	ILE	0	-0.037	-0.019	23.604	0.002	0.002	0.000	0.000	0.000	0.000
92	I	195	ASN	0	0.019	0.004	21.484	0.004	0.004	0.000	0.000	0.000	0.000
93	I	196	ILE	0	-0.006	0.015	17.363	0.014	0.014	0.000	0.000	0.000	0.000
94	I	197	ILE	0	-0.042	-0.006	17.906	0.009	0.009	0.000	0.000	0.000	0.000
95	I	198	ALA	0	-0.023	-0.016	18.518	0.016	0.016	0.000	0.000	0.000	0.000
96	I	199	PRO	0	-0.014	-0.005	16.628	-0.005	-0.005	0.000	0.000	0.000	0.000
97	I	200	ASP	-1	-0.803	-0.889	18.369	0.240	0.240	0.000	0.000	0.000	0.000
98	I	201	VAL	0	-0.089	-0.018	21.351	-0.009	-0.009	0.000	0.000	0.000	0.000
99	I	202	THR	0	0.003	-0.019	24.488	-0.002	-0.002	0.000	0.000	0.000	0.000
100	I	203	ILE	0	-0.066	-0.038	25.629	-0.008	-0.008	0.000	0.000	0.000	0.000
101	I	204	THR	0	-0.001	-0.024	29.475	0.002	0.002	0.000	0.000	0.000	0.000
102	I	205	PRO	0	-0.047	0.002	33.258	-0.003	-0.003	0.000	0.000	0.000	0.000
103	I	206	TYR	0	-0.046	-0.066	35.302	0.000	0.000	0.000	0.000	0.000	0.000
104	I	207	GLN	0	0.008	-0.002	38.687	0.000	0.000	0.000	0.000	0.000	0.000
105	I	208	VAL	0	-0.040	-0.032	40.302	-0.001	-0.001	0.000	0.000	0.000	0.000
106	I	209	LEU	0	-0.071	-0.025	39.214	-0.002	-0.002	0.000	0.000	0.000	0.000
107	I	210	ASP	-1	-0.812	-0.933	41.970	0.017	0.017	0.000	0.000	0.000	0.000
108	I	211	GLU	-1	-0.948	-0.973	43.474	0.009	0.009	0.000	0.000	0.000	0.000
109	I	212	LYS	1	0.906	0.969	45.010	-0.010	-0.010	0.000	0.000	0.000	0.000
110	I	213	GLY	0	-0.006	-0.005	45.028	-0.001	-0.001	0.000	0.000	0.000	0.000
111	I	214	GLY	0	0.050	0.009	45.211	0.001	0.001	0.000	0.000	0.000	0.000
112	I	215	ASP	-1	-0.865	-0.922	46.195	0.013	0.013	0.000	0.000	0.000	0.000
113	I	216	SER	0	0.011	-0.015	46.690	0.001	0.001	0.000	0.000	0.000	0.000
114	I	217	TYR	0	-0.016	-0.009	47.079	0.002	0.002	0.000	0.000	0.000	0.000
115	I	218	ASN	0	0.069	0.015	45.691	0.002	0.002	0.000	0.000	0.000	0.000
116	I	219	ILE	0	0.031	0.045	41.693	0.002	0.002	0.000	0.000	0.000	0.000
117	I	220	MET	0	-0.043	-0.031	43.219	0.002	0.002	0.000	0.000	0.000	0.000
118	I	221	LYS	1	0.867	0.949	45.167	-0.020	-0.020	0.000	0.000	0.000	0.000
119	I	222	ALA	0	0.076	0.048	40.849	0.001	0.001	0.000	0.000	0.000	0.000
120	I	223	MET	0	-0.067	-0.026	40.502	0.001	0.001	0.000	0.000	0.000	0.000
121	I	224	VAL	0	-0.046	-0.027	41.306	0.002	0.002	0.000	0.000	0.000	0.000
122	I	225	ASP	-1	-0.811	-0.878	42.645	0.031	0.031	0.000	0.000	0.000	0.000
123	I	226	ALA	0	0.044	0.026	37.486	0.002	0.002	0.000	0.000	0.000	0.000
124	I	227	VAL	0	-0.056	-0.031	38.277	0.003	0.003	0.000	0.000	0.000	0.000
125	I	228	ASN	0	-0.009	0.006	39.965	0.002	0.002	0.000	0.000	0.000	0.000
126	I	229	ASP	-1	-0.850	-0.882	38.335	0.043	0.043	0.000	0.000	0.000	0.000
127	I	230	GLY	0	-0.033	-0.011	36.896	0.004	0.004	0.000	0.000	0.000	0.000
128	I	231	HIS	0	-0.030	0.008	33.097	0.007	0.007	0.000	0.000	0.000	0.000
129	I	232	GLU	-1	-0.728	-0.851	31.165	0.068	0.068	0.000	0.000	0.000	0.000
130	I	233	VAL	0	-0.040	-0.020	29.196	-0.004	-0.004	0.000	0.000	0.000	0.000
131	I	234	ILE	0	-0.004	0.006	32.414	0.001	0.001	0.000	0.000	0.000	0.000
132	I	235	ASN	0	0.009	-0.003	31.501	-0.003	-0.003	0.000	0.000	0.000	0.000
133	I	236	ILE	0	-0.018	-0.018	33.661	0.001	0.001	0.000	0.000	0.000	0.000
134	I	237	SER	0	-0.018	0.003	32.622	-0.002	-0.002	0.000	0.000	0.000	0.000
135	I	238	THR	0	0.022	-0.004	35.734	-0.002	-0.002	0.000	0.000	0.000	0.000
136	I	239	GLY	0	0.023	0.016	39.390	0.001	0.001	0.000	0.000	0.000	0.000
137	I	240	SER	0	-0.019	0.005	42.533	-0.001	-0.001	0.000	0.000	0.000	0.000
138	I	241	TYR	0	0.007	-0.007	42.574	-0.001	-0.001	0.000	0.000	0.000	0.000
139	I	242	THR	0	-0.009	0.002	48.279	0.000	0.000	0.000	0.000	0.000	0.000
140	I	243	SER	0	0.042	0.011	51.172	-0.001	-0.001	0.000	0.000	0.000	0.000
141	I	244	LEU	0	-0.021	-0.002	51.960	0.001	0.001	0.000	0.000	0.000	0.000
142	I	245	ASP	-1	-0.811	-0.913	55.615	0.005	0.005	0.000	0.000	0.000	0.000
143	I	246	ARG	1	0.817	0.874	58.276	-0.006	-0.006	0.000	0.000	0.000	0.000
144	I	247	GLU	-1	-0.777	-0.885	58.367	0.008	0.008	0.000	0.000	0.000	0.000
145	I	248	GLY	0	0.042	0.033	54.838	0.001	0.001	0.000	0.000	0.000	0.000
146	I	249	LYS	1	0.885	0.932	54.018	-0.004	-0.004	0.000	0.000	0.000	0.000
147	I	250	VAL	0	-0.037	-0.008	54.860	0.001	0.001	0.000	0.000	0.000	0.000
148	I	251	LEU	0	0.061	0.039	50.611	0.001	0.001	0.000	0.000	0.000	0.000
149	I	252	MET	0	0.028	0.019	48.225	0.001	0.001	0.000	0.000	0.000	0.000
150	I	253	LYS	1	0.927	0.965	50.251	-0.010	-0.010	0.000	0.000	0.000	0.000
151	I	254	ALA	0	-0.032	-0.020	51.649	0.001	0.001	0.000	0.000	0.000	0.000
152	I	255	TYR	0	0.126	0.042	44.066	0.002	0.002	0.000	0.000	0.000	0.000
153	I	256	GLN	0	-0.033	-0.020	45.330	0.000	0.000	0.000	0.000	0.000	0.000
154	I	257	ARG	1	0.884	0.946	47.310	-0.014	-0.014	0.000	0.000	0.000	0.000
155	I	258	ALA	0	0.062	0.039	45.060	0.001	0.001	0.000	0.000	0.000	0.000
156	I	259	ALA	0	0.051	0.025	42.826	0.002	0.002	0.000	0.000	0.000	0.000
157	I	260	ASN	0	-0.052	-0.041	43.015	0.001	0.001	0.000	0.000	0.000	0.000
158	I	261	TYR	0	-0.017	-0.022	43.907	0.000	0.000	0.000	0.000	0.000	0.000
159	I	262	ALA	0	0.086	0.045	39.521	0.001	0.001	0.000	0.000	0.000	0.000
160	I	263	ALA	0	0.014	0.011	40.177	0.002	0.002	0.000	0.000	0.000	0.000
161	I	264	LYS	1	0.839	0.929	41.216	-0.026	-0.026	0.000	0.000	0.000	0.000
162	I	265	HIS	0	-0.071	-0.042	40.927	0.000	0.000	0.000	0.000	0.000	0.000
163	I	266	GLN	0	-0.033	-0.015	36.842	0.003	0.003	0.000	0.000	0.000	0.000
164	I	267	VAL	0	0.025	0.029	35.591	0.002	0.002	0.000	0.000	0.000	0.000
165	I	268	LEU	0	-0.052	-0.014	31.187	-0.004	-0.004	0.000	0.000	0.000	0.000
166	I	269	VAL	0	0.024	0.009	34.835	0.002	0.002	0.000	0.000	0.000	0.000
167	I	270	PHE	0	0.030	0.016	30.848	-0.003	-0.003	0.000	0.000	0.000	0.000
168	I	271	SER	0	0.032	0.010	34.349	0.001	0.001	0.000	0.000	0.000	0.000
169	I	272	SER	0	-0.014	0.010	35.037	-0.001	-0.001	0.000	0.000	0.000	0.000
170	I	273	ALA	0	0.033	0.011	36.046	0.000	0.000	0.000	0.000	0.000	0.000
171	I	274	GLY	0	0.000	-0.003	37.772	0.000	0.000	0.000	0.000	0.000	0.000
172	I	275	ASN	0	0.005	0.005	36.158	-0.001	-0.001	0.000	0.000	0.000	0.000
173	I	276	LYS	1	0.913	0.959	39.651	0.001	0.001	0.000	0.000	0.000	0.000
174	I	277	GLY	0	0.104	0.070	41.210	-0.001	-0.001	0.000	0.000	0.000	0.000
175	I	278	VAL	0	-0.064	-0.021	42.140	-0.001	-0.001	0.000	0.000	0.000	0.000
176	I	279	ASN	0	0.014	-0.017	43.465	0.001	0.001	0.000	0.000	0.000	0.000
177	I	280	LEU	0	0.021	-0.017	42.082	0.001	0.001	0.000	0.000	0.000	0.000
178	I	281	ASP	-1	-0.836	-0.901	45.752	0.000	0.000	0.000	0.000	0.000	0.000
179	I	282	GLU	-1	-0.908	-0.948	48.246	-0.006	-0.006	0.000	0.000	0.000	0.000
180	I	283	MET	0	-0.026	0.011	47.029	0.000	0.000	0.000	0.000	0.000	0.000
181	I	284	ARG	1	0.954	0.987	49.720	-0.004	-0.004	0.000	0.000	0.000	0.000
182	I	285	LYS	1	0.917	0.957	51.777	0.003	0.003	0.000	0.000	0.000	0.000
183	I	286	THR	0	-0.034	-0.020	53.392	0.000	0.000	0.000	0.000	0.000	0.000
184	I	287	GLU	-1	-0.818	-0.910	51.303	-0.001	-0.001	0.000	0.000	0.000	0.000
185	I	288	ASN	0	-0.057	-0.017	54.806	0.001	0.001	0.000	0.000	0.000	0.000
186	I	289	LYS	1	0.852	0.920	50.715	0.000	0.000	0.000	0.000	0.000	0.000
187	I	290	VAL	0	-0.019	-0.017	47.423	0.000	0.000	0.000	0.000	0.000	0.000
188	I	291	HIS	0	0.037	0.017	40.416	0.000	0.000	0.000	0.000	0.000	0.000
189	I	292	LEU	0	-0.039	-0.002	44.547	0.001	0.001	0.000	0.000	0.000	0.000
190	I	293	PRO	0	0.068	0.012	40.533	0.000	0.000	0.000	0.000	0.000	0.000
191	I	294	SER	0	-0.015	-0.031	39.613	0.000	0.000	0.000	0.000	0.000	0.000
192	I	295	ALA	0	0.020	0.016	41.073	0.000	0.000	0.000	0.000	0.000	0.000
193	I	296	LEU	0	-0.115	-0.038	43.437	0.000	0.000	0.000	0.000	0.000	0.000
194	I	297	LYS	1	0.929	0.956	42.733	-0.014	-0.014	0.000	0.000	0.000	0.000
195	I	298	HIS	0	-0.037	-0.039	40.587	0.000	0.000	0.000	0.000	0.000	0.000
196	I	299	VAL	0	0.009	0.029	38.606	0.002	0.002	0.000	0.000	0.000	0.000
197	I	300	VAL	0	-0.009	0.004	33.371	-0.002	-0.002	0.000	0.000	0.000	0.000
198	I	301	SER	0	-0.012	-0.020	35.689	0.001	0.001	0.000	0.000	0.000	0.000
199	I	302	VAL	0	-0.027	-0.012	30.649	-0.001	-0.001	0.000	0.000	0.000	0.000
200	I	303	GLY	0	0.065	0.022	33.763	0.000	0.000	0.000	0.000	0.000	0.000
201	I	304	SER	0	-0.019	-0.028	31.014	0.000	0.000	0.000	0.000	0.000	0.000
202	I	305	ASN	0	-0.018	-0.025	26.427	0.004	0.004	0.000	0.000	0.000	0.000
203	I	306	MET	0	0.023	0.017	29.029	0.002	0.002	0.000	0.000	0.000	0.000
204	I	307	LYS	1	0.901	0.946	22.528	0.076	0.076	0.000	0.000	0.000	0.000
205	I	308	SER	0	-0.060	-0.065	25.414	-0.004	-0.004	0.000	0.000	0.000	0.000
206	I	309	ASN	0	-0.074	-0.050	25.718	-0.003	-0.003	0.000	0.000	0.000	0.000
207	I	310	ASN	0	0.009	0.018	28.654	0.005	0.005	0.000	0.000	0.000	0.000
208	I	311	ILE	0	-0.030	-0.012	31.735	0.001	0.001	0.000	0.000	0.000	0.000
209	I	312	SER	0	0.003	-0.016	31.947	-0.003	-0.003	0.000	0.000	0.000	0.000
210	I	313	PRO	0	0.044	0.024	34.254	0.003	0.003	0.000	0.000	0.000	0.000
211	I	314	TYR	0	-0.022	-0.013	32.322	0.003	0.003	0.000	0.000	0.000	0.000
212	I	315	SER	0	-0.025	-0.008	35.398	0.003	0.003	0.000	0.000	0.000	0.000
213	I	316	ASN	0	-0.056	-0.036	37.464	-0.002	-0.002	0.000	0.000	0.000	0.000
214	I	317	GLN	0	0.031	0.022	38.862	0.000	0.000	0.000	0.000	0.000	0.000
215	I	318	GLY	0	0.057	0.018	40.849	0.001	0.001	0.000	0.000	0.000	0.000
216	I	319	ARG	1	0.825	0.881	41.153	0.001	0.001	0.000	0.000	0.000	0.000
217	I	320	GLU	-1	-0.811	-0.883	40.967	0.006	0.006	0.000	0.000	0.000	0.000
218	I	321	ILE	0	0.004	0.033	35.850	0.002	0.002	0.000	0.000	0.000	0.000
219	I	322	GLU	-1	-0.843	-0.917	35.164	0.011	0.011	0.000	0.000	0.000	0.000
220	I	323	PHE	0	-0.007	0.010	30.220	0.001	0.001	0.000	0.000	0.000	0.000
221	I	324	THR	0	0.003	0.011	29.803	0.000	0.000	0.000	0.000	0.000	0.000
222	I	325	ALA	0	-0.010	0.003	26.403	0.002	0.002	0.000	0.000	0.000	0.000
223	I	326	PRO	0	0.018	0.022	23.392	0.000	0.000	0.000	0.000	0.000	0.000
224	I	327	GLY	0	0.038	0.034	26.169	0.003	0.003	0.000	0.000	0.000	0.000
225	I	328	GLY	0	0.035	0.026	28.741	0.001	0.001	0.000	0.000	0.000	0.000
226	I	329	TYR	0	-0.049	-0.063	29.336	0.005	0.005	0.000	0.000	0.000	0.000
227	I	330	LEU	0	0.029	0.026	31.518	-0.003	-0.003	0.000	0.000	0.000	0.000
228	I	331	GLY	0	0.044	0.017	32.882	-0.003	-0.003	0.000	0.000	0.000	0.000
229	I	332	GLU	-1	-0.853	-0.885	30.748	-0.039	-0.039	0.000	0.000	0.000	0.000
230	I	333	THR	0	0.025	-0.011	34.308	0.001	0.001	0.000	0.000	0.000	0.000
231	I	334	TYR	0	-0.012	0.023	36.693	0.001	0.001	0.000	0.000	0.000	0.000
232	I	335	ASP	-1	-0.827	-0.896	38.479	-0.017	-0.017	0.000	0.000	0.000	0.000
233	I	336	GLN	0	-0.066	-0.047	40.948	0.000	0.000	0.000	0.000	0.000	0.000
234	I	337	ASP	-1	-0.785	-0.859	39.028	-0.032	-0.032	0.000	0.000	0.000	0.000
235	I	338	GLY	0	0.000	0.010	41.448	0.000	0.000	0.000	0.000	0.000	0.000
236	I	339	MET	0	-0.066	-0.030	37.006	-0.001	-0.001	0.000	0.000	0.000	0.000
237	I	340	VAL	0	-0.002	-0.002	33.268	0.000	0.000	0.000	0.000	0.000	0.000
238	I	341	ARG	1	0.745	0.859	30.459	0.036	0.036	0.000	0.000	0.000	0.000
239	I	342	VAL	0	0.076	0.025	27.762	0.001	0.001	0.000	0.000	0.000	0.000
240	I	343	THR	0	0.011	0.006	24.979	0.001	0.001	0.000	0.000	0.000	0.000
241	I	344	ASP	-1	-0.849	-0.942	25.789	-0.053	-0.053	0.000	0.000	0.000	0.000
242	I	345	LEU	0	-0.015	0.017	28.288	0.005	0.005	0.000	0.000	0.000	0.000
243	I	346	VAL	0	-0.025	-0.002	24.930	-0.006	-0.006	0.000	0.000	0.000	0.000
244	I	347	LEU	0	0.011	0.008	21.946	0.004	0.004	0.000	0.000	0.000	0.000
245	I	348	THR	0	-0.055	-0.042	24.751	0.006	0.006	0.000	0.000	0.000	0.000
246	I	349	THR	0	0.072	0.044	24.186	-0.001	-0.001	0.000	0.000	0.000	0.000
247	I	350	TYR	0	-0.030	-0.037	26.668	-0.002	-0.002	0.000	0.000	0.000	0.000
248	I	351	PRO	0	0.004	-0.009	29.837	0.003	0.003	0.000	0.000	0.000	0.000
249	I	352	LYS	1	0.879	0.923	29.317	-0.055	-0.055	0.000	0.000	0.000	0.000
250	I	353	GLY	0	-0.069	-0.024	30.994	-0.003	-0.003	0.000	0.000	0.000	0.000
251	I	354	LYS	1	0.813	0.916	34.008	-0.015	-0.015	0.000	0.000	0.000	0.000
252	I	355	ASP	-1	-0.863	-0.931	34.242	0.006	0.006	0.000	0.000	0.000	0.000
253	I	356	ASN	0	-0.034	-0.026	30.047	0.000	0.000	0.000	0.000	0.000	0.000
254	I	357	THR	0	-0.014	-0.030	33.370	-0.002	-0.002	0.000	0.000	0.000	0.000
255	I	358	ALA	0	0.050	0.009	34.443	-0.001	-0.001	0.000	0.000	0.000	0.000
256	I	359	LEU	0	0.007	0.013	31.901	-0.002	-0.002	0.000	0.000	0.000	0.000
257	I	360	ASP	-1	-0.677	-0.812	30.129	-0.013	-0.013	0.000	0.000	0.000	0.000
258	I	361	GLN	0	-0.029	-0.013	30.422	-0.004	-0.004	0.000	0.000	0.000	0.000
259	I	362	MET	0	-0.035	-0.013	31.989	-0.002	-0.002	0.000	0.000	0.000	0.000
260	I	363	LEU	0	-0.044	-0.016	27.913	-0.004	-0.004	0.000	0.000	0.000	0.000
261	I	364	ASN	0	-0.072	-0.034	27.166	-0.001	-0.001	0.000	0.000	0.000	0.000
262	I	365	ILE	0	-0.004	0.005	25.456	0.000	0.000	0.000	0.000	0.000	0.000
263	I	366	PRO	0	0.035	0.038	24.486	0.003	0.003	0.000	0.000	0.000	0.000
264	I	367	LYS	1	0.869	0.915	27.733	-0.007	-0.007	0.000	0.000	0.000	0.000
265	I	368	GLY	0	0.028	0.017	27.490	0.003	0.003	0.000	0.000	0.000	0.000
266	I	369	TYR	0	-0.043	-0.053	22.371	0.003	0.003	0.000	0.000	0.000	0.000
267	I	370	SER	0	-0.076	-0.048	27.171	-0.003	-0.003	0.000	0.000	0.000	0.000
268	I	371	LEU	0	-0.014	0.017	26.583	0.002	0.002	0.000	0.000	0.000	0.000
269	I	372	SER	0	-0.015	-0.009	28.969	0.001	0.001	0.000	0.000	0.000	0.000
270	I	373	TYR	0	0.031	0.004	29.826	-0.004	-0.004	0.000	0.000	0.000	0.000
271	I	374	GLY	0	0.017	0.012	31.569	0.003	0.003	0.000	0.000	0.000	0.000
272	I	375	THR	0	0.005	-0.019	31.696	0.002	0.002	0.000	0.000	0.000	0.000
273	I	376	SER	0	-0.029	-0.016	32.816	0.002	0.002	0.000	0.000	0.000	0.000
274	I	377	LEU	0	0.022	0.017	28.472	0.005	0.005	0.000	0.000	0.000	0.000
275	I	378	ALA	0	-0.003	0.014	27.982	0.001	0.001	0.000	0.000	0.000	0.000
276	I	379	ALA	0	0.033	-0.006	28.584	0.003	0.003	0.000	0.000	0.000	0.000
277	I	380	PRO	0	0.033	0.024	27.753	0.003	0.003	0.000	0.000	0.000	0.000
278	I	381	GLN	0	0.050	0.012	24.078	0.005	0.005	0.000	0.000	0.000	0.000
279	I	382	VAL	0	0.002	0.014	24.800	0.005	0.005	0.000	0.000	0.000	0.000
280	I	383	ALA	0	-0.008	0.003	27.219	0.005	0.005	0.000	0.000	0.000	0.000
281	I	384	GLY	0	0.037	0.006	24.285	0.006	0.006	0.000	0.000	0.000	0.000
282	I	385	THR	0	-0.001	-0.016	22.632	0.009	0.009	0.000	0.000	0.000	0.000
283	I	386	ALA	0	-0.039	-0.029	23.807	0.005	0.005	0.000	0.000	0.000	0.000
284	I	387	ALA	0	0.009	0.007	24.959	0.003	0.003	0.000	0.000	0.000	0.000
285	I	388	LEU	0	0.023	0.039	18.793	0.005	0.005	0.000	0.000	0.000	0.000
286	I	389	VAL	0	-0.021	-0.009	22.470	0.006	0.006	0.000	0.000	0.000	0.000
287	I	390	ILE	0	-0.060	-0.037	24.397	0.001	0.001	0.000	0.000	0.000	0.000
288	I	391	SER	0	0.010	0.002	22.415	0.001	0.001	0.000	0.000	0.000	0.000
289	I	392	GLU	-1	-0.654	-0.815	19.382	0.104	0.104	0.000	0.000	0.000	0.000
290	I	393	TYR	0	-0.062	-0.034	22.628	-0.004	-0.004	0.000	0.000	0.000	0.000
291	I	394	ARG	1	0.757	0.844	26.128	-0.092	-0.092	0.000	0.000	0.000	0.000
292	I	395	GLU	-1	-0.857	-0.915	20.270	0.181	0.181	0.000	0.000	0.000	0.000
293	I	396	ARG	1	0.815	0.898	19.445	-0.099	-0.099	0.000	0.000	0.000	0.000
294	I	397	HIS	0	-0.116	-0.069	25.343	-0.008	-0.008	0.000	0.000	0.000	0.000
295	I	398	HIS	0	-0.041	-0.009	26.116	-0.005	-0.005	0.000	0.000	0.000	0.000
296	I	399	ARG	1	0.907	0.963	30.278	-0.059	-0.059	0.000	0.000	0.000	0.000
297	I	400	LYS	1	0.893	0.923	30.913	-0.062	-0.062	0.000	0.000	0.000	0.000
298	I	401	PRO	0	-0.023	0.016	29.354	-0.004	-0.004	0.000	0.000	0.000	0.000
299	I	402	SER	0	-0.002	-0.025	32.419	-0.002	-0.002	0.000	0.000	0.000	0.000
300	I	403	ALA	0	0.079	0.020	33.595	0.001	0.001	0.000	0.000	0.000	0.000
301	I	404	LYS	1	0.948	0.963	34.159	-0.022	-0.022	0.000	0.000	0.000	0.000
302	I	405	GLN	0	0.027	0.031	31.756	-0.001	-0.001	0.000	0.000	0.000	0.000
303	I	406	VAL	0	0.072	0.048	28.316	-0.001	-0.001	0.000	0.000	0.000	0.000
304	I	407	HIS	0	-0.055	-0.033	29.764	-0.001	-0.001	0.000	0.000	0.000	0.000
305	I	408	HIS	0	-0.004	-0.006	31.406	-0.005	-0.005	0.000	0.000	0.000	0.000
306	I	409	ILE	0	0.025	0.012	25.565	-0.004	-0.004	0.000	0.000	0.000	0.000
307	I	410	LEU	0	0.012	0.018	26.263	-0.004	-0.004	0.000	0.000	0.000	0.000
308	I	411	ARG	1	0.875	0.941	28.297	-0.015	-0.015	0.000	0.000	0.000	0.000
309	I	412	LYS	1	0.895	0.939	29.143	-0.006	-0.006	0.000	0.000	0.000	0.000
310	I	413	SER	0	0.041	0.009	24.058	-0.003	-0.003	0.000	0.000	0.000	0.000
311	I	414	ALA	0	-0.026	0.003	25.121	-0.005	-0.005	0.000	0.000	0.000	0.000
312	I	415	LEU	0	-0.067	-0.047	24.838	-0.003	-0.003	0.000	0.000	0.000	0.000
313	I	416	ASP	-1	-0.867	-0.934	27.399	-0.015	-0.015	0.000	0.000	0.000	0.000
314	I	417	LEU	0	-0.022	0.002	28.417	-0.005	-0.005	0.000	0.000	0.000	0.000
315	I	418	GLY	0	0.019	0.012	32.124	0.003	0.003	0.000	0.000	0.000	0.000
316	I	419	LYS	1	0.879	0.936	35.677	0.013	0.013	0.000	0.000	0.000	0.000
317	I	420	PRO	0	0.023	0.021	36.061	0.001	0.001	0.000	0.000	0.000	0.000
318	I	421	GLY	0	-0.002	0.000	35.816	0.002	0.002	0.000	0.000	0.000	0.000
319	I	422	LYS	1	0.823	0.921	36.457	-0.002	-0.002	0.000	0.000	0.000	0.000
320	I	423	ASP	-1	-0.805	-0.903	37.292	-0.013	-0.013	0.000	0.000	0.000	0.000
321	I	424	VAL	0	-0.060	-0.041	38.634	0.001	0.001	0.000	0.000	0.000	0.000
322	I	425	ILE	0	-0.016	-0.004	36.210	0.001	0.001	0.000	0.000	0.000	0.000
323	I	426	TYR	0	0.028	-0.014	31.891	0.001	0.001	0.000	0.000	0.000	0.000
324	I	427	GLY	0	-0.001	0.020	33.695	0.002	0.002	0.000	0.000	0.000	0.000
325	I	428	TYR	0	-0.153	-0.125	32.600	-0.002	-0.002	0.000	0.000	0.000	0.000
326	I	429	GLY	0	0.060	0.044	30.764	-0.002	-0.002	0.000	0.000	0.000	0.000
327	I	430	GLU	-1	-0.804	-0.904	24.990	-0.030	-0.030	0.000	0.000	0.000	0.000
328	I	431	VAL	0	-0.011	-0.001	24.498	-0.001	-0.001	0.000	0.000	0.000	0.000
329	I	432	ARG	1	0.880	0.935	20.760	0.022	0.022	0.000	0.000	0.000	0.000
330	I	433	ALA	0	0.066	0.029	19.107	0.002	0.002	0.000	0.000	0.000	0.000
331	I	434	TYR	0	0.064	0.014	15.768	0.009	0.009	0.000	0.000	0.000	0.000
332	I	435	GLN	0	-0.005	0.011	17.685	0.007	0.007	0.000	0.000	0.000	0.000
333	I	436	ALA	0	-0.003	-0.001	20.562	0.002	0.002	0.000	0.000	0.000	0.000
334	I	437	LEU	0	0.037	0.012	17.201	-0.002	-0.002	0.000	0.000	0.000	0.000
335	I	438	LYS	1	0.880	0.942	17.872	0.024	0.024	0.000	0.000	0.000	0.000
336	I	439	MET	0	-0.134	-0.052	19.640	-0.006	-0.006	0.000	0.000	0.000	0.000
337	I	440	MET	0	-0.107	-0.007	22.225	0.003	0.003	0.000	0.000	0.000	0.000

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