FMO DATABASE

FMODB ID: 763JK

Calculation Name: 1UIJ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UIJ

Chain ID: B

ChEMBL ID:

UniProt ID: P25974

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	370
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6245637.646595
FMO2-HF: Nuclear repulsion	6098802.603223
FMO2-HF: Total energy	-146835.043371
FMO2-MP2: Total energy	-147275.399168

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(B:4:ARG)

Summations of interaction energy for fragment #1(B:4:ARG)

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.
-108.185	-94.011	22.387	-13.228	-23.332	-0.139

Interaction energy analysis for fragmet #1(B:4:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.821 / q_NPA : 0.903

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	B	6	ASP	-1	-0.786	-0.873	3.794	-31.388	-29.948	0.002	-0.650	-0.793	0.000
4	B	7	GLU	-1	-0.976	-0.981	5.306	-23.938	-23.938	0.000	0.000	0.000	0.000
5	B	8	ASN	0	-0.035	-0.015	1.950	-30.175	-28.088	7.518	-4.053	-5.552	-0.042
6	B	9	ASN	0	0.029	-0.001	2.397	-29.914	-25.653	3.815	-3.500	-4.575	-0.043
7	B	10	PRO	0	-0.042	-0.035	2.964	6.007	7.235	0.168	-0.305	-1.091	0.000
8	B	11	PHE	0	-0.028	-0.021	5.317	4.445	4.445	0.000	0.000	0.000	0.000
9	B	12	TYR	0	-0.004	-0.011	7.508	2.838	2.838	0.000	0.000	0.000	0.000
10	B	13	PHE	0	-0.057	-0.037	9.165	-1.539	-1.539	0.000	0.000	0.000	0.000
11	B	14	ARG	1	0.885	0.934	10.301	24.114	24.114	0.000	0.000	0.000	0.000
12	B	15	SER	0	0.061	0.005	13.745	0.523	0.523	0.000	0.000	0.000	0.000
13	B	16	SER	0	-0.032	-0.008	16.772	0.387	0.387	0.000	0.000	0.000	0.000
14	B	17	ASN	0	0.001	-0.006	12.703	0.441	0.441	0.000	0.000	0.000	0.000
15	B	18	SER	0	-0.007	0.012	13.613	-1.109	-1.109	0.000	0.000	0.000	0.000
16	B	19	PHE	0	-0.026	-0.018	15.775	-0.018	-0.018	0.000	0.000	0.000	0.000
17	B	20	GLN	0	-0.027	-0.010	19.476	0.020	0.020	0.000	0.000	0.000	0.000
18	B	21	THR	0	-0.002	-0.006	22.443	-0.101	-0.101	0.000	0.000	0.000	0.000
19	B	22	LEU	0	-0.043	-0.017	25.639	0.038	0.038	0.000	0.000	0.000	0.000
20	B	23	PHE	0	0.035	0.014	28.571	0.434	0.434	0.000	0.000	0.000	0.000
21	B	24	GLU	-1	-0.878	-0.949	28.410	-11.448	-11.448	0.000	0.000	0.000	0.000
22	B	25	ASN	0	-0.026	-0.012	32.170	-0.006	-0.006	0.000	0.000	0.000	0.000
23	B	26	GLN	0	0.018	-0.003	34.677	-0.371	-0.371	0.000	0.000	0.000	0.000
24	B	27	ASN	0	-0.031	-0.012	36.923	0.071	0.071	0.000	0.000	0.000	0.000
25	B	28	GLY	0	0.022	-0.008	33.709	0.016	0.016	0.000	0.000	0.000	0.000
26	B	29	ARG	1	0.847	0.945	24.498	12.075	12.075	0.000	0.000	0.000	0.000
27	B	30	ILE	0	0.015	0.016	28.166	-0.040	-0.040	0.000	0.000	0.000	0.000
28	B	31	ARG	1	0.822	0.907	20.795	13.982	13.982	0.000	0.000	0.000	0.000
29	B	32	LEU	0	0.006	0.008	21.767	-0.002	-0.002	0.000	0.000	0.000	0.000
30	B	33	LEU	0	0.036	0.029	15.496	-0.335	-0.335	0.000	0.000	0.000	0.000
31	B	34	GLN	0	0.034	0.018	12.445	-0.294	-0.294	0.000	0.000	0.000	0.000
32	B	35	ARG	1	0.935	0.964	15.902	17.319	17.319	0.000	0.000	0.000	0.000
33	B	36	PHE	0	0.129	0.066	13.662	-1.412	-1.412	0.000	0.000	0.000	0.000
34	B	37	ASN	0	-0.027	-0.022	12.155	-2.034	-2.034	0.000	0.000	0.000	0.000
35	B	38	LYS	1	0.861	0.915	12.308	18.341	18.341	0.000	0.000	0.000	0.000
36	B	39	ARG	1	0.828	0.948	8.037	30.922	30.922	0.000	0.000	0.000	0.000
37	B	40	SER	0	0.009	-0.010	6.729	-3.999	-3.999	0.000	0.000	0.000	0.000
38	B	41	PRO	0	0.052	0.019	7.540	1.898	1.898	0.000	0.000	0.000	0.000
39	B	42	GLN	0	-0.026	0.001	4.730	4.417	4.476	-0.001	0.001	-0.058	0.000
40	B	43	LEU	0	0.027	0.015	9.038	1.125	1.125	0.000	0.000	0.000	0.000
41	B	44	GLU	-1	-0.795	-0.888	12.060	-16.372	-16.372	0.000	0.000	0.000	0.000
42	B	45	ASN	0	-0.030	-0.014	14.609	1.801	1.801	0.000	0.000	0.000	0.000
43	B	46	LEU	0	0.033	0.020	14.436	0.552	0.552	0.000	0.000	0.000	0.000
44	B	47	ARG	1	0.788	0.879	17.244	15.862	15.862	0.000	0.000	0.000	0.000
45	B	48	ASP	-1	-0.898	-0.955	18.186	-13.931	-13.931	0.000	0.000	0.000	0.000
46	B	49	TYR	0	0.035	0.018	19.912	0.503	0.503	0.000	0.000	0.000	0.000
47	B	50	ARG	1	0.735	0.841	19.704	14.520	14.520	0.000	0.000	0.000	0.000
48	B	51	ILE	0	0.036	0.029	18.986	0.387	0.387	0.000	0.000	0.000	0.000
49	B	52	VAL	0	0.003	0.007	21.448	-0.320	-0.320	0.000	0.000	0.000	0.000
50	B	53	GLN	0	-0.022	-0.022	22.876	0.203	0.203	0.000	0.000	0.000	0.000
51	B	54	PHE	0	0.035	0.009	24.935	0.200	0.200	0.000	0.000	0.000	0.000
52	B	55	GLN	0	0.031	0.017	27.087	-0.264	-0.264	0.000	0.000	0.000	0.000
53	B	56	SER	0	-0.013	-0.007	30.711	0.055	0.055	0.000	0.000	0.000	0.000
54	B	57	LYS	1	0.955	0.968	34.463	8.845	8.845	0.000	0.000	0.000	0.000
55	B	58	PRO	0	-0.020	0.014	37.058	0.020	0.020	0.000	0.000	0.000	0.000
56	B	59	ASN	0	-0.026	-0.023	39.786	0.238	0.238	0.000	0.000	0.000	0.000
57	B	60	THR	0	0.012	0.003	38.532	0.007	0.007	0.000	0.000	0.000	0.000
58	B	61	ILE	0	-0.039	-0.023	40.101	0.013	0.013	0.000	0.000	0.000	0.000
59	B	62	LEU	0	-0.012	0.016	33.924	-0.025	-0.025	0.000	0.000	0.000	0.000
60	B	63	LEU	0	0.007	-0.009	38.057	0.130	0.130	0.000	0.000	0.000	0.000
61	B	64	PRO	0	-0.014	-0.016	39.291	-0.201	-0.201	0.000	0.000	0.000	0.000
62	B	65	HIS	1	0.864	0.952	33.738	9.182	9.182	0.000	0.000	0.000	0.000
63	B	66	HIS	0	0.064	0.053	37.196	-0.144	-0.144	0.000	0.000	0.000	0.000
64	B	67	ALA	0	0.044	0.022	32.144	-0.155	-0.155	0.000	0.000	0.000	0.000
65	B	68	ASP	-1	-0.776	-0.867	31.307	-10.300	-10.300	0.000	0.000	0.000	0.000
66	B	69	ALA	0	0.002	-0.012	28.756	-0.315	-0.315	0.000	0.000	0.000	0.000
67	B	70	ASP	-1	-0.755	-0.826	30.118	-9.591	-9.591	0.000	0.000	0.000	0.000
68	B	71	PHE	0	0.000	-0.010	28.320	-0.566	-0.566	0.000	0.000	0.000	0.000
69	B	72	LEU	0	0.001	0.004	27.055	0.328	0.328	0.000	0.000	0.000	0.000
70	B	73	LEU	0	0.005	-0.002	27.781	-0.467	-0.467	0.000	0.000	0.000	0.000
71	B	74	PHE	0	0.043	0.007	26.918	0.115	0.115	0.000	0.000	0.000	0.000
72	B	75	VAL	0	-0.009	-0.005	28.719	-0.204	-0.204	0.000	0.000	0.000	0.000
73	B	76	LEU	0	-0.053	-0.012	24.131	0.029	0.029	0.000	0.000	0.000	0.000
74	B	77	SER	0	0.027	0.006	28.213	0.225	0.225	0.000	0.000	0.000	0.000
75	B	78	GLY	0	0.043	0.028	30.993	-0.040	-0.040	0.000	0.000	0.000	0.000
76	B	79	ARG	1	0.819	0.895	34.378	7.564	7.564	0.000	0.000	0.000	0.000
77	B	80	ALA	0	0.028	0.010	35.471	-0.015	-0.015	0.000	0.000	0.000	0.000
78	B	81	ILE	0	-0.055	-0.028	37.595	0.199	0.199	0.000	0.000	0.000	0.000
79	B	82	LEU	0	0.032	0.036	36.054	-0.035	-0.035	0.000	0.000	0.000	0.000
80	B	83	THR	0	-0.096	-0.070	39.248	0.284	0.284	0.000	0.000	0.000	0.000
81	B	84	LEU	0	0.079	0.040	38.044	-0.143	-0.143	0.000	0.000	0.000	0.000
82	B	85	VAL	0	-0.069	-0.049	41.911	0.207	0.207	0.000	0.000	0.000	0.000
83	B	86	ASN	0	-0.006	-0.001	43.883	-0.312	-0.312	0.000	0.000	0.000	0.000
84	B	87	ASN	0	-0.071	-0.046	45.693	-0.063	-0.063	0.000	0.000	0.000	0.000
85	B	88	ASP	-1	-0.898	-0.954	48.243	-6.494	-6.494	0.000	0.000	0.000	0.000
86	B	89	ASP	-1	-0.894	-0.923	48.058	-6.594	-6.594	0.000	0.000	0.000	0.000
87	B	90	ARG	1	0.924	0.943	45.900	6.512	6.512	0.000	0.000	0.000	0.000
88	B	91	ASP	-1	-0.805	-0.851	44.498	-6.949	-6.949	0.000	0.000	0.000	0.000
89	B	92	SER	0	-0.085	-0.041	43.578	-0.111	-0.111	0.000	0.000	0.000	0.000
90	B	93	TYR	0	-0.004	-0.023	39.941	0.010	0.010	0.000	0.000	0.000	0.000
91	B	94	ASN	0	-0.055	-0.037	40.631	-0.167	-0.167	0.000	0.000	0.000	0.000
92	B	95	LEU	0	-0.031	-0.009	35.103	-0.014	-0.014	0.000	0.000	0.000	0.000
93	B	96	HIS	0	-0.020	-0.036	36.097	0.214	0.214	0.000	0.000	0.000	0.000
94	B	97	PRO	0	0.031	0.011	31.800	-0.175	-0.175	0.000	0.000	0.000	0.000
95	B	98	GLY	0	0.010	0.011	30.282	0.171	0.171	0.000	0.000	0.000	0.000
96	B	99	ASP	-1	-0.791	-0.853	31.343	-8.502	-8.502	0.000	0.000	0.000	0.000
97	B	100	ALA	0	-0.006	-0.004	30.252	-0.298	-0.298	0.000	0.000	0.000	0.000
98	B	101	GLN	0	-0.014	-0.033	32.029	0.312	0.312	0.000	0.000	0.000	0.000
99	B	102	ARG	1	0.800	0.865	32.500	9.230	9.230	0.000	0.000	0.000	0.000
100	B	103	ILE	0	-0.023	-0.010	33.029	0.320	0.320	0.000	0.000	0.000	0.000
101	B	104	PRO	0	0.043	0.022	33.623	-0.311	-0.311	0.000	0.000	0.000	0.000
102	B	105	ALA	0	0.013	0.014	33.161	0.125	0.125	0.000	0.000	0.000	0.000
103	B	106	GLY	0	-0.032	-0.006	34.857	0.237	0.237	0.000	0.000	0.000	0.000
104	B	107	THR	0	-0.032	-0.027	37.450	0.323	0.323	0.000	0.000	0.000	0.000
105	B	108	THR	0	-0.018	-0.011	38.170	-0.171	-0.171	0.000	0.000	0.000	0.000
106	B	109	TYR	0	-0.019	-0.006	32.965	0.119	0.119	0.000	0.000	0.000	0.000
107	B	110	TYR	0	-0.004	-0.006	39.301	0.058	0.058	0.000	0.000	0.000	0.000
108	B	111	LEU	0	0.002	0.003	34.057	0.025	0.025	0.000	0.000	0.000	0.000
109	B	112	VAL	0	-0.006	-0.004	38.550	-0.003	-0.003	0.000	0.000	0.000	0.000
110	B	113	ASN	0	0.032	0.026	36.623	0.028	0.028	0.000	0.000	0.000	0.000
111	B	114	PRO	0	-0.064	-0.039	38.987	0.184	0.184	0.000	0.000	0.000	0.000
112	B	115	HIS	0	-0.001	0.002	37.404	0.385	0.385	0.000	0.000	0.000	0.000
113	B	116	ASP	-1	-0.833	-0.912	41.296	-6.836	-6.836	0.000	0.000	0.000	0.000
114	B	117	HIS	0	0.007	0.002	40.979	-0.066	-0.066	0.000	0.000	0.000	0.000
115	B	118	GLN	0	-0.007	0.003	35.646	-0.181	-0.181	0.000	0.000	0.000	0.000
116	B	119	ASN	0	0.036	0.005	33.123	0.252	0.252	0.000	0.000	0.000	0.000
117	B	120	LEU	0	-0.028	-0.004	32.799	0.028	0.028	0.000	0.000	0.000	0.000
118	B	121	LYS	1	0.817	0.903	24.042	12.007	12.007	0.000	0.000	0.000	0.000
119	B	122	MET	0	-0.026	-0.017	28.632	0.227	0.227	0.000	0.000	0.000	0.000
120	B	123	ILE	0	0.015	0.016	22.354	-0.371	-0.371	0.000	0.000	0.000	0.000
121	B	124	TRP	0	0.001	-0.013	25.679	0.430	0.430	0.000	0.000	0.000	0.000
122	B	125	LEU	0	-0.008	0.018	21.526	-0.568	-0.568	0.000	0.000	0.000	0.000
123	B	126	ALA	0	0.016	0.002	24.121	0.610	0.610	0.000	0.000	0.000	0.000
124	B	127	ILE	0	0.014	-0.004	24.377	-0.737	-0.737	0.000	0.000	0.000	0.000
125	B	128	PRO	0	-0.079	-0.043	24.821	0.471	0.471	0.000	0.000	0.000	0.000
126	B	129	VAL	0	0.021	0.023	27.421	-0.199	-0.199	0.000	0.000	0.000	0.000
127	B	130	ASN	0	-0.050	-0.036	30.113	0.165	0.165	0.000	0.000	0.000	0.000
128	B	131	LYS	1	0.749	0.856	26.534	10.635	10.635	0.000	0.000	0.000	0.000
129	B	132	PRO	0	0.028	0.035	22.136	-0.128	-0.128	0.000	0.000	0.000	0.000
130	B	133	GLY	0	0.068	0.039	21.292	-0.376	-0.376	0.000	0.000	0.000	0.000
131	B	134	ARG	1	0.850	0.913	22.309	12.135	12.135	0.000	0.000	0.000	0.000
132	B	135	TYR	0	-0.040	-0.031	24.897	-0.020	-0.020	0.000	0.000	0.000	0.000
133	B	136	ASP	-1	-0.847	-0.901	28.338	-10.652	-10.652	0.000	0.000	0.000	0.000
134	B	137	ASP	-1	-0.812	-0.916	31.136	-10.118	-10.118	0.000	0.000	0.000	0.000
135	B	138	PHE	0	-0.021	-0.008	33.464	0.181	0.181	0.000	0.000	0.000	0.000
136	B	139	PHE	0	0.009	-0.020	34.431	0.154	0.154	0.000	0.000	0.000	0.000
137	B	140	LEU	0	0.034	0.022	39.140	0.112	0.112	0.000	0.000	0.000	0.000
138	B	141	SER	0	-0.001	0.021	42.242	0.157	0.157	0.000	0.000	0.000	0.000
139	B	142	SER	0	0.016	0.015	42.712	-0.233	-0.233	0.000	0.000	0.000	0.000
140	B	143	THR	0	-0.095	-0.047	41.159	0.023	0.023	0.000	0.000	0.000	0.000
141	B	144	GLN	0	0.004	-0.017	42.712	-0.076	-0.076	0.000	0.000	0.000	0.000
142	B	145	ALA	0	-0.047	-0.008	37.217	-0.077	-0.077	0.000	0.000	0.000	0.000
143	B	146	GLN	0	-0.047	-0.032	37.257	-0.252	-0.252	0.000	0.000	0.000	0.000
144	B	147	GLN	0	0.036	0.032	39.341	0.318	0.318	0.000	0.000	0.000	0.000
145	B	148	SER	0	0.028	0.011	41.018	-0.147	-0.147	0.000	0.000	0.000	0.000
146	B	149	TYR	0	0.035	0.000	40.059	0.053	0.053	0.000	0.000	0.000	0.000
147	B	150	LEU	0	-0.008	0.000	41.954	0.062	0.062	0.000	0.000	0.000	0.000
148	B	151	GLN	0	-0.017	-0.025	44.523	0.082	0.082	0.000	0.000	0.000	0.000
149	B	152	GLY	0	-0.023	0.002	43.344	-0.015	-0.015	0.000	0.000	0.000	0.000
150	B	153	PHE	0	-0.047	-0.014	44.073	0.028	0.028	0.000	0.000	0.000	0.000
151	B	154	SER	0	0.007	-0.005	47.693	0.069	0.069	0.000	0.000	0.000	0.000
152	B	155	HIS	1	0.834	0.917	50.531	6.115	6.115	0.000	0.000	0.000	0.000
153	B	156	ASN	0	0.132	0.071	53.713	0.076	0.076	0.000	0.000	0.000	0.000
154	B	157	ILE	0	-0.014	0.014	50.427	0.076	0.076	0.000	0.000	0.000	0.000
155	B	158	LEU	0	0.011	0.025	49.251	0.035	0.035	0.000	0.000	0.000	0.000
156	B	159	GLU	-1	-0.826	-0.937	53.189	-5.592	-5.592	0.000	0.000	0.000	0.000
157	B	160	THR	0	-0.059	-0.044	56.387	0.113	0.113	0.000	0.000	0.000	0.000
158	B	161	SER	0	-0.087	-0.055	53.219	0.018	0.018	0.000	0.000	0.000	0.000
159	B	162	PHE	0	-0.041	-0.032	50.799	-0.026	-0.026	0.000	0.000	0.000	0.000
160	B	163	HIS	0	-0.054	-0.008	56.580	0.035	0.035	0.000	0.000	0.000	0.000
161	B	164	SER	0	-0.016	-0.022	58.907	0.104	0.104	0.000	0.000	0.000	0.000
162	B	165	GLU	-1	-0.896	-0.940	59.125	-5.242	-5.242	0.000	0.000	0.000	0.000
163	B	166	PHE	0	0.041	-0.011	51.131	-0.107	-0.107	0.000	0.000	0.000	0.000
164	B	167	GLU	-1	-0.838	-0.903	55.800	-5.582	-5.582	0.000	0.000	0.000	0.000
165	B	168	GLU	-1	-0.758	-0.844	56.923	-5.453	-5.453	0.000	0.000	0.000	0.000
166	B	169	ILE	0	-0.007	-0.002	52.449	-0.097	-0.097	0.000	0.000	0.000	0.000
167	B	170	ASN	0	-0.018	-0.016	51.439	-0.187	-0.187	0.000	0.000	0.000	0.000
168	B	171	ARG	1	0.733	0.848	52.544	5.340	5.340	0.000	0.000	0.000	0.000
169	B	172	VAL	0	-0.053	-0.026	54.135	-0.011	-0.011	0.000	0.000	0.000	0.000
170	B	173	LEU	0	-0.046	-0.012	49.675	-0.095	-0.095	0.000	0.000	0.000	0.000
171	B	174	PHE	0	-0.038	-0.031	47.831	-0.171	-0.171	0.000	0.000	0.000	0.000
172	B	175	GLY	0	0.005	0.016	48.137	-0.137	-0.137	0.000	0.000	0.000	0.000
173	B	183	GLN	0	0.043	0.017	44.774	0.008	0.008	0.000	0.000	0.000	0.000
174	B	184	GLU	-1	-0.834	-0.911	40.853	-7.889	-7.889	0.000	0.000	0.000	0.000
175	B	185	GLY	0	-0.006	-0.030	38.418	-0.020	-0.020	0.000	0.000	0.000	0.000
176	B	186	VAL	0	0.021	0.021	35.489	0.131	0.131	0.000	0.000	0.000	0.000
177	B	187	ILE	0	-0.035	-0.004	33.456	-0.007	-0.007	0.000	0.000	0.000	0.000
178	B	188	VAL	0	0.006	0.013	38.035	0.023	0.023	0.000	0.000	0.000	0.000
179	B	189	GLU	-1	-0.878	-0.940	41.474	-7.304	-7.304	0.000	0.000	0.000	0.000
180	B	190	LEU	0	-0.079	-0.046	43.370	0.161	0.161	0.000	0.000	0.000	0.000
181	B	191	SER	0	0.032	-0.002	46.398	0.002	0.002	0.000	0.000	0.000	0.000
182	B	192	LYS	1	0.906	0.900	46.588	6.753	6.753	0.000	0.000	0.000	0.000
183	B	193	GLU	-1	-0.815	-0.858	49.333	-5.830	-5.830	0.000	0.000	0.000	0.000
184	B	194	GLN	0	0.065	0.046	48.916	0.017	0.017	0.000	0.000	0.000	0.000
185	B	195	ILE	0	0.079	0.060	44.537	-0.023	-0.023	0.000	0.000	0.000	0.000
186	B	196	ARG	1	0.844	0.921	47.407	5.973	5.973	0.000	0.000	0.000	0.000
187	B	197	GLN	0	-0.039	-0.036	50.131	0.055	0.055	0.000	0.000	0.000	0.000
188	B	198	LEU	0	-0.024	-0.008	45.607	0.058	0.058	0.000	0.000	0.000	0.000
189	B	199	SER	0	0.014	-0.032	45.839	0.037	0.037	0.000	0.000	0.000	0.000
190	B	200	ARG	1	0.820	0.917	47.130	5.954	5.954	0.000	0.000	0.000	0.000
191	B	201	ARG	1	0.904	0.953	48.713	6.433	6.433	0.000	0.000	0.000	0.000
192	B	202	ALA	0	0.000	0.014	43.673	-0.036	-0.036	0.000	0.000	0.000	0.000
193	B	203	LYS	1	0.851	0.922	44.581	7.022	7.022	0.000	0.000	0.000	0.000
194	B	204	SER	0	0.019	0.017	41.841	-0.193	-0.193	0.000	0.000	0.000	0.000
195	B	205	SER	0	-0.013	-0.017	37.646	0.183	0.183	0.000	0.000	0.000	0.000
196	B	206	SER	0	-0.003	-0.018	40.405	0.190	0.190	0.000	0.000	0.000	0.000
197	B	207	ARG	1	0.888	0.917	38.453	7.775	7.775	0.000	0.000	0.000	0.000
198	B	208	LYS	1	0.935	0.968	41.023	6.646	6.646	0.000	0.000	0.000	0.000
199	B	209	THR	0	0.012	0.013	38.594	0.083	0.083	0.000	0.000	0.000	0.000
200	B	210	ILE	0	-0.058	-0.025	35.550	-0.137	-0.137	0.000	0.000	0.000	0.000
201	B	211	SER	0	-0.032	-0.026	36.547	-0.279	-0.279	0.000	0.000	0.000	0.000
202	B	212	SER	0	0.034	0.035	38.781	0.069	0.069	0.000	0.000	0.000	0.000
203	B	213	GLU	-1	-0.848	-0.946	38.250	-8.020	-8.020	0.000	0.000	0.000	0.000
204	B	214	ASP	-1	-0.892	-0.933	38.677	-7.770	-7.770	0.000	0.000	0.000	0.000
205	B	215	GLU	-1	-0.812	-0.871	38.943	-7.343	-7.343	0.000	0.000	0.000	0.000
206	B	216	PRO	0	-0.004	0.018	36.524	-0.230	-0.230	0.000	0.000	0.000	0.000
207	B	217	PHE	0	-0.032	-0.038	31.366	0.244	0.244	0.000	0.000	0.000	0.000
208	B	218	ASN	0	-0.015	-0.008	34.018	-0.346	-0.346	0.000	0.000	0.000	0.000
209	B	219	LEU	0	0.002	0.014	27.001	0.179	0.179	0.000	0.000	0.000	0.000
210	B	220	ARG	1	0.803	0.852	26.694	10.489	10.489	0.000	0.000	0.000	0.000
211	B	221	SER	0	-0.044	-0.008	32.960	0.286	0.286	0.000	0.000	0.000	0.000
212	B	222	ARG	1	0.866	0.918	31.706	9.557	9.557	0.000	0.000	0.000	0.000
213	B	223	ASN	0	0.018	0.005	34.461	0.004	0.004	0.000	0.000	0.000	0.000
214	B	224	PRO	0	-0.007	0.016	29.949	-0.060	-0.060	0.000	0.000	0.000	0.000
215	B	225	ILE	0	-0.030	-0.009	26.069	0.267	0.267	0.000	0.000	0.000	0.000
216	B	226	TYR	0	-0.031	-0.016	23.924	-0.142	-0.142	0.000	0.000	0.000	0.000
217	B	227	SER	0	0.020	-0.016	28.797	-0.045	-0.045	0.000	0.000	0.000	0.000
218	B	228	ASN	0	-0.095	-0.049	27.698	0.110	0.110	0.000	0.000	0.000	0.000
219	B	229	ASN	0	-0.009	-0.003	30.834	0.162	0.162	0.000	0.000	0.000	0.000
220	B	230	PHE	0	0.016	0.021	25.837	0.017	0.017	0.000	0.000	0.000	0.000
221	B	231	GLY	0	0.071	0.040	25.483	-0.408	-0.408	0.000	0.000	0.000	0.000
222	B	232	LYS	1	0.849	0.926	26.170	9.753	9.753	0.000	0.000	0.000	0.000
223	B	233	PHE	0	0.042	0.021	21.107	-0.384	-0.384	0.000	0.000	0.000	0.000
224	B	234	PHE	0	-0.017	-0.009	26.286	0.446	0.446	0.000	0.000	0.000	0.000
225	B	235	GLU	-1	-0.752	-0.863	24.443	-12.605	-12.605	0.000	0.000	0.000	0.000
226	B	236	ILE	0	-0.052	-0.009	27.960	0.557	0.557	0.000	0.000	0.000	0.000
227	B	237	THR	0	0.073	0.023	27.853	-0.341	-0.341	0.000	0.000	0.000	0.000
228	B	238	PRO	0	0.052	0.023	27.990	0.338	0.338	0.000	0.000	0.000	0.000
229	B	239	GLU	-1	-0.909	-0.933	31.028	-8.894	-8.894	0.000	0.000	0.000	0.000
230	B	240	LYS	1	0.891	0.949	33.058	8.545	8.545	0.000	0.000	0.000	0.000
231	B	241	ASN	0	0.006	-0.007	32.999	0.101	0.101	0.000	0.000	0.000	0.000
232	B	242	PRO	0	-0.012	0.024	33.796	-0.304	-0.304	0.000	0.000	0.000	0.000
233	B	243	GLN	0	0.047	0.013	33.642	-0.402	-0.402	0.000	0.000	0.000	0.000
234	B	244	LEU	0	-0.041	-0.025	28.764	-0.290	-0.290	0.000	0.000	0.000	0.000
235	B	245	ARG	1	0.840	0.896	29.975	8.536	8.536	0.000	0.000	0.000	0.000
236	B	246	ASP	-1	-0.871	-0.918	32.056	-9.280	-9.280	0.000	0.000	0.000	0.000
237	B	247	LEU	0	-0.061	-0.029	28.085	-0.167	-0.167	0.000	0.000	0.000	0.000
238	B	248	ASP	-1	-0.813	-0.895	26.450	-12.626	-12.626	0.000	0.000	0.000	0.000
239	B	249	ILE	0	-0.006	-0.011	24.279	-0.696	-0.696	0.000	0.000	0.000	0.000
240	B	250	PHE	0	-0.043	-0.014	20.538	0.397	0.397	0.000	0.000	0.000	0.000
241	B	251	LEU	0	-0.012	0.007	24.301	-0.488	-0.488	0.000	0.000	0.000	0.000
242	B	252	SER	0	-0.016	-0.017	22.430	0.280	0.280	0.000	0.000	0.000	0.000
243	B	253	SER	0	0.001	-0.008	23.681	-0.092	-0.092	0.000	0.000	0.000	0.000
244	B	254	VAL	0	-0.036	-0.016	21.069	0.420	0.420	0.000	0.000	0.000	0.000
245	B	255	ASP	-1	-0.773	-0.846	23.893	-10.711	-10.711	0.000	0.000	0.000	0.000
246	B	256	ILE	0	-0.047	-0.029	19.520	-0.036	-0.036	0.000	0.000	0.000	0.000
247	B	257	ASN	0	-0.018	-0.008	23.734	-0.079	-0.079	0.000	0.000	0.000	0.000
248	B	258	GLU	-1	-0.850	-0.945	23.835	-11.231	-11.231	0.000	0.000	0.000	0.000
249	B	259	GLY	0	-0.003	0.010	22.659	0.367	0.367	0.000	0.000	0.000	0.000
250	B	260	ALA	0	0.003	0.015	22.913	0.188	0.188	0.000	0.000	0.000	0.000
251	B	261	LEU	0	-0.020	-0.018	16.945	-0.676	-0.676	0.000	0.000	0.000	0.000
252	B	262	LEU	0	-0.036	-0.008	18.267	0.559	0.559	0.000	0.000	0.000	0.000
253	B	263	LEU	0	0.011	-0.003	17.849	-0.859	-0.859	0.000	0.000	0.000	0.000
254	B	264	PRO	0	0.011	0.011	15.444	-0.305	-0.305	0.000	0.000	0.000	0.000
255	B	265	HIS	1	0.815	0.910	16.204	17.091	17.091	0.000	0.000	0.000	0.000
256	B	266	PHE	0	0.024	0.016	15.879	-1.086	-1.086	0.000	0.000	0.000	0.000
257	B	267	ASN	0	0.025	0.012	17.286	1.675	1.675	0.000	0.000	0.000	0.000
258	B	268	SER	0	0.022	0.003	18.701	-0.753	-0.753	0.000	0.000	0.000	0.000
259	B	269	LYS	1	0.799	0.885	20.421	12.341	12.341	0.000	0.000	0.000	0.000
260	B	270	ALA	0	0.006	0.014	20.257	-0.325	-0.325	0.000	0.000	0.000	0.000
261	B	271	ILE	0	-0.045	-0.012	15.010	-0.921	-0.921	0.000	0.000	0.000	0.000
262	B	272	VAL	0	-0.047	-0.025	15.728	0.938	0.938	0.000	0.000	0.000	0.000
263	B	273	ILE	0	-0.008	-0.005	14.978	-1.581	-1.581	0.000	0.000	0.000	0.000
264	B	274	LEU	0	-0.017	0.000	14.481	1.177	1.177	0.000	0.000	0.000	0.000
265	B	275	VAL	0	0.004	-0.020	16.037	-0.813	-0.813	0.000	0.000	0.000	0.000
266	B	276	ILE	0	0.030	0.020	15.867	0.679	0.679	0.000	0.000	0.000	0.000
267	B	277	ASN	0	-0.095	-0.058	19.234	0.099	0.099	0.000	0.000	0.000	0.000
268	B	278	GLU	-1	-0.838	-0.928	23.015	-10.467	-10.467	0.000	0.000	0.000	0.000
269	B	279	GLY	0	0.064	0.034	22.528	-0.064	-0.064	0.000	0.000	0.000	0.000
270	B	280	ASP	-1	-0.835	-0.875	18.505	-14.129	-14.129	0.000	0.000	0.000	0.000
271	B	281	ALA	0	-0.038	-0.025	15.838	0.410	0.410	0.000	0.000	0.000	0.000
272	B	282	ASN	0	-0.019	-0.011	12.157	0.007	0.007	0.000	0.000	0.000	0.000
273	B	283	ILE	0	-0.034	-0.016	9.430	0.913	0.913	0.000	0.000	0.000	0.000
274	B	284	GLU	-1	-0.848	-0.894	8.042	-25.571	-25.571	0.000	0.000	0.000	0.000
275	B	285	LEU	0	-0.023	-0.012	6.660	2.054	2.054	0.000	0.000	0.000	0.000
276	B	286	VAL	0	-0.045	-0.018	6.437	-3.737	-3.737	0.000	0.000	0.000	0.000
277	B	287	GLY	0	0.056	0.024	7.384	1.424	1.424	0.000	0.000	0.000	0.000
278	B	288	ILE	0	-0.006	-0.013	8.214	0.036	0.036	0.000	0.000	0.000	0.000
279	B	289	LYS	1	0.936	0.993	5.734	20.568	20.568	0.000	0.000	0.000	0.000
280	B	302	LEU	0	-0.015	-0.010	13.134	0.175	0.175	0.000	0.000	0.000	0.000
281	B	303	GLU	-1	-0.881	-0.946	9.473	-25.167	-25.167	0.000	0.000	0.000	0.000
282	B	304	VAL	0	0.006	-0.001	9.051	-1.034	-1.034	0.000	0.000	0.000	0.000
283	B	305	GLN	0	-0.038	-0.006	3.744	-13.468	-12.964	0.002	-0.127	-0.379	-0.001
284	B	306	ARG	1	0.967	0.968	3.727	31.943	32.268	0.000	-0.085	-0.241	0.000
285	B	307	TYR	0	-0.044	-0.039	2.294	-25.227	-20.717	10.851	-5.080	-10.281	-0.053
286	B	308	ARG	1	0.801	0.882	3.313	31.958	31.718	0.032	0.571	-0.362	0.000
287	B	309	ALA	0	0.022	0.006	5.754	-3.572	-3.572	0.000	0.000	0.000	0.000
288	B	310	GLU	-1	-0.854	-0.892	8.566	-16.339	-16.339	0.000	0.000	0.000	0.000
289	B	311	LEU	0	-0.085	-0.046	10.908	-0.959	-0.959	0.000	0.000	0.000	0.000
290	B	312	SER	0	0.052	0.004	14.325	0.640	0.640	0.000	0.000	0.000	0.000
291	B	313	GLU	-1	-0.820	-0.908	17.961	-12.326	-12.326	0.000	0.000	0.000	0.000
292	B	314	ASP	-1	-0.797	-0.898	19.898	-13.493	-13.493	0.000	0.000	0.000	0.000
293	B	315	ASP	-1	-0.799	-0.846	14.619	-19.059	-19.059	0.000	0.000	0.000	0.000
294	B	316	VAL	0	-0.013	-0.010	14.450	0.536	0.536	0.000	0.000	0.000	0.000
295	B	317	PHE	0	-0.009	-0.010	7.353	-1.953	-1.953	0.000	0.000	0.000	0.000
296	B	318	VAL	0	-0.025	-0.010	10.614	1.493	1.493	0.000	0.000	0.000	0.000
297	B	319	ILE	0	0.005	-0.001	10.252	-2.228	-2.228	0.000	0.000	0.000	0.000
298	B	320	PRO	0	-0.006	-0.002	9.915	1.839	1.839	0.000	0.000	0.000	0.000
299	B	321	ALA	0	0.045	0.029	13.211	0.390	0.390	0.000	0.000	0.000	0.000
300	B	322	ALA	0	-0.026	-0.020	14.970	-0.956	-0.956	0.000	0.000	0.000	0.000
301	B	323	TYR	0	-0.049	-0.024	7.977	0.352	0.352	0.000	0.000	0.000	0.000
302	B	324	PRO	0	-0.044	-0.021	12.148	0.727	0.727	0.000	0.000	0.000	0.000
303	B	325	PHE	0	0.041	0.010	11.302	-1.712	-1.712	0.000	0.000	0.000	0.000
304	B	326	VAL	0	-0.036	-0.011	12.076	1.468	1.468	0.000	0.000	0.000	0.000
305	B	327	VAL	0	0.011	-0.005	13.115	-1.150	-1.150	0.000	0.000	0.000	0.000
306	B	328	ASN	0	-0.018	-0.009	15.333	1.483	1.483	0.000	0.000	0.000	0.000
307	B	329	ALA	0	0.033	0.028	16.995	-0.618	-0.618	0.000	0.000	0.000	0.000
308	B	330	THR	0	0.023	-0.001	17.120	0.601	0.601	0.000	0.000	0.000	0.000
309	B	331	SER	0	-0.029	-0.031	19.995	0.479	0.479	0.000	0.000	0.000	0.000
310	B	332	ASN	0	-0.043	-0.033	22.461	-0.210	-0.210	0.000	0.000	0.000	0.000
311	B	333	LEU	0	-0.014	0.022	18.556	-0.095	-0.095	0.000	0.000	0.000	0.000
312	B	334	ASN	0	-0.015	-0.020	22.926	0.229	0.229	0.000	0.000	0.000	0.000
313	B	335	PHE	0	0.028	0.010	18.393	-0.508	-0.508	0.000	0.000	0.000	0.000
314	B	336	LEU	0	-0.004	0.014	21.044	0.629	0.629	0.000	0.000	0.000	0.000
315	B	337	ALA	0	-0.005	-0.009	19.046	-0.844	-0.844	0.000	0.000	0.000	0.000
316	B	338	PHE	0	0.030	0.019	20.151	0.716	0.716	0.000	0.000	0.000	0.000
317	B	339	GLY	0	0.017	0.007	19.746	-0.985	-0.985	0.000	0.000	0.000	0.000
318	B	340	ILE	0	0.037	0.013	19.800	0.793	0.793	0.000	0.000	0.000	0.000
319	B	341	ASN	0	0.018	0.006	20.923	0.049	0.049	0.000	0.000	0.000	0.000
320	B	342	ALA	0	-0.003	0.011	23.398	-0.146	-0.146	0.000	0.000	0.000	0.000
321	B	343	GLU	-1	-0.842	-0.941	24.920	-10.051	-10.051	0.000	0.000	0.000	0.000
322	B	344	ASN	0	-0.033	-0.024	27.537	-0.260	-0.260	0.000	0.000	0.000	0.000
323	B	345	ASN	0	0.009	0.015	21.988	-0.657	-0.657	0.000	0.000	0.000	0.000
324	B	346	GLN	0	-0.026	-0.007	24.566	0.572	0.572	0.000	0.000	0.000	0.000
325	B	347	ARG	1	0.788	0.860	21.185	12.306	12.306	0.000	0.000	0.000	0.000
326	B	348	ASN	0	-0.013	0.005	21.050	0.484	0.484	0.000	0.000	0.000	0.000
327	B	349	PHE	0	0.035	0.008	20.274	-0.883	-0.883	0.000	0.000	0.000	0.000
328	B	350	LEU	0	0.000	-0.012	16.522	0.249	0.249	0.000	0.000	0.000	0.000
329	B	351	ALA	0	-0.017	-0.009	20.713	0.272	0.272	0.000	0.000	0.000	0.000
330	B	352	GLY	0	0.037	0.023	22.775	-0.058	-0.058	0.000	0.000	0.000	0.000
331	B	353	GLU	-1	-0.792	-0.872	26.125	-9.140	-9.140	0.000	0.000	0.000	0.000
332	B	354	LYS	1	0.900	0.959	28.242	9.304	9.304	0.000	0.000	0.000	0.000
333	B	355	ASP	-1	-0.787	-0.890	25.675	-11.119	-11.119	0.000	0.000	0.000	0.000
334	B	356	ASN	0	-0.029	-0.005	24.404	-0.682	-0.682	0.000	0.000	0.000	0.000
335	B	357	VAL	0	0.052	0.009	21.868	0.397	0.397	0.000	0.000	0.000	0.000
336	B	358	VAL	0	0.025	0.011	21.795	0.216	0.216	0.000	0.000	0.000	0.000
337	B	359	ARG	1	0.792	0.879	24.790	10.268	10.268	0.000	0.000	0.000	0.000
338	B	360	GLN	0	-0.048	-0.012	27.759	0.583	0.583	0.000	0.000	0.000	0.000
339	B	361	ILE	0	-0.053	-0.004	24.208	0.124	0.124	0.000	0.000	0.000	0.000
340	B	362	GLU	-1	-0.899	-0.947	28.896	-8.863	-8.863	0.000	0.000	0.000	0.000
341	B	363	ARG	1	0.863	0.914	31.322	8.216	8.216	0.000	0.000	0.000	0.000
342	B	364	GLN	0	0.058	0.018	32.194	-0.288	-0.288	0.000	0.000	0.000	0.000
343	B	365	VAL	0	0.027	0.017	28.045	-0.123	-0.123	0.000	0.000	0.000	0.000
344	B	366	GLN	0	-0.048	-0.042	27.555	-0.132	-0.132	0.000	0.000	0.000	0.000
345	B	367	GLU	-1	-0.891	-0.944	27.933	-8.990	-8.990	0.000	0.000	0.000	0.000
346	B	368	LEU	0	-0.027	-0.008	29.321	0.032	0.032	0.000	0.000	0.000	0.000
347	B	369	ALA	0	-0.047	-0.004	24.468	-0.259	-0.259	0.000	0.000	0.000	0.000
348	B	370	PHE	0	-0.033	-0.018	21.293	-0.672	-0.672	0.000	0.000	0.000	0.000
349	B	371	PRO	0	-0.016	-0.001	23.565	0.327	0.327	0.000	0.000	0.000	0.000
350	B	372	GLY	0	-0.021	-0.019	26.565	0.206	0.206	0.000	0.000	0.000	0.000
351	B	373	SER	0	-0.011	-0.019	29.182	0.000	0.000	0.000	0.000	0.000	0.000
352	B	374	ALA	0	0.038	-0.004	30.799	-0.226	-0.226	0.000	0.000	0.000	0.000
353	B	375	GLN	0	0.023	0.027	31.848	-0.118	-0.118	0.000	0.000	0.000	0.000
354	B	376	ASP	-1	-0.818	-0.879	29.718	-9.056	-9.056	0.000	0.000	0.000	0.000
355	B	377	VAL	0	0.018	0.017	26.375	-0.230	-0.230	0.000	0.000	0.000	0.000
356	B	378	GLU	-1	-0.816	-0.900	28.187	-8.797	-8.797	0.000	0.000	0.000	0.000
357	B	379	ARG	1	0.783	0.867	30.619	8.611	8.611	0.000	0.000	0.000	0.000
358	B	380	LEU	0	-0.038	-0.014	23.810	0.022	0.022	0.000	0.000	0.000	0.000
359	B	381	LEU	0	0.016	-0.001	24.104	-0.101	-0.101	0.000	0.000	0.000	0.000
360	B	382	LYN	0	0.007	0.032	27.027	-0.055	-0.055	0.000	0.000	0.000	0.000
361	B	383	LYS	1	0.905	0.956	27.601	10.107	10.107	0.000	0.000	0.000	0.000
362	B	384	GLN	0	0.022	0.019	24.780	0.506	0.506	0.000	0.000	0.000	0.000
363	B	385	ARG	1	0.854	0.883	27.771	8.857	8.857	0.000	0.000	0.000	0.000
364	B	386	GLU	-1	-0.809	-0.891	27.762	-9.744	-9.744	0.000	0.000	0.000	0.000
365	B	387	SER	0	-0.052	-0.062	26.281	-0.058	-0.058	0.000	0.000	0.000	0.000
366	B	388	TYR	0	-0.024	0.000	23.595	0.405	0.405	0.000	0.000	0.000	0.000
367	B	389	PHE	0	0.038	0.014	22.243	-0.644	-0.644	0.000	0.000	0.000	0.000
368	B	390	VAL	0	-0.052	-0.018	22.561	0.483	0.483	0.000	0.000	0.000	0.000
369	B	391	ASP	-1	-0.820	-0.915	23.613	-10.689	-10.689	0.000	0.000	0.000	0.000
370	B	392	ALA	0	-0.065	-0.014	20.710	-0.199	-0.199	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:4:ARG)