FMO DATABASE

FMODB ID: 8NJNY

Calculation Name: 1H7S-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1H7S

Chain ID: B

ChEMBL ID:

UniProt ID: P54278

Base Structure: X-ray

Registration Date: 2023-09-26

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	302
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4112540.436554
FMO2-HF: Nuclear repulsion	3993560.531194
FMO2-HF: Total energy	-118979.905359
FMO2-MP2: Total energy	-119320.437596

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:33:LEU)

Summations of interaction energy for fragment #1(B:33:LEU)

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.
-21.911	-11.842	9.004	-6.671	-12.402	-0.032

Interaction energy analysis for fragmet #1(B:33:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / 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	B	35	LEU	0	0.072	0.032	3.078	-2.539	0.499	0.124	-1.564	-1.597	0.002
4	B	36	SER	0	-0.035	-0.032	5.600	-0.172	-0.172	0.000	0.000	0.000	0.000
5	B	37	THR	0	0.052	0.021	1.930	-1.723	-0.743	3.847	-2.467	-2.359	-0.014
6	B	38	ALA	0	0.068	0.049	2.450	-2.006	-0.869	1.526	-0.753	-1.910	-0.001
7	B	39	VAL	0	-0.002	-0.017	3.120	0.547	-0.272	0.128	0.960	-0.268	0.000
8	B	40	LYS	1	0.777	0.884	6.251	0.617	0.617	0.000	0.000	0.000	0.000
9	B	41	GLU	-1	-0.861	-0.932	2.790	-8.678	-5.999	0.435	-1.487	-1.627	-0.017
10	B	42	LEU	0	-0.013	0.004	6.142	0.195	0.195	0.000	0.000	0.000	0.000
11	B	43	VAL	0	-0.015	-0.006	8.278	0.132	0.132	0.000	0.000	0.000	0.000
12	B	44	GLU	-1	-0.786	-0.887	9.513	-0.674	-0.674	0.000	0.000	0.000	0.000
13	B	45	ASN	0	0.006	-0.010	8.783	0.120	0.120	0.000	0.000	0.000	0.000
14	B	46	SER	0	-0.041	-0.043	11.911	0.065	0.065	0.000	0.000	0.000	0.000
15	B	47	LEU	0	-0.086	-0.054	14.212	0.060	0.060	0.000	0.000	0.000	0.000
16	B	48	ASP	-1	-0.878	-0.931	14.391	-0.494	-0.494	0.000	0.000	0.000	0.000
17	B	49	ALA	0	-0.063	-0.013	16.445	0.035	0.035	0.000	0.000	0.000	0.000
18	B	50	GLY	0	0.024	0.008	18.165	0.038	0.038	0.000	0.000	0.000	0.000
19	B	51	ALA	0	-0.053	-0.016	18.018	0.028	0.028	0.000	0.000	0.000	0.000
20	B	52	THR	0	0.024	0.008	19.994	0.003	0.003	0.000	0.000	0.000	0.000
21	B	53	ASN	0	-0.061	-0.033	20.807	0.031	0.031	0.000	0.000	0.000	0.000
22	B	54	ILE	0	0.069	0.033	14.481	-0.024	-0.024	0.000	0.000	0.000	0.000
23	B	55	ASP	-1	-0.813	-0.851	16.915	-0.138	-0.138	0.000	0.000	0.000	0.000
24	B	56	LEU	0	0.031	0.015	10.858	-0.023	-0.023	0.000	0.000	0.000	0.000
25	B	57	LYS	1	0.814	0.880	14.442	0.185	0.185	0.000	0.000	0.000	0.000
26	B	58	LEU	0	0.012	0.000	11.567	-0.008	-0.008	0.000	0.000	0.000	0.000
27	B	59	LYS	1	0.930	0.970	14.602	-0.003	-0.003	0.000	0.000	0.000	0.000
28	B	60	ASP	-1	-0.803	-0.918	14.811	0.119	0.119	0.000	0.000	0.000	0.000
29	B	61	TYR	0	-0.083	-0.057	14.223	0.032	0.032	0.000	0.000	0.000	0.000
30	B	62	GLY	0	0.039	0.012	10.849	0.015	0.015	0.000	0.000	0.000	0.000
31	B	63	VAL	0	-0.054	-0.023	10.273	0.030	0.030	0.000	0.000	0.000	0.000
32	B	64	ASP	-1	-0.845	-0.931	11.775	0.077	0.077	0.000	0.000	0.000	0.000
33	B	65	LEU	0	-0.041	-0.020	12.476	-0.023	-0.023	0.000	0.000	0.000	0.000
34	B	66	ILE	0	0.018	0.016	7.068	0.037	0.037	0.000	0.000	0.000	0.000
35	B	67	GLU	-1	-0.806	-0.873	10.427	-0.245	-0.245	0.000	0.000	0.000	0.000
36	B	68	VAL	0	0.022	0.027	10.170	0.047	0.047	0.000	0.000	0.000	0.000
37	B	69	SER	0	-0.021	-0.004	12.786	-0.019	-0.019	0.000	0.000	0.000	0.000
38	B	70	ASP	-1	-0.765	-0.858	15.486	-0.364	-0.364	0.000	0.000	0.000	0.000
39	B	71	ASN	0	-0.005	-0.018	17.848	-0.003	-0.003	0.000	0.000	0.000	0.000
40	B	72	GLY	0	0.055	0.031	19.258	0.019	0.019	0.000	0.000	0.000	0.000
41	B	73	CYS	0	-0.048	-0.038	20.249	0.014	0.014	0.000	0.000	0.000	0.000
42	B	74	GLY	0	-0.023	-0.003	19.319	0.021	0.021	0.000	0.000	0.000	0.000
43	B	75	VAL	0	0.012	-0.002	16.763	-0.011	-0.011	0.000	0.000	0.000	0.000
44	B	76	GLU	-1	-0.850	-0.913	20.033	-0.226	-0.226	0.000	0.000	0.000	0.000
45	B	77	GLU	-1	-0.874	-0.959	22.089	-0.171	-0.171	0.000	0.000	0.000	0.000
46	B	78	GLU	-1	-0.950	-0.969	23.406	-0.179	-0.179	0.000	0.000	0.000	0.000
47	B	79	ASN	0	-0.028	-0.035	19.493	-0.021	-0.021	0.000	0.000	0.000	0.000
48	B	80	PHE	0	-0.008	0.004	18.424	-0.032	-0.032	0.000	0.000	0.000	0.000
49	B	81	GLU	-1	-0.929	-0.975	17.129	-0.236	-0.236	0.000	0.000	0.000	0.000
50	B	82	GLY	0	-0.028	-0.012	17.081	-0.008	-0.008	0.000	0.000	0.000	0.000
51	B	83	LEU	0	-0.050	-0.049	13.277	-0.071	-0.071	0.000	0.000	0.000	0.000
52	B	84	THR	0	-0.032	-0.024	10.498	-0.071	-0.071	0.000	0.000	0.000	0.000
53	B	85	LEU	0	-0.014	0.024	12.266	0.032	0.032	0.000	0.000	0.000	0.000
54	B	108	GLY	0	0.007	0.006	11.772	-0.021	-0.021	0.000	0.000	0.000	0.000
55	B	109	GLU	-1	-0.863	-0.939	9.052	-0.872	-0.872	0.000	0.000	0.000	0.000
56	B	110	ALA	0	0.012	0.010	5.610	-0.265	-0.265	0.000	0.000	0.000	0.000
57	B	111	LEU	0	0.036	0.000	5.229	-0.507	-0.507	0.000	0.000	0.000	0.000
58	B	112	SER	0	0.051	0.047	7.225	0.139	0.139	0.000	0.000	0.000	0.000
59	B	113	SER	0	-0.048	-0.017	3.110	-1.582	-0.664	0.145	-0.415	-0.648	-0.003
60	B	114	LEU	0	0.009	-0.009	2.463	-0.335	0.515	0.619	-0.238	-1.231	0.000
61	B	115	CYS	0	-0.024	0.003	4.328	0.523	0.544	-0.001	-0.011	-0.010	0.000
62	B	116	ALA	0	0.029	0.039	6.294	0.211	0.211	0.000	0.000	0.000	0.000
63	B	117	LEU	0	-0.054	-0.020	2.229	0.299	-0.055	2.019	-0.315	-1.351	0.000
64	B	118	SER	0	-0.068	-0.039	6.318	0.132	0.132	0.000	0.000	0.000	0.000
65	B	119	ASP	-1	-0.870	-0.937	8.560	-0.054	-0.054	0.000	0.000	0.000	0.000
66	B	120	VAL	0	0.020	0.008	7.876	-0.013	-0.013	0.000	0.000	0.000	0.000
67	B	121	THR	0	-0.022	-0.014	10.971	0.045	0.045	0.000	0.000	0.000	0.000
68	B	122	ILE	0	0.010	-0.002	11.468	-0.035	-0.035	0.000	0.000	0.000	0.000
69	B	123	SER	0	-0.031	0.005	15.208	0.041	0.041	0.000	0.000	0.000	0.000
70	B	124	THR	0	0.022	0.002	18.021	-0.024	-0.024	0.000	0.000	0.000	0.000
71	B	125	CYS	0	-0.014	-0.006	20.080	0.026	0.026	0.000	0.000	0.000	0.000
72	B	126	HIS	0	0.112	0.080	23.328	-0.002	-0.002	0.000	0.000	0.000	0.000
73	B	127	ALA	0	0.003	-0.019	24.723	0.014	0.014	0.000	0.000	0.000	0.000
74	B	128	SER	0	-0.046	-0.003	27.807	0.010	0.010	0.000	0.000	0.000	0.000
75	B	129	ALA	0	0.006	0.010	27.237	0.008	0.008	0.000	0.000	0.000	0.000
76	B	130	LYS	1	0.915	0.952	29.200	0.106	0.106	0.000	0.000	0.000	0.000
77	B	131	VAL	0	-0.025	-0.015	28.040	0.005	0.005	0.000	0.000	0.000	0.000
78	B	132	GLY	0	0.065	0.030	24.526	-0.007	-0.007	0.000	0.000	0.000	0.000
79	B	133	THR	0	-0.035	-0.007	21.421	0.018	0.018	0.000	0.000	0.000	0.000
80	B	134	ARG	1	0.863	0.908	19.097	0.120	0.120	0.000	0.000	0.000	0.000
81	B	135	LEU	0	0.002	0.005	16.705	0.023	0.023	0.000	0.000	0.000	0.000
82	B	136	MET	0	-0.009	0.029	15.812	-0.009	-0.009	0.000	0.000	0.000	0.000
83	B	137	PHE	0	0.058	0.020	12.385	0.005	0.005	0.000	0.000	0.000	0.000
84	B	138	ASP	-1	-0.796	-0.877	13.762	-0.127	-0.127	0.000	0.000	0.000	0.000
85	B	139	HIS	1	0.831	0.883	10.274	-0.008	-0.008	0.000	0.000	0.000	0.000
86	B	140	ASN	0	-0.085	-0.041	10.705	0.001	0.001	0.000	0.000	0.000	0.000
87	B	141	GLY	0	0.040	0.014	11.986	-0.050	-0.050	0.000	0.000	0.000	0.000
88	B	142	LYS	1	0.976	1.002	12.545	0.115	0.115	0.000	0.000	0.000	0.000
89	B	143	ILE	0	0.006	0.004	16.253	0.013	0.013	0.000	0.000	0.000	0.000
90	B	144	ILE	0	-0.052	-0.019	16.470	0.026	0.026	0.000	0.000	0.000	0.000
91	B	145	GLN	0	-0.015	-0.024	19.459	0.014	0.014	0.000	0.000	0.000	0.000
92	B	146	LYS	1	0.902	0.943	20.172	0.142	0.142	0.000	0.000	0.000	0.000
93	B	147	THR	0	-0.032	-0.008	22.505	0.014	0.014	0.000	0.000	0.000	0.000
94	B	148	PRO	0	0.033	0.019	24.175	-0.014	-0.014	0.000	0.000	0.000	0.000
95	B	149	TYR	0	-0.029	-0.042	23.185	0.007	0.007	0.000	0.000	0.000	0.000
96	B	150	PRO	0	0.015	0.024	25.612	-0.007	-0.007	0.000	0.000	0.000	0.000
97	B	151	ARG	1	0.848	0.907	19.175	0.226	0.226	0.000	0.000	0.000	0.000
98	B	152	PRO	0	0.018	0.019	23.967	0.001	0.001	0.000	0.000	0.000	0.000
99	B	153	ARG	1	0.893	0.945	23.701	0.183	0.183	0.000	0.000	0.000	0.000
100	B	154	GLY	0	0.006	0.018	20.507	0.005	0.005	0.000	0.000	0.000	0.000
101	B	155	THR	0	0.005	-0.011	15.144	0.015	0.015	0.000	0.000	0.000	0.000
102	B	156	THR	0	-0.024	0.004	15.505	0.014	0.014	0.000	0.000	0.000	0.000
103	B	157	VAL	0	0.032	0.026	9.492	0.012	0.012	0.000	0.000	0.000	0.000
104	B	158	SER	0	-0.039	-0.045	11.867	0.007	0.007	0.000	0.000	0.000	0.000
105	B	159	VAL	0	0.027	0.012	6.271	0.001	0.001	0.000	0.000	0.000	0.000
106	B	160	GLN	0	-0.009	-0.014	9.372	0.056	0.056	0.000	0.000	0.000	0.000
107	B	161	GLN	0	0.007	0.004	10.756	0.048	0.048	0.000	0.000	0.000	0.000
108	B	162	LEU	0	0.041	0.031	3.559	-0.419	-0.010	0.009	-0.074	-0.345	0.000
109	B	163	PHE	0	0.006	-0.022	2.900	-1.033	0.047	0.154	-0.281	-0.953	0.001
110	B	164	SER	0	-0.001	0.006	7.547	0.027	0.027	0.000	0.000	0.000	0.000
111	B	165	THR	0	-0.031	-0.020	8.648	0.052	0.052	0.000	0.000	0.000	0.000
112	B	166	LEU	0	-0.013	-0.004	6.801	0.052	0.052	0.000	0.000	0.000	0.000
113	B	167	PRO	0	0.064	0.023	10.399	0.145	0.145	0.000	0.000	0.000	0.000
114	B	168	VAL	0	0.019	0.015	11.883	-0.011	-0.011	0.000	0.000	0.000	0.000
115	B	169	ARG	1	0.925	0.965	5.183	-2.388	-2.258	-0.001	-0.026	-0.103	0.000
116	B	170	HIS	0	0.006	0.015	9.168	-0.006	-0.006	0.000	0.000	0.000	0.000
117	B	171	LYS	1	0.925	0.945	10.677	-0.463	-0.463	0.000	0.000	0.000	0.000
118	B	172	GLU	-1	-0.770	-0.857	10.822	0.593	0.593	0.000	0.000	0.000	0.000
119	B	173	PHE	0	-0.035	-0.005	8.601	-0.024	-0.024	0.000	0.000	0.000	0.000
120	B	174	GLN	0	0.051	0.022	10.510	-0.099	-0.099	0.000	0.000	0.000	0.000
121	B	175	ARG	1	0.820	0.879	13.863	-0.558	-0.558	0.000	0.000	0.000	0.000
122	B	176	ASN	0	-0.120	-0.053	12.079	-0.119	-0.119	0.000	0.000	0.000	0.000
123	B	177	ILE	0	0.077	0.047	11.945	-0.007	-0.007	0.000	0.000	0.000	0.000
124	B	178	LYS	1	0.976	0.992	13.903	-0.191	-0.191	0.000	0.000	0.000	0.000
125	B	179	LYS	1	0.960	0.971	12.117	-0.428	-0.428	0.000	0.000	0.000	0.000
126	B	180	GLU	-1	-0.821	-0.899	7.721	0.613	0.613	0.000	0.000	0.000	0.000
127	B	181	TYR	0	0.055	0.018	10.446	-0.064	-0.064	0.000	0.000	0.000	0.000
128	B	182	ALA	0	-0.019	-0.008	12.627	-0.048	-0.048	0.000	0.000	0.000	0.000
129	B	183	LYS	1	0.866	0.918	7.086	-0.529	-0.529	0.000	0.000	0.000	0.000
130	B	184	MET	0	0.005	0.006	8.724	-0.053	-0.053	0.000	0.000	0.000	0.000
131	B	185	VAL	0	-0.033	-0.013	10.418	-0.053	-0.053	0.000	0.000	0.000	0.000
132	B	186	GLN	0	-0.013	-0.005	13.607	-0.020	-0.020	0.000	0.000	0.000	0.000
133	B	187	VAL	0	0.006	-0.003	8.936	-0.020	-0.020	0.000	0.000	0.000	0.000
134	B	188	LEU	0	0.004	0.002	12.108	-0.032	-0.032	0.000	0.000	0.000	0.000
135	B	189	HIS	0	0.058	0.016	13.816	-0.022	-0.022	0.000	0.000	0.000	0.000
136	B	190	ALA	0	0.000	0.013	14.730	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	191	TYR	0	0.045	0.004	11.027	-0.003	-0.003	0.000	0.000	0.000	0.000
138	B	192	CYS	0	-0.066	-0.012	16.301	0.005	0.005	0.000	0.000	0.000	0.000
139	B	193	ILE	0	-0.028	-0.022	19.062	0.009	0.009	0.000	0.000	0.000	0.000
140	B	194	ILE	0	-0.043	-0.014	17.996	0.009	0.009	0.000	0.000	0.000	0.000
141	B	195	SER	0	-0.004	-0.018	18.164	-0.012	-0.012	0.000	0.000	0.000	0.000
142	B	196	ALA	0	-0.047	-0.013	20.766	0.009	0.009	0.000	0.000	0.000	0.000
143	B	197	GLY	0	-0.017	-0.011	24.182	-0.010	-0.010	0.000	0.000	0.000	0.000
144	B	198	ILE	0	-0.023	-0.009	19.180	-0.004	-0.004	0.000	0.000	0.000	0.000
145	B	199	ARG	1	0.735	0.838	21.594	0.151	0.151	0.000	0.000	0.000	0.000
146	B	200	VAL	0	0.000	-0.005	16.504	-0.015	-0.015	0.000	0.000	0.000	0.000
147	B	201	SER	0	-0.047	-0.047	18.281	0.030	0.030	0.000	0.000	0.000	0.000
148	B	202	CYS	0	0.008	0.017	15.172	-0.015	-0.015	0.000	0.000	0.000	0.000
149	B	203	THR	0	0.021	0.024	17.298	0.025	0.025	0.000	0.000	0.000	0.000
150	B	204	ASN	0	0.055	0.015	17.059	-0.007	-0.007	0.000	0.000	0.000	0.000
151	B	205	GLN	0	-0.069	-0.050	18.639	-0.006	-0.006	0.000	0.000	0.000	0.000
152	B	206	LEU	0	0.007	0.033	19.223	0.009	0.009	0.000	0.000	0.000	0.000
153	B	207	GLY	0	0.049	0.018	20.453	-0.005	-0.005	0.000	0.000	0.000	0.000
154	B	208	GLN	0	-0.024	-0.008	22.385	-0.012	-0.012	0.000	0.000	0.000	0.000
155	B	209	GLY	0	-0.003	0.017	24.759	-0.006	-0.006	0.000	0.000	0.000	0.000
156	B	210	LYS	1	0.977	0.988	25.393	-0.008	-0.008	0.000	0.000	0.000	0.000
157	B	211	ARG	1	0.833	0.893	18.076	0.054	0.054	0.000	0.000	0.000	0.000
158	B	212	GLN	0	-0.045	-0.023	22.573	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	213	PRO	0	0.040	0.009	21.845	-0.005	-0.005	0.000	0.000	0.000	0.000
160	B	214	VAL	0	-0.059	-0.020	17.611	0.012	0.012	0.000	0.000	0.000	0.000
161	B	215	VAL	0	0.008	-0.005	18.321	0.007	0.007	0.000	0.000	0.000	0.000
162	B	216	CYS	0	-0.019	-0.025	20.858	-0.013	-0.013	0.000	0.000	0.000	0.000
163	B	217	THR	0	0.015	0.040	21.309	0.010	0.010	0.000	0.000	0.000	0.000
164	B	218	GLY	0	0.025	-0.005	23.877	-0.002	-0.002	0.000	0.000	0.000	0.000
165	B	219	GLY	0	0.005	0.013	24.959	0.002	0.002	0.000	0.000	0.000	0.000
166	B	220	SER	0	-0.026	-0.041	25.909	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	221	PRO	0	0.045	0.020	26.908	-0.010	-0.010	0.000	0.000	0.000	0.000
168	B	222	SER	0	0.013	0.006	28.847	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	223	ILE	0	0.064	0.019	24.567	0.000	0.000	0.000	0.000	0.000	0.000
170	B	224	LYS	1	0.944	0.979	26.481	0.052	0.052	0.000	0.000	0.000	0.000
171	B	225	GLU	-1	-0.836	-0.884	28.959	-0.071	-0.071	0.000	0.000	0.000	0.000
172	B	226	ASN	0	0.001	0.011	23.536	0.011	0.011	0.000	0.000	0.000	0.000
173	B	227	ILE	0	-0.007	-0.001	24.652	0.003	0.003	0.000	0.000	0.000	0.000
174	B	228	GLY	0	-0.009	0.005	25.719	0.007	0.007	0.000	0.000	0.000	0.000
175	B	229	SER	0	-0.090	-0.043	25.069	0.005	0.005	0.000	0.000	0.000	0.000
176	B	230	VAL	0	-0.038	-0.008	21.009	0.004	0.004	0.000	0.000	0.000	0.000
177	B	231	PHE	0	-0.035	-0.030	21.045	0.010	0.010	0.000	0.000	0.000	0.000
178	B	232	GLY	0	0.035	0.026	25.989	0.008	0.008	0.000	0.000	0.000	0.000
179	B	233	GLN	0	0.046	-0.013	29.432	-0.003	-0.003	0.000	0.000	0.000	0.000
180	B	234	LYS	1	0.884	0.950	32.140	0.014	0.014	0.000	0.000	0.000	0.000
181	B	235	GLN	0	-0.005	-0.003	27.364	0.006	0.006	0.000	0.000	0.000	0.000
182	B	236	LEU	0	0.024	0.000	29.363	0.000	0.000	0.000	0.000	0.000	0.000
183	B	237	GLN	0	0.005	0.018	32.316	0.001	0.001	0.000	0.000	0.000	0.000
184	B	238	SER	0	0.012	0.015	33.161	0.000	0.000	0.000	0.000	0.000	0.000
185	B	239	LEU	0	-0.064	-0.021	28.990	0.001	0.001	0.000	0.000	0.000	0.000
186	B	240	ILE	0	0.014	0.001	33.174	0.000	0.000	0.000	0.000	0.000	0.000
187	B	241	PRO	0	-0.017	-0.014	32.349	-0.002	-0.002	0.000	0.000	0.000	0.000
188	B	242	PHE	0	0.022	-0.012	28.154	0.004	0.004	0.000	0.000	0.000	0.000
189	B	243	VAL	0	-0.024	-0.032	32.724	-0.003	-0.003	0.000	0.000	0.000	0.000
190	B	244	GLN	0	-0.001	-0.004	32.908	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	245	LEU	0	-0.017	0.003	35.563	0.001	0.001	0.000	0.000	0.000	0.000
192	B	246	PRO	0	0.005	0.000	37.194	-0.002	-0.002	0.000	0.000	0.000	0.000
193	B	247	PRO	0	-0.018	-0.009	36.405	0.002	0.002	0.000	0.000	0.000	0.000
194	B	248	SER	0	0.039	0.006	38.364	0.002	0.002	0.000	0.000	0.000	0.000
195	B	249	ASP	-1	-0.838	-0.924	40.638	-0.025	-0.025	0.000	0.000	0.000	0.000
196	B	250	SER	0	0.060	0.029	41.786	0.000	0.000	0.000	0.000	0.000	0.000
197	B	251	VAL	0	-0.036	-0.004	36.154	0.001	0.001	0.000	0.000	0.000	0.000
198	B	252	CYS	0	-0.050	-0.032	37.481	-0.001	-0.001	0.000	0.000	0.000	0.000
199	B	253	GLU	-1	-0.906	-0.951	38.405	-0.014	-0.014	0.000	0.000	0.000	0.000
200	B	254	GLU	-1	-0.866	-0.908	36.897	-0.009	-0.009	0.000	0.000	0.000	0.000
201	B	255	TYR	0	-0.079	-0.038	30.413	0.002	0.002	0.000	0.000	0.000	0.000
202	B	256	GLY	0	-0.024	-0.004	35.294	-0.002	-0.002	0.000	0.000	0.000	0.000
203	B	257	LEU	0	-0.068	-0.028	34.007	-0.002	-0.002	0.000	0.000	0.000	0.000
204	B	258	SER	0	0.015	-0.016	38.279	0.002	0.002	0.000	0.000	0.000	0.000
205	B	259	CYS	0	0.039	0.004	40.706	-0.002	-0.002	0.000	0.000	0.000	0.000
206	B	260	SER	0	0.024	0.012	42.941	-0.001	-0.001	0.000	0.000	0.000	0.000
207	B	261	ASP	-1	-0.796	-0.868	37.318	-0.043	-0.043	0.000	0.000	0.000	0.000
208	B	262	ALA	0	-0.026	-0.014	37.769	-0.004	-0.004	0.000	0.000	0.000	0.000
209	B	263	LEU	0	-0.029	-0.020	38.771	-0.003	-0.003	0.000	0.000	0.000	0.000
210	B	264	HIS	1	0.803	0.909	34.650	0.056	0.056	0.000	0.000	0.000	0.000
211	B	265	ASN	0	0.001	-0.006	33.606	-0.007	-0.007	0.000	0.000	0.000	0.000
212	B	266	LEU	0	0.044	0.027	31.072	-0.001	-0.001	0.000	0.000	0.000	0.000
213	B	267	PHE	0	-0.031	-0.013	26.609	-0.009	-0.009	0.000	0.000	0.000	0.000
214	B	268	TYR	0	0.009	0.017	29.185	0.008	0.008	0.000	0.000	0.000	0.000
215	B	269	ILE	0	-0.039	-0.017	27.730	-0.010	-0.010	0.000	0.000	0.000	0.000
216	B	270	SER	0	-0.012	-0.010	27.885	0.002	0.002	0.000	0.000	0.000	0.000
217	B	271	GLY	0	0.027	0.003	27.239	-0.005	-0.005	0.000	0.000	0.000	0.000
218	B	272	PHE	0	-0.045	-0.035	27.516	0.005	0.005	0.000	0.000	0.000	0.000
219	B	273	ILE	0	0.025	0.022	27.939	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	274	SER	0	-0.007	0.008	30.111	0.000	0.000	0.000	0.000	0.000	0.000
221	B	275	GLN	0	0.054	0.037	32.148	0.002	0.002	0.000	0.000	0.000	0.000
222	B	276	CYS	0	0.026	0.025	35.240	0.002	0.002	0.000	0.000	0.000	0.000
223	B	277	THR	0	-0.005	0.000	36.925	0.003	0.003	0.000	0.000	0.000	0.000
224	B	278	HIS	0	0.058	0.010	38.167	0.002	0.002	0.000	0.000	0.000	0.000
225	B	279	GLY	0	0.004	0.000	37.247	-0.001	-0.001	0.000	0.000	0.000	0.000
226	B	280	VAL	0	-0.047	-0.013	34.694	0.000	0.000	0.000	0.000	0.000	0.000
227	B	281	GLY	0	-0.004	0.008	32.169	-0.003	-0.003	0.000	0.000	0.000	0.000
228	B	282	ARG	1	0.798	0.871	25.669	-0.005	-0.005	0.000	0.000	0.000	0.000
229	B	283	SER	0	0.008	0.002	28.982	0.000	0.000	0.000	0.000	0.000	0.000
230	B	284	SER	0	-0.013	-0.020	23.430	0.007	0.007	0.000	0.000	0.000	0.000
231	B	285	THR	0	0.046	0.026	20.822	-0.005	-0.005	0.000	0.000	0.000	0.000
232	B	286	ASP	-1	-0.828	-0.899	20.909	0.012	0.012	0.000	0.000	0.000	0.000
233	B	287	ARG	1	0.856	0.952	20.727	0.002	0.002	0.000	0.000	0.000	0.000
234	B	288	GLN	0	-0.015	-0.008	21.020	-0.003	-0.003	0.000	0.000	0.000	0.000
235	B	289	PHE	0	-0.040	-0.025	17.217	0.001	0.001	0.000	0.000	0.000	0.000
236	B	290	PHE	0	0.061	0.023	18.870	0.004	0.004	0.000	0.000	0.000	0.000
237	B	291	PHE	0	-0.002	-0.023	17.513	-0.015	-0.015	0.000	0.000	0.000	0.000
238	B	292	ILE	0	0.062	0.048	18.782	0.018	0.018	0.000	0.000	0.000	0.000
239	B	293	ASN	0	-0.011	-0.027	19.191	-0.018	-0.018	0.000	0.000	0.000	0.000
240	B	294	ARG	1	0.934	0.960	20.074	0.142	0.142	0.000	0.000	0.000	0.000
241	B	295	ARG	1	0.977	1.003	14.939	0.304	0.304	0.000	0.000	0.000	0.000
242	B	296	PRO	0	-0.002	-0.001	13.316	0.031	0.031	0.000	0.000	0.000	0.000
243	B	297	CYS	0	-0.083	-0.027	13.916	-0.038	-0.038	0.000	0.000	0.000	0.000
244	B	298	ASP	-1	-0.911	-0.964	14.559	0.000	0.000	0.000	0.000	0.000	0.000
245	B	299	PRO	0	0.034	0.036	16.208	0.014	0.014	0.000	0.000	0.000	0.000
246	B	300	ALA	0	0.065	0.019	18.250	0.012	0.012	0.000	0.000	0.000	0.000
247	B	301	LYS	1	0.907	0.960	19.838	0.024	0.024	0.000	0.000	0.000	0.000
248	B	302	VAL	0	0.068	0.034	22.574	0.004	0.004	0.000	0.000	0.000	0.000
249	B	303	CYS	0	-0.023	0.002	20.190	0.007	0.007	0.000	0.000	0.000	0.000
250	B	304	ARG	1	0.932	0.962	22.218	-0.014	-0.014	0.000	0.000	0.000	0.000
251	B	305	LEU	0	0.037	0.032	24.974	0.003	0.003	0.000	0.000	0.000	0.000
252	B	306	VAL	0	0.013	0.007	26.102	0.002	0.002	0.000	0.000	0.000	0.000
253	B	307	ASN	0	-0.038	-0.041	24.319	0.006	0.006	0.000	0.000	0.000	0.000
254	B	308	GLU	-1	-0.934	-0.972	28.204	0.012	0.012	0.000	0.000	0.000	0.000
255	B	309	VAL	0	0.032	-0.001	30.702	0.001	0.001	0.000	0.000	0.000	0.000
256	B	310	TYR	0	-0.046	-0.029	31.007	0.002	0.002	0.000	0.000	0.000	0.000
257	B	311	HIS	1	0.835	0.908	29.006	-0.015	-0.015	0.000	0.000	0.000	0.000
258	B	312	MET	0	-0.082	-0.013	33.886	0.001	0.001	0.000	0.000	0.000	0.000
259	B	313	TYR	0	-0.040	-0.040	36.342	0.000	0.000	0.000	0.000	0.000	0.000
260	B	314	ASN	0	-0.085	-0.045	34.805	0.004	0.004	0.000	0.000	0.000	0.000
261	B	315	ARG	1	1.002	0.988	34.592	-0.011	-0.011	0.000	0.000	0.000	0.000
262	B	316	HIS	0	-0.002	-0.006	33.466	0.001	0.001	0.000	0.000	0.000	0.000
263	B	317	GLN	0	0.035	0.038	31.554	-0.001	-0.001	0.000	0.000	0.000	0.000
264	B	318	TYR	0	-0.038	-0.004	26.492	-0.002	-0.002	0.000	0.000	0.000	0.000
265	B	319	PRO	0	0.034	0.041	27.841	0.000	0.000	0.000	0.000	0.000	0.000
266	B	320	PHE	0	-0.002	-0.003	24.820	0.002	0.002	0.000	0.000	0.000	0.000
267	B	321	VAL	0	0.002	-0.020	24.299	-0.001	-0.001	0.000	0.000	0.000	0.000
268	B	322	VAL	0	0.007	0.021	22.820	-0.005	-0.005	0.000	0.000	0.000	0.000
269	B	323	LEU	0	0.014	0.019	23.301	0.003	0.003	0.000	0.000	0.000	0.000
270	B	324	ASN	0	-0.009	-0.006	22.835	-0.025	-0.025	0.000	0.000	0.000	0.000
271	B	325	ILE	0	0.005	-0.005	22.854	0.012	0.012	0.000	0.000	0.000	0.000
272	B	326	SER	0	-0.004	-0.012	23.801	-0.017	-0.017	0.000	0.000	0.000	0.000
273	B	327	VAL	0	-0.002	-0.005	24.564	0.012	0.012	0.000	0.000	0.000	0.000
274	B	328	ASP	-1	-0.789	-0.876	25.385	-0.150	-0.150	0.000	0.000	0.000	0.000
275	B	329	SER	0	-0.039	-0.035	23.940	-0.003	-0.003	0.000	0.000	0.000	0.000
276	B	330	GLU	-1	-0.892	-0.951	24.091	-0.113	-0.113	0.000	0.000	0.000	0.000
277	B	331	CYS	0	-0.037	0.004	26.394	0.009	0.009	0.000	0.000	0.000	0.000
278	B	332	VAL	0	-0.082	-0.044	19.829	0.005	0.005	0.000	0.000	0.000	0.000
279	B	333	ASP	-1	-0.934	-0.959	17.933	-0.196	-0.196	0.000	0.000	0.000	0.000
280	B	343	ILE	0	-0.008	-0.009	14.761	-0.016	-0.016	0.000	0.000	0.000	0.000
281	B	344	LEU	0	-0.047	-0.022	16.511	0.031	0.031	0.000	0.000	0.000	0.000
282	B	345	LEU	0	0.007	-0.003	19.600	-0.016	-0.016	0.000	0.000	0.000	0.000
283	B	346	GLN	0	-0.026	-0.012	23.147	0.023	0.023	0.000	0.000	0.000	0.000
284	B	347	GLU	-1	-0.832	-0.931	26.537	-0.068	-0.068	0.000	0.000	0.000	0.000
285	B	348	GLU	-1	-0.878	-0.956	23.601	-0.048	-0.048	0.000	0.000	0.000	0.000
286	B	349	LYS	1	0.872	0.918	27.531	0.025	0.025	0.000	0.000	0.000	0.000
287	B	350	LEU	0	0.057	0.035	30.573	0.004	0.004	0.000	0.000	0.000	0.000
288	B	351	LEU	0	0.006	0.017	25.617	0.001	0.001	0.000	0.000	0.000	0.000
289	B	352	LEU	0	-0.025	-0.027	26.261	0.004	0.004	0.000	0.000	0.000	0.000
290	B	353	ALA	0	0.044	0.026	30.132	0.003	0.003	0.000	0.000	0.000	0.000
291	B	354	VAL	0	0.021	0.010	32.445	0.003	0.003	0.000	0.000	0.000	0.000
292	B	355	LEU	0	-0.029	0.002	27.352	0.001	0.001	0.000	0.000	0.000	0.000
293	B	356	LYS	1	0.814	0.885	31.603	0.014	0.014	0.000	0.000	0.000	0.000
294	B	357	THR	0	0.016	-0.001	33.640	0.004	0.004	0.000	0.000	0.000	0.000
295	B	358	SER	0	-0.002	-0.015	33.867	0.000	0.000	0.000	0.000	0.000	0.000
296	B	359	LEU	0	-0.019	-0.018	30.243	0.001	0.001	0.000	0.000	0.000	0.000
297	B	360	ILE	0	0.013	0.011	34.860	0.002	0.002	0.000	0.000	0.000	0.000
298	B	361	GLY	0	0.052	0.043	38.063	0.002	0.002	0.000	0.000	0.000	0.000
299	B	362	MET	0	-0.093	-0.008	32.903	-0.002	-0.002	0.000	0.000	0.000	0.000
300	B	363	PHE	0	-0.057	-0.051	32.760	0.001	0.001	0.000	0.000	0.000	0.000
301	B	364	ASP	-1	-0.830	-0.876	38.917	-0.012	-0.012	0.000	0.000	0.000	0.000
302	B	365	SER	0	-0.115	-0.050	41.447	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:33:LEU)