FMO DATABASE

FMODB ID: 769LK

Calculation Name: 3H4J-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3H4J

Chain ID: B

ChEMBL ID:

UniProt ID: O74536

Base Structure: X-ray

Registration Date: 2023-09-24

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	330
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5228372.03699
FMO2-HF: Nuclear repulsion	5093430.750557
FMO2-HF: Total energy	-134941.286432
FMO2-MP2: Total energy	-135331.052656

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:27:SER)

Summations of interaction energy for fragment #1(B:27:SER)

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.
-3.088	0.0080000000000001	0.013	-1.285	-1.823	0.002

Interaction energy analysis for fragmet #1(B:27:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.058 / q_NPA : 0.020

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	29	ARG	1	0.962	0.985	3.092	-2.174	0.155	0.016	-1.184	-1.162	0.002
4	B	30	HIS	0	-0.012	-0.008	4.474	-0.817	-0.583	-0.001	-0.020	-0.213	0.000
5	B	31	ILE	0	-0.002	-0.006	4.081	0.436	0.607	-0.001	-0.035	-0.134	0.000
6	B	32	GLY	0	0.063	0.042	5.792	-0.002	-0.002	0.000	0.000	0.000	0.000
7	B	33	PRO	0	-0.013	-0.006	9.321	0.088	0.088	0.000	0.000	0.000	0.000
8	B	34	TYR	0	0.032	0.023	9.392	0.022	0.022	0.000	0.000	0.000	0.000
9	B	35	ILE	0	-0.023	-0.010	7.883	0.034	0.034	0.000	0.000	0.000	0.000
10	B	36	ILE	0	-0.025	-0.026	4.012	-0.170	-0.040	0.000	-0.016	-0.113	0.000
11	B	37	ARG	1	0.828	0.890	7.358	-0.155	-0.155	0.000	0.000	0.000	0.000
12	B	38	GLU	-1	-0.882	-0.936	10.232	0.117	0.117	0.000	0.000	0.000	0.000
13	B	39	THR	0	-0.059	-0.052	9.096	0.052	0.052	0.000	0.000	0.000	0.000
14	B	40	LEU	0	0.042	0.027	10.788	-0.033	-0.033	0.000	0.000	0.000	0.000
15	B	41	GLY	0	0.080	0.044	13.250	-0.015	-0.015	0.000	0.000	0.000	0.000
16	B	42	GLU	-1	-0.873	-0.906	11.966	-0.082	-0.082	0.000	0.000	0.000	0.000
17	B	43	GLY	0	0.076	0.040	13.523	0.005	0.005	0.000	0.000	0.000	0.000
18	B	44	SER	0	-0.021	-0.032	14.367	-0.017	-0.017	0.000	0.000	0.000	0.000
19	B	45	PHE	0	-0.009	-0.001	13.813	-0.003	-0.003	0.000	0.000	0.000	0.000
20	B	46	GLY	0	0.021	0.012	10.210	-0.058	-0.058	0.000	0.000	0.000	0.000
21	B	47	LYS	1	0.795	0.889	7.520	0.122	0.122	0.000	0.000	0.000	0.000
22	B	48	VAL	0	0.053	0.033	9.185	-0.057	-0.057	0.000	0.000	0.000	0.000
23	B	49	LYS	1	0.757	0.892	5.073	0.107	0.107	0.000	0.000	0.000	0.000
24	B	50	LEU	0	0.081	0.069	10.064	-0.069	-0.069	0.000	0.000	0.000	0.000
25	B	51	ALA	0	-0.030	-0.026	8.826	0.090	0.090	0.000	0.000	0.000	0.000
26	B	52	THR	0	0.038	0.030	10.668	-0.021	-0.021	0.000	0.000	0.000	0.000
27	B	53	HIS	0	0.049	0.034	12.356	0.037	0.037	0.000	0.000	0.000	0.000
28	B	54	TYR	0	-0.019	-0.021	12.871	0.000	0.000	0.000	0.000	0.000	0.000
29	B	55	LYS	1	0.911	0.964	14.492	-0.087	-0.087	0.000	0.000	0.000	0.000
30	B	56	THR	0	0.004	-0.019	18.153	-0.006	-0.006	0.000	0.000	0.000	0.000
31	B	57	GLN	0	-0.008	0.011	16.492	0.001	0.001	0.000	0.000	0.000	0.000
32	B	58	GLN	0	0.023	0.007	17.298	0.003	0.003	0.000	0.000	0.000	0.000
33	B	59	LYN	0	0.061	0.041	15.540	0.008	0.008	0.000	0.000	0.000	0.000
34	B	60	VAL	0	-0.039	-0.017	12.341	-0.012	-0.012	0.000	0.000	0.000	0.000
35	B	61	ALA	0	0.066	0.039	13.204	0.019	0.019	0.000	0.000	0.000	0.000
36	B	62	LEU	0	-0.027	-0.016	7.757	-0.049	-0.049	0.000	0.000	0.000	0.000
37	B	63	LYS	1	0.891	0.942	10.496	0.127	0.127	0.000	0.000	0.000	0.000
38	B	64	PHE	0	-0.039	-0.028	3.902	-0.153	0.005	0.000	-0.023	-0.135	0.000
39	B	65	ILE	0	0.020	0.013	9.460	0.082	0.082	0.000	0.000	0.000	0.000
40	B	66	SER	0	0.048	0.019	9.989	0.012	0.012	0.000	0.000	0.000	0.000
41	B	67	ARG	1	0.915	0.928	10.547	0.085	0.085	0.000	0.000	0.000	0.000
42	B	68	GLN	0	-0.043	-0.010	9.254	0.004	0.004	0.000	0.000	0.000	0.000
43	B	69	LEU	0	0.012	0.001	13.268	0.021	0.021	0.000	0.000	0.000	0.000
44	B	70	LEU	0	0.019	0.027	14.302	0.018	0.018	0.000	0.000	0.000	0.000
45	B	71	LYS	1	0.929	0.963	16.890	0.041	0.041	0.000	0.000	0.000	0.000
46	B	72	LYS	1	0.918	0.954	16.826	0.136	0.136	0.000	0.000	0.000	0.000
47	B	73	SER	0	0.001	0.002	19.234	0.003	0.003	0.000	0.000	0.000	0.000
48	B	74	ASP	-1	-0.917	-0.941	21.731	-0.044	-0.044	0.000	0.000	0.000	0.000
49	B	75	MET	0	-0.049	-0.041	22.313	0.006	0.006	0.000	0.000	0.000	0.000
50	B	76	HIS	0	-0.049	-0.038	16.358	-0.017	-0.017	0.000	0.000	0.000	0.000
51	B	77	MET	0	0.028	0.016	20.300	-0.004	-0.004	0.000	0.000	0.000	0.000
52	B	78	ARG	1	0.949	0.972	22.900	0.041	0.041	0.000	0.000	0.000	0.000
53	B	79	VAL	0	0.064	0.036	17.342	0.001	0.001	0.000	0.000	0.000	0.000
54	B	80	GLU	-1	-0.877	-0.925	18.684	-0.038	-0.038	0.000	0.000	0.000	0.000
55	B	81	ARG	1	1.002	0.999	19.699	0.031	0.031	0.000	0.000	0.000	0.000
56	B	82	GLU	-1	-0.960	-0.957	21.878	-0.053	-0.053	0.000	0.000	0.000	0.000
57	B	83	ILE	0	-0.020	-0.030	15.999	0.000	0.000	0.000	0.000	0.000	0.000
58	B	84	SER	0	-0.024	-0.037	19.589	0.003	0.003	0.000	0.000	0.000	0.000
59	B	85	TYR	0	0.006	0.016	20.981	0.006	0.006	0.000	0.000	0.000	0.000
60	B	86	LEU	0	0.002	-0.018	20.116	0.002	0.002	0.000	0.000	0.000	0.000
61	B	87	LYS	1	0.843	0.943	17.307	0.025	0.025	0.000	0.000	0.000	0.000
62	B	88	LEU	0	0.004	0.021	21.121	0.007	0.007	0.000	0.000	0.000	0.000
63	B	89	LEU	0	-0.003	0.006	24.112	0.004	0.004	0.000	0.000	0.000	0.000
64	B	90	ARG	1	0.777	0.865	20.122	0.014	0.014	0.000	0.000	0.000	0.000
65	B	91	HIS	0	0.076	0.063	26.273	0.003	0.003	0.000	0.000	0.000	0.000
66	B	92	PRO	0	0.052	0.011	27.619	-0.002	-0.002	0.000	0.000	0.000	0.000
67	B	93	HIS	0	-0.022	0.008	28.438	0.001	0.001	0.000	0.000	0.000	0.000
68	B	94	ILE	0	-0.018	0.016	25.162	-0.001	-0.001	0.000	0.000	0.000	0.000
69	B	95	ILE	0	-0.039	-0.007	20.632	0.002	0.002	0.000	0.000	0.000	0.000
70	B	96	LYS	1	0.811	0.890	21.765	0.003	0.003	0.000	0.000	0.000	0.000
71	B	97	LEU	0	-0.027	-0.011	15.839	-0.009	-0.009	0.000	0.000	0.000	0.000
72	B	98	TYR	0	-0.017	-0.014	16.723	0.009	0.009	0.000	0.000	0.000	0.000
73	B	99	ASP	-1	-0.815	-0.911	14.394	-0.022	-0.022	0.000	0.000	0.000	0.000
74	B	100	VAL	0	-0.026	-0.013	12.911	-0.030	-0.030	0.000	0.000	0.000	0.000
75	B	101	ILE	0	0.014	0.015	7.818	0.031	0.031	0.000	0.000	0.000	0.000
76	B	102	THR	0	0.005	-0.006	9.043	-0.141	-0.141	0.000	0.000	0.000	0.000
77	B	103	THR	0	-0.019	-0.012	4.064	0.086	0.160	-0.001	-0.007	-0.066	0.000
78	B	104	PRO	0	0.006	-0.017	6.094	-0.009	-0.009	0.000	0.000	0.000	0.000
79	B	105	THR	0	-0.050	-0.024	5.056	0.031	0.031	0.000	0.000	0.000	0.000
80	B	106	ASP	-1	-0.844	-0.911	6.611	-0.661	-0.661	0.000	0.000	0.000	0.000
81	B	107	ILE	0	0.013	0.021	8.029	-0.054	-0.054	0.000	0.000	0.000	0.000
82	B	108	VAL	0	-0.021	-0.020	6.229	-0.045	-0.045	0.000	0.000	0.000	0.000
83	B	109	MET	0	0.026	0.029	9.653	0.057	0.057	0.000	0.000	0.000	0.000
84	B	110	VAL	0	-0.042	-0.020	11.152	-0.017	-0.017	0.000	0.000	0.000	0.000
85	B	111	ILE	0	0.024	0.000	13.451	0.023	0.023	0.000	0.000	0.000	0.000
86	B	112	GLU	-1	-0.780	-0.870	16.429	0.001	0.001	0.000	0.000	0.000	0.000
87	B	113	TYR	0	-0.001	-0.009	16.965	-0.002	-0.002	0.000	0.000	0.000	0.000
88	B	114	ALA	0	0.007	-0.008	18.741	0.003	0.003	0.000	0.000	0.000	0.000
89	B	115	GLY	0	0.011	0.009	21.819	-0.002	-0.002	0.000	0.000	0.000	0.000
90	B	116	GLY	0	0.048	0.035	22.684	0.002	0.002	0.000	0.000	0.000	0.000
91	B	117	GLU	-1	-0.819	-0.920	25.936	-0.017	-0.017	0.000	0.000	0.000	0.000
92	B	118	LEU	0	0.008	0.002	28.158	0.002	0.002	0.000	0.000	0.000	0.000
93	B	119	PHE	0	-0.030	-0.030	31.540	0.001	0.001	0.000	0.000	0.000	0.000
94	B	120	ASP	-1	-0.847	-0.918	28.471	-0.007	-0.007	0.000	0.000	0.000	0.000
95	B	121	TYR	0	0.017	0.004	32.030	0.001	0.001	0.000	0.000	0.000	0.000
96	B	122	ILE	0	-0.018	-0.014	33.983	0.000	0.000	0.000	0.000	0.000	0.000
97	B	123	VAL	0	-0.027	-0.019	34.856	0.000	0.000	0.000	0.000	0.000	0.000
98	B	124	GLU	-1	-0.989	-0.978	34.569	0.001	0.001	0.000	0.000	0.000	0.000
99	B	125	LYS	1	0.813	0.898	37.299	0.001	0.001	0.000	0.000	0.000	0.000
100	B	126	LYS	1	0.900	0.969	39.665	0.004	0.004	0.000	0.000	0.000	0.000
101	B	127	ARG	1	0.864	0.918	41.570	0.004	0.004	0.000	0.000	0.000	0.000
102	B	128	MET	0	-0.042	0.004	37.891	0.001	0.001	0.000	0.000	0.000	0.000
103	B	129	THR	0	-0.019	-0.033	42.714	0.000	0.000	0.000	0.000	0.000	0.000
104	B	130	GLU	-1	-0.726	-0.846	44.022	-0.003	-0.003	0.000	0.000	0.000	0.000
105	B	131	ASP	-1	-0.822	-0.904	44.545	0.000	0.000	0.000	0.000	0.000	0.000
106	B	132	GLU	-1	-0.788	-0.865	40.213	0.000	0.000	0.000	0.000	0.000	0.000
107	B	133	GLY	0	0.037	0.012	39.900	0.000	0.000	0.000	0.000	0.000	0.000
108	B	134	ARG	1	0.801	0.886	40.496	0.001	0.001	0.000	0.000	0.000	0.000
109	B	135	ARG	1	0.881	0.945	33.861	-0.002	-0.002	0.000	0.000	0.000	0.000
110	B	136	PHE	0	0.011	-0.015	33.755	0.000	0.000	0.000	0.000	0.000	0.000
111	B	137	PHE	0	0.024	-0.007	36.312	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	138	GLN	0	-0.033	-0.031	38.574	0.000	0.000	0.000	0.000	0.000	0.000
113	B	139	GLN	0	0.020	0.022	33.610	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	140	ILE	0	0.006	0.009	33.608	-0.001	-0.001	0.000	0.000	0.000	0.000
115	B	141	ILE	0	-0.018	-0.010	35.012	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	142	CYS	0	-0.028	-0.025	36.399	0.000	0.000	0.000	0.000	0.000	0.000
117	B	143	ALA	0	0.018	0.023	31.301	0.000	0.000	0.000	0.000	0.000	0.000
118	B	144	ILE	0	0.033	0.005	32.821	-0.001	-0.001	0.000	0.000	0.000	0.000
119	B	145	GLU	-1	-0.837	-0.896	34.549	-0.005	-0.005	0.000	0.000	0.000	0.000
120	B	146	TYR	0	0.006	-0.011	28.991	-0.001	-0.001	0.000	0.000	0.000	0.000
121	B	147	CYS	0	-0.045	-0.025	30.742	-0.001	-0.001	0.000	0.000	0.000	0.000
122	B	148	HIS	0	-0.093	-0.069	32.715	0.001	0.001	0.000	0.000	0.000	0.000
123	B	149	ARG	1	0.737	0.867	36.045	0.004	0.004	0.000	0.000	0.000	0.000
124	B	150	HIS	0	0.014	0.008	31.960	0.001	0.001	0.000	0.000	0.000	0.000
125	B	151	LYS	1	0.794	0.878	32.059	0.007	0.007	0.000	0.000	0.000	0.000
126	B	152	ILE	0	-0.016	0.010	27.367	-0.003	-0.003	0.000	0.000	0.000	0.000
127	B	153	VAL	0	-0.021	-0.029	27.617	0.001	0.001	0.000	0.000	0.000	0.000
128	B	154	HIS	0	-0.056	-0.014	23.369	0.000	0.000	0.000	0.000	0.000	0.000
129	B	155	ARG	1	0.897	0.928	28.281	0.025	0.025	0.000	0.000	0.000	0.000
130	B	156	ASP	-1	-0.868	-0.904	28.302	-0.029	-0.029	0.000	0.000	0.000	0.000
131	B	157	LEU	0	-0.017	-0.023	29.931	0.001	0.001	0.000	0.000	0.000	0.000
132	B	158	LYS	1	0.814	0.909	29.846	0.027	0.027	0.000	0.000	0.000	0.000
133	B	159	PRO	0	-0.013	-0.014	30.367	0.000	0.000	0.000	0.000	0.000	0.000
134	B	160	GLU	-1	-0.743	-0.839	25.475	-0.029	-0.029	0.000	0.000	0.000	0.000
135	B	161	ASN	0	-0.078	-0.038	25.332	0.000	0.000	0.000	0.000	0.000	0.000
136	B	162	LEU	0	-0.028	-0.019	27.067	0.001	0.001	0.000	0.000	0.000	0.000
137	B	163	LEU	0	0.042	0.018	22.416	0.002	0.002	0.000	0.000	0.000	0.000
138	B	164	LEU	0	-0.029	-0.012	26.436	0.000	0.000	0.000	0.000	0.000	0.000
139	B	165	ASP	-1	-0.781	-0.888	25.758	0.005	0.005	0.000	0.000	0.000	0.000
140	B	166	ASP	-1	-0.874	-0.935	26.255	0.014	0.014	0.000	0.000	0.000	0.000
141	B	167	ASN	0	-0.061	-0.031	28.364	-0.001	-0.001	0.000	0.000	0.000	0.000
142	B	168	LEU	0	0.007	0.009	30.431	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	169	ASN	0	-0.049	-0.031	29.667	-0.002	-0.002	0.000	0.000	0.000	0.000
144	B	170	VAL	0	0.007	-0.005	29.453	0.000	0.000	0.000	0.000	0.000	0.000
145	B	171	LYS	1	0.802	0.901	25.268	0.002	0.002	0.000	0.000	0.000	0.000
146	B	172	ILE	0	0.023	0.010	26.811	-0.001	-0.001	0.000	0.000	0.000	0.000
147	B	173	ALA	0	0.034	0.017	22.934	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	174	ASP	-1	-0.750	-0.860	23.297	-0.036	-0.036	0.000	0.000	0.000	0.000
149	B	175	PHE	0	-0.031	-0.027	18.238	-0.009	-0.009	0.000	0.000	0.000	0.000
150	B	176	GLY	0	-0.013	-0.007	18.811	-0.014	-0.014	0.000	0.000	0.000	0.000
151	B	177	LEU	0	-0.005	-0.016	16.536	-0.014	-0.014	0.000	0.000	0.000	0.000
152	B	178	SER	0	-0.002	-0.013	19.505	0.007	0.007	0.000	0.000	0.000	0.000
153	B	179	ASN	0	0.080	0.018	22.281	-0.001	-0.001	0.000	0.000	0.000	0.000
154	B	180	ILE	0	-0.036	-0.005	15.946	0.005	0.005	0.000	0.000	0.000	0.000
155	B	181	MET	0	-0.085	-0.044	17.647	0.008	0.008	0.000	0.000	0.000	0.000
156	B	182	THR	0	-0.017	0.008	19.791	0.006	0.006	0.000	0.000	0.000	0.000
157	B	183	ASP	-1	-0.838	-0.915	22.398	-0.012	-0.012	0.000	0.000	0.000	0.000
158	B	184	GLY	0	-0.017	0.013	18.699	0.001	0.001	0.000	0.000	0.000	0.000
159	B	185	ASN	0	-0.071	-0.067	18.915	-0.010	-0.010	0.000	0.000	0.000	0.000
160	B	186	PHE	0	0.025	-0.007	17.348	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	187	LEU	0	-0.055	-0.022	19.896	-0.009	-0.009	0.000	0.000	0.000	0.000
162	B	188	LYS	1	0.815	0.933	22.793	0.027	0.027	0.000	0.000	0.000	0.000
163	B	189	THR	0	0.049	0.033	24.666	-0.003	-0.003	0.000	0.000	0.000	0.000
164	B	190	SER	0	-0.035	-0.042	27.177	0.003	0.003	0.000	0.000	0.000	0.000
165	B	191	CYS	0	0.020	0.000	30.673	-0.002	-0.002	0.000	0.000	0.000	0.000
166	B	192	GLY	0	0.052	0.030	32.190	0.001	0.001	0.000	0.000	0.000	0.000
167	B	193	SER	0	0.006	0.019	26.516	-0.002	-0.002	0.000	0.000	0.000	0.000
168	B	194	PRO	0	0.041	0.001	27.283	0.001	0.001	0.000	0.000	0.000	0.000
169	B	195	ASN	0	-0.080	-0.034	23.416	0.000	0.000	0.000	0.000	0.000	0.000
170	B	196	TYR	0	-0.017	0.008	27.466	0.001	0.001	0.000	0.000	0.000	0.000
171	B	197	ALA	0	-0.011	-0.013	30.765	0.002	0.002	0.000	0.000	0.000	0.000
172	B	198	ALA	0	0.025	0.026	32.609	-0.002	-0.002	0.000	0.000	0.000	0.000
173	B	199	PRO	0	0.024	-0.003	32.600	0.002	0.002	0.000	0.000	0.000	0.000
174	B	200	GLU	-1	-0.891	-0.952	35.057	-0.028	-0.028	0.000	0.000	0.000	0.000
175	B	201	VAL	0	-0.043	-0.013	37.026	0.002	0.002	0.000	0.000	0.000	0.000
176	B	202	ILE	0	-0.017	0.002	33.400	0.001	0.001	0.000	0.000	0.000	0.000
177	B	203	ASN	0	-0.019	0.000	37.870	0.000	0.000	0.000	0.000	0.000	0.000
178	B	204	GLY	0	0.014	-0.017	38.964	0.002	0.002	0.000	0.000	0.000	0.000
179	B	205	LYS	1	0.964	0.983	36.366	0.021	0.021	0.000	0.000	0.000	0.000
180	B	206	LEU	0	-0.007	-0.002	37.466	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	207	TYR	0	-0.010	-0.030	31.885	0.002	0.002	0.000	0.000	0.000	0.000
182	B	208	ALA	0	-0.047	-0.025	34.478	0.000	0.000	0.000	0.000	0.000	0.000
183	B	209	GLY	0	0.027	0.033	35.785	0.001	0.001	0.000	0.000	0.000	0.000
184	B	210	PRO	0	0.033	0.018	38.371	0.000	0.000	0.000	0.000	0.000	0.000
185	B	211	GLU	-1	-0.827	-0.938	39.412	-0.013	-0.013	0.000	0.000	0.000	0.000
186	B	212	VAL	0	-0.011	0.008	37.510	0.000	0.000	0.000	0.000	0.000	0.000
187	B	213	ASP	-1	-0.739	-0.825	35.832	-0.018	-0.018	0.000	0.000	0.000	0.000
188	B	214	VAL	0	0.008	0.012	37.875	0.001	0.001	0.000	0.000	0.000	0.000
189	B	215	TRP	0	0.013	0.009	40.290	0.001	0.001	0.000	0.000	0.000	0.000
190	B	216	SER	0	-0.041	-0.033	36.522	0.000	0.000	0.000	0.000	0.000	0.000
191	B	217	CYS	0	-0.032	-0.020	37.576	0.000	0.000	0.000	0.000	0.000	0.000
192	B	218	GLY	0	0.040	0.014	39.035	0.001	0.001	0.000	0.000	0.000	0.000
193	B	219	ILE	0	-0.038	-0.022	39.605	0.001	0.001	0.000	0.000	0.000	0.000
194	B	220	VAL	0	0.018	0.009	35.760	0.001	0.001	0.000	0.000	0.000	0.000
195	B	221	LEU	0	-0.003	0.002	38.766	0.001	0.001	0.000	0.000	0.000	0.000
196	B	222	TYR	0	0.002	-0.004	41.559	0.001	0.001	0.000	0.000	0.000	0.000
197	B	223	VAL	0	-0.015	-0.009	38.671	0.001	0.001	0.000	0.000	0.000	0.000
198	B	224	MET	0	-0.036	-0.004	38.079	0.001	0.001	0.000	0.000	0.000	0.000
199	B	225	LEU	0	0.016	0.011	40.815	0.001	0.001	0.000	0.000	0.000	0.000
200	B	226	VAL	0	-0.045	-0.024	44.422	0.001	0.001	0.000	0.000	0.000	0.000
201	B	227	GLY	0	0.024	0.022	42.232	0.000	0.000	0.000	0.000	0.000	0.000
202	B	228	ARG	1	0.897	0.959	42.553	0.007	0.007	0.000	0.000	0.000	0.000
203	B	229	LEU	0	0.055	0.023	39.581	0.000	0.000	0.000	0.000	0.000	0.000
204	B	230	PRO	0	0.013	0.011	43.109	0.001	0.001	0.000	0.000	0.000	0.000
205	B	231	PHE	0	-0.026	-0.038	44.192	-0.001	-0.001	0.000	0.000	0.000	0.000
206	B	232	ASP	-1	-0.819	-0.909	47.314	-0.010	-0.010	0.000	0.000	0.000	0.000
207	B	233	ASP	-1	-0.797	-0.886	48.793	-0.008	-0.008	0.000	0.000	0.000	0.000
208	B	234	GLU	-1	-0.870	-0.914	52.228	-0.008	-0.008	0.000	0.000	0.000	0.000
209	B	235	PHE	0	-0.082	-0.041	54.573	0.001	0.001	0.000	0.000	0.000	0.000
210	B	236	ILE	0	-0.051	-0.020	50.957	0.000	0.000	0.000	0.000	0.000	0.000
211	B	237	PRO	0	-0.004	-0.013	48.679	0.000	0.000	0.000	0.000	0.000	0.000
212	B	238	ASN	0	-0.062	-0.027	44.264	0.000	0.000	0.000	0.000	0.000	0.000
213	B	239	LEU	0	-0.008	0.012	45.997	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	240	PHE	0	-0.006	-0.011	45.334	0.000	0.000	0.000	0.000	0.000	0.000
215	B	241	LYS	1	0.793	0.881	47.459	0.008	0.008	0.000	0.000	0.000	0.000
216	B	242	LYS	1	0.908	0.926	49.494	0.009	0.009	0.000	0.000	0.000	0.000
217	B	243	VAL	0	-0.008	0.013	46.066	0.000	0.000	0.000	0.000	0.000	0.000
218	B	244	ASN	0	-0.015	0.005	49.291	0.000	0.000	0.000	0.000	0.000	0.000
219	B	245	SER	0	0.039	0.007	51.126	0.000	0.000	0.000	0.000	0.000	0.000
220	B	246	CYS	0	0.025	0.023	51.355	0.000	0.000	0.000	0.000	0.000	0.000
221	B	247	VAL	0	0.027	0.013	48.719	0.000	0.000	0.000	0.000	0.000	0.000
222	B	248	TYR	0	0.027	0.018	52.139	0.000	0.000	0.000	0.000	0.000	0.000
223	B	249	VAL	0	0.019	0.014	54.720	0.000	0.000	0.000	0.000	0.000	0.000
224	B	250	MET	0	-0.033	-0.015	49.135	0.000	0.000	0.000	0.000	0.000	0.000
225	B	251	PRO	0	0.012	0.006	49.948	0.000	0.000	0.000	0.000	0.000	0.000
226	B	252	ASP	-1	-0.872	-0.936	52.976	-0.004	-0.004	0.000	0.000	0.000	0.000
227	B	253	PHE	0	-0.084	-0.038	48.648	0.000	0.000	0.000	0.000	0.000	0.000
228	B	254	LEU	0	-0.027	0.006	47.728	0.000	0.000	0.000	0.000	0.000	0.000
229	B	255	SER	0	0.003	-0.024	51.025	0.000	0.000	0.000	0.000	0.000	0.000
230	B	256	PRO	0	0.028	-0.011	52.787	0.000	0.000	0.000	0.000	0.000	0.000
231	B	257	GLY	0	-0.004	0.008	52.291	0.000	0.000	0.000	0.000	0.000	0.000
232	B	258	ALA	0	0.051	0.034	48.240	0.000	0.000	0.000	0.000	0.000	0.000
233	B	259	GLN	0	0.028	-0.004	49.068	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	260	SER	0	-0.018	-0.003	51.299	-0.001	-0.001	0.000	0.000	0.000	0.000
235	B	261	LEU	0	-0.003	0.006	45.792	0.000	0.000	0.000	0.000	0.000	0.000
236	B	262	ILE	0	0.043	0.008	45.503	-0.001	-0.001	0.000	0.000	0.000	0.000
237	B	263	ARG	1	0.804	0.883	47.575	0.005	0.005	0.000	0.000	0.000	0.000
238	B	264	ARG	1	0.795	0.881	49.821	0.004	0.004	0.000	0.000	0.000	0.000
239	B	265	MET	0	-0.014	0.022	43.588	0.000	0.000	0.000	0.000	0.000	0.000
240	B	266	ILE	0	-0.059	-0.021	44.813	-0.001	-0.001	0.000	0.000	0.000	0.000
241	B	267	VAL	0	0.003	0.005	46.954	0.000	0.000	0.000	0.000	0.000	0.000
242	B	268	ALA	0	0.007	-0.002	47.635	-0.001	-0.001	0.000	0.000	0.000	0.000
243	B	269	ASP	-1	-0.832	-0.905	47.573	-0.010	-0.010	0.000	0.000	0.000	0.000
244	B	270	PRO	0	-0.005	-0.019	45.102	0.000	0.000	0.000	0.000	0.000	0.000
245	B	271	MET	0	-0.027	-0.020	46.962	0.000	0.000	0.000	0.000	0.000	0.000
246	B	272	GLN	0	-0.096	-0.053	49.958	0.001	0.001	0.000	0.000	0.000	0.000
247	B	273	ARG	1	0.759	0.887	43.321	0.012	0.012	0.000	0.000	0.000	0.000
248	B	274	ILE	0	-0.026	0.000	46.054	0.000	0.000	0.000	0.000	0.000	0.000
249	B	275	THR	0	0.017	-0.032	44.753	-0.001	-0.001	0.000	0.000	0.000	0.000
250	B	276	ILE	0	0.062	0.008	39.464	0.001	0.001	0.000	0.000	0.000	0.000
251	B	277	GLN	0	0.058	0.041	42.825	0.001	0.001	0.000	0.000	0.000	0.000
252	B	278	GLU	-1	-0.850	-0.898	45.170	-0.005	-0.005	0.000	0.000	0.000	0.000
253	B	279	ILE	0	0.003	0.002	42.909	0.001	0.001	0.000	0.000	0.000	0.000
254	B	280	ARG	1	0.830	0.892	39.681	0.004	0.004	0.000	0.000	0.000	0.000
255	B	281	ARG	1	0.904	0.953	44.827	0.004	0.004	0.000	0.000	0.000	0.000
256	B	282	ASP	-1	-0.778	-0.866	47.937	-0.003	-0.003	0.000	0.000	0.000	0.000
257	B	283	PRO	0	0.023	0.001	48.892	0.000	0.000	0.000	0.000	0.000	0.000
258	B	284	TRP	0	-0.034	-0.021	44.724	0.000	0.000	0.000	0.000	0.000	0.000
259	B	285	PHE	0	-0.009	-0.001	40.717	0.000	0.000	0.000	0.000	0.000	0.000
260	B	286	ASN	0	-0.036	-0.033	44.954	0.000	0.000	0.000	0.000	0.000	0.000
261	B	287	VAL	0	-0.016	0.009	46.973	0.001	0.001	0.000	0.000	0.000	0.000
262	B	288	ASN	0	-0.021	-0.028	45.122	0.000	0.000	0.000	0.000	0.000	0.000
263	B	289	LEU	0	0.016	0.039	41.104	0.000	0.000	0.000	0.000	0.000	0.000
264	B	290	PRO	0	0.036	0.010	39.078	0.001	0.001	0.000	0.000	0.000	0.000
265	B	291	ASP	-1	-0.838	-0.947	41.006	0.005	0.005	0.000	0.000	0.000	0.000
266	B	292	TYR	0	-0.025	-0.031	34.291	0.000	0.000	0.000	0.000	0.000	0.000
267	B	293	LEU	0	-0.016	-0.001	35.875	-0.001	-0.001	0.000	0.000	0.000	0.000
268	B	294	ARG	1	0.873	0.959	38.720	-0.004	-0.004	0.000	0.000	0.000	0.000
269	B	295	PRO	0	-0.003	-0.008	41.204	0.000	0.000	0.000	0.000	0.000	0.000
270	B	296	MET	0	-0.020	0.001	37.525	0.001	0.001	0.000	0.000	0.000	0.000
271	B	297	GLU	-1	-0.948	-0.970	42.212	-0.002	-0.002	0.000	0.000	0.000	0.000
272	B	298	GLU	-1	-0.903	-0.945	39.092	0.002	0.002	0.000	0.000	0.000	0.000
273	B	299	VAL	0	0.011	0.005	43.456	0.000	0.000	0.000	0.000	0.000	0.000
274	B	300	GLN	0	0.072	0.028	41.467	0.000	0.000	0.000	0.000	0.000	0.000
275	B	301	GLY	0	-0.006	0.011	43.341	0.001	0.001	0.000	0.000	0.000	0.000
276	B	302	SER	0	-0.001	0.002	42.581	0.000	0.000	0.000	0.000	0.000	0.000
277	B	303	TYR	0	0.014	-0.004	37.957	0.000	0.000	0.000	0.000	0.000	0.000
278	B	304	ALA	0	-0.002	-0.011	38.916	0.001	0.001	0.000	0.000	0.000	0.000
279	B	305	ASP	-1	-0.812	-0.913	35.912	0.015	0.015	0.000	0.000	0.000	0.000
280	B	306	SER	0	0.026	0.003	35.135	0.000	0.000	0.000	0.000	0.000	0.000
281	B	307	ARG	1	0.931	0.972	32.473	-0.015	-0.015	0.000	0.000	0.000	0.000
282	B	308	ILE	0	-0.042	-0.032	30.791	0.001	0.001	0.000	0.000	0.000	0.000
283	B	309	VAL	0	0.013	0.011	30.759	-0.001	-0.001	0.000	0.000	0.000	0.000
284	B	310	SER	0	0.003	-0.004	28.836	0.000	0.000	0.000	0.000	0.000	0.000
285	B	311	LYS	1	0.906	0.963	26.339	-0.013	-0.013	0.000	0.000	0.000	0.000
286	B	312	LEU	0	-0.015	-0.012	25.847	-0.003	-0.003	0.000	0.000	0.000	0.000
287	B	313	GLY	0	0.020	0.022	26.135	-0.003	-0.003	0.000	0.000	0.000	0.000
288	B	314	GLU	-1	-0.959	-0.984	22.262	0.025	0.025	0.000	0.000	0.000	0.000
289	B	315	ALA	0	-0.099	-0.051	20.972	-0.005	-0.005	0.000	0.000	0.000	0.000
290	B	316	MET	0	0.002	-0.003	21.803	-0.007	-0.007	0.000	0.000	0.000	0.000
291	B	317	GLY	0	-0.021	0.006	23.102	-0.002	-0.002	0.000	0.000	0.000	0.000
292	B	318	PHE	0	-0.039	-0.037	23.722	0.003	0.003	0.000	0.000	0.000	0.000
293	B	319	SER	0	0.021	-0.014	26.762	0.003	0.003	0.000	0.000	0.000	0.000
294	B	320	GLU	-1	-0.911	-0.958	29.319	0.026	0.026	0.000	0.000	0.000	0.000
295	B	321	ASP	-1	-0.837	-0.888	31.703	0.018	0.018	0.000	0.000	0.000	0.000
296	B	322	TYR	0	-0.014	-0.013	30.415	-0.002	-0.002	0.000	0.000	0.000	0.000
297	B	323	ILE	0	-0.005	-0.001	28.904	-0.002	-0.002	0.000	0.000	0.000	0.000
298	B	324	VAL	0	0.005	-0.010	33.517	-0.001	-0.001	0.000	0.000	0.000	0.000
299	B	325	GLU	-1	-0.877	-0.918	36.809	0.010	0.010	0.000	0.000	0.000	0.000
300	B	326	ALA	0	-0.003	-0.005	35.428	-0.001	-0.001	0.000	0.000	0.000	0.000
301	B	327	LEU	0	-0.074	-0.041	34.819	-0.001	-0.001	0.000	0.000	0.000	0.000
302	B	328	ARG	1	0.764	0.861	38.568	-0.011	-0.011	0.000	0.000	0.000	0.000
303	B	329	SER	0	-0.014	0.004	39.846	0.000	0.000	0.000	0.000	0.000	0.000
304	B	330	ASP	-1	-0.897	-0.939	42.527	0.003	0.003	0.000	0.000	0.000	0.000
305	B	331	GLU	-1	-0.976	-0.999	42.738	-0.001	-0.001	0.000	0.000	0.000	0.000
306	B	332	ASN	0	-0.056	-0.036	38.555	0.001	0.001	0.000	0.000	0.000	0.000
307	B	333	ASN	0	0.039	0.038	36.155	0.000	0.000	0.000	0.000	0.000	0.000
308	B	334	GLU	-1	-0.909	-0.966	31.037	-0.011	-0.011	0.000	0.000	0.000	0.000
309	B	335	VAL	0	0.029	0.012	31.639	0.000	0.000	0.000	0.000	0.000	0.000
310	B	336	LYS	1	0.816	0.915	33.370	-0.002	-0.002	0.000	0.000	0.000	0.000
311	B	337	GLU	-1	-0.815	-0.874	34.139	-0.007	-0.007	0.000	0.000	0.000	0.000
312	B	338	ALA	0	0.021	0.011	29.716	0.000	0.000	0.000	0.000	0.000	0.000
313	B	339	TYR	0	0.006	-0.002	31.340	0.001	0.001	0.000	0.000	0.000	0.000
314	B	340	ASN	0	0.036	0.003	33.550	0.002	0.002	0.000	0.000	0.000	0.000
315	B	341	LEU	0	0.006	0.025	29.107	0.000	0.000	0.000	0.000	0.000	0.000
316	B	342	LEU	0	-0.041	-0.031	27.104	0.000	0.000	0.000	0.000	0.000	0.000
317	B	343	HIS	0	-0.065	-0.025	31.052	0.003	0.003	0.000	0.000	0.000	0.000
318	B	344	GLU	-1	-0.798	-0.910	34.005	-0.003	-0.003	0.000	0.000	0.000	0.000
319	B	345	ASN	0	0.004	-0.002	28.291	-0.001	-0.001	0.000	0.000	0.000	0.000
320	B	346	GLN	0	-0.020	0.001	31.445	0.002	0.002	0.000	0.000	0.000	0.000
321	B	347	VAL	0	0.022	0.009	32.786	0.001	0.001	0.000	0.000	0.000	0.000
322	B	348	ILE	0	-0.034	-0.024	31.665	0.000	0.000	0.000	0.000	0.000	0.000
323	B	349	GLN	0	-0.053	-0.032	29.551	-0.002	-0.002	0.000	0.000	0.000	0.000
324	B	350	GLU	-1	-0.922	-0.965	32.541	0.011	0.011	0.000	0.000	0.000	0.000
325	B	351	LYS	1	0.915	0.949	35.361	-0.003	-0.003	0.000	0.000	0.000	0.000
326	B	352	LEU	0	-0.058	-0.027	31.336	-0.001	-0.001	0.000	0.000	0.000	0.000
327	B	353	GLU	-1	-0.954	-0.954	31.327	0.016	0.016	0.000	0.000	0.000	0.000
328	B	354	HIS	0	-0.062	-0.016	34.966	0.002	0.002	0.000	0.000	0.000	0.000
329	B	355	HIS	0	-0.037	-0.017	38.104	-0.001	-0.001	0.000	0.000	0.000	0.000
330	B	356	HIS	0	-0.032	-0.008	38.477	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:27:SER)