FMO DATABASE

FMODB ID: YV952

Calculation Name: 1R52-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1R52

Chain ID: B

ChEMBL ID:

UniProt ID: P28777

Base Structure: X-ray

Registration Date: 2023-09-22

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	282
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3720382.217142
FMO2-HF: Nuclear repulsion	3611593.937183
FMO2-HF: Total energy	-108788.279959
FMO2-MP2: Total energy	-109099.117886

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:1:MET)

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

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.
-1.099	3.829	4.828	-4.199	-5.558	-0.004

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : 0.012

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	3	THR	0	-0.011	-0.021	1.754	-2.816	0.577	4.442	-3.541	-4.294	0.005
4	B	4	PHE	0	-0.061	-0.024	3.493	-0.401	1.134	0.386	-0.658	-1.264	-0.009
5	B	5	GLY	0	0.080	0.046	6.115	-0.203	-0.203	0.000	0.000	0.000	0.000
6	B	6	LYS	1	0.864	0.919	6.743	0.280	0.280	0.000	0.000	0.000	0.000
7	B	7	LEU	0	-0.052	-0.027	9.098	0.049	0.049	0.000	0.000	0.000	0.000
8	B	8	PHE	0	0.004	-0.005	12.198	-0.021	-0.021	0.000	0.000	0.000	0.000
9	B	9	ARG	1	0.783	0.884	7.883	-0.742	-0.742	0.000	0.000	0.000	0.000
10	B	10	VAL	0	0.014	-0.004	8.085	-0.170	-0.170	0.000	0.000	0.000	0.000
11	B	11	THR	0	0.010	0.022	5.345	0.165	0.165	0.000	0.000	0.000	0.000
12	B	12	THR	0	-0.049	-0.022	6.712	0.014	0.014	0.000	0.000	0.000	0.000
13	B	13	TYR	0	0.023	0.009	8.083	-0.201	-0.201	0.000	0.000	0.000	0.000
14	B	14	GLY	0	0.055	-0.003	10.594	0.101	0.101	0.000	0.000	0.000	0.000
15	B	15	GLU	-1	-0.855	-0.897	11.456	-0.753	-0.753	0.000	0.000	0.000	0.000
16	B	16	SER	0	0.011	-0.011	14.223	-0.004	-0.004	0.000	0.000	0.000	0.000
17	B	17	HIS	0	0.015	0.009	15.970	0.019	0.019	0.000	0.000	0.000	0.000
18	B	18	CYS	0	-0.056	-0.020	16.663	0.037	0.037	0.000	0.000	0.000	0.000
19	B	19	LYS	1	0.985	0.998	19.400	0.102	0.102	0.000	0.000	0.000	0.000
20	B	20	SER	0	-0.017	-0.006	19.100	0.006	0.006	0.000	0.000	0.000	0.000
21	B	21	VAL	0	-0.023	-0.006	14.659	-0.033	-0.033	0.000	0.000	0.000	0.000
22	B	22	GLY	0	0.012	0.008	14.013	0.058	0.058	0.000	0.000	0.000	0.000
23	B	23	CYS	0	-0.049	-0.032	11.011	-0.145	-0.145	0.000	0.000	0.000	0.000
24	B	24	ILE	0	-0.008	0.006	10.546	0.037	0.037	0.000	0.000	0.000	0.000
25	B	25	VAL	0	-0.016	-0.003	10.563	0.049	0.049	0.000	0.000	0.000	0.000
26	B	26	ASP	-1	-0.796	-0.895	11.242	0.494	0.494	0.000	0.000	0.000	0.000
27	B	27	GLY	0	0.048	0.034	12.812	0.044	0.044	0.000	0.000	0.000	0.000
28	B	28	VAL	0	-0.060	-0.016	14.990	-0.034	-0.034	0.000	0.000	0.000	0.000
29	B	29	PRO	0	0.035	0.024	17.882	0.003	0.003	0.000	0.000	0.000	0.000
30	B	30	PRO	0	0.034	0.028	21.092	-0.012	-0.012	0.000	0.000	0.000	0.000
31	B	31	GLY	0	-0.007	-0.007	23.949	-0.003	-0.003	0.000	0.000	0.000	0.000
32	B	32	MET	0	-0.046	-0.023	21.016	-0.008	-0.008	0.000	0.000	0.000	0.000
33	B	33	SER	0	0.026	0.015	25.554	0.002	0.002	0.000	0.000	0.000	0.000
34	B	34	LEU	0	-0.027	0.000	20.570	-0.005	-0.005	0.000	0.000	0.000	0.000
35	B	35	THR	0	0.037	0.021	25.153	0.002	0.002	0.000	0.000	0.000	0.000
36	B	36	GLU	-1	-0.746	-0.880	24.044	-0.058	-0.058	0.000	0.000	0.000	0.000
37	B	37	ALA	0	-0.057	-0.027	25.134	-0.014	-0.014	0.000	0.000	0.000	0.000
38	B	38	ASP	-1	-0.773	-0.873	24.301	-0.043	-0.043	0.000	0.000	0.000	0.000
39	B	39	ILE	0	-0.010	-0.003	20.070	-0.013	-0.013	0.000	0.000	0.000	0.000
40	B	40	GLN	0	-0.045	-0.023	22.790	-0.016	-0.016	0.000	0.000	0.000	0.000
41	B	41	PRO	0	0.069	0.038	24.945	-0.016	-0.016	0.000	0.000	0.000	0.000
42	B	42	GLN	0	0.113	0.052	21.328	-0.010	-0.010	0.000	0.000	0.000	0.000
43	B	43	LEU	0	-0.040	-0.020	19.025	-0.023	-0.023	0.000	0.000	0.000	0.000
44	B	44	THR	0	-0.076	-0.054	22.786	-0.009	-0.009	0.000	0.000	0.000	0.000
45	B	45	ARG	1	0.738	0.847	24.407	0.141	0.141	0.000	0.000	0.000	0.000
46	B	46	ARG	1	0.923	0.955	16.986	0.386	0.386	0.000	0.000	0.000	0.000
47	B	47	ARG	1	0.887	0.965	22.899	0.150	0.150	0.000	0.000	0.000	0.000
48	B	62	ARG	1	0.954	0.971	24.155	0.101	0.101	0.000	0.000	0.000	0.000
49	B	63	VAL	0	-0.008	-0.020	20.236	-0.018	-0.018	0.000	0.000	0.000	0.000
50	B	64	GLU	-1	-0.864	-0.897	21.681	-0.065	-0.065	0.000	0.000	0.000	0.000
51	B	65	ILE	0	-0.007	-0.015	20.575	-0.010	-0.010	0.000	0.000	0.000	0.000
52	B	66	GLN	0	-0.043	-0.048	19.501	0.002	0.002	0.000	0.000	0.000	0.000
53	B	67	SER	0	-0.013	-0.038	18.103	0.006	0.006	0.000	0.000	0.000	0.000
54	B	68	GLY	0	0.035	0.017	19.862	-0.009	-0.009	0.000	0.000	0.000	0.000
55	B	69	THR	0	-0.038	-0.019	20.748	-0.001	-0.001	0.000	0.000	0.000	0.000
56	B	70	GLU	-1	-0.891	-0.946	24.144	0.035	0.035	0.000	0.000	0.000	0.000
57	B	71	PHE	0	-0.029	-0.012	27.762	-0.001	-0.001	0.000	0.000	0.000	0.000
58	B	72	GLY	0	0.004	0.014	28.051	-0.002	-0.002	0.000	0.000	0.000	0.000
59	B	73	LYS	1	0.923	0.953	26.917	-0.020	-0.020	0.000	0.000	0.000	0.000
60	B	74	THR	0	-0.017	-0.019	21.613	-0.002	-0.002	0.000	0.000	0.000	0.000
61	B	75	LEU	0	0.014	-0.003	22.573	0.004	0.004	0.000	0.000	0.000	0.000
62	B	76	GLY	0	-0.028	0.000	20.572	0.005	0.005	0.000	0.000	0.000	0.000
63	B	77	THR	0	-0.027	-0.013	18.604	0.019	0.019	0.000	0.000	0.000	0.000
64	B	78	PRO	0	0.034	0.003	14.242	-0.015	-0.015	0.000	0.000	0.000	0.000
65	B	79	ILE	0	0.013	0.046	15.590	-0.032	-0.032	0.000	0.000	0.000	0.000
66	B	80	ALA	0	0.000	0.011	15.162	-0.010	-0.010	0.000	0.000	0.000	0.000
67	B	81	MET	0	-0.037	-0.003	15.563	-0.007	-0.007	0.000	0.000	0.000	0.000
68	B	82	MET	0	0.005	0.017	16.226	-0.039	-0.039	0.000	0.000	0.000	0.000
69	B	83	ILE	0	-0.014	-0.021	16.978	0.019	0.019	0.000	0.000	0.000	0.000
70	B	84	LYS	1	0.870	0.925	19.988	0.076	0.076	0.000	0.000	0.000	0.000
71	B	127	ARG	1	0.866	0.902	7.520	0.906	0.906	0.000	0.000	0.000	0.000
72	B	128	GLU	-1	-0.841	-0.894	11.216	-0.382	-0.382	0.000	0.000	0.000	0.000
73	B	129	THR	0	-0.005	-0.017	11.362	-0.145	-0.145	0.000	0.000	0.000	0.000
74	B	130	ILE	0	0.031	0.008	13.440	0.058	0.058	0.000	0.000	0.000	0.000
75	B	131	GLY	0	0.051	0.034	12.445	0.056	0.056	0.000	0.000	0.000	0.000
76	B	132	ARG	1	0.839	0.891	8.523	1.374	1.374	0.000	0.000	0.000	0.000
77	B	133	VAL	0	0.007	0.001	13.169	0.082	0.082	0.000	0.000	0.000	0.000
78	B	134	ALA	0	0.001	0.001	16.122	0.049	0.049	0.000	0.000	0.000	0.000
79	B	135	SER	0	0.036	-0.011	12.903	0.043	0.043	0.000	0.000	0.000	0.000
80	B	136	GLY	0	0.014	0.007	14.955	0.052	0.052	0.000	0.000	0.000	0.000
81	B	137	ALA	0	0.008	0.006	16.366	0.034	0.034	0.000	0.000	0.000	0.000
82	B	138	ILE	0	-0.012	-0.003	16.856	0.022	0.022	0.000	0.000	0.000	0.000
83	B	139	ALA	0	-0.001	-0.005	15.903	0.023	0.023	0.000	0.000	0.000	0.000
84	B	140	GLU	-1	-0.814	-0.875	18.030	-0.102	-0.102	0.000	0.000	0.000	0.000
85	B	141	LYS	1	0.821	0.889	21.106	0.034	0.034	0.000	0.000	0.000	0.000
86	B	142	PHE	0	0.013	-0.016	19.275	0.010	0.010	0.000	0.000	0.000	0.000
87	B	143	LEU	0	0.049	0.024	19.248	0.008	0.008	0.000	0.000	0.000	0.000
88	B	144	ALA	0	-0.007	0.016	22.989	0.001	0.001	0.000	0.000	0.000	0.000
89	B	145	GLN	0	-0.111	-0.061	25.885	0.005	0.005	0.000	0.000	0.000	0.000
90	B	146	ASN	0	-0.085	-0.048	24.062	0.006	0.006	0.000	0.000	0.000	0.000
91	B	147	SER	0	-0.001	-0.024	24.883	0.007	0.007	0.000	0.000	0.000	0.000
92	B	148	ASN	0	-0.061	-0.004	27.298	-0.003	-0.003	0.000	0.000	0.000	0.000
93	B	149	VAL	0	0.056	0.043	23.271	-0.004	-0.004	0.000	0.000	0.000	0.000
94	B	150	GLU	-1	-0.828	-0.876	26.366	-0.053	-0.053	0.000	0.000	0.000	0.000
95	B	151	ILE	0	-0.009	-0.006	20.002	-0.004	-0.004	0.000	0.000	0.000	0.000
96	B	152	VAL	0	-0.028	-0.012	24.106	-0.007	-0.007	0.000	0.000	0.000	0.000
97	B	153	ALA	0	0.002	0.005	22.369	-0.002	-0.002	0.000	0.000	0.000	0.000
98	B	154	PHE	0	-0.026	-0.032	24.505	0.004	0.004	0.000	0.000	0.000	0.000
99	B	155	VAL	0	0.011	0.014	25.835	-0.010	-0.010	0.000	0.000	0.000	0.000
100	B	156	THR	0	0.010	-0.028	27.036	0.009	0.009	0.000	0.000	0.000	0.000
101	B	157	GLN	0	-0.012	-0.018	27.471	0.009	0.009	0.000	0.000	0.000	0.000
102	B	158	ILE	0	0.001	-0.007	27.176	-0.016	-0.016	0.000	0.000	0.000	0.000
103	B	159	GLY	0	0.037	0.012	28.530	0.009	0.009	0.000	0.000	0.000	0.000
104	B	160	GLU	-1	-0.968	-0.988	30.298	-0.082	-0.082	0.000	0.000	0.000	0.000
105	B	161	ILE	0	-0.034	-0.001	33.007	0.006	0.006	0.000	0.000	0.000	0.000
106	B	162	LYS	1	0.936	0.954	31.137	0.080	0.080	0.000	0.000	0.000	0.000
107	B	163	MET	0	-0.014	0.007	31.609	0.005	0.005	0.000	0.000	0.000	0.000
108	B	164	ASN	0	-0.007	0.000	32.700	-0.005	-0.005	0.000	0.000	0.000	0.000
109	B	165	ARG	1	0.846	0.901	26.290	0.110	0.110	0.000	0.000	0.000	0.000
110	B	166	ASP	-1	-0.786	-0.881	31.443	-0.057	-0.057	0.000	0.000	0.000	0.000
111	B	167	SER	0	-0.029	-0.013	31.202	0.000	0.000	0.000	0.000	0.000	0.000
112	B	168	PHE	0	0.009	-0.010	33.125	0.004	0.004	0.000	0.000	0.000	0.000
113	B	169	ASP	-1	-0.813	-0.893	36.487	-0.048	-0.048	0.000	0.000	0.000	0.000
114	B	170	PRO	0	0.001	-0.014	37.166	-0.002	-0.002	0.000	0.000	0.000	0.000
115	B	171	GLU	-1	-0.957	-0.977	38.677	-0.047	-0.047	0.000	0.000	0.000	0.000
116	B	172	PHE	0	0.001	0.003	29.360	-0.005	-0.005	0.000	0.000	0.000	0.000
117	B	173	GLN	0	-0.041	-0.046	32.531	-0.002	-0.002	0.000	0.000	0.000	0.000
118	B	174	HIS	0	0.034	0.028	34.748	0.001	0.001	0.000	0.000	0.000	0.000
119	B	175	LEU	0	-0.009	-0.010	32.656	-0.001	-0.001	0.000	0.000	0.000	0.000
120	B	176	LEU	0	-0.042	-0.010	28.676	-0.003	-0.003	0.000	0.000	0.000	0.000
121	B	177	ASN	0	0.009	0.000	31.193	0.001	0.001	0.000	0.000	0.000	0.000
122	B	178	THR	0	-0.009	-0.003	33.680	0.001	0.001	0.000	0.000	0.000	0.000
123	B	179	ILE	0	-0.079	-0.006	29.898	0.000	0.000	0.000	0.000	0.000	0.000
124	B	180	THR	0	0.089	0.030	30.609	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	181	ARG	1	0.810	0.845	22.685	0.114	0.114	0.000	0.000	0.000	0.000
126	B	182	GLU	-1	-0.945	-0.950	29.707	-0.063	-0.063	0.000	0.000	0.000	0.000
127	B	183	LYS	1	0.897	0.944	33.120	0.058	0.058	0.000	0.000	0.000	0.000
128	B	184	VAL	0	-0.008	0.013	28.256	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	185	ASP	-1	-0.774	-0.884	29.188	-0.130	-0.130	0.000	0.000	0.000	0.000
130	B	186	SER	0	-0.062	-0.024	31.890	0.002	0.002	0.000	0.000	0.000	0.000
131	B	187	MET	0	-0.033	-0.007	33.797	0.003	0.003	0.000	0.000	0.000	0.000
132	B	188	GLY	0	0.027	0.021	34.222	0.000	0.000	0.000	0.000	0.000	0.000
133	B	189	PRO	0	-0.031	-0.045	30.352	-0.005	-0.005	0.000	0.000	0.000	0.000
134	B	190	ILE	0	-0.035	-0.007	29.296	-0.012	-0.012	0.000	0.000	0.000	0.000
135	B	191	ARG	1	0.749	0.871	24.933	0.154	0.154	0.000	0.000	0.000	0.000
136	B	192	CYS	0	0.025	0.025	29.529	-0.002	-0.002	0.000	0.000	0.000	0.000
137	B	193	PRO	0	-0.010	-0.009	31.158	0.004	0.004	0.000	0.000	0.000	0.000
138	B	194	ASP	-1	-0.731	-0.842	34.153	-0.064	-0.064	0.000	0.000	0.000	0.000
139	B	195	ALA	0	0.029	-0.002	36.496	-0.003	-0.003	0.000	0.000	0.000	0.000
140	B	196	SER	0	-0.083	-0.050	39.132	0.000	0.000	0.000	0.000	0.000	0.000
141	B	197	VAL	0	0.010	-0.016	34.980	0.000	0.000	0.000	0.000	0.000	0.000
142	B	198	ALA	0	0.010	0.013	34.693	-0.005	-0.005	0.000	0.000	0.000	0.000
143	B	199	GLY	0	0.054	0.012	35.408	-0.004	-0.004	0.000	0.000	0.000	0.000
144	B	200	LEU	0	-0.005	-0.005	37.411	-0.001	-0.001	0.000	0.000	0.000	0.000
145	B	201	MET	0	0.005	0.024	31.649	-0.005	-0.005	0.000	0.000	0.000	0.000
146	B	202	VAL	0	0.008	0.011	33.536	-0.005	-0.005	0.000	0.000	0.000	0.000
147	B	203	LYS	1	0.975	0.987	34.873	0.066	0.066	0.000	0.000	0.000	0.000
148	B	204	GLU	-1	-0.813	-0.892	32.963	-0.092	-0.092	0.000	0.000	0.000	0.000
149	B	205	ILE	0	-0.037	-0.041	28.740	-0.004	-0.004	0.000	0.000	0.000	0.000
150	B	206	GLU	-1	-0.849	-0.920	32.625	-0.108	-0.108	0.000	0.000	0.000	0.000
151	B	207	LYS	1	0.806	0.908	35.335	0.090	0.090	0.000	0.000	0.000	0.000
152	B	208	TYR	0	0.010	-0.012	31.614	0.003	0.003	0.000	0.000	0.000	0.000
153	B	209	ARG	1	0.875	0.933	29.896	0.123	0.123	0.000	0.000	0.000	0.000
154	B	210	GLY	0	-0.005	0.014	33.686	0.001	0.001	0.000	0.000	0.000	0.000
155	B	211	ASN	0	-0.097	-0.065	35.130	0.002	0.002	0.000	0.000	0.000	0.000
156	B	212	LYS	1	0.876	0.947	33.017	0.087	0.087	0.000	0.000	0.000	0.000
157	B	213	ASP	-1	-0.857	-0.928	30.045	-0.125	-0.125	0.000	0.000	0.000	0.000
158	B	214	SER	0	-0.071	-0.076	26.424	-0.011	-0.011	0.000	0.000	0.000	0.000
159	B	215	ILE	0	-0.004	0.003	27.363	0.004	0.004	0.000	0.000	0.000	0.000
160	B	216	GLY	0	0.014	0.016	24.212	-0.010	-0.010	0.000	0.000	0.000	0.000
161	B	217	GLY	0	0.009	-0.022	23.684	0.018	0.018	0.000	0.000	0.000	0.000
162	B	218	VAL	0	-0.038	0.000	23.329	-0.017	-0.017	0.000	0.000	0.000	0.000
163	B	219	VAL	0	0.000	0.019	21.306	0.009	0.009	0.000	0.000	0.000	0.000
164	B	220	THR	0	0.003	0.001	22.936	-0.002	-0.002	0.000	0.000	0.000	0.000
165	B	221	CYS	0	-0.081	-0.029	20.387	0.001	0.001	0.000	0.000	0.000	0.000
166	B	222	VAL	0	0.059	0.032	23.596	0.006	0.006	0.000	0.000	0.000	0.000
167	B	223	VAL	0	-0.019	-0.022	21.420	-0.006	-0.006	0.000	0.000	0.000	0.000
168	B	224	ARG	1	0.776	0.861	24.856	0.062	0.062	0.000	0.000	0.000	0.000
169	B	225	ASN	0	-0.004	-0.021	27.353	0.000	0.000	0.000	0.000	0.000	0.000
170	B	226	LEU	0	-0.026	0.009	22.048	0.004	0.004	0.000	0.000	0.000	0.000
171	B	227	PRO	0	0.048	0.026	24.376	0.000	0.000	0.000	0.000	0.000	0.000
172	B	228	THR	0	0.034	0.023	25.240	-0.002	-0.002	0.000	0.000	0.000	0.000
173	B	229	GLY	0	-0.029	-0.016	24.329	0.006	0.006	0.000	0.000	0.000	0.000
174	B	230	LEU	0	-0.018	0.000	20.045	0.009	0.009	0.000	0.000	0.000	0.000
175	B	231	GLY	0	0.026	0.005	17.766	-0.016	-0.016	0.000	0.000	0.000	0.000
176	B	232	GLU	-1	-0.829	-0.878	14.748	0.127	0.127	0.000	0.000	0.000	0.000
177	B	233	PRO	0	0.010	-0.006	16.565	-0.004	-0.004	0.000	0.000	0.000	0.000
178	B	234	CYS	0	-0.036	0.002	17.518	0.007	0.007	0.000	0.000	0.000	0.000
179	B	235	PHE	0	-0.014	-0.032	13.134	-0.010	-0.010	0.000	0.000	0.000	0.000
180	B	236	ASP	-1	-0.887	-0.934	11.014	0.090	0.090	0.000	0.000	0.000	0.000
181	B	237	LYS	1	0.917	0.989	13.924	0.021	0.021	0.000	0.000	0.000	0.000
182	B	238	LEU	0	0.076	0.036	16.193	-0.010	-0.010	0.000	0.000	0.000	0.000
183	B	239	GLU	-1	-0.800	-0.928	16.517	-0.048	-0.048	0.000	0.000	0.000	0.000
184	B	240	ALA	0	-0.022	-0.002	14.433	-0.028	-0.028	0.000	0.000	0.000	0.000
185	B	241	MET	0	0.004	0.009	9.504	-0.049	-0.049	0.000	0.000	0.000	0.000
186	B	242	LEU	0	0.008	-0.005	12.225	-0.062	-0.062	0.000	0.000	0.000	0.000
187	B	243	ALA	0	0.004	0.008	14.255	-0.058	-0.058	0.000	0.000	0.000	0.000
188	B	244	HIS	0	-0.025	-0.016	5.636	-0.005	-0.005	0.000	0.000	0.000	0.000
189	B	245	ALA	0	0.011	-0.003	9.808	-0.199	-0.199	0.000	0.000	0.000	0.000
190	B	246	MET	0	-0.041	-0.006	11.052	-0.145	-0.145	0.000	0.000	0.000	0.000
191	B	247	LEU	0	-0.010	-0.004	11.598	-0.040	-0.040	0.000	0.000	0.000	0.000
192	B	248	SER	0	-0.009	0.031	7.158	-0.129	-0.129	0.000	0.000	0.000	0.000
193	B	249	ILE	0	-0.019	0.001	9.014	-0.200	-0.200	0.000	0.000	0.000	0.000
194	B	250	PRO	0	-0.009	-0.011	11.238	0.069	0.069	0.000	0.000	0.000	0.000
195	B	251	ALA	0	-0.031	-0.013	13.038	0.068	0.068	0.000	0.000	0.000	0.000
196	B	252	SER	0	0.001	0.009	13.374	0.074	0.074	0.000	0.000	0.000	0.000
197	B	253	LYS	1	0.883	0.929	14.910	0.264	0.264	0.000	0.000	0.000	0.000
198	B	254	GLY	0	0.026	0.004	16.923	0.033	0.033	0.000	0.000	0.000	0.000
199	B	255	PHE	0	0.029	0.010	16.716	-0.029	-0.029	0.000	0.000	0.000	0.000
200	B	256	GLU	-1	-0.813	-0.875	18.752	-0.093	-0.093	0.000	0.000	0.000	0.000
201	B	257	ILE	0	0.001	-0.019	20.943	-0.009	-0.009	0.000	0.000	0.000	0.000
202	B	258	GLY	0	0.046	0.036	23.411	0.007	0.007	0.000	0.000	0.000	0.000
203	B	259	SER	0	-0.011	-0.002	27.006	-0.007	-0.007	0.000	0.000	0.000	0.000
204	B	260	GLY	0	-0.042	-0.006	25.831	-0.003	-0.003	0.000	0.000	0.000	0.000
205	B	261	PHE	0	-0.020	-0.038	22.465	0.006	0.006	0.000	0.000	0.000	0.000
206	B	262	GLN	0	-0.008	-0.001	27.783	0.006	0.006	0.000	0.000	0.000	0.000
207	B	263	GLY	0	0.044	0.011	30.606	0.005	0.005	0.000	0.000	0.000	0.000
208	B	264	VAL	0	-0.039	-0.011	29.158	0.005	0.005	0.000	0.000	0.000	0.000
209	B	265	SER	0	-0.112	-0.052	32.203	0.005	0.005	0.000	0.000	0.000	0.000
210	B	266	VAL	0	0.021	0.028	35.154	0.003	0.003	0.000	0.000	0.000	0.000
211	B	267	PRO	0	0.038	0.012	36.047	0.000	0.000	0.000	0.000	0.000	0.000
212	B	268	GLY	0	0.031	0.011	36.435	-0.001	-0.001	0.000	0.000	0.000	0.000
213	B	269	SER	0	-0.017	-0.015	37.492	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	270	LYN	0	0.009	0.004	39.389	0.001	0.001	0.000	0.000	0.000	0.000
215	B	271	HIS	0	-0.045	0.009	32.453	-0.005	-0.005	0.000	0.000	0.000	0.000
216	B	272	ASN	0	-0.084	-0.072	34.792	0.000	0.000	0.000	0.000	0.000	0.000
217	B	273	ASP	-1	-0.807	-0.896	37.338	-0.016	-0.016	0.000	0.000	0.000	0.000
218	B	274	PRO	0	-0.036	-0.038	40.144	-0.002	-0.002	0.000	0.000	0.000	0.000
219	B	275	PHE	0	-0.020	0.003	41.806	0.000	0.000	0.000	0.000	0.000	0.000
220	B	276	TYR	-1	-0.844	-0.916	41.068	-0.031	-0.031	0.000	0.000	0.000	0.000
221	B	286	THR	0	-0.039	-0.039	40.713	0.001	0.001	0.000	0.000	0.000	0.000
222	B	287	LYS	1	0.822	0.928	35.225	0.019	0.019	0.000	0.000	0.000	0.000
223	B	288	THR	0	-0.010	0.006	35.396	0.001	0.001	0.000	0.000	0.000	0.000
224	B	289	ASN	0	0.002	-0.011	28.979	-0.004	-0.004	0.000	0.000	0.000	0.000
225	B	290	ASN	0	0.096	0.058	31.366	-0.009	-0.009	0.000	0.000	0.000	0.000
226	B	291	SER	0	-0.023	-0.003	27.855	-0.005	-0.005	0.000	0.000	0.000	0.000
227	B	292	GLY	0	0.054	0.011	25.713	-0.005	-0.005	0.000	0.000	0.000	0.000
228	B	293	GLY	0	0.009	0.019	24.897	-0.005	-0.005	0.000	0.000	0.000	0.000
229	B	294	VAL	0	-0.019	-0.001	21.744	0.007	0.007	0.000	0.000	0.000	0.000
230	B	295	GLN	0	0.022	0.005	25.176	-0.003	-0.003	0.000	0.000	0.000	0.000
231	B	296	GLY	0	-0.019	-0.009	24.673	0.005	0.005	0.000	0.000	0.000	0.000
232	B	297	GLY	0	-0.018	-0.012	20.765	0.006	0.006	0.000	0.000	0.000	0.000
233	B	298	ILE	0	0.001	-0.007	20.253	0.007	0.007	0.000	0.000	0.000	0.000
234	B	299	SER	0	-0.001	-0.026	22.464	-0.003	-0.003	0.000	0.000	0.000	0.000
235	B	300	ASN	0	-0.040	-0.060	24.347	0.004	0.004	0.000	0.000	0.000	0.000
236	B	301	GLY	0	0.009	0.011	27.562	0.001	0.001	0.000	0.000	0.000	0.000
237	B	302	GLU	-1	-0.893	-0.906	29.343	-0.030	-0.030	0.000	0.000	0.000	0.000
238	B	303	ASN	0	-0.010	-0.023	27.980	0.002	0.002	0.000	0.000	0.000	0.000
239	B	304	ILE	0	-0.015	0.002	21.607	0.000	0.000	0.000	0.000	0.000	0.000
240	B	305	TYR	0	-0.043	-0.040	24.433	-0.009	-0.009	0.000	0.000	0.000	0.000
241	B	306	PHE	0	0.003	-0.006	18.693	0.000	0.000	0.000	0.000	0.000	0.000
242	B	307	SER	0	0.027	0.017	22.372	0.001	0.001	0.000	0.000	0.000	0.000
243	B	308	VAL	0	-0.031	-0.017	17.050	-0.005	-0.005	0.000	0.000	0.000	0.000
244	B	309	PRO	0	0.011	0.023	19.325	0.002	0.002	0.000	0.000	0.000	0.000
245	B	310	PHE	0	-0.004	-0.024	16.166	-0.037	-0.037	0.000	0.000	0.000	0.000
246	B	311	LYS	1	0.900	0.951	17.310	0.330	0.330	0.000	0.000	0.000	0.000
247	B	312	SER	0	0.084	0.016	20.517	-0.027	-0.027	0.000	0.000	0.000	0.000
248	B	313	VAL	0	-0.020	0.020	19.407	-0.012	-0.012	0.000	0.000	0.000	0.000
249	B	337	ARG	1	0.975	0.978	21.331	0.245	0.245	0.000	0.000	0.000	0.000
250	B	338	HIS	0	0.015	0.023	23.053	-0.020	-0.020	0.000	0.000	0.000	0.000
251	B	339	ASP	-1	-0.826	-0.905	23.040	-0.250	-0.250	0.000	0.000	0.000	0.000
252	B	340	PRO	0	-0.030	-0.019	25.411	0.008	0.008	0.000	0.000	0.000	0.000
253	B	341	ALA	0	-0.028	0.001	26.444	0.002	0.002	0.000	0.000	0.000	0.000
254	B	342	VAL	0	0.014	-0.001	20.168	-0.008	-0.008	0.000	0.000	0.000	0.000
255	B	343	THR	0	0.002	0.015	21.875	-0.022	-0.022	0.000	0.000	0.000	0.000
256	B	344	PRO	0	0.039	0.009	22.979	-0.009	-0.009	0.000	0.000	0.000	0.000
257	B	345	ARG	1	0.879	0.940	22.011	0.244	0.244	0.000	0.000	0.000	0.000
258	B	346	ALA	0	0.035	0.030	18.792	-0.021	-0.021	0.000	0.000	0.000	0.000
259	B	347	ILE	0	-0.019	0.017	19.346	-0.015	-0.015	0.000	0.000	0.000	0.000
260	B	348	PRO	0	0.028	0.008	20.509	-0.004	-0.004	0.000	0.000	0.000	0.000
261	B	349	ILE	0	-0.032	-0.020	14.520	-0.013	-0.013	0.000	0.000	0.000	0.000
262	B	350	VAL	0	0.047	0.009	15.975	-0.028	-0.028	0.000	0.000	0.000	0.000
263	B	351	GLU	-1	-0.725	-0.837	17.586	-0.137	-0.137	0.000	0.000	0.000	0.000
264	B	352	ALA	0	-0.046	-0.015	15.722	0.022	0.022	0.000	0.000	0.000	0.000
265	B	353	MET	0	0.053	0.041	10.105	-0.067	-0.067	0.000	0.000	0.000	0.000
266	B	354	THR	0	0.038	0.004	13.963	0.049	0.049	0.000	0.000	0.000	0.000
267	B	355	ALA	0	0.012	0.008	16.665	0.040	0.040	0.000	0.000	0.000	0.000
268	B	356	LEU	0	-0.045	-0.013	11.351	0.036	0.036	0.000	0.000	0.000	0.000
269	B	357	VAL	0	0.021	0.003	12.048	0.062	0.062	0.000	0.000	0.000	0.000
270	B	358	LEU	0	-0.007	-0.008	13.918	0.041	0.041	0.000	0.000	0.000	0.000
271	B	359	ALA	0	-0.003	0.000	16.062	0.019	0.019	0.000	0.000	0.000	0.000
272	B	360	ASP	-1	-0.757	-0.877	11.014	0.458	0.458	0.000	0.000	0.000	0.000
273	B	361	ALA	0	0.002	0.001	14.274	0.019	0.019	0.000	0.000	0.000	0.000
274	B	362	LEU	0	0.007	0.012	16.526	-0.001	-0.001	0.000	0.000	0.000	0.000
275	B	363	LEU	0	-0.053	-0.019	15.250	0.000	0.000	0.000	0.000	0.000	0.000
276	B	364	ILE	0	-0.014	-0.020	12.533	0.002	0.002	0.000	0.000	0.000	0.000
277	B	365	GLN	0	-0.033	-0.012	16.946	-0.007	-0.007	0.000	0.000	0.000	0.000
278	B	366	LYS	1	0.995	0.984	20.335	-0.079	-0.079	0.000	0.000	0.000	0.000
279	B	367	ALA	0	-0.093	-0.038	18.671	-0.003	-0.003	0.000	0.000	0.000	0.000
280	B	368	ARG	1	0.800	0.863	15.797	-0.131	-0.131	0.000	0.000	0.000	0.000
281	B	369	ASP	-1	-0.887	-0.923	22.131	0.045	0.045	0.000	0.000	0.000	0.000
282	B	370	PHE	0	-0.072	-0.020	23.653	0.002	0.002	0.000	0.000	0.000	0.000

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