FMO DATABASE

FMODB ID: 2N42R

Calculation Name: 4LWO-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LWO

Chain ID: B

ChEMBL ID:

UniProt ID: Q57U70

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	OptH
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	343
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5154377.881705
FMO2-HF: Nuclear repulsion	5020084.440867
FMO2-HF: Total energy	-134293.440838
FMO2-MP2: Total energy	-134686.125637

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:26:ASP)

Summations of interaction energy for fragment #1(B:26:ASP)

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.
103.364	109.434	0.201	-2.515	-3.754	0.011

Interaction energy analysis for fragmet #1(B:26:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.885 / q_NPA : -0.950

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	28	ALA	0	-0.043	-0.009	3.658	-11.220	-8.294	0.011	-1.443	-1.494	0.007
4	B	29	VAL	0	0.091	0.031	3.368	-6.374	-5.824	0.008	-0.110	-0.448	0.000
5	B	30	HIS	0	0.033	0.017	3.844	-7.464	-7.104	0.003	-0.085	-0.278	0.000
6	B	31	ARG	1	0.858	0.936	7.043	-26.147	-26.147	0.000	0.000	0.000	0.000
7	B	32	LEU	0	0.038	0.018	8.540	-2.548	-2.548	0.000	0.000	0.000	0.000
8	B	33	MET	0	-0.070	-0.019	9.872	-2.119	-2.119	0.000	0.000	0.000	0.000
9	B	34	LEU	0	-0.021	-0.046	10.318	-1.669	-1.669	0.000	0.000	0.000	0.000
10	B	35	GLU	-1	-0.910	-0.952	12.866	19.612	19.612	0.000	0.000	0.000	0.000
11	B	36	ASP	-1	-0.847	-0.906	14.714	14.664	14.664	0.000	0.000	0.000	0.000
12	B	37	ALA	0	-0.003	-0.021	16.381	-0.147	-0.147	0.000	0.000	0.000	0.000
13	B	38	GLN	0	0.014	0.001	19.547	-0.754	-0.754	0.000	0.000	0.000	0.000
14	B	39	ARG	1	0.837	0.921	11.519	-19.873	-19.873	0.000	0.000	0.000	0.000
15	B	40	MET	0	-0.013	0.018	15.771	-0.035	-0.035	0.000	0.000	0.000	0.000
16	B	41	SER	0	-0.065	-0.040	18.041	-0.600	-0.600	0.000	0.000	0.000	0.000
17	B	42	PHE	0	-0.022	0.003	19.557	-0.491	-0.491	0.000	0.000	0.000	0.000
18	B	43	TYR	0	0.042	-0.001	16.626	-0.474	-0.474	0.000	0.000	0.000	0.000
19	B	44	ARG	1	0.933	0.981	20.025	-13.275	-13.275	0.000	0.000	0.000	0.000
20	B	45	LYS	1	0.934	0.964	21.777	-11.227	-11.227	0.000	0.000	0.000	0.000
21	B	46	SER	0	-0.005	0.000	22.802	-0.540	-0.540	0.000	0.000	0.000	0.000
22	B	47	ILE	0	-0.036	-0.024	19.327	-0.277	-0.277	0.000	0.000	0.000	0.000
23	B	48	GLU	-1	-1.008	-1.001	23.874	10.998	10.998	0.000	0.000	0.000	0.000
24	B	49	GLN	0	-0.024	-0.013	26.880	-0.179	-0.179	0.000	0.000	0.000	0.000
25	B	50	SER	0	-0.013	0.001	26.806	-0.441	-0.441	0.000	0.000	0.000	0.000
26	B	51	ALA	0	-0.007	-0.003	28.659	-0.082	-0.082	0.000	0.000	0.000	0.000
27	B	52	SER	0	-0.054	-0.037	28.614	-0.333	-0.333	0.000	0.000	0.000	0.000
28	B	53	ILE	0	0.016	0.006	23.695	0.222	0.222	0.000	0.000	0.000	0.000
29	B	54	GLU	-1	-0.885	-0.936	27.476	9.553	9.553	0.000	0.000	0.000	0.000
30	B	55	GLY	0	-0.057	-0.033	29.910	-0.273	-0.273	0.000	0.000	0.000	0.000
31	B	56	LYS	1	0.846	0.922	28.527	-9.521	-9.521	0.000	0.000	0.000	0.000
32	B	57	VAL	0	-0.012	-0.001	24.407	0.272	0.272	0.000	0.000	0.000	0.000
33	B	58	VAL	0	0.039	0.025	20.332	-0.222	-0.222	0.000	0.000	0.000	0.000
34	B	59	VAL	0	-0.010	-0.003	18.360	0.256	0.256	0.000	0.000	0.000	0.000
35	B	60	ASP	-1	-0.815	-0.902	14.335	19.333	19.333	0.000	0.000	0.000	0.000
36	B	61	VAL	0	-0.020	-0.027	14.143	0.812	0.812	0.000	0.000	0.000	0.000
37	B	62	GLY	0	-0.014	-0.003	10.236	-0.047	-0.047	0.000	0.000	0.000	0.000
38	B	63	SER	0	0.005	-0.014	10.207	1.336	1.336	0.000	0.000	0.000	0.000
39	B	64	GLY	0	0.044	0.026	6.663	-0.648	-0.648	0.000	0.000	0.000	0.000
40	B	65	THR	0	-0.032	-0.034	7.576	0.397	0.397	0.000	0.000	0.000	0.000
41	B	66	GLY	0	0.025	0.013	8.990	-1.282	-1.282	0.000	0.000	0.000	0.000
42	B	67	ILE	0	-0.031	-0.016	12.179	-1.725	-1.725	0.000	0.000	0.000	0.000
43	B	68	LEU	0	0.020	0.006	14.150	-1.505	-1.505	0.000	0.000	0.000	0.000
44	B	69	SER	0	0.023	-0.017	15.315	-1.109	-1.109	0.000	0.000	0.000	0.000
45	B	70	MET	0	-0.023	-0.005	13.313	-1.359	-1.359	0.000	0.000	0.000	0.000
46	B	71	TRP	0	-0.017	-0.015	17.546	-0.858	-0.858	0.000	0.000	0.000	0.000
47	B	72	ALA	0	0.040	0.024	20.008	-0.741	-0.741	0.000	0.000	0.000	0.000
48	B	73	ALA	0	-0.023	-0.017	21.095	-0.654	-0.654	0.000	0.000	0.000	0.000
49	B	74	ARG	1	0.927	0.965	21.548	-13.582	-13.582	0.000	0.000	0.000	0.000
50	B	75	ALA	0	-0.016	0.007	24.245	-0.467	-0.467	0.000	0.000	0.000	0.000
51	B	76	GLY	0	0.046	0.024	26.231	-0.381	-0.381	0.000	0.000	0.000	0.000
52	B	77	ALA	0	0.002	0.025	24.311	-0.340	-0.340	0.000	0.000	0.000	0.000
53	B	78	LYS	1	0.797	0.902	26.434	-10.253	-10.253	0.000	0.000	0.000	0.000
54	B	79	HIS	0	-0.050	-0.005	22.511	0.423	0.423	0.000	0.000	0.000	0.000
55	B	80	VAL	0	0.047	0.039	18.448	-0.182	-0.182	0.000	0.000	0.000	0.000
56	B	81	PHE	0	-0.054	-0.025	19.194	0.053	0.053	0.000	0.000	0.000	0.000
57	B	82	SER	0	0.017	-0.010	13.469	0.206	0.206	0.000	0.000	0.000	0.000
58	B	83	ILE	0	-0.016	-0.010	13.463	0.270	0.270	0.000	0.000	0.000	0.000
59	B	84	GLU	-1	-0.796	-0.886	6.756	38.633	38.633	0.000	0.000	0.000	0.000
60	B	85	ALA	0	0.016	0.002	9.273	-0.004	-0.004	0.000	0.000	0.000	0.000
61	B	86	SER	0	-0.048	-0.009	3.687	2.679	3.233	0.008	-0.206	-0.356	0.001
62	B	87	SER	0	0.041	-0.004	3.252	-8.324	-7.347	0.026	-0.530	-0.473	0.004
63	B	88	LEU	0	0.022	0.001	2.735	-6.260	-5.579	0.146	-0.141	-0.685	-0.001
64	B	89	SER	0	-0.011	0.013	5.352	-5.712	-5.690	-0.001	0.000	-0.020	0.000
65	B	90	GLU	-1	-0.913	-0.959	9.053	20.976	20.976	0.000	0.000	0.000	0.000
66	B	91	PHE	0	-0.015	-0.018	6.199	-2.298	-2.298	0.000	0.000	0.000	0.000
67	B	92	GLN	0	0.015	0.049	9.098	-4.761	-4.761	0.000	0.000	0.000	0.000
68	B	93	ILE	0	-0.021	-0.015	10.574	-2.201	-2.201	0.000	0.000	0.000	0.000
69	B	94	GLY	0	0.018	0.019	12.743	-1.461	-1.461	0.000	0.000	0.000	0.000
70	B	95	VAL	0	0.034	0.026	11.080	-1.034	-1.034	0.000	0.000	0.000	0.000
71	B	96	VAL	0	-0.018	0.002	13.963	-1.244	-1.244	0.000	0.000	0.000	0.000
72	B	97	GLU	-1	-0.909	-0.930	16.272	12.948	12.948	0.000	0.000	0.000	0.000
73	B	98	ASP	-1	-0.923	-0.957	15.612	17.025	17.025	0.000	0.000	0.000	0.000
74	B	99	ASN	0	-0.164	-0.098	16.476	-0.955	-0.955	0.000	0.000	0.000	0.000
75	B	100	ASP	-1	-0.918	-0.950	19.878	12.031	12.031	0.000	0.000	0.000	0.000
76	B	101	LEU	0	-0.036	-0.035	18.986	-0.518	-0.518	0.000	0.000	0.000	0.000
77	B	102	SER	0	0.014	-0.028	20.040	0.313	0.313	0.000	0.000	0.000	0.000
78	B	103	THR	0	-0.095	-0.042	21.033	0.006	0.006	0.000	0.000	0.000	0.000
79	B	104	LYS	1	0.897	0.941	22.372	-11.846	-11.846	0.000	0.000	0.000	0.000
80	B	105	ILE	0	0.021	0.018	16.520	-0.064	-0.064	0.000	0.000	0.000	0.000
81	B	106	THR	0	-0.011	-0.023	18.872	-0.203	-0.203	0.000	0.000	0.000	0.000
82	B	107	VAL	0	0.017	0.017	12.181	-0.158	-0.158	0.000	0.000	0.000	0.000
83	B	108	LEU	0	-0.096	-0.051	15.349	-0.619	-0.619	0.000	0.000	0.000	0.000
84	B	109	GLY	0	0.052	0.029	11.913	0.839	0.839	0.000	0.000	0.000	0.000
85	B	110	ASP	-1	-0.848	-0.938	12.676	20.274	20.274	0.000	0.000	0.000	0.000
86	B	111	THR	0	-0.008	0.001	11.745	0.354	0.354	0.000	0.000	0.000	0.000
87	B	112	VAL	0	0.024	0.007	13.748	-1.180	-1.180	0.000	0.000	0.000	0.000
88	B	113	GLU	-1	-0.790	-0.880	15.922	17.695	17.695	0.000	0.000	0.000	0.000
89	B	114	ASN	0	-0.024	-0.005	15.172	-1.886	-1.886	0.000	0.000	0.000	0.000
90	B	115	ILE	0	-0.035	-0.016	16.563	-1.042	-1.042	0.000	0.000	0.000	0.000
91	B	116	ILE	0	-0.044	-0.017	19.727	-0.871	-0.871	0.000	0.000	0.000	0.000
92	B	117	ALA	0	-0.016	0.002	21.481	-0.762	-0.762	0.000	0.000	0.000	0.000
93	B	118	GLY	0	-0.034	-0.004	22.390	-0.530	-0.530	0.000	0.000	0.000	0.000
94	B	119	GLY	0	0.020	0.003	24.101	-0.609	-0.609	0.000	0.000	0.000	0.000
95	B	120	VAL	0	0.065	0.022	26.522	0.188	0.188	0.000	0.000	0.000	0.000
96	B	121	ALA	0	-0.012	-0.005	28.507	0.033	0.033	0.000	0.000	0.000	0.000
97	B	122	ASN	0	0.003	-0.008	26.361	-0.269	-0.269	0.000	0.000	0.000	0.000
98	B	123	PHE	0	-0.007	0.016	21.317	0.075	0.075	0.000	0.000	0.000	0.000
99	B	124	VAL	0	0.040	0.007	26.075	0.010	0.010	0.000	0.000	0.000	0.000
100	B	125	ASN	0	-0.067	-0.045	29.327	-0.352	-0.352	0.000	0.000	0.000	0.000
101	B	126	ARG	1	0.901	0.957	21.852	-13.684	-13.684	0.000	0.000	0.000	0.000
102	B	127	HIS	0	0.059	0.036	21.936	-0.237	-0.237	0.000	0.000	0.000	0.000
103	B	128	LYS	1	0.990	1.008	26.758	-9.479	-9.479	0.000	0.000	0.000	0.000
104	B	129	ALA	0	-0.024	-0.027	29.718	-0.171	-0.171	0.000	0.000	0.000	0.000
105	B	130	LYS	1	0.880	0.933	22.514	-13.603	-13.603	0.000	0.000	0.000	0.000
106	B	131	LEU	0	0.055	0.042	26.169	-0.084	-0.084	0.000	0.000	0.000	0.000
107	B	132	GLY	0	-0.073	-0.044	29.114	-0.242	-0.242	0.000	0.000	0.000	0.000
108	B	133	LYS	1	0.948	0.947	32.703	-8.001	-8.001	0.000	0.000	0.000	0.000
109	B	134	CYS	0	-0.064	-0.011	30.590	-0.198	-0.198	0.000	0.000	0.000	0.000
110	B	135	GLY	0	0.060	0.039	29.468	-0.073	-0.073	0.000	0.000	0.000	0.000
111	B	136	VAL	0	-0.043	-0.032	23.822	0.098	0.098	0.000	0.000	0.000	0.000
112	B	137	ALA	0	0.013	0.011	26.767	-0.266	-0.266	0.000	0.000	0.000	0.000
113	B	138	VAL	0	0.024	0.016	22.723	-0.162	-0.162	0.000	0.000	0.000	0.000
114	B	139	LEU	0	-0.027	-0.019	18.744	0.352	0.352	0.000	0.000	0.000	0.000
115	B	140	LEU	0	-0.004	-0.004	17.821	-0.248	-0.248	0.000	0.000	0.000	0.000
116	B	141	SER	0	0.042	0.010	14.507	0.551	0.551	0.000	0.000	0.000	0.000
117	B	142	GLU	-1	-0.698	-0.836	12.356	18.969	18.969	0.000	0.000	0.000	0.000
118	B	143	TRP	0	0.030	0.005	12.586	1.361	1.361	0.000	0.000	0.000	0.000
119	B	144	MET	0	-0.023	-0.001	14.452	0.278	0.278	0.000	0.000	0.000	0.000
120	B	145	GLY	0	0.071	0.043	13.697	1.277	1.277	0.000	0.000	0.000	0.000
121	B	146	PHE	0	-0.040	-0.020	12.065	-1.040	-1.040	0.000	0.000	0.000	0.000
122	B	147	TYR	0	0.015	-0.024	16.499	-0.347	-0.347	0.000	0.000	0.000	0.000
123	B	148	LEU	0	0.015	0.030	18.677	-0.441	-0.441	0.000	0.000	0.000	0.000
124	B	149	PHE	0	-0.006	-0.019	18.678	0.222	0.222	0.000	0.000	0.000	0.000
125	B	150	HIS	0	0.034	0.055	16.085	0.273	0.273	0.000	0.000	0.000	0.000
126	B	151	GLU	-1	-0.948	-0.992	11.392	22.298	22.298	0.000	0.000	0.000	0.000
127	B	152	GLY	0	0.044	0.039	11.924	1.428	1.428	0.000	0.000	0.000	0.000
128	B	153	MET	0	-0.084	-0.051	11.713	0.629	0.629	0.000	0.000	0.000	0.000
129	B	154	LEU	0	0.034	0.015	14.595	-0.336	-0.336	0.000	0.000	0.000	0.000
130	B	155	PRO	0	0.059	0.024	17.371	-0.438	-0.438	0.000	0.000	0.000	0.000
131	B	156	SER	0	-0.035	-0.047	15.396	-0.242	-0.242	0.000	0.000	0.000	0.000
132	B	157	VAL	0	-0.006	0.004	16.045	-0.300	-0.300	0.000	0.000	0.000	0.000
133	B	158	ILE	0	-0.013	0.001	18.451	-0.619	-0.619	0.000	0.000	0.000	0.000
134	B	159	ARG	1	0.824	0.900	18.584	-15.684	-15.684	0.000	0.000	0.000	0.000
135	B	160	ALA	0	0.002	0.003	18.643	-0.415	-0.415	0.000	0.000	0.000	0.000
136	B	161	ARG	1	0.815	0.899	20.778	-12.136	-12.136	0.000	0.000	0.000	0.000
137	B	162	ASN	0	0.002	-0.009	23.487	-0.621	-0.621	0.000	0.000	0.000	0.000
138	B	163	PHE	0	0.028	0.024	23.010	-0.439	-0.439	0.000	0.000	0.000	0.000
139	B	164	PHE	0	0.011	-0.021	19.994	-0.364	-0.364	0.000	0.000	0.000	0.000
140	B	165	GLN	0	0.024	0.015	25.494	-0.415	-0.415	0.000	0.000	0.000	0.000
141	B	166	ASP	-1	-0.866	-0.919	28.402	10.021	10.021	0.000	0.000	0.000	0.000
142	B	167	VAL	0	-0.104	-0.066	25.933	-0.342	-0.342	0.000	0.000	0.000	0.000
143	B	168	ASN	0	-0.005	-0.003	28.592	-0.164	-0.164	0.000	0.000	0.000	0.000
144	B	169	ALA	0	0.052	0.040	30.886	-0.343	-0.343	0.000	0.000	0.000	0.000
145	B	170	ALA	0	-0.052	-0.015	32.486	-0.314	-0.314	0.000	0.000	0.000	0.000
146	B	171	LEU	0	-0.105	-0.047	30.164	-0.195	-0.195	0.000	0.000	0.000	0.000
147	B	172	GLY	0	-0.050	-0.020	34.355	-0.188	-0.188	0.000	0.000	0.000	0.000
148	B	173	VAL	0	-0.076	-0.044	32.287	-0.204	-0.204	0.000	0.000	0.000	0.000
149	B	174	LEU	0	0.010	-0.015	33.870	0.131	0.131	0.000	0.000	0.000	0.000
150	B	175	GLN	0	-0.036	-0.004	32.797	-0.183	-0.183	0.000	0.000	0.000	0.000
151	B	176	PRO	0	-0.012	-0.006	31.006	0.235	0.235	0.000	0.000	0.000	0.000
152	B	177	ILE	0	-0.036	-0.009	24.485	-0.023	-0.023	0.000	0.000	0.000	0.000
153	B	178	GLU	-1	-0.785	-0.828	26.353	10.680	10.680	0.000	0.000	0.000	0.000
154	B	179	MET	0	-0.058	-0.015	21.710	0.443	0.443	0.000	0.000	0.000	0.000
155	B	180	ILE	0	0.011	0.028	21.289	-0.367	-0.367	0.000	0.000	0.000	0.000
156	B	181	PRO	0	0.004	-0.023	19.397	0.640	0.640	0.000	0.000	0.000	0.000
157	B	182	GLU	-1	-0.864	-0.933	22.382	10.386	10.386	0.000	0.000	0.000	0.000
158	B	183	ARG	1	0.829	0.913	25.360	-10.065	-10.065	0.000	0.000	0.000	0.000
159	B	184	ALA	0	0.017	0.003	22.923	0.437	0.437	0.000	0.000	0.000	0.000
160	B	185	THR	0	-0.003	0.001	24.818	-0.305	-0.305	0.000	0.000	0.000	0.000
161	B	186	VAL	0	0.016	0.018	23.597	0.385	0.385	0.000	0.000	0.000	0.000
162	B	187	PHE	0	0.002	-0.016	25.898	-0.503	-0.503	0.000	0.000	0.000	0.000
163	B	188	VAL	0	0.007	0.006	27.070	0.311	0.311	0.000	0.000	0.000	0.000
164	B	189	ALA	0	0.040	0.011	29.543	-0.314	-0.314	0.000	0.000	0.000	0.000
165	B	190	PRO	0	0.004	0.031	31.153	0.225	0.225	0.000	0.000	0.000	0.000
166	B	191	ILE	0	0.003	-0.015	29.287	0.023	0.023	0.000	0.000	0.000	0.000
167	B	192	THR	0	0.022	0.016	33.120	-0.162	-0.162	0.000	0.000	0.000	0.000
168	B	193	CYS	0	-0.011	-0.039	31.418	0.248	0.248	0.000	0.000	0.000	0.000
169	B	194	LYS	1	0.900	0.955	32.941	-7.424	-7.424	0.000	0.000	0.000	0.000
170	B	195	PRO	0	0.059	0.024	33.195	-0.010	-0.010	0.000	0.000	0.000	0.000
171	B	196	TYR	0	0.056	0.022	25.617	0.124	0.124	0.000	0.000	0.000	0.000
172	B	197	TYR	0	-0.017	-0.004	31.059	-0.066	-0.066	0.000	0.000	0.000	0.000
173	B	198	VAL	0	-0.020	-0.024	33.088	0.009	0.009	0.000	0.000	0.000	0.000
174	B	199	GLN	0	-0.042	-0.027	30.762	-0.165	-0.165	0.000	0.000	0.000	0.000
175	B	200	ARG	1	0.789	0.883	22.373	-11.861	-11.861	0.000	0.000	0.000	0.000
176	B	201	TYR	0	0.002	0.008	27.025	0.070	0.070	0.000	0.000	0.000	0.000
177	B	202	LYS	1	0.910	0.958	32.371	-7.622	-7.622	0.000	0.000	0.000	0.000
178	B	203	ASN	0	-0.003	-0.029	34.515	-0.365	-0.365	0.000	0.000	0.000	0.000
179	B	204	PHE	0	-0.033	0.008	32.106	-0.125	-0.125	0.000	0.000	0.000	0.000
180	B	205	TRP	0	-0.026	-0.027	31.635	-0.322	-0.322	0.000	0.000	0.000	0.000
181	B	206	ARG	1	0.863	0.935	36.528	-7.288	-7.288	0.000	0.000	0.000	0.000
182	B	207	ASP	-1	-0.919	-0.979	39.261	6.951	6.951	0.000	0.000	0.000	0.000
183	B	208	VAL	0	0.006	0.013	37.375	0.191	0.191	0.000	0.000	0.000	0.000
184	B	209	ASP	-1	-0.927	-0.963	39.843	7.004	7.004	0.000	0.000	0.000	0.000
185	B	210	GLY	0	0.002	0.012	42.417	-0.159	-0.159	0.000	0.000	0.000	0.000
186	B	211	LEU	0	-0.086	-0.043	42.468	-0.166	-0.166	0.000	0.000	0.000	0.000
187	B	212	ASP	-1	-0.844	-0.906	42.257	7.214	7.214	0.000	0.000	0.000	0.000
188	B	213	PHE	0	-0.028	-0.014	37.477	-0.013	-0.013	0.000	0.000	0.000	0.000
189	B	214	SER	0	0.016	-0.009	38.398	0.217	0.217	0.000	0.000	0.000	0.000
190	B	215	ARG	1	0.891	0.930	38.482	-6.930	-6.930	0.000	0.000	0.000	0.000
191	B	216	TYR	0	0.001	0.005	35.200	0.049	0.049	0.000	0.000	0.000	0.000
192	B	217	GLY	0	0.102	0.048	33.918	0.222	0.222	0.000	0.000	0.000	0.000
193	B	218	ARG	1	0.905	0.953	33.910	-7.311	-7.311	0.000	0.000	0.000	0.000
194	B	219	ILE	0	-0.025	0.008	33.362	0.068	0.068	0.000	0.000	0.000	0.000
195	B	220	GLU	-1	-0.839	-0.925	28.545	10.240	10.240	0.000	0.000	0.000	0.000
196	B	221	TYR	0	-0.003	-0.003	29.868	0.368	0.368	0.000	0.000	0.000	0.000
197	B	222	GLU	-1	-0.908	-0.980	30.843	8.603	8.603	0.000	0.000	0.000	0.000
198	B	223	VAL	0	-0.088	-0.031	29.276	0.078	0.078	0.000	0.000	0.000	0.000
199	B	224	TYR	0	0.008	0.004	22.058	0.118	0.118	0.000	0.000	0.000	0.000
200	B	225	LEU	0	-0.042	-0.017	26.369	0.312	0.312	0.000	0.000	0.000	0.000
201	B	226	GLU	-1	-0.868	-0.933	25.071	11.336	11.336	0.000	0.000	0.000	0.000
202	B	227	GLN	0	-0.070	-0.032	27.335	-0.313	-0.313	0.000	0.000	0.000	0.000
203	B	228	ALA	0	-0.016	0.007	24.926	-0.216	-0.216	0.000	0.000	0.000	0.000
204	B	229	SER	0	-0.032	-0.032	23.061	0.307	0.307	0.000	0.000	0.000	0.000
205	B	230	PRO	0	-0.031	0.007	21.309	-0.113	-0.113	0.000	0.000	0.000	0.000
206	B	231	LEU	0	0.036	0.018	21.635	0.473	0.473	0.000	0.000	0.000	0.000
207	B	232	VAL	0	0.002	-0.002	16.360	-0.164	-0.164	0.000	0.000	0.000	0.000
208	B	233	GLU	-1	-0.824	-0.897	19.068	13.431	13.431	0.000	0.000	0.000	0.000
209	B	234	CYM	-1	-0.836	-0.866	20.664	13.458	13.458	0.000	0.000	0.000	0.000
210	B	235	LEU	0	-0.036	-0.020	22.272	-0.420	-0.420	0.000	0.000	0.000	0.000
211	B	236	PRO	0	-0.009	-0.015	25.963	-0.034	-0.034	0.000	0.000	0.000	0.000
212	B	237	PRO	0	0.067	0.020	28.493	-0.172	-0.172	0.000	0.000	0.000	0.000
213	B	238	LEU	0	0.002	0.011	30.489	-0.138	-0.138	0.000	0.000	0.000	0.000
214	B	239	CYS	0	-0.037	-0.005	30.374	-0.210	-0.210	0.000	0.000	0.000	0.000
215	B	240	LEU	0	-0.018	0.006	29.792	-0.048	-0.048	0.000	0.000	0.000	0.000
216	B	241	LEU	0	0.014	0.005	33.193	-0.224	-0.224	0.000	0.000	0.000	0.000
217	B	242	HIS	0	0.037	0.004	35.004	-0.096	-0.096	0.000	0.000	0.000	0.000
218	B	243	GLU	-1	-0.953	-0.956	33.925	8.451	8.451	0.000	0.000	0.000	0.000
219	B	244	GLY	0	-0.028	-0.019	31.509	0.320	0.320	0.000	0.000	0.000	0.000
220	B	245	LEU	0	-0.041	-0.018	32.253	-0.189	-0.189	0.000	0.000	0.000	0.000
221	B	246	SER	0	-0.060	-0.041	30.654	0.380	0.380	0.000	0.000	0.000	0.000
222	B	247	LEU	0	-0.022	-0.007	28.053	-0.262	-0.262	0.000	0.000	0.000	0.000
223	B	248	ILE	0	0.027	0.000	26.696	-0.116	-0.116	0.000	0.000	0.000	0.000
224	B	249	GLU	-1	-0.832	-0.890	28.209	9.455	9.455	0.000	0.000	0.000	0.000
225	B	250	LEU	0	-0.034	-0.015	23.767	-0.111	-0.111	0.000	0.000	0.000	0.000
226	B	251	ASN	0	0.018	0.005	27.432	0.252	0.252	0.000	0.000	0.000	0.000
227	B	252	LEU	0	0.054	0.010	21.723	-0.007	-0.007	0.000	0.000	0.000	0.000
228	B	253	SER	0	-0.012	0.014	25.211	0.163	0.163	0.000	0.000	0.000	0.000
229	B	254	THR	0	-0.031	-0.036	27.598	0.064	0.064	0.000	0.000	0.000	0.000
230	B	255	VAL	0	-0.020	0.018	24.676	-0.165	-0.165	0.000	0.000	0.000	0.000
231	B	256	GLN	0	0.073	0.032	26.511	0.637	0.637	0.000	0.000	0.000	0.000
232	B	257	GLU	-1	-0.798	-0.916	23.427	13.289	13.289	0.000	0.000	0.000	0.000
233	B	258	GLU	-1	-0.905	-0.955	25.763	10.619	10.619	0.000	0.000	0.000	0.000
234	B	259	VAL	0	-0.031	-0.015	27.178	-0.173	-0.173	0.000	0.000	0.000	0.000
235	B	260	LEU	0	-0.014	-0.009	21.935	0.010	0.010	0.000	0.000	0.000	0.000
236	B	261	THR	0	-0.038	-0.009	24.965	0.175	0.175	0.000	0.000	0.000	0.000
237	B	262	SER	0	-0.005	-0.016	26.873	0.192	0.192	0.000	0.000	0.000	0.000
238	B	263	LEU	0	-0.015	0.022	24.449	-0.272	-0.272	0.000	0.000	0.000	0.000
239	B	264	HIS	0	-0.022	-0.011	28.556	0.012	0.012	0.000	0.000	0.000	0.000
240	B	265	ASN	0	0.040	0.017	31.381	-0.257	-0.257	0.000	0.000	0.000	0.000
241	B	266	THR	0	-0.012	-0.004	33.974	0.007	0.007	0.000	0.000	0.000	0.000
242	B	267	VAL	0	-0.031	0.000	33.917	-0.082	-0.082	0.000	0.000	0.000	0.000
243	B	268	HIS	0	0.004	-0.014	36.766	-0.080	-0.080	0.000	0.000	0.000	0.000
244	B	269	PHE	0	-0.013	-0.019	33.345	0.012	0.012	0.000	0.000	0.000	0.000
245	B	270	ASP	-1	-0.812	-0.919	39.413	6.609	6.609	0.000	0.000	0.000	0.000
246	B	271	LEU	0	-0.042	-0.036	38.971	0.083	0.083	0.000	0.000	0.000	0.000
247	B	272	LYS	1	0.848	0.950	42.475	-6.255	-6.255	0.000	0.000	0.000	0.000
248	B	273	GLU	-1	-0.931	-0.964	44.134	6.336	6.336	0.000	0.000	0.000	0.000
249	B	274	SER	0	-0.042	-0.005	39.170	0.124	0.124	0.000	0.000	0.000	0.000
250	B	275	ALA	0	0.032	-0.003	39.956	-0.089	-0.089	0.000	0.000	0.000	0.000
251	B	276	GLU	-1	-0.878	-0.956	35.086	8.070	8.070	0.000	0.000	0.000	0.000
252	B	277	PHE	0	0.015	0.020	38.385	0.027	0.027	0.000	0.000	0.000	0.000
253	B	278	GLN	0	0.026	0.013	40.676	-0.211	-0.211	0.000	0.000	0.000	0.000
254	B	279	GLN	0	-0.071	-0.021	38.646	-0.120	-0.120	0.000	0.000	0.000	0.000
255	B	280	HIS	0	0.004	-0.006	36.354	-0.203	-0.203	0.000	0.000	0.000	0.000
256	B	281	ALA	0	-0.017	-0.002	41.724	-0.119	-0.119	0.000	0.000	0.000	0.000
257	B	282	ARG	1	0.826	0.888	45.119	-6.596	-6.596	0.000	0.000	0.000	0.000
258	B	283	GLU	-1	-0.983	-0.981	41.439	7.065	7.065	0.000	0.000	0.000	0.000
259	B	284	ALA	0	-0.036	-0.001	45.126	-0.014	-0.014	0.000	0.000	0.000	0.000
260	B	285	GLY	0	0.000	0.007	46.525	-0.093	-0.093	0.000	0.000	0.000	0.000
261	B	286	SER	0	-0.089	-0.064	50.139	0.034	0.034	0.000	0.000	0.000	0.000
262	B	287	GLU	-1	-0.908	-0.949	52.793	5.695	5.695	0.000	0.000	0.000	0.000
263	B	288	GLY	0	-0.026	0.006	48.751	0.023	0.023	0.000	0.000	0.000	0.000
264	B	289	ARG	1	0.898	0.969	46.352	-6.421	-6.421	0.000	0.000	0.000	0.000
265	B	290	VAL	0	0.028	0.027	40.573	0.088	0.088	0.000	0.000	0.000	0.000
266	B	291	SER	0	0.009	-0.014	39.625	-0.057	-0.057	0.000	0.000	0.000	0.000
267	B	292	VAL	0	-0.039	-0.023	35.840	0.132	0.132	0.000	0.000	0.000	0.000
268	B	293	ASP	-1	-0.817	-0.908	33.724	8.280	8.280	0.000	0.000	0.000	0.000
269	B	294	GLY	0	-0.004	-0.013	31.646	0.156	0.156	0.000	0.000	0.000	0.000
270	B	295	PHE	0	0.019	0.016	30.253	-0.244	-0.244	0.000	0.000	0.000	0.000
271	B	296	THR	0	-0.032	0.002	25.642	0.382	0.382	0.000	0.000	0.000	0.000
272	B	297	VAL	0	0.040	0.002	23.715	-0.284	-0.284	0.000	0.000	0.000	0.000
273	B	298	TRP	0	0.013	0.000	22.543	0.477	0.477	0.000	0.000	0.000	0.000
274	B	299	PHE	0	-0.002	0.001	17.048	-0.342	-0.342	0.000	0.000	0.000	0.000
275	B	300	ASP	-1	-0.782	-0.860	22.518	11.368	11.368	0.000	0.000	0.000	0.000
276	B	301	VAL	0	-0.008	-0.022	20.162	0.040	0.040	0.000	0.000	0.000	0.000
277	B	302	SER	0	-0.024	-0.016	23.274	-0.005	-0.005	0.000	0.000	0.000	0.000
278	B	303	TYR	0	-0.005	-0.076	24.763	0.254	0.254	0.000	0.000	0.000	0.000
279	B	304	GLY	0	0.009	0.031	26.535	-0.004	-0.004	0.000	0.000	0.000	0.000
280	B	305	ALA	0	-0.079	-0.042	29.909	-0.145	-0.145	0.000	0.000	0.000	0.000
281	B	306	HIS	0	-0.038	-0.018	25.938	-0.137	-0.137	0.000	0.000	0.000	0.000
282	B	307	THR	0	0.016	-0.017	25.519	-0.039	-0.039	0.000	0.000	0.000	0.000
283	B	308	LEU	0	-0.060	-0.002	17.772	0.052	0.052	0.000	0.000	0.000	0.000
284	B	309	SER	0	-0.011	-0.021	22.522	-0.063	-0.063	0.000	0.000	0.000	0.000
285	B	310	THR	0	-0.031	-0.022	18.600	0.279	0.279	0.000	0.000	0.000	0.000
286	B	311	SER	0	0.012	0.018	21.671	-0.090	-0.090	0.000	0.000	0.000	0.000
287	B	312	PRO	0	0.067	0.028	24.597	0.150	0.150	0.000	0.000	0.000	0.000
288	B	313	ARG	1	0.887	0.948	26.044	-9.211	-9.211	0.000	0.000	0.000	0.000
289	B	314	SER	0	-0.041	-0.021	23.858	-0.366	-0.366	0.000	0.000	0.000	0.000
290	B	315	PRO	0	-0.044	-0.028	21.945	0.103	0.103	0.000	0.000	0.000	0.000
291	B	316	SER	0	-0.026	-0.036	19.284	0.479	0.479	0.000	0.000	0.000	0.000
292	B	317	THR	0	0.044	0.021	16.152	0.510	0.510	0.000	0.000	0.000	0.000
293	B	318	HIS	0	-0.008	-0.017	10.119	0.486	0.486	0.000	0.000	0.000	0.000
294	B	319	TRP	0	-0.042	-0.025	13.188	0.060	0.060	0.000	0.000	0.000	0.000
295	B	320	LYS	1	0.899	0.961	15.523	-16.482	-16.482	0.000	0.000	0.000	0.000
296	B	321	GLN	0	0.032	0.015	18.682	-0.499	-0.499	0.000	0.000	0.000	0.000
297	B	322	THR	0	-0.006	-0.001	20.003	0.528	0.528	0.000	0.000	0.000	0.000
298	B	323	THR	0	0.002	-0.005	22.093	-0.539	-0.539	0.000	0.000	0.000	0.000
299	B	324	ILE	0	0.001	0.010	24.888	0.266	0.266	0.000	0.000	0.000	0.000
300	B	325	LEU	0	-0.027	-0.017	27.585	-0.366	-0.366	0.000	0.000	0.000	0.000
301	B	326	LEU	0	0.033	0.016	30.454	-0.014	-0.014	0.000	0.000	0.000	0.000
302	B	327	PRO	0	0.060	0.022	33.531	0.124	0.124	0.000	0.000	0.000	0.000
303	B	328	ARG	1	0.851	0.907	34.890	-7.948	-7.948	0.000	0.000	0.000	0.000
304	B	329	GLU	-1	-0.830	-0.904	36.175	7.550	7.550	0.000	0.000	0.000	0.000
305	B	330	ALA	0	0.019	0.009	37.956	-0.158	-0.158	0.000	0.000	0.000	0.000
306	B	331	ARG	1	0.854	0.918	32.803	-9.100	-9.100	0.000	0.000	0.000	0.000
307	B	332	ASN	0	-0.066	-0.030	37.578	-0.073	-0.073	0.000	0.000	0.000	0.000
308	B	333	GLU	-1	-0.960	-0.981	40.256	6.711	6.711	0.000	0.000	0.000	0.000
309	B	334	GLU	-1	-0.933	-0.967	41.328	6.951	6.951	0.000	0.000	0.000	0.000
310	B	335	LEU	0	-0.022	0.002	41.995	-0.108	-0.108	0.000	0.000	0.000	0.000
311	B	336	VAL	0	-0.013	0.011	39.431	-0.093	-0.093	0.000	0.000	0.000	0.000
312	B	337	SER	0	-0.003	-0.023	40.967	0.114	0.114	0.000	0.000	0.000	0.000
313	B	338	PHE	0	-0.063	-0.030	41.079	-0.094	-0.094	0.000	0.000	0.000	0.000
314	B	339	PRO	0	-0.015	0.011	45.479	0.024	0.024	0.000	0.000	0.000	0.000
315	B	340	VAL	0	0.086	0.039	47.179	0.118	0.118	0.000	0.000	0.000	0.000
316	B	341	GLU	-1	-0.922	-0.980	47.829	6.005	6.005	0.000	0.000	0.000	0.000
317	B	342	GLY	0	-0.001	0.005	45.391	0.041	0.041	0.000	0.000	0.000	0.000
318	B	343	GLY	0	0.001	-0.022	45.544	-0.110	-0.110	0.000	0.000	0.000	0.000
319	B	344	GLU	-1	-0.928	-0.959	43.499	6.556	6.556	0.000	0.000	0.000	0.000
320	B	345	LEU	0	-0.013	-0.005	37.236	-0.027	-0.027	0.000	0.000	0.000	0.000
321	B	346	GLY	0	0.039	0.029	39.413	0.106	0.106	0.000	0.000	0.000	0.000
322	B	347	VAL	0	-0.058	-0.034	33.931	-0.016	-0.016	0.000	0.000	0.000	0.000
323	B	348	GLU	-1	-0.843	-0.908	34.859	8.217	8.217	0.000	0.000	0.000	0.000
324	B	349	MET	0	-0.034	-0.015	28.521	0.181	0.181	0.000	0.000	0.000	0.000
325	B	350	HIS	0	0.002	-0.009	29.777	0.158	0.158	0.000	0.000	0.000	0.000
326	B	351	ILE	0	-0.006	0.005	23.463	0.273	0.273	0.000	0.000	0.000	0.000
327	B	352	SER	0	0.040	0.002	25.643	0.021	0.021	0.000	0.000	0.000	0.000
328	B	353	ALA	0	-0.016	0.009	22.633	0.406	0.406	0.000	0.000	0.000	0.000
329	B	354	SER	0	-0.035	-0.027	20.997	-0.309	-0.309	0.000	0.000	0.000	0.000
330	B	355	ASP	-1	-0.820	-0.907	19.829	15.384	15.384	0.000	0.000	0.000	0.000
331	B	356	LYS	1	0.930	0.941	23.140	-11.447	-11.447	0.000	0.000	0.000	0.000
332	B	357	THR	0	-0.101	-0.053	17.988	0.187	0.187	0.000	0.000	0.000	0.000
333	B	358	LEU	0	-0.014	-0.006	19.604	0.311	0.311	0.000	0.000	0.000	0.000
334	B	359	ARG	1	0.978	0.992	12.221	-21.293	-21.293	0.000	0.000	0.000	0.000
335	B	360	PHE	0	-0.032	0.005	13.405	0.874	0.874	0.000	0.000	0.000	0.000
336	B	361	TYR	0	-0.046	-0.038	18.152	-0.510	-0.510	0.000	0.000	0.000	0.000
337	B	362	THR	0	0.003	0.017	20.663	0.483	0.483	0.000	0.000	0.000	0.000
338	B	363	ILE	0	-0.007	-0.015	22.867	-0.157	-0.157	0.000	0.000	0.000	0.000
339	B	364	GLU	-1	-0.934	-0.961	25.743	10.008	10.008	0.000	0.000	0.000	0.000
340	B	365	LEU	0	-0.032	-0.021	29.447	-0.015	-0.015	0.000	0.000	0.000	0.000
341	B	366	GLU	-1	-0.910	-0.950	32.351	7.753	7.753	0.000	0.000	0.000	0.000
342	B	367	LEU	0	-0.020	-0.010	36.104	0.000	0.000	0.000	0.000	0.000	0.000
343	B	368	LYS	1	0.816	0.913	38.526	-7.923	-7.923	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:26:ASP)