FMO DATABASE

FMODB ID: 1746Z

Calculation Name: 2ZIW-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZIW

Chain ID: B

ChEMBL ID:

UniProt ID: Q96AY2

Base Structure: X-ray

Registration Date: 2023-06-21

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	233
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2396866.735685
FMO2-HF: Nuclear repulsion	2304755.773828
FMO2-HF: Total energy	-92110.961857
FMO2-MP2: Total energy	-92377.612082

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:250:LYS)

Summations of interaction energy for fragment #1(B:250:LYS)

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.
-189.34	-189.138	27.234	-10.41	-17.025	-0.074

Interaction energy analysis for fragmet #1(B:250:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.892 / q_NPA : 0.918

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	252	ILE	0	0.010	0.033	3.662	4.098	6.834	-0.021	-1.190	-1.525	0.000
4	B	253	ILE	0	-0.022	-0.031	5.729	-4.634	-4.634	0.000	0.000	0.000	0.000
5	B	254	VAL	0	0.011	0.012	5.755	-0.486	-0.486	0.000	0.000	0.000	0.000
6	B	255	VAL	0	-0.031	-0.007	8.131	0.504	0.504	0.000	0.000	0.000	0.000
7	B	256	LEU	0	0.033	0.007	9.422	-0.085	-0.085	0.000	0.000	0.000	0.000
8	B	257	ASP	-1	-0.722	-0.899	12.819	-15.155	-15.155	0.000	0.000	0.000	0.000
9	B	258	PRO	0	-0.002	0.001	16.472	-0.151	-0.151	0.000	0.000	0.000	0.000
10	B	259	VAL	0	0.012	0.005	18.862	0.011	0.011	0.000	0.000	0.000	0.000
11	B	260	LEU	0	0.000	0.000	12.574	0.206	0.206	0.000	0.000	0.000	0.000
12	B	261	LEU	0	-0.031	-0.024	13.106	-0.237	-0.237	0.000	0.000	0.000	0.000
13	B	262	GLN	0	-0.094	-0.028	16.625	0.256	0.256	0.000	0.000	0.000	0.000
14	B	263	MET	0	-0.017	0.005	17.295	1.096	1.096	0.000	0.000	0.000	0.000
15	B	264	GLU	-1	-0.946	-0.979	19.445	-13.567	-13.567	0.000	0.000	0.000	0.000
16	B	265	GLY	0	0.040	0.031	17.150	0.067	0.067	0.000	0.000	0.000	0.000
17	B	266	GLY	0	-0.040	-0.015	14.991	-1.593	-1.593	0.000	0.000	0.000	0.000
18	B	267	GLY	0	0.020	0.004	14.147	-1.267	-1.267	0.000	0.000	0.000	0.000
19	B	268	GLN	0	-0.017	-0.020	13.703	-1.046	-1.046	0.000	0.000	0.000	0.000
20	B	269	LEU	0	0.013	0.005	9.261	-1.948	-1.948	0.000	0.000	0.000	0.000
21	B	270	LEU	0	0.031	0.016	9.327	-3.627	-3.627	0.000	0.000	0.000	0.000
22	B	271	GLY	0	0.004	0.004	9.796	-1.933	-1.933	0.000	0.000	0.000	0.000
23	B	272	ALA	0	-0.030	-0.018	7.792	-1.266	-1.266	0.000	0.000	0.000	0.000
24	B	273	LEU	0	0.013	-0.021	4.839	-6.010	-6.010	0.000	0.000	0.000	0.000
25	B	274	GLN	0	0.044	0.014	5.355	-5.371	-5.371	0.000	0.000	0.000	0.000
26	B	275	THR	0	-0.077	0.004	5.947	0.555	0.555	0.000	0.000	0.000	0.000
27	B	276	MET	0	-0.120	-0.047	2.399	-16.960	-24.588	15.887	-3.773	-4.486	-0.034
28	B	277	GLU	-1	-0.822	-0.903	2.024	-52.867	-51.449	2.239	-1.296	-2.361	-0.006
29	B	278	CYS	0	-0.128	-0.066	2.997	-9.744	-8.577	2.039	-1.020	-2.185	-0.013
30	B	279	ARG	1	0.952	0.994	4.158	34.296	34.428	0.000	-0.037	-0.096	0.000
31	B	280	CYS	0	-0.038	-0.018	7.517	1.372	1.372	0.000	0.000	0.000	0.000
32	B	281	VAL	0	0.004	0.023	9.306	2.262	2.262	0.000	0.000	0.000	0.000
33	B	282	ILE	0	0.003	0.004	12.670	-0.601	-0.601	0.000	0.000	0.000	0.000
34	B	283	GLU	-1	-0.876	-0.928	15.375	-17.519	-17.519	0.000	0.000	0.000	0.000
35	B	284	ALA	0	0.012	0.007	17.797	-0.290	-0.290	0.000	0.000	0.000	0.000
36	B	285	GLN	0	0.002	-0.002	14.914	-1.326	-1.326	0.000	0.000	0.000	0.000
37	B	286	ALA	0	-0.025	-0.009	19.093	0.667	0.667	0.000	0.000	0.000	0.000
38	B	287	VAL	0	-0.033	-0.011	19.072	0.850	0.850	0.000	0.000	0.000	0.000
39	B	288	PRO	0	0.027	0.000	19.483	-0.759	-0.759	0.000	0.000	0.000	0.000
40	B	289	CYS	0	-0.029	-0.014	17.602	-0.073	-0.073	0.000	0.000	0.000	0.000
41	B	290	SER	0	0.016	0.001	15.433	-0.448	-0.448	0.000	0.000	0.000	0.000
42	B	291	VAL	0	-0.003	0.014	8.877	-0.075	-0.075	0.000	0.000	0.000	0.000
43	B	292	THR	0	0.014	0.008	11.743	-0.216	-0.216	0.000	0.000	0.000	0.000
44	B	293	TRP	0	0.017	-0.017	5.674	-1.080	-1.080	0.000	0.000	0.000	0.000
45	B	294	ARG	1	0.831	0.868	8.747	20.763	20.763	0.000	0.000	0.000	0.000
46	B	307	VAL	0	-0.025	-0.045	7.649	-0.334	-0.334	0.000	0.000	0.000	0.000
47	B	308	GLU	-1	-0.869	-0.932	8.553	-19.500	-19.500	0.000	0.000	0.000	0.000
48	B	309	GLU	-1	-1.013	-0.963	10.226	-21.271	-21.271	0.000	0.000	0.000	0.000
49	B	310	PRO	0	-0.020	-0.003	9.109	1.153	1.153	0.000	0.000	0.000	0.000
50	B	311	THR	0	0.023	-0.058	12.090	0.585	0.585	0.000	0.000	0.000	0.000
51	B	312	VAL	0	-0.053	-0.006	11.252	-1.196	-1.196	0.000	0.000	0.000	0.000
52	B	313	LEU	0	-0.020	0.015	13.608	0.087	0.087	0.000	0.000	0.000	0.000
53	B	314	VAL	0	-0.015	0.025	10.634	1.129	1.129	0.000	0.000	0.000	0.000
54	B	315	LEU	0	-0.027	-0.020	13.884	0.481	0.481	0.000	0.000	0.000	0.000
55	B	316	LEU	0	0.044	0.012	13.966	-0.193	-0.193	0.000	0.000	0.000	0.000
56	B	317	ARG	1	0.905	0.973	17.759	12.610	12.610	0.000	0.000	0.000	0.000
57	B	318	ALA	0	0.072	0.034	21.074	-0.287	-0.287	0.000	0.000	0.000	0.000
58	B	319	GLU	-1	-0.879	-0.923	23.182	-11.106	-11.106	0.000	0.000	0.000	0.000
59	B	349	ASP	-1	-0.868	-0.949	26.090	-10.938	-10.938	0.000	0.000	0.000	0.000
60	B	350	ILE	0	0.054	0.027	26.153	-0.425	-0.425	0.000	0.000	0.000	0.000
61	B	351	THR	0	0.012	0.006	27.238	-0.247	-0.247	0.000	0.000	0.000	0.000
62	B	352	ALA	0	0.062	0.036	21.785	-0.159	-0.159	0.000	0.000	0.000	0.000
63	B	353	LYS	1	0.909	0.984	22.577	12.465	12.465	0.000	0.000	0.000	0.000
64	B	354	THR	0	-0.141	-0.095	24.299	0.144	0.144	0.000	0.000	0.000	0.000
65	B	355	ALA	0	-0.020	-0.026	24.250	0.012	0.012	0.000	0.000	0.000	0.000
66	B	356	GLY	0	0.039	0.043	21.100	-0.138	-0.138	0.000	0.000	0.000	0.000
67	B	357	LYS	1	0.920	0.979	21.569	11.399	11.399	0.000	0.000	0.000	0.000
68	B	358	ALA	0	-0.041	-0.040	20.866	-0.166	-0.166	0.000	0.000	0.000	0.000
69	B	359	LEU	0	0.042	0.008	18.182	-0.545	-0.545	0.000	0.000	0.000	0.000
70	B	360	SER	0	-0.003	0.019	18.253	-0.955	-0.955	0.000	0.000	0.000	0.000
71	B	361	LEU	0	0.015	0.011	15.317	-0.771	-0.771	0.000	0.000	0.000	0.000
72	B	362	VAL	0	0.006	-0.003	16.410	-1.088	-1.088	0.000	0.000	0.000	0.000
73	B	363	ILE	0	-0.003	-0.002	13.913	0.535	0.535	0.000	0.000	0.000	0.000
74	B	364	VAL	0	-0.058	-0.046	16.506	-0.357	-0.357	0.000	0.000	0.000	0.000
75	B	365	ASP	-1	-0.787	-0.901	14.689	-20.592	-20.592	0.000	0.000	0.000	0.000
76	B	366	GLN	0	-0.066	-0.034	16.976	0.515	0.515	0.000	0.000	0.000	0.000
77	B	367	GLU	-1	-0.678	-0.845	17.136	-18.019	-18.019	0.000	0.000	0.000	0.000
78	B	368	LYS	1	0.784	0.870	19.969	13.112	13.112	0.000	0.000	0.000	0.000
79	B	404	SER	0	0.010	-0.011	35.131	-0.122	-0.122	0.000	0.000	0.000	0.000
80	B	405	ARG	1	0.859	0.930	27.853	10.742	10.742	0.000	0.000	0.000	0.000
81	B	406	VAL	0	0.012	-0.007	31.501	-0.268	-0.268	0.000	0.000	0.000	0.000
82	B	407	ASP	-1	-0.830	-0.912	33.197	-9.137	-9.137	0.000	0.000	0.000	0.000
83	B	408	ALA	0	-0.058	-0.032	28.358	-0.202	-0.202	0.000	0.000	0.000	0.000
84	B	409	GLU	-1	-0.834	-0.911	29.065	-10.618	-10.618	0.000	0.000	0.000	0.000
85	B	410	GLU	-1	-0.913	-0.961	30.102	-8.991	-8.991	0.000	0.000	0.000	0.000
86	B	411	ALA	0	0.041	0.035	29.764	-0.043	-0.043	0.000	0.000	0.000	0.000
87	B	412	LEU	0	0.001	0.002	24.516	-0.224	-0.224	0.000	0.000	0.000	0.000
88	B	413	VAL	0	-0.033	-0.022	27.519	-0.206	-0.206	0.000	0.000	0.000	0.000
89	B	414	ASP	-1	-0.925	-0.982	29.739	-9.629	-9.629	0.000	0.000	0.000	0.000
90	B	415	LEU	0	-0.039	-0.014	24.008	-0.058	-0.058	0.000	0.000	0.000	0.000
91	B	416	GLN	0	-0.053	-0.037	25.416	-0.208	-0.208	0.000	0.000	0.000	0.000
92	B	417	LEU	0	-0.082	-0.028	26.845	0.035	0.035	0.000	0.000	0.000	0.000
93	B	418	HIS	0	-0.076	-0.024	29.398	0.517	0.517	0.000	0.000	0.000	0.000
94	B	419	THR	0	-0.047	-0.033	24.648	0.040	0.040	0.000	0.000	0.000	0.000
95	B	420	GLU	-1	-0.929	-0.973	22.124	-12.513	-12.513	0.000	0.000	0.000	0.000
96	B	421	ALA	0	-0.043	-0.011	20.976	-0.781	-0.781	0.000	0.000	0.000	0.000
97	B	422	GLN	0	-0.002	0.009	17.066	0.321	0.321	0.000	0.000	0.000	0.000
98	B	423	ALA	0	-0.011	-0.027	19.601	-0.126	-0.126	0.000	0.000	0.000	0.000
99	B	424	GLN	0	-0.032	0.022	14.814	1.750	1.750	0.000	0.000	0.000	0.000
100	B	425	ILE	0	-0.012	-0.019	19.489	0.059	0.059	0.000	0.000	0.000	0.000
101	B	426	VAL	0	0.004	0.026	15.868	-0.161	-0.161	0.000	0.000	0.000	0.000
102	B	427	GLN	0	-0.001	-0.026	19.102	0.867	0.867	0.000	0.000	0.000	0.000
103	B	428	SER	0	-0.071	-0.023	17.844	0.138	0.138	0.000	0.000	0.000	0.000
104	B	429	TRP	0	0.059	0.066	15.931	-0.247	-0.247	0.000	0.000	0.000	0.000
105	B	430	LYS	1	0.872	0.914	13.297	20.605	20.605	0.000	0.000	0.000	0.000
106	B	431	GLU	-1	-0.849	-0.941	13.142	-18.849	-18.849	0.000	0.000	0.000	0.000
107	B	432	LEU	0	0.071	0.047	12.127	-2.171	-2.171	0.000	0.000	0.000	0.000
108	B	433	ALA	0	-0.027	0.022	10.033	-2.620	-2.620	0.000	0.000	0.000	0.000
109	B	434	ASP	-1	-0.882	-0.950	8.451	-30.979	-30.979	0.000	0.000	0.000	0.000
110	B	435	PHE	0	-0.047	-0.018	8.375	-3.709	-3.709	0.000	0.000	0.000	0.000
111	B	436	THR	0	0.028	-0.026	7.050	-1.876	-1.876	0.000	0.000	0.000	0.000
112	B	437	CYS	0	-0.074	-0.022	4.241	-7.467	-7.354	-0.001	-0.009	-0.103	0.000
113	B	438	ALA	0	-0.017	-0.013	3.610	-15.720	-15.264	0.005	-0.248	-0.214	-0.002
114	B	439	PHE	0	-0.006	-0.007	5.926	-1.244	-1.244	0.000	0.000	0.000	0.000
115	B	440	THR	0	-0.005	-0.019	2.286	-0.669	0.062	1.057	-0.468	-1.320	-0.007
116	B	441	LYS	1	0.814	0.908	1.634	46.405	45.748	5.763	-1.861	-3.244	-0.008
117	B	442	ALA	0	0.035	0.025	3.592	5.542	6.064	0.014	-0.139	-0.396	-0.002
118	B	443	VAL	0	-0.004	0.007	6.394	2.940	2.940	0.000	0.000	0.000	0.000
119	B	444	ALA	0	-0.056	-0.024	2.871	1.885	2.595	0.253	-0.298	-0.665	-0.002
120	B	445	GLU	-1	-0.971	-0.983	4.339	-38.351	-38.023	-0.001	-0.040	-0.287	0.000
121	B	446	ALA	0	-0.023	0.022	6.543	3.344	3.344	0.000	0.000	0.000	0.000
122	B	447	PRO	0	-0.220	0.029	9.677	0.440	0.440	0.000	0.000	0.000	0.000
123	B	448	PHE	0	0.259	0.097	3.725	0.882	1.056	0.000	-0.031	-0.143	0.000
124	B	449	LYS	1	0.938	0.839	8.855	16.321	16.321	0.000	0.000	0.000	0.000
125	B	450	LYS	1	0.861	0.920	13.098	15.708	15.708	0.000	0.000	0.000	0.000
126	B	451	LEU	0	0.086	0.051	14.748	0.520	0.520	0.000	0.000	0.000	0.000
127	B	452	ARG	1	0.876	0.938	17.856	11.513	11.513	0.000	0.000	0.000	0.000
128	B	453	ASP	-1	-0.906	-0.953	20.992	-11.399	-11.399	0.000	0.000	0.000	0.000
129	B	454	GLU	-1	-0.889	-0.925	20.108	-13.853	-13.853	0.000	0.000	0.000	0.000
130	B	455	THR	0	-0.013	-0.012	23.608	0.402	0.402	0.000	0.000	0.000	0.000
131	B	456	THR	0	0.053	-0.001	24.758	-0.326	-0.326	0.000	0.000	0.000	0.000
132	B	457	PHE	0	-0.007	-0.001	25.974	-0.116	-0.116	0.000	0.000	0.000	0.000
133	B	458	SER	0	0.038	0.003	22.076	0.013	0.013	0.000	0.000	0.000	0.000
134	B	459	PHE	0	0.054	0.036	19.255	-0.073	-0.073	0.000	0.000	0.000	0.000
135	B	460	CYS	0	-0.101	-0.040	20.847	-0.231	-0.231	0.000	0.000	0.000	0.000
136	B	461	LEU	0	-0.076	-0.040	20.728	0.052	0.052	0.000	0.000	0.000	0.000
137	B	462	GLU	-1	-0.923	-0.941	16.611	-16.214	-16.214	0.000	0.000	0.000	0.000
138	B	463	SER	0	-0.067	-0.049	15.104	0.259	0.259	0.000	0.000	0.000	0.000
139	B	464	ASP	-1	-0.819	-0.884	16.225	-16.489	-16.489	0.000	0.000	0.000	0.000
140	B	465	TRP	0	-0.010	-0.036	11.230	-0.385	-0.385	0.000	0.000	0.000	0.000
141	B	466	ALA	0	-0.060	-0.023	16.934	0.258	0.258	0.000	0.000	0.000	0.000
142	B	467	GLY	0	0.013	0.018	18.171	0.280	0.280	0.000	0.000	0.000	0.000
143	B	468	GLY	0	0.009	-0.001	18.775	0.760	0.760	0.000	0.000	0.000	0.000
144	B	469	VAL	0	-0.074	-0.041	21.453	-0.307	-0.307	0.000	0.000	0.000	0.000
145	B	470	LYS	1	0.959	0.976	19.761	14.142	14.142	0.000	0.000	0.000	0.000
146	B	471	VAL	0	-0.007	-0.007	24.394	0.303	0.303	0.000	0.000	0.000	0.000
147	B	472	ASP	-1	-0.778	-0.858	27.609	-9.395	-9.395	0.000	0.000	0.000	0.000
148	B	473	LEU	0	0.058	0.004	29.460	0.135	0.135	0.000	0.000	0.000	0.000
149	B	474	ALA	0	-0.059	-0.012	31.816	0.216	0.216	0.000	0.000	0.000	0.000
150	B	475	GLY	0	0.037	0.023	32.230	0.218	0.218	0.000	0.000	0.000	0.000
151	B	476	ARG	1	0.873	0.912	32.329	8.693	8.693	0.000	0.000	0.000	0.000
152	B	477	GLY	0	0.061	0.018	29.696	-0.303	-0.303	0.000	0.000	0.000	0.000
153	B	478	LEU	0	0.029	0.008	30.063	-0.208	-0.208	0.000	0.000	0.000	0.000
154	B	479	ALA	0	-0.001	0.011	31.777	-0.013	-0.013	0.000	0.000	0.000	0.000
155	B	480	LEU	0	-0.027	-0.014	26.872	0.018	0.018	0.000	0.000	0.000	0.000
156	B	481	VAL	0	0.017	0.003	27.110	-0.227	-0.227	0.000	0.000	0.000	0.000
157	B	482	TRP	0	-0.020	-0.019	29.342	-0.115	-0.115	0.000	0.000	0.000	0.000
158	B	483	ARG	1	0.938	0.933	28.365	10.317	10.317	0.000	0.000	0.000	0.000
159	B	484	ARG	1	0.902	0.935	22.343	12.574	12.574	0.000	0.000	0.000	0.000
160	B	485	GLN	0	-0.001	0.015	28.744	0.061	0.061	0.000	0.000	0.000	0.000
161	B	486	ILE	0	0.028	0.024	30.288	0.025	0.025	0.000	0.000	0.000	0.000
162	B	487	GLN	0	0.010	0.006	28.764	0.089	0.089	0.000	0.000	0.000	0.000
163	B	488	GLN	0	-0.028	0.002	25.679	-0.413	-0.413	0.000	0.000	0.000	0.000
164	B	489	LEU	0	-0.005	0.018	29.049	0.032	0.032	0.000	0.000	0.000	0.000
165	B	490	ASN	0	0.053	0.016	30.722	-0.247	-0.247	0.000	0.000	0.000	0.000
166	B	491	ARG	1	0.911	0.948	32.583	8.884	8.884	0.000	0.000	0.000	0.000
167	B	492	VAL	0	0.020	0.043	33.090	0.254	0.254	0.000	0.000	0.000	0.000
168	B	493	SER	0	0.042	0.023	32.049	-0.304	-0.304	0.000	0.000	0.000	0.000
169	B	494	LEU	0	0.020	-0.001	30.257	0.075	0.075	0.000	0.000	0.000	0.000
170	B	495	GLU	-1	-0.897	-0.969	32.233	-8.460	-8.460	0.000	0.000	0.000	0.000
171	B	496	MET	0	-0.043	-0.020	35.801	0.172	0.172	0.000	0.000	0.000	0.000
172	B	497	ALA	0	0.062	0.031	33.729	0.189	0.189	0.000	0.000	0.000	0.000
173	B	498	SER	0	-0.055	-0.013	35.031	0.123	0.123	0.000	0.000	0.000	0.000
174	B	499	ALA	0	0.010	-0.002	36.454	0.159	0.159	0.000	0.000	0.000	0.000
175	B	500	VAL	0	-0.002	0.006	38.217	0.189	0.189	0.000	0.000	0.000	0.000
176	B	501	VAL	0	0.014	0.001	35.329	0.132	0.132	0.000	0.000	0.000	0.000
177	B	502	ASN	0	-0.096	-0.040	38.462	0.209	0.209	0.000	0.000	0.000	0.000
178	B	503	ALA	0	0.001	0.016	40.912	0.154	0.154	0.000	0.000	0.000	0.000
179	B	504	TYR	0	-0.002	-0.007	41.590	0.210	0.210	0.000	0.000	0.000	0.000
180	B	505	PRO	0	0.022	0.019	39.305	-0.207	-0.207	0.000	0.000	0.000	0.000
181	B	506	SER	0	-0.002	-0.021	38.104	-0.111	-0.111	0.000	0.000	0.000	0.000
182	B	507	PRO	0	0.067	0.032	35.828	0.169	0.169	0.000	0.000	0.000	0.000
183	B	508	GLN	0	0.044	0.017	38.831	0.220	0.220	0.000	0.000	0.000	0.000
184	B	509	LEU	0	-0.006	0.003	42.040	0.182	0.182	0.000	0.000	0.000	0.000
185	B	510	LEU	0	-0.024	-0.011	39.694	0.131	0.131	0.000	0.000	0.000	0.000
186	B	511	VAL	0	0.036	0.010	41.003	0.094	0.094	0.000	0.000	0.000	0.000
187	B	512	GLN	0	-0.004	-0.003	43.724	0.040	0.040	0.000	0.000	0.000	0.000
188	B	513	ALA	0	0.006	0.022	46.174	0.156	0.156	0.000	0.000	0.000	0.000
189	B	514	TYR	0	0.032	0.023	42.118	0.064	0.064	0.000	0.000	0.000	0.000
190	B	515	GLN	0	-0.075	-0.050	47.281	-0.025	-0.025	0.000	0.000	0.000	0.000
191	B	516	GLN	0	-0.016	0.003	50.024	0.197	0.197	0.000	0.000	0.000	0.000
192	B	517	CYS	0	-0.079	-0.011	50.679	0.055	0.055	0.000	0.000	0.000	0.000
193	B	518	PHE	0	0.000	-0.016	53.059	0.062	0.062	0.000	0.000	0.000	0.000
194	B	519	SER	0	-0.032	-0.028	54.266	0.054	0.054	0.000	0.000	0.000	0.000
195	B	520	ASP	-1	-0.821	-0.918	50.657	-6.143	-6.143	0.000	0.000	0.000	0.000
196	B	521	LYS	1	0.918	0.991	50.273	5.791	5.791	0.000	0.000	0.000	0.000
197	B	522	GLU	-1	-0.881	-0.977	51.012	-5.855	-5.855	0.000	0.000	0.000	0.000
198	B	523	ARG	1	0.892	0.967	47.878	5.945	5.945	0.000	0.000	0.000	0.000
199	B	524	GLN	0	-0.027	-0.017	45.958	-0.072	-0.072	0.000	0.000	0.000	0.000
200	B	525	ASN	0	-0.021	-0.027	46.353	-0.125	-0.125	0.000	0.000	0.000	0.000
201	B	526	LEU	0	0.022	0.026	46.023	0.030	0.030	0.000	0.000	0.000	0.000
202	B	527	LEU	0	-0.017	-0.022	41.424	-0.029	-0.029	0.000	0.000	0.000	0.000
203	B	528	ALA	0	-0.026	-0.017	44.861	-0.107	-0.107	0.000	0.000	0.000	0.000
204	B	529	ASP	-1	-0.925	-0.947	46.398	-6.378	-6.378	0.000	0.000	0.000	0.000
205	B	530	ILE	0	-0.013	0.023	43.216	0.070	0.070	0.000	0.000	0.000	0.000
206	B	531	GLN	0	-0.003	-0.018	44.815	-0.097	-0.097	0.000	0.000	0.000	0.000
207	B	532	VAL	0	0.030	0.008	39.231	-0.026	-0.026	0.000	0.000	0.000	0.000
208	B	533	ARG	1	0.927	0.959	41.581	6.939	6.939	0.000	0.000	0.000	0.000
209	B	534	ARG	1	1.003	1.017	41.420	6.939	6.939	0.000	0.000	0.000	0.000
210	B	544	ARG	1	0.923	0.939	42.803	7.217	7.217	0.000	0.000	0.000	0.000
211	B	545	ILE	0	-0.003	0.036	40.651	-0.002	-0.002	0.000	0.000	0.000	0.000
212	B	546	GLY	0	0.034	0.010	42.584	-0.051	-0.051	0.000	0.000	0.000	0.000
213	B	547	PRO	0	0.067	0.015	44.782	-0.072	-0.072	0.000	0.000	0.000	0.000
214	B	548	GLU	-1	-0.848	-0.928	39.497	-8.075	-8.075	0.000	0.000	0.000	0.000
215	B	549	LEU	0	0.049	0.022	37.082	-0.060	-0.060	0.000	0.000	0.000	0.000
216	B	550	SER	0	0.008	0.026	40.459	-0.024	-0.024	0.000	0.000	0.000	0.000
217	B	551	ARG	1	0.933	0.945	42.783	7.096	7.096	0.000	0.000	0.000	0.000
218	B	552	ARG	1	0.800	0.887	35.093	8.406	8.406	0.000	0.000	0.000	0.000
219	B	553	ILE	0	0.034	0.019	37.422	-0.133	-0.133	0.000	0.000	0.000	0.000
220	B	554	TYR	0	0.043	0.011	39.135	-0.017	-0.017	0.000	0.000	0.000	0.000
221	B	555	LEU	0	-0.032	0.000	40.251	0.027	0.027	0.000	0.000	0.000	0.000
222	B	556	GLN	0	-0.017	-0.020	33.838	0.025	0.025	0.000	0.000	0.000	0.000
223	B	557	MET	0	-0.033	0.002	36.971	-0.163	-0.163	0.000	0.000	0.000	0.000
224	B	558	THR	0	-0.098	-0.075	38.690	0.131	0.131	0.000	0.000	0.000	0.000
225	B	559	THR	0	0.027	0.013	39.231	0.181	0.181	0.000	0.000	0.000	0.000
226	B	560	LEU	0	-0.004	-0.001	39.843	-0.140	-0.140	0.000	0.000	0.000	0.000
227	B	561	GLN	0	-0.030	-0.015	40.176	-0.039	-0.039	0.000	0.000	0.000	0.000
228	B	562	PRO	0	0.003	0.002	34.958	-0.074	-0.074	0.000	0.000	0.000	0.000
229	B	563	HIS	0	0.028	0.009	33.739	-0.251	-0.251	0.000	0.000	0.000	0.000
230	B	564	LEU	0	-0.014	0.017	36.678	0.058	0.058	0.000	0.000	0.000	0.000
231	B	565	SER	0	-0.025	-0.022	36.701	-0.247	-0.247	0.000	0.000	0.000	0.000
232	B	566	LEU	0	-0.044	-0.017	35.089	0.156	0.156	0.000	0.000	0.000	0.000
233	B	567	ASP	-1	-0.919	-0.950	38.214	-7.765	-7.765	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:250:LYS)