FMO DATABASE

FMODB ID: 5N22Z

Calculation Name: 4KI5-F-Xray372

Preferred Name: Coagulation factor VIII

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4KI5

Chain ID: F

ChEMBL ID: CHEMBL3143

UniProt ID: P00451

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	212
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2183428.063311
FMO2-HF: Nuclear repulsion	2099761.999032
FMO2-HF: Total energy	-83666.064279
FMO2-MP2: Total energy	-83908.489422

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(F:1:ASP)

Summations of interaction energy for fragment #1(F:1: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.
-33.03	-27.283	2.604	-3.278	-5.072	0.031

Interaction energy analysis for fragmet #1(F:1:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.905 / q_NPA : -0.964

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	F	3	GLN	0	0.036	0.029	3.863	-4.048	-2.477	-0.011	-0.657	-0.903	0.005
4	F	4	MET	0	-0.013	0.005	5.431	-3.102	-3.102	0.000	0.000	0.000	0.000
5	F	5	THR	0	0.014	0.010	8.567	-0.834	-0.834	0.000	0.000	0.000	0.000
6	F	6	GLN	0	0.017	-0.014	11.439	0.152	0.152	0.000	0.000	0.000	0.000
7	F	7	SER	0	-0.047	0.002	14.391	-0.465	-0.465	0.000	0.000	0.000	0.000
8	F	8	PRO	0	0.059	0.013	18.016	-0.019	-0.019	0.000	0.000	0.000	0.000
9	F	9	SER	0	-0.038	-0.015	17.330	-0.072	-0.072	0.000	0.000	0.000	0.000
10	F	10	SER	0	0.001	-0.009	18.933	-0.077	-0.077	0.000	0.000	0.000	0.000
11	F	11	LEU	0	0.014	0.007	22.626	-0.158	-0.158	0.000	0.000	0.000	0.000
12	F	12	SER	0	-0.011	-0.013	25.494	-0.156	-0.156	0.000	0.000	0.000	0.000
13	F	13	ALA	0	-0.008	-0.001	29.165	-0.139	-0.139	0.000	0.000	0.000	0.000
14	F	14	SER	0	-0.017	-0.010	31.326	-0.067	-0.067	0.000	0.000	0.000	0.000
15	F	15	LEU	0	0.045	0.018	34.119	0.177	0.177	0.000	0.000	0.000	0.000
16	F	16	GLY	0	-0.003	0.002	35.671	-0.203	-0.203	0.000	0.000	0.000	0.000
17	F	17	GLU	-1	-0.791	-0.855	32.244	9.224	9.224	0.000	0.000	0.000	0.000
18	F	18	ARG	1	0.902	0.950	28.122	-10.205	-10.205	0.000	0.000	0.000	0.000
19	F	19	VAL	0	0.035	0.022	25.614	0.068	0.068	0.000	0.000	0.000	0.000
20	F	20	SER	0	-0.038	-0.012	24.371	-0.139	-0.139	0.000	0.000	0.000	0.000
21	F	21	LEU	0	0.014	0.026	19.854	-0.028	-0.028	0.000	0.000	0.000	0.000
22	F	22	THR	0	0.011	0.023	17.702	-0.211	-0.211	0.000	0.000	0.000	0.000
23	F	23	CYS	0	-0.084	-0.020	12.719	0.508	0.508	0.000	0.000	0.000	0.000
24	F	24	ARG	1	0.859	0.895	13.059	-17.483	-17.483	0.000	0.000	0.000	0.000
25	F	25	ALA	0	0.031	0.016	9.198	1.267	1.267	0.000	0.000	0.000	0.000
26	F	26	SER	0	-0.022	-0.023	6.071	-1.132	-1.132	0.000	0.000	0.000	0.000
27	F	27	GLN	0	0.047	0.033	4.282	-1.642	-1.548	-0.001	-0.057	-0.036	0.000
28	F	28	GLU	-1	-0.701	-0.821	9.384	17.773	17.773	0.000	0.000	0.000	0.000
29	F	29	ILE	0	-0.009	-0.016	8.631	1.783	1.783	0.000	0.000	0.000	0.000
30	F	30	SER	0	-0.061	-0.046	11.388	-0.430	-0.430	0.000	0.000	0.000	0.000
31	F	31	GLY	0	0.018	0.009	15.103	-0.729	-0.729	0.000	0.000	0.000	0.000
32	F	32	TYR	0	-0.042	-0.001	12.382	-0.720	-0.720	0.000	0.000	0.000	0.000
33	F	33	LEU	0	-0.003	-0.005	12.042	1.878	1.878	0.000	0.000	0.000	0.000
34	F	34	SER	0	-0.086	-0.059	13.999	-1.461	-1.461	0.000	0.000	0.000	0.000
35	F	35	TRP	0	0.005	-0.004	15.495	1.021	1.021	0.000	0.000	0.000	0.000
36	F	36	LEU	0	0.019	0.004	15.664	-0.750	-0.750	0.000	0.000	0.000	0.000
37	F	37	GLN	0	-0.013	-0.011	19.113	-0.094	-0.094	0.000	0.000	0.000	0.000
38	F	38	GLN	0	-0.021	-0.013	19.716	0.533	0.533	0.000	0.000	0.000	0.000
39	F	39	LYS	1	0.837	0.919	22.288	-11.072	-11.072	0.000	0.000	0.000	0.000
40	F	40	PRO	0	0.017	-0.009	25.150	0.326	0.326	0.000	0.000	0.000	0.000
41	F	41	ASP	-1	-0.842	-0.891	26.920	11.429	11.429	0.000	0.000	0.000	0.000
42	F	42	GLY	0	0.029	0.023	23.519	0.066	0.066	0.000	0.000	0.000	0.000
43	F	43	THR	0	-0.047	-0.044	22.837	0.732	0.732	0.000	0.000	0.000	0.000
44	F	44	ILE	0	0.007	0.005	18.237	0.045	0.045	0.000	0.000	0.000	0.000
45	F	45	LYS	1	0.883	0.939	22.297	-12.640	-12.640	0.000	0.000	0.000	0.000
46	F	46	ARG	1	0.888	0.933	19.924	-13.203	-13.203	0.000	0.000	0.000	0.000
47	F	47	LEU	0	-0.014	-0.006	21.290	-0.629	-0.629	0.000	0.000	0.000	0.000
48	F	48	ILE	0	-0.013	0.000	20.073	-0.518	-0.518	0.000	0.000	0.000	0.000
49	F	49	TYR	0	-0.014	0.000	18.465	1.075	1.075	0.000	0.000	0.000	0.000
50	F	50	ALA	0	0.040	0.018	17.864	-0.688	-0.688	0.000	0.000	0.000	0.000
51	F	51	ALA	0	0.007	0.012	17.272	-0.630	-0.630	0.000	0.000	0.000	0.000
52	F	52	SER	0	-0.031	-0.031	18.604	-0.094	-0.094	0.000	0.000	0.000	0.000
53	F	53	THR	0	-0.048	-0.002	22.018	-0.814	-0.814	0.000	0.000	0.000	0.000
54	F	54	LEU	0	0.025	0.004	23.186	0.474	0.474	0.000	0.000	0.000	0.000
55	F	55	ASP	-1	-0.788	-0.846	24.281	12.240	12.240	0.000	0.000	0.000	0.000
56	F	56	SER	0	0.003	-0.012	25.877	-0.250	-0.250	0.000	0.000	0.000	0.000
57	F	57	SER	0	-0.103	-0.061	27.925	-0.391	-0.391	0.000	0.000	0.000	0.000
58	F	58	VAL	0	-0.003	0.005	26.059	-0.094	-0.094	0.000	0.000	0.000	0.000
59	F	59	PRO	0	0.004	0.000	29.390	-0.181	-0.181	0.000	0.000	0.000	0.000
60	F	60	LYS	1	0.979	0.966	30.285	-8.528	-8.528	0.000	0.000	0.000	0.000
61	F	61	ARG	1	0.815	0.912	30.471	-9.617	-9.617	0.000	0.000	0.000	0.000
62	F	62	PHE	0	-0.001	0.006	25.635	0.189	0.189	0.000	0.000	0.000	0.000
63	F	63	SER	0	0.003	-0.006	26.147	-0.135	-0.135	0.000	0.000	0.000	0.000
64	F	64	GLY	0	0.028	0.013	22.199	0.324	0.324	0.000	0.000	0.000	0.000
65	F	65	SER	0	-0.024	-0.016	21.301	-0.515	-0.515	0.000	0.000	0.000	0.000
66	F	66	ARG	1	0.841	0.881	15.479	-16.364	-16.364	0.000	0.000	0.000	0.000
67	F	67	SER	0	-0.022	-0.016	19.518	-0.992	-0.992	0.000	0.000	0.000	0.000
68	F	68	GLY	0	-0.013	0.011	17.704	0.418	0.418	0.000	0.000	0.000	0.000
69	F	69	SER	0	0.014	-0.001	13.049	-0.742	-0.742	0.000	0.000	0.000	0.000
70	F	70	ASP	-1	-0.770	-0.837	14.705	17.180	17.180	0.000	0.000	0.000	0.000
71	F	71	TYR	0	0.011	-0.009	13.784	-0.770	-0.770	0.000	0.000	0.000	0.000
72	F	72	SER	0	-0.004	-0.036	17.592	0.328	0.328	0.000	0.000	0.000	0.000
73	F	73	LEU	0	-0.003	0.035	20.216	-0.392	-0.392	0.000	0.000	0.000	0.000
74	F	74	THR	0	-0.076	-0.070	21.866	-0.282	-0.282	0.000	0.000	0.000	0.000
75	F	75	ILE	0	0.041	0.017	25.493	0.001	0.001	0.000	0.000	0.000	0.000
76	F	76	SER	0	-0.047	-0.028	28.433	-0.175	-0.175	0.000	0.000	0.000	0.000
77	F	77	SER	0	-0.055	-0.049	32.082	-0.055	-0.055	0.000	0.000	0.000	0.000
78	F	78	LEU	0	-0.041	0.002	28.994	-0.077	-0.077	0.000	0.000	0.000	0.000
79	F	79	ASP	-1	-0.763	-0.880	32.275	8.502	8.502	0.000	0.000	0.000	0.000
80	F	80	SER	0	0.011	-0.027	32.520	0.209	0.209	0.000	0.000	0.000	0.000
81	F	81	GLU	-1	-0.843	-0.903	32.314	9.118	9.118	0.000	0.000	0.000	0.000
82	F	82	ASP	-1	-0.806	-0.880	28.534	10.548	10.548	0.000	0.000	0.000	0.000
83	F	83	PHE	0	0.021	0.034	27.313	0.523	0.523	0.000	0.000	0.000	0.000
84	F	84	ALA	0	-0.005	0.006	23.869	-0.028	-0.028	0.000	0.000	0.000	0.000
85	F	85	VAL	0	0.021	0.016	18.610	-0.062	-0.062	0.000	0.000	0.000	0.000
86	F	86	TYR	0	-0.021	-0.031	19.680	0.114	0.114	0.000	0.000	0.000	0.000
87	F	87	TYR	0	-0.006	-0.007	14.342	0.628	0.628	0.000	0.000	0.000	0.000
88	F	89	LEU	0	-0.004	-0.003	10.178	1.170	1.170	0.000	0.000	0.000	0.000
89	F	90	GLN	0	0.047	0.007	5.353	-5.154	-5.154	0.000	0.000	0.000	0.000
90	F	91	TYR	0	-0.018	-0.029	8.873	1.374	1.374	0.000	0.000	0.000	0.000
91	F	92	ALA	0	0.009	0.011	8.997	-1.375	-1.375	0.000	0.000	0.000	0.000
92	F	93	SER	0	-0.070	-0.027	5.889	0.699	0.699	0.000	0.000	0.000	0.000
93	F	94	TYR	0	-0.017	-0.002	6.347	-0.097	-0.097	0.000	0.000	0.000	0.000
94	F	95	PRO	0	0.043	0.021	2.577	-7.913	-4.348	2.592	-2.462	-3.694	0.026
95	F	96	TYR	0	0.003	0.002	4.532	-1.009	-0.956	-0.001	-0.010	-0.043	0.000
96	F	97	THR	0	-0.021	-0.016	3.225	0.824	1.288	0.025	-0.092	-0.396	0.000
97	F	98	PHE	0	0.026	0.001	6.608	-3.901	-3.901	0.000	0.000	0.000	0.000
98	F	99	GLY	0	0.015	0.010	8.380	2.057	2.057	0.000	0.000	0.000	0.000
99	F	100	GLY	0	-0.029	-0.027	10.832	-0.388	-0.388	0.000	0.000	0.000	0.000
100	F	101	GLY	0	0.024	0.027	12.438	-0.961	-0.961	0.000	0.000	0.000	0.000
101	F	102	THR	0	-0.065	-0.060	15.730	-0.311	-0.311	0.000	0.000	0.000	0.000
102	F	103	LYS	1	0.781	0.919	19.174	-11.597	-11.597	0.000	0.000	0.000	0.000
103	F	104	VAL	0	-0.010	-0.007	22.427	-0.139	-0.139	0.000	0.000	0.000	0.000
104	F	105	GLU	-1	-0.748	-0.848	25.608	10.612	10.612	0.000	0.000	0.000	0.000
105	F	106	ILE	0	0.005	-0.005	29.050	-0.066	-0.066	0.000	0.000	0.000	0.000
106	F	107	LYS	1	0.807	0.897	32.024	-9.448	-9.448	0.000	0.000	0.000	0.000
107	F	108	ARG	1	0.823	0.888	34.777	-7.908	-7.908	0.000	0.000	0.000	0.000
108	F	109	ALA	0	0.013	0.007	38.344	0.023	0.023	0.000	0.000	0.000	0.000
109	F	110	ASP	-1	-0.840	-0.922	40.770	7.678	7.678	0.000	0.000	0.000	0.000
110	F	111	ALA	0	-0.049	-0.020	41.827	-0.154	-0.154	0.000	0.000	0.000	0.000
111	F	112	ALA	0	0.021	0.012	42.594	0.134	0.134	0.000	0.000	0.000	0.000
112	F	113	PRO	0	0.000	0.015	42.870	-0.009	-0.009	0.000	0.000	0.000	0.000
113	F	114	THR	0	0.016	0.003	44.476	-0.233	-0.233	0.000	0.000	0.000	0.000
114	F	115	VAL	0	-0.024	-0.014	46.071	0.076	0.076	0.000	0.000	0.000	0.000
115	F	116	SER	0	-0.044	-0.011	47.232	-0.244	-0.244	0.000	0.000	0.000	0.000
116	F	117	ILE	0	-0.017	-0.006	47.774	0.150	0.150	0.000	0.000	0.000	0.000
117	F	118	PHE	0	0.001	-0.005	47.157	-0.118	-0.118	0.000	0.000	0.000	0.000
118	F	119	PRO	0	0.018	0.022	50.138	0.104	0.104	0.000	0.000	0.000	0.000
119	F	120	PRO	0	0.004	0.005	50.288	0.068	0.068	0.000	0.000	0.000	0.000
120	F	121	SER	0	-0.015	-0.022	51.026	-0.100	-0.100	0.000	0.000	0.000	0.000
121	F	122	SER	0	0.048	0.009	52.945	0.019	0.019	0.000	0.000	0.000	0.000
122	F	123	GLU	-1	-0.815	-0.877	51.721	6.032	6.032	0.000	0.000	0.000	0.000
123	F	124	GLN	0	0.035	0.031	46.264	-0.029	-0.029	0.000	0.000	0.000	0.000
124	F	125	LEU	0	0.022	0.007	50.955	0.010	0.010	0.000	0.000	0.000	0.000
125	F	126	THR	0	-0.060	-0.047	53.910	-0.083	-0.083	0.000	0.000	0.000	0.000
126	F	127	SER	0	-0.074	-0.041	50.117	-0.014	-0.014	0.000	0.000	0.000	0.000
127	F	128	GLY	0	-0.020	-0.002	50.820	0.096	0.096	0.000	0.000	0.000	0.000
128	F	129	GLY	0	-0.023	-0.011	48.783	0.047	0.047	0.000	0.000	0.000	0.000
129	F	130	ALA	0	0.006	-0.020	48.899	-0.116	-0.116	0.000	0.000	0.000	0.000
130	F	131	SER	0	-0.029	-0.019	44.541	0.051	0.051	0.000	0.000	0.000	0.000
131	F	132	VAL	0	0.003	0.016	46.881	-0.072	-0.072	0.000	0.000	0.000	0.000
132	F	133	VAL	0	-0.004	0.002	43.923	0.171	0.171	0.000	0.000	0.000	0.000
133	F	134	CYS	0	-0.066	-0.019	44.632	-0.061	-0.061	0.000	0.000	0.000	0.000
134	F	135	PHE	0	-0.013	0.005	42.830	0.201	0.201	0.000	0.000	0.000	0.000
135	F	136	LEU	0	0.030	-0.002	41.463	-0.212	-0.212	0.000	0.000	0.000	0.000
136	F	137	ASN	0	0.033	0.006	41.201	0.316	0.316	0.000	0.000	0.000	0.000
137	F	138	ASN	0	-0.020	-0.029	40.698	-0.210	-0.210	0.000	0.000	0.000	0.000
138	F	139	PHE	0	0.005	0.018	36.957	-0.160	-0.160	0.000	0.000	0.000	0.000
139	F	140	TYR	0	0.028	-0.010	33.935	0.219	0.219	0.000	0.000	0.000	0.000
140	F	141	PRO	0	0.020	0.024	35.326	-0.234	-0.234	0.000	0.000	0.000	0.000
141	F	142	LYS	1	0.860	0.894	28.344	-10.722	-10.722	0.000	0.000	0.000	0.000
142	F	143	ASP	-1	-0.939	-0.956	33.168	9.336	9.336	0.000	0.000	0.000	0.000
143	F	144	ILE	0	-0.021	-0.009	35.521	-0.271	-0.271	0.000	0.000	0.000	0.000
144	F	145	ASN	0	-0.057	-0.020	37.933	0.231	0.231	0.000	0.000	0.000	0.000
145	F	146	VAL	0	0.033	-0.001	40.528	-0.163	-0.163	0.000	0.000	0.000	0.000
146	F	147	LYS	1	0.808	0.906	42.586	-6.663	-6.663	0.000	0.000	0.000	0.000
147	F	148	TRP	0	0.037	0.001	43.778	-0.165	-0.165	0.000	0.000	0.000	0.000
148	F	149	LYS	1	0.811	0.881	47.858	-6.143	-6.143	0.000	0.000	0.000	0.000
149	F	150	ILE	0	0.013	0.002	50.668	0.010	0.010	0.000	0.000	0.000	0.000
150	F	151	ASP	-1	-0.733	-0.828	53.999	5.444	5.444	0.000	0.000	0.000	0.000
151	F	152	GLY	0	-0.002	0.008	56.174	-0.056	-0.056	0.000	0.000	0.000	0.000
152	F	153	SER	0	-0.034	-0.011	54.324	0.044	0.044	0.000	0.000	0.000	0.000
153	F	154	GLU	-1	-0.805	-0.889	46.831	6.773	6.773	0.000	0.000	0.000	0.000
154	F	155	ARG	1	0.750	0.855	47.161	-6.638	-6.638	0.000	0.000	0.000	0.000
155	F	156	GLN	0	-0.005	-0.002	42.798	0.232	0.232	0.000	0.000	0.000	0.000
156	F	157	ASN	0	0.000	-0.013	43.129	0.150	0.150	0.000	0.000	0.000	0.000
157	F	158	GLY	0	0.094	0.044	42.343	-0.186	-0.186	0.000	0.000	0.000	0.000
158	F	159	VAL	0	-0.036	0.003	40.604	0.001	0.001	0.000	0.000	0.000	0.000
159	F	160	LEU	0	-0.013	0.009	36.564	0.222	0.222	0.000	0.000	0.000	0.000
160	F	161	ASN	0	0.012	0.006	36.414	-0.363	-0.363	0.000	0.000	0.000	0.000
161	F	162	SER	0	-0.005	0.000	34.091	0.339	0.339	0.000	0.000	0.000	0.000
162	F	163	TRP	0	0.029	0.010	32.458	-0.267	-0.267	0.000	0.000	0.000	0.000
163	F	164	THR	0	-0.013	-0.010	32.606	0.146	0.146	0.000	0.000	0.000	0.000
164	F	165	ASP	-1	-0.778	-0.887	28.030	11.117	11.117	0.000	0.000	0.000	0.000
165	F	166	GLN	0	-0.004	0.003	30.652	-0.038	-0.038	0.000	0.000	0.000	0.000
166	F	167	ASP	-1	-0.750	-0.876	32.573	8.572	8.572	0.000	0.000	0.000	0.000
167	F	168	SER	0	-0.055	-0.029	33.937	0.025	0.025	0.000	0.000	0.000	0.000
168	F	169	LYS	1	0.805	0.877	34.957	-8.358	-8.358	0.000	0.000	0.000	0.000
169	F	170	ASP	-1	-0.784	-0.826	38.145	7.472	7.472	0.000	0.000	0.000	0.000
170	F	171	SER	0	-0.067	-0.026	35.009	-0.059	-0.059	0.000	0.000	0.000	0.000
171	F	172	THR	0	-0.087	-0.047	35.945	0.166	0.166	0.000	0.000	0.000	0.000
172	F	173	TYR	0	-0.009	-0.027	30.954	0.218	0.218	0.000	0.000	0.000	0.000
173	F	174	SER	0	0.017	0.009	36.384	-0.389	-0.389	0.000	0.000	0.000	0.000
174	F	175	MET	0	-0.042	0.002	36.648	0.227	0.227	0.000	0.000	0.000	0.000
175	F	176	SER	0	-0.019	-0.002	38.199	-0.325	-0.325	0.000	0.000	0.000	0.000
176	F	177	SER	0	0.050	0.010	38.901	0.146	0.146	0.000	0.000	0.000	0.000
177	F	178	THR	0	-0.032	-0.037	41.337	-0.163	-0.163	0.000	0.000	0.000	0.000
178	F	179	LEU	0	0.005	0.032	42.425	0.141	0.141	0.000	0.000	0.000	0.000
179	F	180	THR	0	0.011	0.002	43.023	-0.150	-0.150	0.000	0.000	0.000	0.000
180	F	181	LEU	0	-0.061	-0.018	45.259	0.021	0.021	0.000	0.000	0.000	0.000
181	F	182	THR	0	0.001	-0.032	48.331	-0.020	-0.020	0.000	0.000	0.000	0.000
182	F	183	LYS	1	0.860	0.912	50.481	-5.800	-5.800	0.000	0.000	0.000	0.000
183	F	184	ASP	-1	-0.813	-0.897	53.477	5.671	5.671	0.000	0.000	0.000	0.000
184	F	185	GLU	-1	-0.807	-0.872	50.211	6.336	6.336	0.000	0.000	0.000	0.000
185	F	186	TYR	0	0.030	0.013	52.628	-0.029	-0.029	0.000	0.000	0.000	0.000
186	F	187	GLU	-1	-0.784	-0.884	54.541	5.411	5.411	0.000	0.000	0.000	0.000
187	F	188	ARG	1	0.848	0.936	57.345	-5.548	-5.548	0.000	0.000	0.000	0.000
188	F	189	HIS	1	0.829	0.910	55.712	-5.694	-5.694	0.000	0.000	0.000	0.000
189	F	190	ASN	0	0.007	-0.004	58.634	-0.005	-0.005	0.000	0.000	0.000	0.000
190	F	191	SER	0	-0.016	-0.013	57.962	0.037	0.037	0.000	0.000	0.000	0.000
191	F	192	TYR	0	0.004	-0.005	51.999	0.122	0.122	0.000	0.000	0.000	0.000
192	F	193	THR	0	-0.044	-0.040	51.727	-0.101	-0.101	0.000	0.000	0.000	0.000
193	F	195	GLU	-1	-0.812	-0.908	47.468	6.143	6.143	0.000	0.000	0.000	0.000
194	F	196	ALA	0	0.057	0.036	44.516	0.165	0.165	0.000	0.000	0.000	0.000
195	F	197	THR	0	-0.056	-0.045	43.721	-0.225	-0.225	0.000	0.000	0.000	0.000
196	F	198	HIS	0	0.030	-0.001	39.249	0.135	0.135	0.000	0.000	0.000	0.000
197	F	199	LYS	1	0.876	0.935	41.568	-7.321	-7.321	0.000	0.000	0.000	0.000
198	F	200	THR	0	0.012	0.002	43.588	0.006	0.006	0.000	0.000	0.000	0.000
199	F	201	SER	0	0.015	0.007	46.288	-0.072	-0.072	0.000	0.000	0.000	0.000
200	F	202	THR	0	-0.025	-0.013	49.150	-0.061	-0.061	0.000	0.000	0.000	0.000
201	F	203	SER	0	0.021	0.007	47.406	-0.098	-0.098	0.000	0.000	0.000	0.000
202	F	204	PRO	0	-0.028	0.004	48.328	0.111	0.111	0.000	0.000	0.000	0.000
203	F	205	ILE	0	0.005	0.005	47.143	-0.122	-0.122	0.000	0.000	0.000	0.000
204	F	206	VAL	0	0.010	0.004	48.858	0.128	0.128	0.000	0.000	0.000	0.000
205	F	207	LYS	1	0.862	0.919	50.802	-6.240	-6.240	0.000	0.000	0.000	0.000
206	F	208	SER	0	0.015	0.000	52.136	0.091	0.091	0.000	0.000	0.000	0.000
207	F	209	PHE	0	-0.008	0.005	51.991	-0.017	-0.017	0.000	0.000	0.000	0.000
208	F	210	ASN	0	-0.002	-0.016	56.886	0.111	0.111	0.000	0.000	0.000	0.000
209	F	211	ARG	1	0.790	0.869	57.217	-5.401	-5.401	0.000	0.000	0.000	0.000
210	F	212	ASN	0	-0.052	-0.023	60.217	0.027	0.027	0.000	0.000	0.000	0.000
211	F	213	GLU	-1	-0.868	-0.913	62.687	4.874	4.874	0.000	0.000	0.000	0.000
212	F	214	CYS	0	-0.012	0.002	60.849	0.076	0.076	0.000	0.000	0.000	0.000

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