FMO DATABASE

FMODB ID: 4L99N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2182100.271687
FMO2-HF: Nuclear repulsion	2098434.930006
FMO2-HF: Total energy	-83665.341681
FMO2-MP2: Total energy	-83907.703525

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.
-25.12	-18.677	2.219	-3.343	-5.32	0.033

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 : -0.909 / q_NPA : -0.961

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	0.020	0.013	3.796	-2.914	-1.128	-0.007	-0.773	-1.006	0.006
4	F	4	MET	0	-0.023	0.003	5.720	-3.230	-3.230	0.000	0.000	0.000	0.000
5	F	5	THR	0	0.026	0.013	8.860	-0.290	-0.290	0.000	0.000	0.000	0.000
6	F	6	GLN	0	-0.006	-0.035	11.861	0.111	0.111	0.000	0.000	0.000	0.000
7	F	7	SER	0	-0.036	0.017	15.112	-0.409	-0.409	0.000	0.000	0.000	0.000
8	F	8	PRO	0	0.047	0.000	18.530	-0.037	-0.037	0.000	0.000	0.000	0.000
9	F	9	SER	0	-0.022	-0.011	17.775	-0.091	-0.091	0.000	0.000	0.000	0.000
10	F	10	SER	0	0.006	0.000	19.411	-0.146	-0.146	0.000	0.000	0.000	0.000
11	F	11	LEU	0	0.019	0.003	23.083	-0.177	-0.177	0.000	0.000	0.000	0.000
12	F	12	SER	0	0.023	0.022	25.875	-0.163	-0.163	0.000	0.000	0.000	0.000
13	F	13	ALA	0	0.001	0.007	29.557	-0.158	-0.158	0.000	0.000	0.000	0.000
14	F	14	SER	0	-0.002	0.003	31.633	-0.068	-0.068	0.000	0.000	0.000	0.000
15	F	15	LEU	0	0.051	0.015	34.060	0.178	0.178	0.000	0.000	0.000	0.000
16	F	16	GLY	0	-0.008	0.003	35.482	-0.168	-0.168	0.000	0.000	0.000	0.000
17	F	17	GLU	-1	-0.860	-0.867	32.739	9.094	9.094	0.000	0.000	0.000	0.000
18	F	18	ARG	1	0.918	0.965	28.115	-10.081	-10.081	0.000	0.000	0.000	0.000
19	F	19	VAL	0	0.034	0.016	25.651	0.071	0.071	0.000	0.000	0.000	0.000
20	F	20	SER	0	-0.074	-0.054	24.300	-0.068	-0.068	0.000	0.000	0.000	0.000
21	F	21	LEU	0	0.013	0.027	19.856	0.060	0.060	0.000	0.000	0.000	0.000
22	F	22	THR	0	0.037	0.023	17.630	-0.234	-0.234	0.000	0.000	0.000	0.000
23	F	23	CYS	0	-0.093	-0.030	12.221	0.557	0.557	0.000	0.000	0.000	0.000
24	F	24	ARG	1	0.854	0.910	13.112	-17.277	-17.277	0.000	0.000	0.000	0.000
25	F	25	ALA	0	0.016	0.010	9.447	1.238	1.238	0.000	0.000	0.000	0.000
26	F	26	SER	0	0.000	0.013	6.002	-0.879	-0.879	0.000	0.000	0.000	0.000
27	F	27	GLN	0	0.011	-0.004	4.719	2.091	2.141	-0.001	-0.010	-0.039	0.000
28	F	28	GLU	-1	-0.736	-0.874	8.905	17.823	17.823	0.000	0.000	0.000	0.000
29	F	29	ILE	0	-0.004	-0.009	8.573	1.552	1.552	0.000	0.000	0.000	0.000
30	F	30	SER	0	-0.056	-0.030	11.143	-0.438	-0.438	0.000	0.000	0.000	0.000
31	F	31	GLY	0	-0.021	-0.014	14.808	-0.663	-0.663	0.000	0.000	0.000	0.000
32	F	32	TYR	0	-0.027	0.011	12.541	-0.906	-0.906	0.000	0.000	0.000	0.000
33	F	33	LEU	0	-0.017	-0.014	12.262	1.606	1.606	0.000	0.000	0.000	0.000
34	F	34	SER	0	-0.082	-0.053	13.727	-1.354	-1.354	0.000	0.000	0.000	0.000
35	F	35	TRP	0	0.022	0.007	15.031	0.985	0.985	0.000	0.000	0.000	0.000
36	F	36	LEU	0	0.011	-0.002	15.017	-0.679	-0.679	0.000	0.000	0.000	0.000
37	F	37	GLN	0	0.002	-0.009	18.464	-0.053	-0.053	0.000	0.000	0.000	0.000
38	F	38	GLN	0	0.002	0.002	19.509	0.297	0.297	0.000	0.000	0.000	0.000
39	F	39	LYS	1	0.800	0.895	21.913	-10.881	-10.881	0.000	0.000	0.000	0.000
40	F	40	PRO	0	0.028	0.000	24.848	0.317	0.317	0.000	0.000	0.000	0.000
41	F	41	ASP	-1	-0.828	-0.888	26.813	11.269	11.269	0.000	0.000	0.000	0.000
42	F	42	GLY	0	0.013	0.017	23.579	0.047	0.047	0.000	0.000	0.000	0.000
43	F	43	THR	0	-0.088	-0.064	22.989	0.610	0.610	0.000	0.000	0.000	0.000
44	F	44	ILE	0	-0.004	-0.009	17.968	0.147	0.147	0.000	0.000	0.000	0.000
45	F	45	LYS	1	0.925	0.967	21.817	-11.878	-11.878	0.000	0.000	0.000	0.000
46	F	46	ARG	1	0.874	0.923	19.252	-13.157	-13.157	0.000	0.000	0.000	0.000
47	F	47	LEU	0	0.001	0.003	20.629	-0.579	-0.579	0.000	0.000	0.000	0.000
48	F	48	ILE	0	-0.024	-0.006	19.748	-0.483	-0.483	0.000	0.000	0.000	0.000
49	F	49	TYR	0	-0.023	-0.007	18.515	0.958	0.958	0.000	0.000	0.000	0.000
50	F	50	ALA	0	0.053	0.014	17.782	-0.533	-0.533	0.000	0.000	0.000	0.000
51	F	51	ALA	0	0.009	0.019	17.684	-0.572	-0.572	0.000	0.000	0.000	0.000
52	F	52	SER	0	-0.021	-0.034	18.772	-0.075	-0.075	0.000	0.000	0.000	0.000
53	F	53	THR	0	-0.040	0.009	22.175	-0.764	-0.764	0.000	0.000	0.000	0.000
54	F	54	LEU	0	0.015	0.004	23.146	0.463	0.463	0.000	0.000	0.000	0.000
55	F	55	ASP	-1	-0.787	-0.856	23.720	11.955	11.955	0.000	0.000	0.000	0.000
56	F	56	SER	0	0.021	-0.002	25.465	-0.256	-0.256	0.000	0.000	0.000	0.000
57	F	57	SER	0	-0.134	-0.063	27.612	-0.401	-0.401	0.000	0.000	0.000	0.000
58	F	58	VAL	0	0.010	0.002	25.361	0.014	0.014	0.000	0.000	0.000	0.000
59	F	59	PRO	0	0.008	0.003	28.683	-0.150	-0.150	0.000	0.000	0.000	0.000
60	F	60	LYS	1	1.004	0.978	29.489	-8.359	-8.359	0.000	0.000	0.000	0.000
61	F	61	ARG	1	0.790	0.893	30.057	-9.527	-9.527	0.000	0.000	0.000	0.000
62	F	62	PHE	0	-0.006	0.002	25.208	0.203	0.203	0.000	0.000	0.000	0.000
63	F	63	SER	0	0.016	-0.004	25.534	-0.137	-0.137	0.000	0.000	0.000	0.000
64	F	64	GLY	0	0.024	0.020	21.708	0.250	0.250	0.000	0.000	0.000	0.000
65	F	65	SER	0	-0.022	-0.022	21.364	-0.461	-0.461	0.000	0.000	0.000	0.000
66	F	66	ARG	1	0.856	0.899	15.741	-16.071	-16.071	0.000	0.000	0.000	0.000
67	F	67	SER	0	0.000	0.015	20.194	-0.685	-0.685	0.000	0.000	0.000	0.000
68	F	68	GLY	0	-0.069	0.023	17.474	0.434	0.434	0.000	0.000	0.000	0.000
69	F	69	SER	0	0.049	0.000	12.675	-0.822	-0.822	0.000	0.000	0.000	0.000
70	F	70	ASP	-1	-0.764	-0.871	14.793	17.174	17.174	0.000	0.000	0.000	0.000
71	F	71	TYR	0	0.025	-0.004	13.826	-1.123	-1.123	0.000	0.000	0.000	0.000
72	F	72	SER	0	0.006	-0.017	17.448	0.212	0.212	0.000	0.000	0.000	0.000
73	F	73	LEU	0	-0.022	0.019	20.063	-0.221	-0.221	0.000	0.000	0.000	0.000
74	F	74	THR	0	-0.072	-0.049	21.626	-0.319	-0.319	0.000	0.000	0.000	0.000
75	F	75	ILE	0	0.035	0.021	25.294	-0.052	-0.052	0.000	0.000	0.000	0.000
76	F	76	SER	0	0.010	0.009	28.021	-0.157	-0.157	0.000	0.000	0.000	0.000
77	F	77	SER	0	-0.084	-0.110	31.486	-0.089	-0.089	0.000	0.000	0.000	0.000
78	F	78	LEU	0	-0.049	-0.002	29.205	-0.190	-0.190	0.000	0.000	0.000	0.000
79	F	79	ASP	-1	-0.770	-0.882	31.749	8.444	8.444	0.000	0.000	0.000	0.000
80	F	80	SER	0	-0.016	-0.025	32.262	0.204	0.204	0.000	0.000	0.000	0.000
81	F	81	GLU	-1	-0.874	-0.928	32.109	8.960	8.960	0.000	0.000	0.000	0.000
82	F	82	ASP	-1	-0.787	-0.870	28.313	10.484	10.484	0.000	0.000	0.000	0.000
83	F	83	PHE	0	0.034	0.039	27.257	0.460	0.460	0.000	0.000	0.000	0.000
84	F	84	ALA	0	-0.009	0.002	23.825	-0.074	-0.074	0.000	0.000	0.000	0.000
85	F	85	VAL	0	0.017	0.011	18.668	-0.089	-0.089	0.000	0.000	0.000	0.000
86	F	86	TYR	0	-0.037	-0.031	19.373	0.239	0.239	0.000	0.000	0.000	0.000
87	F	87	TYR	0	0.029	0.026	14.005	0.577	0.577	0.000	0.000	0.000	0.000
88	F	89	LEU	0	-0.009	-0.005	9.593	1.343	1.343	0.000	0.000	0.000	0.000
89	F	90	GLN	0	0.062	0.028	5.427	-4.617	-4.617	0.000	0.000	0.000	0.000
90	F	91	TYR	0	-0.029	-0.037	8.580	1.345	1.345	0.000	0.000	0.000	0.000
91	F	92	ALA	0	0.014	0.020	8.956	-1.397	-1.397	0.000	0.000	0.000	0.000
92	F	93	SER	0	-0.066	-0.035	5.927	0.320	0.320	0.000	0.000	0.000	0.000
93	F	94	TYR	0	-0.038	0.000	6.470	0.609	0.609	0.000	0.000	0.000	0.000
94	F	95	PRO	0	0.051	0.025	2.774	-7.266	-3.244	2.087	-2.405	-3.704	0.027
95	F	96	TYR	0	0.004	-0.010	4.278	-0.413	-0.309	-0.001	-0.021	-0.082	0.000
96	F	97	THR	0	-0.003	-0.007	2.891	0.174	0.655	0.141	-0.134	-0.489	0.000
97	F	98	PHE	0	0.014	-0.002	6.005	-3.472	-3.472	0.000	0.000	0.000	0.000
98	F	99	GLY	0	0.011	0.000	8.734	1.570	1.570	0.000	0.000	0.000	0.000
99	F	100	GLY	0	-0.019	-0.015	11.181	-0.054	-0.054	0.000	0.000	0.000	0.000
100	F	101	GLY	0	0.022	0.021	13.063	-0.686	-0.686	0.000	0.000	0.000	0.000
101	F	102	THR	0	-0.092	-0.060	16.188	-0.394	-0.394	0.000	0.000	0.000	0.000
102	F	103	LYS	1	0.818	0.911	19.612	-11.476	-11.476	0.000	0.000	0.000	0.000
103	F	104	VAL	0	-0.012	-0.006	22.765	-0.227	-0.227	0.000	0.000	0.000	0.000
104	F	105	GLU	-1	-0.845	-0.912	25.635	10.478	10.478	0.000	0.000	0.000	0.000
105	F	106	ILE	0	-0.005	-0.017	29.024	-0.056	-0.056	0.000	0.000	0.000	0.000
106	F	107	LYS	1	0.841	0.922	32.371	-9.312	-9.312	0.000	0.000	0.000	0.000
107	F	108	ARG	1	0.811	0.884	34.907	-7.802	-7.802	0.000	0.000	0.000	0.000
108	F	109	ALA	0	-0.009	0.001	38.387	0.014	0.014	0.000	0.000	0.000	0.000
109	F	110	ASP	-1	-0.849	-0.940	40.755	7.635	7.635	0.000	0.000	0.000	0.000
110	F	111	ALA	0	-0.054	-0.029	42.157	-0.152	-0.152	0.000	0.000	0.000	0.000
111	F	112	ALA	0	0.009	0.006	43.056	0.124	0.124	0.000	0.000	0.000	0.000
112	F	113	PRO	0	-0.005	0.021	43.074	-0.009	-0.009	0.000	0.000	0.000	0.000
113	F	114	THR	0	0.009	-0.006	44.769	-0.228	-0.228	0.000	0.000	0.000	0.000
114	F	115	VAL	0	0.003	-0.002	46.373	0.111	0.111	0.000	0.000	0.000	0.000
115	F	116	SER	0	-0.035	-0.007	47.650	-0.235	-0.235	0.000	0.000	0.000	0.000
116	F	117	ILE	0	-0.015	0.006	48.221	0.147	0.147	0.000	0.000	0.000	0.000
117	F	118	PHE	0	-0.010	-0.009	47.776	-0.117	-0.117	0.000	0.000	0.000	0.000
118	F	119	PRO	0	0.015	0.014	50.597	0.106	0.106	0.000	0.000	0.000	0.000
119	F	120	PRO	0	0.010	-0.004	51.012	0.053	0.053	0.000	0.000	0.000	0.000
120	F	121	SER	0	-0.009	-0.009	51.592	-0.095	-0.095	0.000	0.000	0.000	0.000
121	F	122	SER	0	0.056	0.010	53.443	0.015	0.015	0.000	0.000	0.000	0.000
122	F	123	GLU	-1	-0.837	-0.899	52.180	5.979	5.979	0.000	0.000	0.000	0.000
123	F	124	GLN	0	0.023	0.009	46.835	-0.021	-0.021	0.000	0.000	0.000	0.000
124	F	125	LEU	0	0.021	0.008	51.406	0.016	0.016	0.000	0.000	0.000	0.000
125	F	126	THR	0	-0.066	-0.043	54.223	-0.074	-0.074	0.000	0.000	0.000	0.000
126	F	127	SER	0	-0.056	-0.019	50.760	-0.032	-0.032	0.000	0.000	0.000	0.000
127	F	128	GLY	0	-0.031	-0.014	51.256	0.096	0.096	0.000	0.000	0.000	0.000
128	F	129	GLY	0	-0.011	-0.004	49.206	0.063	0.063	0.000	0.000	0.000	0.000
129	F	130	ALA	0	0.003	-0.013	49.342	-0.117	-0.117	0.000	0.000	0.000	0.000
130	F	131	SER	0	-0.027	-0.003	45.269	0.080	0.080	0.000	0.000	0.000	0.000
131	F	132	VAL	0	-0.016	0.005	47.631	-0.090	-0.090	0.000	0.000	0.000	0.000
132	F	133	VAL	0	0.006	0.010	44.119	0.162	0.162	0.000	0.000	0.000	0.000
133	F	134	CYS	0	-0.061	-0.035	44.989	-0.053	-0.053	0.000	0.000	0.000	0.000
134	F	135	PHE	0	-0.034	-0.001	43.159	0.196	0.196	0.000	0.000	0.000	0.000
135	F	136	LEU	0	0.030	-0.001	41.734	-0.203	-0.203	0.000	0.000	0.000	0.000
136	F	137	ASN	0	0.029	-0.006	41.459	0.325	0.325	0.000	0.000	0.000	0.000
137	F	138	ASN	0	-0.002	-0.014	40.916	-0.249	-0.249	0.000	0.000	0.000	0.000
138	F	139	PHE	0	-0.027	0.008	37.650	-0.167	-0.167	0.000	0.000	0.000	0.000
139	F	140	TYR	0	0.016	0.009	33.927	0.236	0.236	0.000	0.000	0.000	0.000
140	F	141	PRO	0	0.045	0.023	35.583	-0.229	-0.229	0.000	0.000	0.000	0.000
141	F	142	LYS	1	0.963	0.970	29.326	-10.400	-10.400	0.000	0.000	0.000	0.000
142	F	143	ASP	-1	-0.933	-0.950	33.721	9.152	9.152	0.000	0.000	0.000	0.000
143	F	144	ILE	0	-0.020	-0.015	36.041	-0.262	-0.262	0.000	0.000	0.000	0.000
144	F	145	ASN	0	-0.057	-0.025	38.519	0.229	0.229	0.000	0.000	0.000	0.000
145	F	146	VAL	0	0.051	0.009	41.054	-0.160	-0.160	0.000	0.000	0.000	0.000
146	F	147	LYS	1	0.795	0.900	43.248	-6.603	-6.603	0.000	0.000	0.000	0.000
147	F	148	TRP	0	0.039	0.014	44.027	-0.203	-0.203	0.000	0.000	0.000	0.000
148	F	149	LYS	1	0.802	0.881	48.067	-6.108	-6.108	0.000	0.000	0.000	0.000
149	F	150	ILE	0	0.003	-0.003	50.724	-0.015	-0.015	0.000	0.000	0.000	0.000
150	F	151	ASP	-1	-0.743	-0.852	54.088	5.421	5.421	0.000	0.000	0.000	0.000
151	F	152	GLY	0	0.000	0.009	56.254	-0.071	-0.071	0.000	0.000	0.000	0.000
152	F	153	SER	0	-0.035	-0.014	54.311	0.008	0.008	0.000	0.000	0.000	0.000
153	F	154	GLU	-1	-0.813	-0.889	46.778	6.751	6.751	0.000	0.000	0.000	0.000
154	F	155	ARG	1	0.780	0.882	47.398	-6.591	-6.591	0.000	0.000	0.000	0.000
155	F	156	GLN	0	-0.025	-0.023	43.060	0.228	0.228	0.000	0.000	0.000	0.000
156	F	157	ASN	0	0.016	0.000	43.189	0.224	0.224	0.000	0.000	0.000	0.000
157	F	158	GLY	0	0.055	0.019	42.507	-0.158	-0.158	0.000	0.000	0.000	0.000
158	F	159	VAL	0	0.002	0.014	40.839	-0.040	-0.040	0.000	0.000	0.000	0.000
159	F	160	LEU	0	-0.027	-0.002	36.490	0.225	0.225	0.000	0.000	0.000	0.000
160	F	161	ASN	0	0.020	0.012	36.499	-0.332	-0.332	0.000	0.000	0.000	0.000
161	F	162	SER	0	0.001	0.005	34.431	0.333	0.333	0.000	0.000	0.000	0.000
162	F	163	TRP	0	0.028	0.010	32.730	-0.216	-0.216	0.000	0.000	0.000	0.000
163	F	164	THR	0	0.009	0.008	32.910	0.171	0.171	0.000	0.000	0.000	0.000
164	F	165	ASP	-1	-0.831	-0.931	28.306	10.870	10.870	0.000	0.000	0.000	0.000
165	F	166	GLN	0	-0.029	-0.023	31.205	-0.001	-0.001	0.000	0.000	0.000	0.000
166	F	167	ASP	-1	-0.869	-0.935	32.984	8.398	8.398	0.000	0.000	0.000	0.000
167	F	168	SER	0	-0.012	-0.011	34.014	0.008	0.008	0.000	0.000	0.000	0.000
168	F	169	LYS	1	0.849	0.917	34.988	-8.177	-8.177	0.000	0.000	0.000	0.000
169	F	170	ASP	-1	-0.711	-0.832	37.721	7.404	7.404	0.000	0.000	0.000	0.000
170	F	171	SER	0	-0.037	-0.008	35.225	-0.115	-0.115	0.000	0.000	0.000	0.000
171	F	172	THR	0	-0.084	-0.040	36.205	0.150	0.150	0.000	0.000	0.000	0.000
172	F	173	TYR	0	-0.017	-0.031	31.000	0.154	0.154	0.000	0.000	0.000	0.000
173	F	174	SER	0	0.053	0.024	36.655	-0.373	-0.373	0.000	0.000	0.000	0.000
174	F	175	MET	0	-0.047	0.003	36.908	0.239	0.239	0.000	0.000	0.000	0.000
175	F	176	SER	0	-0.012	0.007	38.485	-0.321	-0.321	0.000	0.000	0.000	0.000
176	F	177	SER	0	0.019	-0.009	39.392	0.133	0.133	0.000	0.000	0.000	0.000
177	F	178	THR	0	0.010	-0.005	41.412	-0.231	-0.231	0.000	0.000	0.000	0.000
178	F	179	LEU	0	0.001	0.017	42.652	0.133	0.133	0.000	0.000	0.000	0.000
179	F	180	THR	0	-0.007	-0.010	43.650	-0.131	-0.131	0.000	0.000	0.000	0.000
180	F	181	LEU	0	-0.075	-0.027	45.882	0.021	0.021	0.000	0.000	0.000	0.000
181	F	182	THR	0	0.022	-0.010	48.942	-0.033	-0.033	0.000	0.000	0.000	0.000
182	F	183	LYS	1	0.885	0.927	50.919	-5.743	-5.743	0.000	0.000	0.000	0.000
183	F	184	ASP	-1	-0.837	-0.917	53.911	5.629	5.629	0.000	0.000	0.000	0.000
184	F	185	GLU	-1	-0.800	-0.887	50.623	6.283	6.283	0.000	0.000	0.000	0.000
185	F	186	TYR	0	0.026	0.013	52.954	-0.035	-0.035	0.000	0.000	0.000	0.000
186	F	187	GLU	-1	-0.806	-0.893	54.775	5.385	5.385	0.000	0.000	0.000	0.000
187	F	188	ARG	1	0.864	0.945	57.412	-5.526	-5.526	0.000	0.000	0.000	0.000
188	F	189	HIS	1	0.821	0.905	55.776	-5.680	-5.680	0.000	0.000	0.000	0.000
189	F	190	ASN	0	0.028	0.001	58.921	0.009	0.009	0.000	0.000	0.000	0.000
190	F	191	SER	0	-0.007	0.014	58.142	0.020	0.020	0.000	0.000	0.000	0.000
191	F	192	TYR	0	-0.015	-0.021	52.250	0.114	0.114	0.000	0.000	0.000	0.000
192	F	193	THR	0	-0.018	-0.026	52.170	-0.072	-0.072	0.000	0.000	0.000	0.000
193	F	195	GLU	-1	-0.815	-0.902	48.103	6.128	6.128	0.000	0.000	0.000	0.000
194	F	196	ALA	0	0.042	0.029	44.860	0.173	0.173	0.000	0.000	0.000	0.000
195	F	197	THR	0	-0.044	-0.031	43.766	-0.200	-0.200	0.000	0.000	0.000	0.000
196	F	198	HIS	0	0.043	0.030	39.889	0.159	0.159	0.000	0.000	0.000	0.000
197	F	199	LYS	1	0.896	0.941	42.420	-7.248	-7.248	0.000	0.000	0.000	0.000
198	F	200	THR	0	0.005	-0.007	44.024	0.020	0.020	0.000	0.000	0.000	0.000
199	F	201	SER	0	0.019	0.008	46.612	-0.078	-0.078	0.000	0.000	0.000	0.000
200	F	202	THR	0	-0.019	-0.007	49.458	-0.060	-0.060	0.000	0.000	0.000	0.000
201	F	203	SER	0	0.033	0.006	48.154	-0.094	-0.094	0.000	0.000	0.000	0.000
202	F	204	PRO	0	-0.062	-0.004	48.878	0.090	0.090	0.000	0.000	0.000	0.000
203	F	205	ILE	0	0.022	0.015	47.431	-0.129	-0.129	0.000	0.000	0.000	0.000
204	F	206	VAL	0	0.007	0.002	49.568	0.112	0.112	0.000	0.000	0.000	0.000
205	F	207	LYS	1	0.875	0.929	51.041	-6.174	-6.174	0.000	0.000	0.000	0.000
206	F	208	SER	0	0.013	-0.003	52.494	0.080	0.080	0.000	0.000	0.000	0.000
207	F	209	PHE	0	0.006	0.014	52.380	-0.029	-0.029	0.000	0.000	0.000	0.000
208	F	210	ASN	0	0.023	0.001	57.149	0.088	0.088	0.000	0.000	0.000	0.000
209	F	211	ARG	1	0.789	0.879	57.389	-5.395	-5.395	0.000	0.000	0.000	0.000
210	F	212	ASN	0	-0.060	-0.030	60.330	0.029	0.029	0.000	0.000	0.000	0.000
211	F	213	GLU	-1	-0.914	-0.933	63.057	4.790	4.790	0.000	0.000	0.000	0.000
212	F	214	CYS	0	0.001	0.002	61.455	0.073	0.073	0.000	0.000	0.000	0.000

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