FMO DATABASE

FMODB ID: K2993

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2181124.267792
FMO2-HF: Nuclear repulsion	2097460.02226
FMO2-HF: Total energy	-83664.245532
FMO2-MP2: Total energy	-83906.594906

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.
-20.911	-14.61	1.985	-3.226	-5.059	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 : -0.906 / q_NPA : -0.958

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	0.024	0.001	3.796	-2.994	-1.219	-0.008	-0.779	-0.988	0.006
4	F	4	MET	0	-0.025	0.001	5.694	-3.145	-3.145	0.000	0.000	0.000	0.000
5	F	5	THR	0	0.020	0.013	8.947	-0.232	-0.232	0.000	0.000	0.000	0.000
6	F	6	GLN	0	0.008	-0.018	11.833	0.036	0.036	0.000	0.000	0.000	0.000
7	F	7	SER	0	-0.026	0.023	15.071	-0.418	-0.418	0.000	0.000	0.000	0.000
8	F	8	PRO	0	0.037	-0.006	18.498	-0.029	-0.029	0.000	0.000	0.000	0.000
9	F	9	SER	0	-0.012	-0.004	18.073	-0.136	-0.136	0.000	0.000	0.000	0.000
10	F	10	SER	0	0.007	0.002	19.376	-0.161	-0.161	0.000	0.000	0.000	0.000
11	F	11	LEU	0	0.015	0.000	23.048	-0.155	-0.155	0.000	0.000	0.000	0.000
12	F	12	SER	0	0.010	0.009	25.833	-0.182	-0.182	0.000	0.000	0.000	0.000
13	F	13	ALA	0	-0.006	0.001	29.513	-0.124	-0.124	0.000	0.000	0.000	0.000
14	F	14	SER	0	0.003	0.015	31.700	-0.097	-0.097	0.000	0.000	0.000	0.000
15	F	15	LEU	0	0.049	0.013	34.149	0.170	0.170	0.000	0.000	0.000	0.000
16	F	16	GLY	0	-0.011	0.001	35.573	-0.166	-0.166	0.000	0.000	0.000	0.000
17	F	17	GLU	-1	-0.899	-0.897	32.555	9.092	9.092	0.000	0.000	0.000	0.000
18	F	18	ARG	1	0.921	0.966	28.915	-9.858	-9.858	0.000	0.000	0.000	0.000
19	F	19	VAL	0	0.044	0.019	25.647	0.071	0.071	0.000	0.000	0.000	0.000
20	F	20	SER	0	-0.054	-0.042	24.326	0.004	0.004	0.000	0.000	0.000	0.000
21	F	21	LEU	0	-0.020	0.011	19.885	0.110	0.110	0.000	0.000	0.000	0.000
22	F	22	THR	0	0.040	0.012	17.517	-0.184	-0.184	0.000	0.000	0.000	0.000
23	F	23	CYS	0	-0.088	-0.001	12.294	0.133	0.133	0.000	0.000	0.000	0.000
24	F	24	ARG	1	0.876	0.938	13.126	-17.226	-17.226	0.000	0.000	0.000	0.000
25	F	25	ALA	0	0.015	0.014	9.361	1.232	1.232	0.000	0.000	0.000	0.000
26	F	26	SER	0	0.002	0.012	5.946	-0.854	-0.854	0.000	0.000	0.000	0.000
27	F	27	GLN	0	-0.010	-0.008	4.995	4.409	4.473	-0.001	-0.006	-0.056	0.000
28	F	28	GLU	-1	-0.839	-0.929	8.882	17.722	17.722	0.000	0.000	0.000	0.000
29	F	29	ILE	0	0.003	-0.010	8.638	1.484	1.484	0.000	0.000	0.000	0.000
30	F	30	SER	0	-0.021	-0.021	11.121	-0.412	-0.412	0.000	0.000	0.000	0.000
31	F	31	GLY	0	-0.027	-0.023	14.785	-0.685	-0.685	0.000	0.000	0.000	0.000
32	F	32	TYR	0	-0.022	0.015	12.468	-0.922	-0.922	0.000	0.000	0.000	0.000
33	F	33	LEU	0	-0.019	-0.013	12.350	1.593	1.593	0.000	0.000	0.000	0.000
34	F	34	SER	0	-0.073	-0.041	13.734	-1.321	-1.321	0.000	0.000	0.000	0.000
35	F	35	TRP	0	0.021	0.009	15.058	0.966	0.966	0.000	0.000	0.000	0.000
36	F	36	LEU	0	0.015	-0.001	15.034	-0.662	-0.662	0.000	0.000	0.000	0.000
37	F	37	GLN	0	-0.001	-0.015	18.496	-0.027	-0.027	0.000	0.000	0.000	0.000
38	F	38	GLN	0	0.009	0.005	19.568	0.093	0.093	0.000	0.000	0.000	0.000
39	F	39	LYS	1	0.821	0.899	21.962	-10.878	-10.878	0.000	0.000	0.000	0.000
40	F	40	PRO	0	0.012	-0.003	24.901	0.308	0.308	0.000	0.000	0.000	0.000
41	F	41	ASP	-1	-0.849	-0.896	26.875	11.146	11.146	0.000	0.000	0.000	0.000
42	F	42	GLY	0	0.015	0.020	23.621	0.043	0.043	0.000	0.000	0.000	0.000
43	F	43	THR	0	-0.069	-0.061	23.017	0.563	0.563	0.000	0.000	0.000	0.000
44	F	44	ILE	0	-0.004	-0.008	17.958	0.141	0.141	0.000	0.000	0.000	0.000
45	F	45	LYS	1	0.912	0.966	21.837	-11.684	-11.684	0.000	0.000	0.000	0.000
46	F	46	ARG	1	0.894	0.946	19.213	-13.281	-13.281	0.000	0.000	0.000	0.000
47	F	47	LEU	0	-0.002	0.002	20.649	-0.561	-0.561	0.000	0.000	0.000	0.000
48	F	48	ILE	0	-0.022	-0.002	19.697	-0.465	-0.465	0.000	0.000	0.000	0.000
49	F	49	TYR	0	-0.022	-0.018	18.503	1.017	1.017	0.000	0.000	0.000	0.000
50	F	50	ALA	0	0.051	0.016	17.781	-0.501	-0.501	0.000	0.000	0.000	0.000
51	F	51	ALA	0	-0.003	0.012	17.679	-0.561	-0.561	0.000	0.000	0.000	0.000
52	F	52	SER	0	-0.059	-0.050	18.779	-0.119	-0.119	0.000	0.000	0.000	0.000
53	F	53	THR	0	0.009	0.030	22.170	-0.719	-0.719	0.000	0.000	0.000	0.000
54	F	54	LEU	0	0.015	0.000	23.143	0.454	0.454	0.000	0.000	0.000	0.000
55	F	55	ASP	-1	-0.821	-0.901	23.732	11.943	11.943	0.000	0.000	0.000	0.000
56	F	56	SER	0	0.006	-0.015	25.458	-0.215	-0.215	0.000	0.000	0.000	0.000
57	F	57	SER	0	-0.091	-0.027	27.722	-0.428	-0.428	0.000	0.000	0.000	0.000
58	F	58	VAL	0	0.012	0.004	25.316	0.012	0.012	0.000	0.000	0.000	0.000
59	F	59	PRO	0	-0.011	-0.003	28.696	-0.167	-0.167	0.000	0.000	0.000	0.000
60	F	60	LYS	1	1.005	0.975	29.517	-8.290	-8.290	0.000	0.000	0.000	0.000
61	F	61	ARG	1	0.850	0.925	30.207	-9.493	-9.493	0.000	0.000	0.000	0.000
62	F	62	PHE	0	-0.001	0.008	24.945	0.194	0.194	0.000	0.000	0.000	0.000
63	F	63	SER	0	-0.006	-0.010	25.566	-0.112	-0.112	0.000	0.000	0.000	0.000
64	F	64	GLY	0	0.044	0.028	21.741	0.255	0.255	0.000	0.000	0.000	0.000
65	F	65	SER	0	-0.010	-0.015	21.412	-0.456	-0.456	0.000	0.000	0.000	0.000
66	F	66	ARG	1	0.883	0.912	16.799	-15.498	-15.498	0.000	0.000	0.000	0.000
67	F	67	SER	0	0.015	0.030	20.188	-0.677	-0.677	0.000	0.000	0.000	0.000
68	F	68	GLY	0	-0.078	0.017	17.448	0.416	0.416	0.000	0.000	0.000	0.000
69	F	69	SER	0	0.057	0.013	12.602	-0.796	-0.796	0.000	0.000	0.000	0.000
70	F	70	ASP	-1	-0.799	-0.913	14.793	17.072	17.072	0.000	0.000	0.000	0.000
71	F	71	TYR	0	0.038	0.010	14.101	-1.085	-1.085	0.000	0.000	0.000	0.000
72	F	72	SER	0	0.012	0.004	17.507	0.215	0.215	0.000	0.000	0.000	0.000
73	F	73	LEU	0	-0.026	0.010	20.116	-0.203	-0.203	0.000	0.000	0.000	0.000
74	F	74	THR	0	-0.068	-0.045	21.687	-0.321	-0.321	0.000	0.000	0.000	0.000
75	F	75	ILE	0	0.044	0.028	25.359	-0.046	-0.046	0.000	0.000	0.000	0.000
76	F	76	SER	0	-0.030	-0.023	28.086	-0.195	-0.195	0.000	0.000	0.000	0.000
77	F	77	SER	0	-0.096	-0.114	31.550	-0.080	-0.080	0.000	0.000	0.000	0.000
78	F	78	LEU	0	-0.044	0.009	29.429	-0.189	-0.189	0.000	0.000	0.000	0.000
79	F	79	ASP	-1	-0.813	-0.901	31.834	8.531	8.531	0.000	0.000	0.000	0.000
80	F	80	SER	0	0.005	-0.008	32.334	0.182	0.182	0.000	0.000	0.000	0.000
81	F	81	GLU	-1	-0.953	-0.985	32.218	8.985	8.985	0.000	0.000	0.000	0.000
82	F	82	ASP	-1	-0.760	-0.852	28.361	10.387	10.387	0.000	0.000	0.000	0.000
83	F	83	PHE	0	0.039	0.052	27.329	0.489	0.489	0.000	0.000	0.000	0.000
84	F	84	ALA	0	-0.037	-0.015	23.926	-0.081	-0.081	0.000	0.000	0.000	0.000
85	F	85	VAL	0	0.020	0.018	18.701	-0.104	-0.104	0.000	0.000	0.000	0.000
86	F	86	TYR	0	-0.043	-0.034	19.445	0.217	0.217	0.000	0.000	0.000	0.000
87	F	87	TYR	0	0.033	0.024	13.906	0.568	0.568	0.000	0.000	0.000	0.000
88	F	89	LEU	0	-0.004	-0.013	9.627	1.313	1.313	0.000	0.000	0.000	0.000
89	F	90	GLN	0	0.063	0.025	5.577	-4.118	-4.118	0.000	0.000	0.000	0.000
90	F	91	TYR	0	-0.031	-0.043	8.552	1.236	1.236	0.000	0.000	0.000	0.000
91	F	92	ALA	0	0.013	0.012	8.999	-1.318	-1.318	0.000	0.000	0.000	0.000
92	F	93	SER	0	-0.065	-0.034	5.847	0.394	0.394	0.000	0.000	0.000	0.000
93	F	94	TYR	0	-0.049	-0.002	6.441	0.290	0.290	0.000	0.000	0.000	0.000
94	F	95	PRO	0	0.063	0.029	2.669	-6.734	-2.812	1.886	-2.293	-3.516	0.025
95	F	96	TYR	0	0.003	-0.006	4.194	-0.461	-0.341	-0.001	-0.029	-0.090	0.000
96	F	97	THR	0	-0.004	0.008	2.987	-0.089	0.331	0.109	-0.119	-0.409	0.000
97	F	98	PHE	0	0.013	-0.002	6.032	-3.234	-3.234	0.000	0.000	0.000	0.000
98	F	99	GLY	0	0.001	-0.020	8.826	1.512	1.512	0.000	0.000	0.000	0.000
99	F	100	GLY	0	-0.010	-0.015	11.277	-0.046	-0.046	0.000	0.000	0.000	0.000
100	F	101	GLY	0	0.019	0.014	13.017	-0.650	-0.650	0.000	0.000	0.000	0.000
101	F	102	THR	0	-0.056	-0.041	16.272	-0.072	-0.072	0.000	0.000	0.000	0.000
102	F	103	LYS	1	0.911	0.974	19.667	-11.706	-11.706	0.000	0.000	0.000	0.000
103	F	104	VAL	0	-0.006	-0.003	22.793	-0.208	-0.208	0.000	0.000	0.000	0.000
104	F	105	GLU	-1	-0.942	-0.984	25.730	10.604	10.604	0.000	0.000	0.000	0.000
105	F	106	ILE	0	-0.017	-0.010	29.088	-0.049	-0.049	0.000	0.000	0.000	0.000
106	F	107	LYS	1	0.921	0.971	32.465	-9.150	-9.150	0.000	0.000	0.000	0.000
107	F	108	ARG	1	0.866	0.925	34.924	-7.775	-7.775	0.000	0.000	0.000	0.000
108	F	109	ALA	0	-0.011	-0.001	38.429	0.008	0.008	0.000	0.000	0.000	0.000
109	F	110	ASP	-1	-0.885	-0.949	40.662	7.632	7.632	0.000	0.000	0.000	0.000
110	F	111	ALA	0	-0.043	-0.027	42.115	-0.152	-0.152	0.000	0.000	0.000	0.000
111	F	112	ALA	0	0.007	0.001	43.015	0.128	0.128	0.000	0.000	0.000	0.000
112	F	113	PRO	0	-0.011	0.018	43.037	-0.014	-0.014	0.000	0.000	0.000	0.000
113	F	114	THR	0	0.016	0.000	44.727	-0.224	-0.224	0.000	0.000	0.000	0.000
114	F	115	VAL	0	-0.005	-0.009	46.327	0.112	0.112	0.000	0.000	0.000	0.000
115	F	116	SER	0	-0.059	-0.031	47.609	-0.216	-0.216	0.000	0.000	0.000	0.000
116	F	117	ILE	0	-0.016	0.004	48.180	0.144	0.144	0.000	0.000	0.000	0.000
117	F	118	PHE	0	-0.015	-0.011	47.893	-0.114	-0.114	0.000	0.000	0.000	0.000
118	F	119	PRO	0	0.013	0.011	50.746	0.104	0.104	0.000	0.000	0.000	0.000
119	F	120	PRO	0	0.013	-0.001	51.226	0.057	0.057	0.000	0.000	0.000	0.000
120	F	121	SER	0	0.032	0.029	51.568	-0.103	-0.103	0.000	0.000	0.000	0.000
121	F	122	SER	0	0.042	-0.001	53.664	0.015	0.015	0.000	0.000	0.000	0.000
122	F	123	GLU	-1	-0.871	-0.940	52.572	5.909	5.909	0.000	0.000	0.000	0.000
123	F	124	GLN	0	-0.011	-0.020	47.071	-0.009	-0.009	0.000	0.000	0.000	0.000
124	F	125	LEU	0	0.012	0.000	51.608	0.020	0.020	0.000	0.000	0.000	0.000
125	F	126	THR	0	-0.044	-0.018	54.409	-0.069	-0.069	0.000	0.000	0.000	0.000
126	F	127	SER	0	-0.051	-0.016	50.910	-0.030	-0.030	0.000	0.000	0.000	0.000
127	F	128	GLY	0	-0.028	-0.012	51.422	0.097	0.097	0.000	0.000	0.000	0.000
128	F	129	GLY	0	-0.010	-0.003	49.375	0.066	0.066	0.000	0.000	0.000	0.000
129	F	130	ALA	0	0.015	-0.010	49.517	-0.116	-0.116	0.000	0.000	0.000	0.000
130	F	131	SER	0	-0.031	0.013	45.491	0.081	0.081	0.000	0.000	0.000	0.000
131	F	132	VAL	0	-0.012	0.005	47.814	-0.091	-0.091	0.000	0.000	0.000	0.000
132	F	133	VAL	0	0.017	0.016	44.298	0.157	0.157	0.000	0.000	0.000	0.000
133	F	134	CYS	0	-0.074	-0.040	44.994	-0.050	-0.050	0.000	0.000	0.000	0.000
134	F	135	PHE	0	-0.027	-0.001	42.573	0.195	0.195	0.000	0.000	0.000	0.000
135	F	136	LEU	0	0.014	-0.013	41.712	-0.199	-0.199	0.000	0.000	0.000	0.000
136	F	137	ASN	0	0.036	-0.001	41.414	0.343	0.343	0.000	0.000	0.000	0.000
137	F	138	ASN	0	0.021	0.005	40.978	-0.224	-0.224	0.000	0.000	0.000	0.000
138	F	139	PHE	0	-0.028	0.005	37.366	-0.164	-0.164	0.000	0.000	0.000	0.000
139	F	140	TYR	0	0.026	0.016	33.805	0.219	0.219	0.000	0.000	0.000	0.000
140	F	141	PRO	0	0.051	0.019	35.617	-0.220	-0.220	0.000	0.000	0.000	0.000
141	F	142	LYS	1	0.993	0.981	29.220	-10.394	-10.394	0.000	0.000	0.000	0.000
142	F	143	ASP	-1	-0.926	-0.946	33.625	9.148	9.148	0.000	0.000	0.000	0.000
143	F	144	ILE	0	-0.027	-0.019	36.016	-0.259	-0.259	0.000	0.000	0.000	0.000
144	F	145	ASN	0	-0.045	-0.017	38.498	0.267	0.267	0.000	0.000	0.000	0.000
145	F	146	VAL	0	0.045	0.003	41.035	-0.157	-0.157	0.000	0.000	0.000	0.000
146	F	147	LYS	1	0.886	0.967	43.232	-6.496	-6.496	0.000	0.000	0.000	0.000
147	F	148	TRP	0	0.034	0.009	43.937	-0.209	-0.209	0.000	0.000	0.000	0.000
148	F	149	LYS	1	0.865	0.931	48.050	-6.044	-6.044	0.000	0.000	0.000	0.000
149	F	150	ILE	0	-0.003	-0.005	50.885	-0.017	-0.017	0.000	0.000	0.000	0.000
150	F	151	ASP	-1	-0.773	-0.896	54.073	5.415	5.415	0.000	0.000	0.000	0.000
151	F	152	GLY	0	-0.003	0.008	56.254	-0.068	-0.068	0.000	0.000	0.000	0.000
152	F	153	SER	0	-0.037	-0.020	54.341	0.009	0.009	0.000	0.000	0.000	0.000
153	F	154	GLU	-1	-0.913	-0.958	46.694	6.756	6.756	0.000	0.000	0.000	0.000
154	F	155	ARG	1	0.819	0.913	47.451	-6.549	-6.549	0.000	0.000	0.000	0.000
155	F	156	GLN	0	-0.004	-0.009	43.226	0.227	0.227	0.000	0.000	0.000	0.000
156	F	157	ASN	0	0.010	-0.006	43.268	0.261	0.261	0.000	0.000	0.000	0.000
157	F	158	GLY	0	0.057	0.018	42.611	-0.155	-0.155	0.000	0.000	0.000	0.000
158	F	159	VAL	0	0.004	0.015	40.715	-0.041	-0.041	0.000	0.000	0.000	0.000
159	F	160	LEU	0	-0.023	-0.002	36.477	0.225	0.225	0.000	0.000	0.000	0.000
160	F	161	ASN	0	0.026	0.009	36.493	-0.322	-0.322	0.000	0.000	0.000	0.000
161	F	162	SER	0	-0.009	0.000	34.401	0.311	0.311	0.000	0.000	0.000	0.000
162	F	163	TRP	0	0.017	0.008	32.669	-0.183	-0.183	0.000	0.000	0.000	0.000
163	F	164	THR	0	-0.025	-0.009	32.863	0.206	0.206	0.000	0.000	0.000	0.000
164	F	165	ASP	-1	-0.872	-0.946	28.160	10.822	10.822	0.000	0.000	0.000	0.000
165	F	166	GLN	0	-0.053	-0.052	31.383	0.025	0.025	0.000	0.000	0.000	0.000
166	F	167	ASP	-1	-0.878	-0.940	33.060	8.306	8.306	0.000	0.000	0.000	0.000
167	F	168	SER	0	-0.010	-0.023	34.104	-0.007	-0.007	0.000	0.000	0.000	0.000
168	F	169	LYS	1	0.894	0.943	35.054	-7.958	-7.958	0.000	0.000	0.000	0.000
169	F	170	ASP	-1	-0.719	-0.805	37.790	7.531	7.531	0.000	0.000	0.000	0.000
170	F	171	SER	0	-0.055	-0.026	35.599	-0.107	-0.107	0.000	0.000	0.000	0.000
171	F	172	THR	0	-0.123	-0.103	36.284	0.110	0.110	0.000	0.000	0.000	0.000
172	F	173	TYR	0	0.012	0.003	30.676	0.143	0.143	0.000	0.000	0.000	0.000
173	F	174	SER	0	0.049	0.025	36.603	-0.357	-0.357	0.000	0.000	0.000	0.000
174	F	175	MET	0	-0.027	0.003	36.861	0.272	0.272	0.000	0.000	0.000	0.000
175	F	176	SER	0	-0.020	0.007	38.445	-0.316	-0.316	0.000	0.000	0.000	0.000
176	F	177	SER	0	0.016	0.001	39.356	0.126	0.126	0.000	0.000	0.000	0.000
177	F	178	THR	0	0.013	-0.002	41.483	-0.228	-0.228	0.000	0.000	0.000	0.000
178	F	179	LEU	0	0.003	0.016	42.814	0.131	0.131	0.000	0.000	0.000	0.000
179	F	180	THR	0	0.003	-0.009	43.722	-0.137	-0.137	0.000	0.000	0.000	0.000
180	F	181	LEU	0	-0.075	-0.029	46.033	0.021	0.021	0.000	0.000	0.000	0.000
181	F	182	THR	0	0.041	0.017	49.077	-0.040	-0.040	0.000	0.000	0.000	0.000
182	F	183	LYS	1	0.922	0.953	51.051	-5.679	-5.679	0.000	0.000	0.000	0.000
183	F	184	ASP	-1	-0.840	-0.921	54.061	5.622	5.622	0.000	0.000	0.000	0.000
184	F	185	GLU	-1	-0.882	-0.959	50.453	6.256	6.256	0.000	0.000	0.000	0.000
185	F	186	TYR	0	0.036	0.015	53.178	-0.046	-0.046	0.000	0.000	0.000	0.000
186	F	187	GLU	-1	-0.917	-0.950	54.917	5.372	5.372	0.000	0.000	0.000	0.000
187	F	188	ARG	1	0.872	0.955	57.174	-5.551	-5.551	0.000	0.000	0.000	0.000
188	F	189	HIS	1	0.833	0.925	55.803	-5.690	-5.690	0.000	0.000	0.000	0.000
189	F	190	ASN	0	0.039	0.019	59.055	-0.006	-0.006	0.000	0.000	0.000	0.000
190	F	191	SER	0	0.003	0.031	58.119	0.026	0.026	0.000	0.000	0.000	0.000
191	F	192	TYR	0	-0.009	-0.035	52.334	0.109	0.109	0.000	0.000	0.000	0.000
192	F	193	THR	0	-0.015	-0.021	52.122	-0.077	-0.077	0.000	0.000	0.000	0.000
193	F	195	GLU	-1	-0.861	-0.943	48.082	6.149	6.149	0.000	0.000	0.000	0.000
194	F	196	ALA	0	0.049	0.025	44.739	0.170	0.170	0.000	0.000	0.000	0.000
195	F	197	THR	0	-0.038	-0.024	43.377	-0.199	-0.199	0.000	0.000	0.000	0.000
196	F	198	HIS	0	0.037	0.033	39.599	0.142	0.142	0.000	0.000	0.000	0.000
197	F	199	LYS	1	0.912	0.938	42.606	-7.177	-7.177	0.000	0.000	0.000	0.000
198	F	200	THR	0	0.016	0.001	44.142	0.009	0.009	0.000	0.000	0.000	0.000
199	F	201	SER	0	0.006	0.001	46.745	-0.083	-0.083	0.000	0.000	0.000	0.000
200	F	202	THR	0	-0.017	-0.007	49.587	-0.064	-0.064	0.000	0.000	0.000	0.000
201	F	203	SER	0	0.012	-0.004	48.147	-0.090	-0.090	0.000	0.000	0.000	0.000
202	F	204	PRO	0	-0.041	0.009	48.854	0.091	0.091	0.000	0.000	0.000	0.000
203	F	205	ILE	0	0.029	0.018	47.297	-0.131	-0.131	0.000	0.000	0.000	0.000
204	F	206	VAL	0	0.004	0.001	49.540	0.108	0.108	0.000	0.000	0.000	0.000
205	F	207	LYS	1	0.915	0.961	50.991	-6.105	-6.105	0.000	0.000	0.000	0.000
206	F	208	SER	0	0.003	-0.007	52.464	0.074	0.074	0.000	0.000	0.000	0.000
207	F	209	PHE	0	0.005	0.017	52.587	-0.032	-0.032	0.000	0.000	0.000	0.000
208	F	210	ASN	0	0.015	-0.005	57.116	0.050	0.050	0.000	0.000	0.000	0.000
209	F	211	ARG	1	0.843	0.918	57.394	-5.401	-5.401	0.000	0.000	0.000	0.000
210	F	212	ASN	0	-0.029	-0.007	60.500	0.036	0.036	0.000	0.000	0.000	0.000
211	F	213	GLU	-1	-0.924	-0.952	63.138	4.768	4.768	0.000	0.000	0.000	0.000
212	F	214	CYS	0	-0.009	0.000	61.477	0.081	0.081	0.000	0.000	0.000	0.000

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