FMO DATABASE

FMODB ID: KK3N3

Calculation Name: 5H8A-D-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5H8A

Chain ID: D

ChEMBL ID:

UniProt ID: O74958

Base Structure: X-ray

Registration Date: 2025-07-11

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	330
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1810239.366317
FMO2-HF: Nuclear repulsion	1740720.152672
FMO2-HF: Total energy	-69519.213645
FMO2-MP2: Total energy	-69716.743203

3D Structure Molmil

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(D:314:PRO)

Summations of interaction energy for fragment #1(D:314:PRO)

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.
-0.47	1.337	-0.015	-0.853	-0.939	0

Interaction energy analysis for fragmet #1(D:314:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.026

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].
3	D	316	LEU	0	0.110	0.005	3.892	-1.817	-0.467	-0.015	-0.625	-0.710
4	D	316	LEU	0	-0.099	0.106	7.213	0.017	0.017	0.000	0.000	0.000
5	D	317	ASN	0	0.114	-0.069	6.624	0.457	0.457	0.000	0.000	0.000
6	D	317	ASN	0	-0.096	0.088	7.810	0.104	0.104	0.000	0.000	0.000
7	D	318	PHE	0	0.057	-0.110	8.768	-0.003	-0.003	0.000	0.000	0.000
8	D	318	PHE	0	-0.059	0.097	9.967	-0.012	-0.012	0.000	0.000	0.000
9	D	319	SER	0	0.114	-0.045	12.128	0.078	0.078	0.000	0.000	0.000
10	D	319	SER	0	-0.067	0.044	12.493	0.022	0.022	0.000	0.000	0.000
11	D	320	ARG	0	0.036	-0.094	14.099	-0.048	-0.048	0.000	0.000	0.000
12	D	320	ARG	1	0.821	1.031	14.638	0.313	0.313	0.000	0.000	0.000
13	D	321	ALA	0	0.161	-0.115	15.592	-0.007	-0.007	0.000	0.000	0.000
14	D	321	ALA	0	-0.069	0.116	15.101	0.002	0.002	0.000	0.000	0.000
15	D	322	SER	0	-0.027	-0.087	16.345	-0.009	-0.009	0.000	0.000	0.000
16	D	322	SER	0	-0.016	0.071	21.011	-0.001	-0.001	0.000	0.000	0.000
17	D	323	GLU	0	0.127	-0.095	18.819	0.031	0.031	0.000	0.000	0.000
18	D	323	GLU	-1	-0.894	-0.796	18.292	-0.257	-0.257	0.000	0.000	0.000
19	D	324	HIS	0	0.029	-0.094	17.174	0.014	0.014	0.000	0.000	0.000
20	D	324	HIS	0	-0.094	0.102	12.928	-0.003	-0.003	0.000	0.000	0.000
21	D	325	ARG	0	0.045	-0.128	18.317	0.006	0.006	0.000	0.000	0.000
22	D	325	ARG	1	0.679	0.926	21.784	0.206	0.206	0.000	0.000	0.000
23	D	326	ASN	0	0.100	-0.030	21.367	-0.022	-0.022	0.000	0.000	0.000
24	D	326	ASN	0	-0.104	0.025	23.058	0.012	0.012	0.000	0.000	0.000
25	D	327	GLU	0	0.031	-0.113	23.850	0.006	0.006	0.000	0.000	0.000
26	D	327	GLU	-1	-0.919	-0.834	24.991	-0.217	-0.217	0.000	0.000	0.000
27	D	328	LYS	0	0.032	-0.117	27.298	0.012	0.012	0.000	0.000	0.000
28	D	328	LYS	1	0.741	0.977	28.420	0.156	0.156	0.000	0.000	0.000
29	D	329	GLY	0	-0.005	-0.088	26.591	0.011	0.011	0.000	0.000	0.000
30	D	330	GLU	0	0.097	0.024	26.116	0.001	0.001	0.000	0.000	0.000
31	D	330	GLU	-1	-0.856	-0.769	25.270	-0.169	-0.169	0.000	0.000	0.000
32	D	331	ARG	0	0.161	-0.090	22.178	-0.013	-0.013	0.000	0.000	0.000
33	D	331	ARG	1	0.700	1.000	18.049	0.256	0.256	0.000	0.000	0.000
34	D	332	ILE	0	-0.025	-0.120	20.029	0.022	0.022	0.000	0.000	0.000
35	D	332	ILE	0	-0.091	0.091	18.363	-0.003	-0.003	0.000	0.000	0.000
36	D	333	SER	0	0.119	-0.052	16.783	-0.010	-0.010	0.000	0.000	0.000
37	D	333	SER	0	-0.167	-0.010	15.225	-0.009	-0.009	0.000	0.000	0.000
38	D	334	MET	0	0.061	-0.119	12.722	0.033	0.033	0.000	0.000	0.000
39	D	334	MET	0	-0.102	0.110	11.868	-0.019	-0.019	0.000	0.000	0.000
40	D	335	ILE	0	0.058	-0.081	11.363	-0.111	-0.111	0.000	0.000	0.000
41	D	335	ILE	0	-0.147	0.079	10.290	-0.004	-0.004	0.000	0.000	0.000
42	D	336	ASN	0	0.123	-0.085	12.328	-0.024	-0.024	0.000	0.000	0.000
43	D	336	ASN	0	-0.130	0.065	15.819	0.017	0.017	0.000	0.000	0.000
44	D	337	PRO	0	0.118	-0.047	14.740	0.058	0.058	0.000	0.000	0.000
45	D	338	ARG	0	-0.046	-0.019	17.848	0.035	0.035	0.000	0.000	0.000
46	D	338	ARG	1	0.879	1.041	19.886	0.298	0.298	0.000	0.000	0.000
47	D	339	VAL	0	0.105	-0.087	19.549	0.038	0.038	0.000	0.000	0.000
48	D	339	VAL	0	-0.131	0.082	19.090	-0.001	-0.001	0.000	0.000	0.000
49	D	340	VAL	0	0.124	-0.085	20.423	-0.030	-0.030	0.000	0.000	0.000
50	D	340	VAL	0	-0.074	0.105	24.431	0.003	0.003	0.000	0.000	0.000
51	D	341	LEU	0	-0.006	-0.145	21.641	0.008	0.008	0.000	0.000	0.000
52	D	341	LEU	0	-0.129	0.094	18.308	-0.005	-0.005	0.000	0.000	0.000
53	D	342	ASP	0	0.071	-0.041	22.987	0.003	0.003	0.000	0.000	0.000
54	D	342	ASP	-1	-0.847	-0.808	24.940	-0.149	-0.149	0.000	0.000	0.000
55	D	343	GLU	0	0.124	-0.117	23.668	-0.022	-0.022	0.000	0.000	0.000
56	D	343	GLU	-1	-0.868	-0.745	25.203	-0.173	-0.173	0.000	0.000	0.000
57	D	344	ASN	0	0.073	-0.074	23.867	-0.008	-0.008	0.000	0.000	0.000
58	D	344	ASN	0	-0.158	0.026	24.650	0.009	0.009	0.000	0.000	0.000
59	D	345	GLY	0	0.065	-0.087	20.497	-0.011	-0.011	0.000	0.000	0.000
60	D	346	ILE	0	0.043	-0.017	20.314	-0.036	-0.036	0.000	0.000	0.000
61	D	346	ILE	0	-0.085	0.117	22.869	0.004	0.004	0.000	0.000	0.000
62	D	347	SER	0	0.139	-0.077	22.479	0.004	0.004	0.000	0.000	0.000
63	D	347	SER	0	-0.050	0.079	21.752	0.001	0.001	0.000	0.000	0.000
64	D	348	HIS	0	0.020	-0.091	23.553	0.011	0.011	0.000	0.000	0.000
65	D	348	HIS	0	-0.051	0.092	26.189	-0.004	-0.004	0.000	0.000	0.000
66	D	349	ARG	0	0.072	-0.077	25.531	0.016	0.016	0.000	0.000	0.000
67	D	349	ARG	1	0.870	1.055	25.553	0.144	0.144	0.000	0.000	0.000
68	D	350	SER	0	0.002	-0.076	22.207	0.014	0.014	0.000	0.000	0.000
69	D	350	SER	0	-0.041	0.044	21.408	0.003	0.003	0.000	0.000	0.000
70	D	351	ARG	0	0.135	-0.060	22.404	-0.025	-0.025	0.000	0.000	0.000
71	D	351	ARG	1	0.726	0.977	25.246	0.105	0.105	0.000	0.000	0.000
72	D	352	TYR	0	0.062	-0.109	19.887	0.016	0.016	0.000	0.000	0.000
73	D	352	TYR	0	-0.029	0.104	17.710	0.001	0.001	0.000	0.000	0.000
74	D	353	PHE	0	0.080	-0.073	21.409	-0.008	-0.008	0.000	0.000	0.000
75	D	353	PHE	0	-0.089	0.077	24.365	-0.001	-0.001	0.000	0.000	0.000
76	D	354	ILE	0	0.096	-0.092	20.921	-0.005	-0.005	0.000	0.000	0.000
77	D	354	ILE	0	-0.038	0.121	19.102	0.000	0.000	0.000	0.000	0.000
78	D	355	MET	0	0.064	-0.100	21.679	-0.003	-0.003	0.000	0.000	0.000
79	D	355	MET	0	-0.158	0.091	23.475	0.003	0.003	0.000	0.000	0.000
80	D	356	LEU	0	0.129	-0.106	22.788	0.011	0.011	0.000	0.000	0.000
81	D	356	LEU	0	-0.112	0.115	20.852	0.000	0.000	0.000	0.000	0.000
82	D	357	CYS	0	0.144	-0.098	23.735	-0.004	-0.004	0.000	0.000	0.000
83	D	357	CYS	0	-0.214	0.087	24.469	0.000	0.000	0.000	0.000	0.000
84	D	358	ASP	0	0.046	-0.138	25.040	0.019	0.019	0.000	0.000	0.000
85	D	358	ASP	-1	-0.881	-0.804	28.108	0.060	0.060	0.000	0.000	0.000
86	D	359	ASN	0	0.148	-0.065	27.893	0.005	0.005	0.000	0.000	0.000
87	D	359	ASN	0	-0.099	0.084	30.588	0.002	0.002	0.000	0.000	0.000
88	D	360	GLU	0	0.110	-0.126	28.009	-0.008	-0.008	0.000	0.000	0.000
89	D	360	GLU	-1	-0.967	-0.830	27.289	0.118	0.118	0.000	0.000	0.000
90	D	361	THR	0	-0.057	-0.116	29.051	-0.001	-0.001	0.000	0.000	0.000
91	D	361	THR	0	0.019	0.081	33.504	0.000	0.000	0.000	0.000	0.000
92	D	362	ALA	0	0.148	-0.070	30.695	-0.004	-0.004	0.000	0.000	0.000
93	D	362	ALA	0	-0.075	0.110	29.830	0.000	0.000	0.000	0.000	0.000
94	D	363	ILE	0	0.097	-0.087	26.243	-0.010	-0.010	0.000	0.000	0.000
95	D	363	ILE	0	-0.102	0.090	23.747	0.001	0.001	0.000	0.000	0.000
96	D	364	ALA	0	0.095	-0.122	27.539	-0.004	-0.004	0.000	0.000	0.000
97	D	364	ALA	0	-0.063	0.113	29.265	0.001	0.001	0.000	0.000	0.000
98	D	365	HIS	0	0.033	-0.091	29.189	-0.003	-0.003	0.000	0.000	0.000
99	D	365	HIS	0	-0.033	0.095	33.157	-0.005	-0.005	0.000	0.000	0.000
100	D	366	ALA	0	0.108	-0.077	29.137	-0.005	-0.005	0.000	0.000	0.000
101	D	366	ALA	0	-0.034	0.127	28.325	0.000	0.000	0.000	0.000	0.000
102	D	367	LYS	0	0.038	-0.095	27.062	-0.011	-0.011	0.000	0.000	0.000
103	D	367	LYS	1	0.757	1.014	21.943	-0.091	-0.091	0.000	0.000	0.000
104	D	368	LYS	0	0.109	-0.084	27.899	-0.005	-0.005	0.000	0.000	0.000
105	D	368	LYS	1	0.762	1.031	31.849	-0.033	-0.033	0.000	0.000	0.000
106	D	369	THR	0	-0.067	-0.123	31.391	-0.003	-0.003	0.000	0.000	0.000
107	D	369	THR	0	-0.042	0.041	32.894	-0.001	-0.001	0.000	0.000	0.000
108	D	370	SER	0	0.008	-0.053	29.483	-0.003	-0.003	0.000	0.000	0.000
109	D	370	SER	0	-0.038	0.085	29.776	-0.002	-0.002	0.000	0.000	0.000
110	D	371	ILE	0	0.058	-0.124	30.502	-0.009	-0.009	0.000	0.000	0.000
111	D	371	ILE	0	-0.049	0.114	33.842	0.000	0.000	0.000	0.000	0.000
112	D	372	TRP	0	0.078	-0.081	29.725	0.008	0.008	0.000	0.000	0.000
113	D	372	TRP	0	-0.063	0.062	27.425	0.002	0.002	0.000	0.000	0.000
114	D	373	ALA	0	0.103	-0.104	31.130	-0.005	-0.005	0.000	0.000	0.000
115	D	373	ALA	0	-0.051	0.108	33.344	0.001	0.001	0.000	0.000	0.000
116	D	374	VAL	0	0.031	-0.106	31.242	0.005	0.005	0.000	0.000	0.000
117	D	374	VAL	0	-0.074	0.109	30.490	-0.001	-0.001	0.000	0.000	0.000
118	D	375	LYS	0	0.120	-0.113	31.619	-0.001	-0.001	0.000	0.000	0.000
119	D	375	LYS	1	0.877	1.107	31.169	-0.024	-0.024	0.000	0.000	0.000
120	D	376	LYS	0	0.107	-0.090	33.467	-0.006	-0.006	0.000	0.000	0.000
121	D	376	LYS	1	0.731	0.982	37.364	-0.002	-0.002	0.000	0.000	0.000
122	D	377	ASP	0	0.013	-0.108	33.337	-0.006	-0.006	0.000	0.000	0.000
123	D	377	ASP	-1	-0.834	-0.789	31.798	0.001	0.001	0.000	0.000	0.000
124	D	378	SER	0	-0.013	-0.109	30.243	-0.005	-0.005	0.000	0.000	0.000
125	D	378	SER	0	0.014	0.102	29.609	0.000	0.000	0.000	0.000	0.000
126	D	379	SER	0	-0.030	-0.121	31.490	-0.009	-0.009	0.000	0.000	0.000
127	D	379	SER	0	-0.056	0.048	34.969	0.000	0.000	0.000	0.000	0.000
128	D	380	LYS	0	0.130	-0.071	33.842	-0.004	-0.004	0.000	0.000	0.000
129	D	380	LYS	1	0.872	1.074	35.380	0.036	0.036	0.000	0.000	0.000
130	D	381	ARG	0	0.090	-0.094	30.960	-0.003	-0.003	0.000	0.000	0.000
131	D	381	ARG	1	0.772	1.008	27.008	0.083	0.083	0.000	0.000	0.000
132	D	382	ILE	0	0.115	-0.082	29.638	-0.011	-0.011	0.000	0.000	0.000
133	D	382	ILE	0	-0.086	0.107	27.892	0.001	0.001	0.000	0.000	0.000
134	D	383	SER	0	0.085	-0.071	30.533	-0.006	-0.006	0.000	0.000	0.000
135	D	383	SER	0	-0.066	0.030	35.129	0.001	0.001	0.000	0.000	0.000
136	D	384	ASP	0	0.016	-0.076	33.786	0.000	0.000	0.000	0.000	0.000
137	D	384	ASP	-1	-0.890	-0.825	32.530	-0.073	-0.073	0.000	0.000	0.000
138	D	385	ALA	0	0.120	-0.077	29.244	-0.002	-0.002	0.000	0.000	0.000
139	D	385	ALA	0	-0.083	0.081	28.398	-0.001	-0.001	0.000	0.000	0.000
140	D	386	TYR	0	0.105	-0.100	30.553	-0.009	-0.009	0.000	0.000	0.000
141	D	386	TYR	0	-0.098	0.092	30.602	0.003	0.003	0.000	0.000	0.000
142	D	387	LYS	0	0.027	-0.110	31.690	-0.002	-0.002	0.000	0.000	0.000
143	D	387	LYS	1	0.706	0.953	35.471	0.047	0.047	0.000	0.000	0.000
144	D	388	LYS	0	0.012	-0.091	32.424	0.002	0.002	0.000	0.000	0.000
145	D	388	LYS	1	0.737	0.969	32.140	0.078	0.078	0.000	0.000	0.000
146	D	389	ALA	0	0.125	-0.097	28.232	-0.004	-0.004	0.000	0.000	0.000
147	D	389	ALA	0	-0.093	0.098	27.240	-0.002	-0.002	0.000	0.000	0.000
148	D	390	SER	0	-0.002	-0.079	25.902	0.012	0.012	0.000	0.000	0.000
149	D	390	SER	0	-0.078	0.058	25.283	0.003	0.003	0.000	0.000	0.000
150	D	391	VAL	0	0.134	-0.089	25.036	-0.018	-0.018	0.000	0.000	0.000
151	D	391	VAL	0	-0.093	0.132	26.270	0.002	0.002	0.000	0.000	0.000
152	D	392	TYR	0	0.015	-0.117	21.762	0.011	0.011	0.000	0.000	0.000
153	D	392	TYR	0	-0.091	0.091	21.095	-0.001	-0.001	0.000	0.000	0.000
154	D	393	PHE	0	0.064	-0.109	22.684	-0.008	-0.008	0.000	0.000	0.000
155	D	393	PHE	0	-0.038	0.105	23.728	0.002	0.002	0.000	0.000	0.000
156	D	394	ILE	0	0.105	-0.081	18.371	0.000	0.000	0.000	0.000	0.000
157	D	394	ILE	0	-0.088	0.097	16.158	-0.005	-0.005	0.000	0.000	0.000
158	D	395	PHE	0	0.100	-0.064	19.548	0.001	0.001	0.000	0.000	0.000
159	D	395	PHE	0	-0.134	0.056	21.070	0.000	0.000	0.000	0.000	0.000
160	D	396	VAL	0	0.053	-0.115	19.007	0.015	0.015	0.000	0.000	0.000
161	D	396	VAL	0	-0.029	0.122	17.176	0.000	0.000	0.000	0.000	0.000
162	D	397	ALA	0	0.174	-0.073	19.725	-0.025	-0.025	0.000	0.000	0.000
163	D	397	ALA	0	-0.126	0.089	20.714	0.004	0.004	0.000	0.000	0.000
164	D	398	GLN	0	0.093	-0.102	21.136	0.026	0.026	0.000	0.000	0.000
165	D	398	GLN	0	-0.083	0.098	24.031	-0.015	-0.015	0.000	0.000	0.000
166	D	399	GLN	0	0.099	-0.090	23.476	0.001	0.001	0.000	0.000	0.000
167	D	399	GLN	0	-0.114	0.087	24.393	0.000	0.000	0.000	0.000	0.000
168	D	400	THR	0	-0.063	-0.107	20.439	0.003	0.003	0.000	0.000	0.000
169	D	400	THR	0	-0.017	0.036	19.665	-0.013	-0.013	0.000	0.000	0.000
170	D	401	TYR	0	0.038	-0.066	17.307	0.047	0.047	0.000	0.000	0.000
171	D	401	TYR	0	-0.097	0.073	16.593	0.007	0.007	0.000	0.000	0.000
172	D	402	ASN	0	0.132	-0.114	15.979	0.042	0.042	0.000	0.000	0.000
173	D	402	ASN	0	-0.084	0.076	18.369	0.025	0.025	0.000	0.000	0.000
174	D	403	ALA	0	0.159	-0.054	15.194	-0.048	-0.048	0.000	0.000	0.000
175	D	403	ALA	0	-0.062	0.116	14.479	-0.001	-0.001	0.000	0.000	0.000
176	D	404	LEU	0	-0.009	-0.130	16.487	0.027	0.027	0.000	0.000	0.000
177	D	404	LEU	0	-0.085	0.121	20.263	-0.005	-0.005	0.000	0.000	0.000
178	D	405	GLY	0	0.071	-0.110	18.505	-0.005	-0.005	0.000	0.000	0.000
179	D	406	TYR	0	0.021	0.017	18.432	0.007	0.007	0.000	0.000	0.000
180	D	406	TYR	0	-0.063	0.063	15.129	-0.016	-0.016	0.000	0.000	0.000
181	D	407	ALA	0	0.127	-0.107	19.628	-0.002	-0.002	0.000	0.000	0.000
182	D	407	ALA	0	-0.050	0.120	23.639	0.003	0.003	0.000	0.000	0.000
183	D	408	GLN	0	0.108	-0.070	22.804	-0.010	-0.010	0.000	0.000	0.000
184	D	408	GLN	0	-0.089	0.100	24.335	0.000	0.000	0.000	0.000	0.000
185	D	409	VAL	0	0.077	-0.120	25.078	0.011	0.011	0.000	0.000	0.000
186	D	409	VAL	0	-0.067	0.135	26.814	0.000	0.000	0.000	0.000	0.000
187	D	410	VAL	0	-0.012	-0.111	28.446	-0.009	-0.009	0.000	0.000	0.000
188	D	410	VAL	0	-0.108	0.099	29.230	0.000	0.000	0.000	0.000	0.000
189	D	411	SER	0	0.060	-0.107	31.586	0.002	0.002	0.000	0.000	0.000
190	D	411	SER	0	-0.041	0.056	35.014	0.002	0.002	0.000	0.000	0.000
191	D	412	ASP	0	0.151	-0.028	33.293	-0.002	-0.002	0.000	0.000	0.000
192	D	412	ASP	-1	-0.835	-0.753	36.066	-0.042	-0.042	0.000	0.000	0.000
193	D	413	LEU	0	0.062	-0.112	35.494	0.003	0.003	0.000	0.000	0.000
194	D	413	LEU	0	-0.111	0.096	32.870	0.000	0.000	0.000	0.000	0.000
195	D	414	ASN	0	0.106	-0.076	36.335	-0.001	-0.001	0.000	0.000	0.000
196	D	414	ASN	0	-0.072	0.120	39.025	0.001	0.001	0.000	0.000	0.000
197	D	415	SER	0	0.087	-0.069	39.334	0.002	0.002	0.000	0.000	0.000
198	D	415	SER	0	-0.041	0.072	41.767	-0.001	-0.001	0.000	0.000	0.000
199	D	416	THR	0	-0.027	-0.091	41.350	0.003	0.003	0.000	0.000	0.000
200	D	416	THR	0	-0.061	0.037	43.318	0.000	0.000	0.000	0.000	0.000
201	D	417	GLU	0	0.085	-0.055	39.809	0.002	0.002	0.000	0.000	0.000
202	D	417	GLU	-1	-1.039	-0.890	39.068	-0.007	-0.007	0.000	0.000	0.000
203	D	418	LEU	0	0.099	-0.128	37.754	-0.001	-0.001	0.000	0.000	0.000
204	D	418	LEU	0	-0.091	0.123	36.994	0.000	0.000	0.000	0.000	0.000
205	D	419	PRO	0	-0.006	-0.090	34.122	0.001	0.001	0.000	0.000	0.000
206	D	420	PHE	0	0.110	0.030	37.294	0.000	0.000	0.000	0.000	0.000
207	D	420	PHE	0	-0.065	0.073	36.435	0.001	0.001	0.000	0.000	0.000
208	D	421	TRP	0	0.070	-0.060	35.421	0.000	0.000	0.000	0.000	0.000
209	D	421	TRP	0	-0.120	0.074	31.060	0.001	0.001	0.000	0.000	0.000
210	D	422	SER	0	-0.027	-0.085	35.834	0.005	0.005	0.000	0.000	0.000
211	D	422	SER	0	-0.053	0.040	36.176	-0.002	-0.002	0.000	0.000	0.000
212	D	423	ASP	0	0.085	-0.077	36.802	0.001	0.001	0.000	0.000	0.000
213	D	423	ASP	-1	-0.835	-0.769	35.708	0.025	0.025	0.000	0.000	0.000
214	D	424	SER	0	0.083	-0.074	38.691	-0.004	-0.004	0.000	0.000	0.000
215	D	424	SER	0	-0.001	0.096	40.933	0.001	0.001	0.000	0.000	0.000
216	D	425	SER	0	-0.005	-0.109	36.754	-0.004	-0.004	0.000	0.000	0.000
217	D	425	SER	0	-0.061	0.039	35.861	0.001	0.001	0.000	0.000	0.000
218	D	426	HIS	0	0.034	-0.096	35.727	-0.004	-0.004	0.000	0.000	0.000
219	D	426	HIS	0	-0.014	0.143	32.339	0.000	0.000	0.000	0.000	0.000
220	D	427	ALA	0	0.062	-0.115	36.182	0.001	0.001	0.000	0.000	0.000
221	D	427	ALA	0	-0.045	0.110	36.464	-0.001	-0.001	0.000	0.000	0.000
222	D	428	GLY	0	-0.043	-0.118	36.579	-0.001	-0.001	0.000	0.000	0.000
223	D	429	GLY	0	0.024	0.012	35.069	0.002	0.002	0.000	0.000	0.000
224	D	430	VAL	0	0.009	-0.021	32.437	-0.003	-0.003	0.000	0.000	0.000
225	D	430	VAL	0	-0.053	0.102	30.568	-0.001	-0.001	0.000	0.000	0.000
226	D	431	ARG	0	0.164	-0.070	32.491	0.006	0.006	0.000	0.000	0.000
227	D	431	ARG	1	0.835	1.045	33.136	0.027	0.027	0.000	0.000	0.000
228	D	432	ILE	0	0.000	-0.101	28.066	-0.008	-0.008	0.000	0.000	0.000
229	D	432	ILE	0	-0.066	0.099	26.268	0.000	0.000	0.000	0.000	0.000
230	D	433	LYS	0	0.169	-0.089	27.155	0.008	0.008	0.000	0.000	0.000
231	D	433	LYS	1	0.785	1.044	24.662	0.082	0.082	0.000	0.000	0.000
232	D	434	TRP	0	0.097	-0.107	23.816	-0.015	-0.015	0.000	0.000	0.000
233	D	434	TRP	0	-0.090	0.099	22.136	0.002	0.002	0.000	0.000	0.000
234	D	435	ILE	0	0.023	-0.102	20.855	0.001	0.001	0.000	0.000	0.000
235	D	435	ILE	0	-0.107	0.089	19.153	-0.004	-0.004	0.000	0.000	0.000
236	D	436	LYS	0	0.005	-0.152	17.800	-0.009	-0.009	0.000	0.000	0.000
237	D	436	LYS	1	0.872	1.069	16.108	0.074	0.074	0.000	0.000	0.000
238	D	437	THR	0	0.059	-0.057	19.336	-0.003	-0.003	0.000	0.000	0.000
239	D	437	THR	0	-0.024	0.081	22.153	0.001	0.001	0.000	0.000	0.000
240	D	438	CYS	0	0.061	-0.100	17.649	-0.003	-0.003	0.000	0.000	0.000
241	D	438	CYS	0	-0.174	0.064	17.033	-0.001	-0.001	0.000	0.000	0.000
242	D	439	ASN	0	0.166	-0.071	18.577	-0.023	-0.023	0.000	0.000	0.000
243	D	439	ASN	0	-0.081	0.089	20.612	0.014	0.014	0.000	0.000	0.000
244	D	440	LEU	0	-0.012	-0.126	15.062	0.003	0.003	0.000	0.000	0.000
245	D	440	LEU	0	-0.057	0.105	14.139	0.003	0.003	0.000	0.000	0.000
246	D	441	PHE	0	0.175	-0.065	14.429	-0.053	-0.053	0.000	0.000	0.000
247	D	441	PHE	0	-0.042	0.131	12.946	0.029	0.029	0.000	0.000	0.000
248	D	442	SER	0	-0.002	-0.098	10.078	0.097	0.097	0.000	0.000	0.000
249	D	442	SER	0	-0.049	0.060	8.326	0.113	0.113	0.000	0.000	0.000
250	D	443	ALA	0	0.140	-0.055	9.784	-0.267	-0.267	0.000	0.000	0.000
251	D	443	ALA	0	-0.069	0.105	8.738	0.066	0.066	0.000	0.000	0.000
252	D	444	GLU	0	0.153	-0.082	7.586	-0.140	-0.140	0.000	0.000	0.000
253	D	444	GLU	-1	-0.778	-0.713	5.458	-1.049	-1.049	0.000	0.000	0.000
254	D	445	ILE	0	0.071	-0.086	8.976	-0.225	-0.225	0.000	0.000	0.000
255	D	445	ILE	0	-0.091	0.078	10.091	0.000	0.000	0.000	0.000	0.000
256	D	446	SER	0	0.112	-0.063	11.655	-0.115	-0.115	0.000	0.000	0.000
257	D	446	SER	0	-0.037	0.074	13.404	0.010	0.010	0.000	0.000	0.000
258	D	447	GLU	0	0.048	-0.097	11.767	-0.065	-0.065	0.000	0.000	0.000
259	D	447	GLU	-1	-1.024	-0.854	10.008	0.355	0.355	0.000	0.000	0.000
260	D	448	ILE	0	0.083	-0.081	12.286	-0.042	-0.042	0.000	0.000	0.000
261	D	448	ILE	0	-0.130	0.051	9.992	-0.024	-0.024	0.000	0.000	0.000
262	D	449	VAL	0	0.083	-0.094	13.778	-0.042	-0.042	0.000	0.000	0.000
263	D	449	VAL	0	-0.098	0.091	15.433	-0.002	-0.002	0.000	0.000	0.000
264	D	450	SER	0	0.079	-0.102	16.211	-0.027	-0.027	0.000	0.000	0.000
265	D	450	SER	0	-0.061	0.048	16.173	0.017	0.017	0.000	0.000	0.000
266	D	451	HIS	0	-0.009	-0.070	16.847	0.007	0.007	0.000	0.000	0.000
267	D	451	HIS	0	-0.101	0.070	14.212	-0.022	-0.022	0.000	0.000	0.000
268	D	452	MET	0	0.155	-0.028	18.009	-0.027	-0.027	0.000	0.000	0.000
269	D	452	MET	0	-0.097	0.078	17.182	0.006	0.006	0.000	0.000	0.000
270	D	453	ASP	0	0.062	-0.096	19.134	-0.026	-0.026	0.000	0.000	0.000
271	D	453	ASP	-1	-0.903	-0.771	23.611	-0.022	-0.022	0.000	0.000	0.000
272	D	454	HIS	0	-0.030	-0.124	21.783	0.012	0.012	0.000	0.000	0.000
273	D	454	HIS	0	-0.117	0.067	23.896	-0.006	-0.006	0.000	0.000	0.000
274	D	455	GLY	0	0.033	-0.113	19.764	0.000	0.000	0.000	0.000	0.000
275	D	456	SER	0	0.012	0.030	20.836	0.021	0.021	0.000	0.000	0.000
276	D	456	SER	0	-0.041	0.054	24.057	0.003	0.003	0.000	0.000	0.000
277	D	457	GLU	0	0.086	-0.094	20.701	-0.016	-0.016	0.000	0.000	0.000
278	D	457	GLU	-1	-0.914	-0.794	21.624	0.101	0.101	0.000	0.000	0.000
279	D	458	ALA	0	0.090	-0.112	20.670	-0.018	-0.018	0.000	0.000	0.000
280	D	458	ALA	0	-0.085	0.083	19.985	-0.001	-0.001	0.000	0.000	0.000
281	D	459	ARG	0	0.130	-0.092	22.015	0.016	0.016	0.000	0.000	0.000
282	D	459	ARG	1	0.702	0.955	26.122	0.015	0.015	0.000	0.000	0.000
283	D	460	ASP	0	0.083	-0.135	24.890	-0.011	-0.011	0.000	0.000	0.000
284	D	460	ASP	-1	-0.892	-0.796	26.382	0.023	0.023	0.000	0.000	0.000
285	D	461	GLY	0	-0.039	-0.110	25.885	-0.006	-0.006	0.000	0.000	0.000
286	D	462	MET	0	0.085	0.000	25.165	-0.010	-0.010	0.000	0.000	0.000
287	D	462	MET	0	-0.137	0.118	22.629	0.007	0.007	0.000	0.000	0.000
288	D	463	GLU	0	0.053	-0.104	23.570	0.002	0.002	0.000	0.000	0.000
289	D	463	GLU	-1	-0.815	-0.740	23.564	-0.107	-0.107	0.000	0.000	0.000
290	D	464	MET	0	0.054	-0.082	19.490	0.014	0.014	0.000	0.000	0.000
291	D	464	MET	0	-0.112	0.092	17.857	-0.007	-0.007	0.000	0.000	0.000
292	D	465	MET	0	0.074	-0.123	18.576	0.010	0.010	0.000	0.000	0.000
293	D	465	MET	0	-0.068	0.130	16.821	-0.018	-0.018	0.000	0.000	0.000
294	D	466	TYR	0	0.073	-0.118	17.863	-0.002	-0.002	0.000	0.000	0.000
295	D	466	TYR	0	-0.089	0.083	16.460	-0.001	-0.001	0.000	0.000	0.000
296	D	467	ASP	0	0.063	-0.119	14.293	0.005	0.005	0.000	0.000	0.000
297	D	467	ASP	-1	-0.790	-0.740	13.229	-0.535	-0.535	0.000	0.000	0.000
298	D	468	GLU	0	0.082	-0.117	13.049	-0.116	-0.116	0.000	0.000	0.000
299	D	468	GLU	-1	-0.856	-0.779	14.904	-0.174	-0.174	0.000	0.000	0.000
300	D	469	GLY	0	0.087	-0.082	13.597	0.008	0.008	0.000	0.000	0.000
301	D	470	SER	0	0.053	0.026	14.174	0.044	0.044	0.000	0.000	0.000
302	D	470	SER	0	-0.058	0.073	14.033	-0.020	-0.020	0.000	0.000	0.000
303	D	471	ARG	0	0.086	-0.087	10.039	-0.036	-0.036	0.000	0.000	0.000
304	D	471	ARG	1	0.718	0.972	3.401	3.164	3.621	0.000	-0.228	-0.229
305	D	472	LEU	0	0.044	-0.112	9.812	-0.026	-0.026	0.000	0.000	0.000
306	D	472	LEU	0	-0.041	0.117	11.735	0.017	0.017	0.000	0.000	0.000
307	D	473	CYS	0	0.123	-0.126	11.997	0.086	0.086	0.000	0.000	0.000
308	D	473	CYS	0	-0.148	0.087	14.266	0.016	0.016	0.000	0.000	0.000
309	D	474	THR	0	-0.024	-0.116	9.665	0.137	0.137	0.000	0.000	0.000
310	D	474	THR	0	-0.058	0.066	7.867	-0.053	-0.053	0.000	0.000	0.000
311	D	475	LEU	0	0.076	-0.104	7.793	-0.036	-0.036	0.000	0.000	0.000
312	D	475	LEU	0	-0.097	0.108	5.571	0.094	0.094	0.000	0.000	0.000
313	D	476	ILE	0	0.127	-0.066	8.721	0.221	0.221	0.000	0.000	0.000
314	D	476	ILE	0	-0.082	0.090	12.842	0.004	0.004	0.000	0.000	0.000
315	D	477	ASN	0	0.031	-0.101	11.989	0.085	0.085	0.000	0.000	0.000
316	D	477	ASN	0	-0.079	0.090	11.476	0.051	0.051	0.000	0.000	0.000
317	D	478	TYR	0	0.131	-0.059	7.835	0.008	0.008	0.000	0.000	0.000
318	D	478	TYR	0	-0.060	0.099	5.067	0.165	0.165	0.000	0.000	0.000
319	D	479	ALA	0	0.103	-0.090	9.322	0.110	0.110	0.000	0.000	0.000
320	D	479	ALA	0	-0.068	0.101	10.530	0.003	0.003	0.000	0.000	0.000
321	D	480	ILE	0	0.102	-0.093	11.059	0.054	0.054	0.000	0.000	0.000
322	D	480	ILE	0	-0.106	0.097	14.602	-0.007	-0.007	0.000	0.000	0.000
323	D	481	MET	0	0.089	-0.115	12.612	0.024	0.024	0.000	0.000	0.000
324	D	481	MET	0	-0.123	0.098	11.832	-0.010	-0.010	0.000	0.000	0.000
325	D	482	LYS	0	0.111	-0.064	10.579	-0.049	-0.049	0.000	0.000	0.000
326	D	482	LYS	1	0.815	1.039	7.402	-1.554	-1.554	0.000	0.000	0.000
327	D	483	ARG	0	0.041	-0.093	11.729	0.041	0.041	0.000	0.000	0.000
328	D	483	ARG	1	0.858	1.056	15.050	-0.368	-0.368	0.000	0.000	0.000
329	D	484	ILE	0	-0.102	-0.151	14.929	-0.009	-0.009	0.000	0.000	0.000
330	D	484	ILE	0	0.005	0.017	16.243	-0.008	-0.008	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:314:PRO)