FMO DATABASE

FMODB ID: 173LZ

Calculation Name: 5DFW-H-Xray372

Preferred Name: CD81 antigen

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 5DFW

Chain ID: H

ChEMBL ID: CHEMBL1075180

UniProt ID: P60033

Base Structure: X-ray

Registration Date: 2023-06-26

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

DOI:

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	220
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2615980.229335
FMO2-HF: Nuclear repulsion	2530237.283566
FMO2-HF: Total energy	-85742.945769
FMO2-MP2: Total energy	-85994.183754

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(H:102:VAL)

Summations of interaction energy for fragment #1(H:102:VAL)

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.
-1.353	0.345	-0.014	-0.828	-0.855	0.001

Interaction energy analysis for fragmet #1(H:102:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.017

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	H	104	LEU	0	0.010	0.012	3.883	-2.444	-0.942	-0.017	-0.755	-0.729	0.001
4	H	105	HIS	0	0.019	0.024	5.909	0.083	0.083	0.000	0.000	0.000	0.000
5	H	106	GLN	0	0.022	-0.008	7.506	0.122	0.122	0.000	0.000	0.000	0.000
6	H	107	SER	0	-0.038	0.014	11.286	-0.028	-0.028	0.000	0.000	0.000	0.000
7	H	108	ALA	0	0.046	0.008	14.178	0.040	0.040	0.000	0.000	0.000	0.000
8	H	109	ALA	0	-0.016	-0.005	16.210	0.009	0.009	0.000	0.000	0.000	0.000
9	H	110	GLN	0	-0.024	-0.013	19.529	-0.013	-0.013	0.000	0.000	0.000	0.000
10	H	111	LEU	0	-0.014	0.000	22.851	0.012	0.012	0.000	0.000	0.000	0.000
11	H	112	VAL	0	-0.003	-0.005	26.373	-0.007	-0.007	0.000	0.000	0.000	0.000
12	H	113	GLN	0	0.029	0.015	29.150	0.004	0.004	0.000	0.000	0.000	0.000
13	H	114	PRO	0	-0.031	-0.036	32.649	-0.002	-0.002	0.000	0.000	0.000	0.000
14	H	115	GLY	0	0.007	0.008	33.783	-0.003	-0.003	0.000	0.000	0.000	0.000
15	H	116	ALA	0	-0.020	0.008	29.982	-0.003	-0.003	0.000	0.000	0.000	0.000
16	H	117	SER	0	-0.001	-0.018	28.668	0.005	0.005	0.000	0.000	0.000	0.000
17	H	118	VAL	0	-0.019	-0.002	23.531	-0.006	-0.006	0.000	0.000	0.000	0.000
18	H	119	ARG	1	0.964	0.987	19.608	0.109	0.109	0.000	0.000	0.000	0.000
19	H	120	LEU	0	-0.008	0.025	17.924	-0.010	-0.010	0.000	0.000	0.000	0.000
20	H	121	SER	0	0.019	-0.019	13.434	0.003	0.003	0.000	0.000	0.000	0.000
21	H	122	CYS	0	-0.035	-0.001	11.631	-0.002	-0.002	0.000	0.000	0.000	0.000
22	H	123	THR	0	-0.007	0.008	7.684	0.034	0.034	0.000	0.000	0.000	0.000
23	H	124	THR	0	0.004	-0.004	7.494	-0.075	-0.075	0.000	0.000	0.000	0.000
24	H	125	SER	0	0.037	0.038	3.372	-0.211	-0.015	0.003	-0.073	-0.126	0.000
25	H	151	GLY	0	0.007	-0.015	5.651	-0.149	-0.149	0.000	0.000	0.000	0.000
26	H	152	PHE	0	-0.007	-0.007	6.624	0.394	0.394	0.000	0.000	0.000	0.000
27	H	153	ASN	0	0.034	0.041	9.712	-0.162	-0.162	0.000	0.000	0.000	0.000
28	H	154	PHE	0	0.035	-0.001	11.789	0.030	0.030	0.000	0.000	0.000	0.000
29	H	155	LYS	1	0.886	0.942	13.729	0.138	0.138	0.000	0.000	0.000	0.000
30	H	156	ASP	-1	-0.904	-0.931	16.885	0.007	0.007	0.000	0.000	0.000	0.000
31	H	196	SER	0	-0.036	-0.006	15.700	0.035	0.035	0.000	0.000	0.000	0.000
32	H	197	TYR	0	0.006	0.010	17.250	-0.014	-0.014	0.000	0.000	0.000	0.000
33	H	198	LEU	0	-0.019	-0.011	12.913	0.043	0.043	0.000	0.000	0.000	0.000
34	H	199	HIS	0	0.031	0.024	16.653	-0.041	-0.041	0.000	0.000	0.000	0.000
35	H	201	TRP	0	0.016	0.015	15.565	0.028	0.028	0.000	0.000	0.000	0.000
36	H	202	VAL	0	-0.015	-0.010	18.193	-0.008	-0.008	0.000	0.000	0.000	0.000
37	H	203	LYS	1	0.865	0.958	19.331	-0.074	-0.074	0.000	0.000	0.000	0.000
38	H	204	GLN	0	0.063	0.037	20.267	0.026	0.026	0.000	0.000	0.000	0.000
39	H	205	ARG	1	0.890	0.953	22.593	-0.085	-0.085	0.000	0.000	0.000	0.000
40	H	206	PRO	0	0.018	0.012	25.455	0.009	0.009	0.000	0.000	0.000	0.000
41	H	207	ALA	0	-0.042	-0.033	26.352	-0.007	-0.007	0.000	0.000	0.000	0.000
42	H	208	GLN	0	0.014	0.016	27.048	0.001	0.001	0.000	0.000	0.000	0.000
43	H	209	GLY	0	0.014	0.006	25.798	0.012	0.012	0.000	0.000	0.000	0.000
44	H	210	LEU	0	-0.069	-0.025	20.162	-0.003	-0.003	0.000	0.000	0.000	0.000
45	H	211	GLU	-1	-0.839	-0.944	23.414	0.090	0.090	0.000	0.000	0.000	0.000
46	H	212	TRP	0	0.014	0.003	21.514	-0.001	-0.001	0.000	0.000	0.000	0.000
47	H	213	ILE	0	-0.034	-0.013	21.209	-0.015	-0.015	0.000	0.000	0.000	0.000
48	H	214	GLY	0	0.087	0.014	22.715	-0.014	-0.014	0.000	0.000	0.000	0.000
49	H	251	ARG	1	0.763	0.874	20.825	-0.055	-0.055	0.000	0.000	0.000	0.000
50	H	252	ILE	0	-0.017	0.007	19.128	-0.012	-0.012	0.000	0.000	0.000	0.000
51	H	253	ASP	-1	-0.825	-0.903	20.203	0.054	0.054	0.000	0.000	0.000	0.000
52	H	254	THR	0	-0.063	-0.080	17.053	-0.002	-0.002	0.000	0.000	0.000	0.000
53	H	255	GLY	0	0.073	0.056	20.294	-0.016	-0.016	0.000	0.000	0.000	0.000
54	H	288	ASN	0	-0.091	-0.067	22.695	-0.009	-0.009	0.000	0.000	0.000	0.000
55	H	289	GLY	0	0.027	0.025	23.727	-0.004	-0.004	0.000	0.000	0.000	0.000
56	H	290	ASN	0	0.011	0.022	24.750	0.011	0.011	0.000	0.000	0.000	0.000
57	H	291	VAL	0	-0.010	-0.007	23.934	0.006	0.006	0.000	0.000	0.000	0.000
58	H	292	LYS	1	0.901	0.960	25.570	-0.080	-0.080	0.000	0.000	0.000	0.000
59	H	293	PHE	0	0.066	0.030	24.538	0.007	0.007	0.000	0.000	0.000	0.000
60	H	294	ASP	-1	-0.781	-0.868	27.535	0.080	0.080	0.000	0.000	0.000	0.000
61	H	295	PRO	0	-0.002	-0.023	29.301	-0.006	-0.006	0.000	0.000	0.000	0.000
62	H	296	LYS	1	0.828	0.917	29.535	-0.087	-0.087	0.000	0.000	0.000	0.000
63	H	297	PHE	0	-0.053	-0.035	26.976	-0.004	-0.004	0.000	0.000	0.000	0.000
64	H	298	GLN	0	-0.068	-0.037	29.661	-0.006	-0.006	0.000	0.000	0.000	0.000
65	H	299	ASP	-1	-0.852	-0.919	31.286	0.018	0.018	0.000	0.000	0.000	0.000
66	H	301	LYS	1	0.818	0.917	29.250	-0.040	-0.040	0.000	0.000	0.000	0.000
67	H	302	ALA	0	-0.019	-0.008	25.510	-0.005	-0.005	0.000	0.000	0.000	0.000
68	H	303	THR	0	0.044	0.014	24.915	-0.005	-0.005	0.000	0.000	0.000	0.000
69	H	304	ILE	0	-0.022	-0.005	19.927	0.000	0.000	0.000	0.000	0.000	0.000
70	H	305	THR	0	0.007	0.020	20.831	-0.003	-0.003	0.000	0.000	0.000	0.000
71	H	306	THR	0	0.014	-0.009	17.122	0.000	0.000	0.000	0.000	0.000	0.000
72	H	307	ASP	-1	-0.851	-0.886	16.138	-0.221	-0.221	0.000	0.000	0.000	0.000
73	H	308	ILE	0	0.049	0.013	15.193	-0.035	-0.035	0.000	0.000	0.000	0.000
74	H	309	PRO	0	-0.022	-0.001	14.608	-0.036	-0.036	0.000	0.000	0.000	0.000
75	H	310	SER	0	-0.038	-0.037	12.575	-0.055	-0.055	0.000	0.000	0.000	0.000
76	H	311	MET	0	-0.060	-0.032	8.643	-0.085	-0.085	0.000	0.000	0.000	0.000
77	H	312	THR	0	0.017	-0.001	10.945	-0.054	-0.054	0.000	0.000	0.000	0.000
78	H	313	ALA	0	0.006	-0.004	13.247	0.038	0.038	0.000	0.000	0.000	0.000
79	H	314	TYR	0	-0.031	-0.032	15.427	-0.011	-0.011	0.000	0.000	0.000	0.000
80	H	315	LEU	0	0.046	0.030	18.260	0.012	0.012	0.000	0.000	0.000	0.000
81	H	316	HIS	0	-0.066	-0.063	20.720	-0.006	-0.006	0.000	0.000	0.000	0.000
82	H	317	LEU	0	0.006	0.012	23.403	0.009	0.009	0.000	0.000	0.000	0.000
83	H	318	SER	0	0.040	0.019	26.306	-0.006	-0.006	0.000	0.000	0.000	0.000
84	H	319	ASN	0	0.008	-0.013	29.931	0.003	0.003	0.000	0.000	0.000	0.000
85	H	320	LEU	0	-0.020	0.011	26.874	0.005	0.005	0.000	0.000	0.000	0.000
86	H	321	THR	0	0.015	0.003	31.236	-0.002	-0.002	0.000	0.000	0.000	0.000
87	H	322	SER	0	0.058	0.010	30.922	0.003	0.003	0.000	0.000	0.000	0.000
88	H	323	GLU	-1	-0.971	-0.987	30.672	0.058	0.058	0.000	0.000	0.000	0.000
89	H	324	ASP	-1	-0.796	-0.891	27.363	0.050	0.050	0.000	0.000	0.000	0.000
90	H	325	THR	0	0.014	0.036	25.938	0.001	0.001	0.000	0.000	0.000	0.000
91	H	326	ALA	0	-0.019	-0.014	23.552	0.006	0.006	0.000	0.000	0.000	0.000
92	H	327	VAL	0	-0.006	0.018	17.514	-0.014	-0.014	0.000	0.000	0.000	0.000
93	H	328	TYR	0	-0.004	-0.016	18.642	0.007	0.007	0.000	0.000	0.000	0.000
94	H	329	TYR	0	0.001	-0.011	14.244	0.004	0.004	0.000	0.000	0.000	0.000
95	H	331	VAL	0	0.018	-0.014	12.651	0.103	0.103	0.000	0.000	0.000	0.000
96	H	332	PRO	0	0.025	0.028	10.060	-0.076	-0.076	0.000	0.000	0.000	0.000
97	H	351	TYR	0	-0.011	-0.030	13.371	0.077	0.077	0.000	0.000	0.000	0.000
98	H	352	GLY	0	0.039	0.018	15.594	-0.055	-0.055	0.000	0.000	0.000	0.000
99	H	353	TYR	0	-0.031	-0.022	13.600	-0.020	-0.020	0.000	0.000	0.000	0.000
100	H	396	GLY	0	-0.004	0.000	13.505	0.048	0.048	0.000	0.000	0.000	0.000
101	H	397	PHE	0	-0.046	-0.032	13.690	-0.048	-0.048	0.000	0.000	0.000	0.000
102	H	398	HIS	0	0.003	0.005	9.544	0.286	0.286	0.000	0.000	0.000	0.000
103	H	399	SER	0	0.025	0.005	8.103	-0.327	-0.327	0.000	0.000	0.000	0.000
104	H	401	TRP	0	-0.008	-0.011	9.769	-0.020	-0.020	0.000	0.000	0.000	0.000
105	H	402	GLY	0	0.019	0.019	8.993	0.206	0.206	0.000	0.000	0.000	0.000
106	H	403	ASP	-1	-0.935	-0.980	9.606	0.229	0.229	0.000	0.000	0.000	0.000
107	H	404	GLY	0	0.010	0.000	11.151	-0.022	-0.022	0.000	0.000	0.000	0.000
108	H	405	THR	0	-0.046	-0.019	14.327	-0.031	-0.031	0.000	0.000	0.000	0.000
109	H	406	THR	0	-0.002	-0.008	16.779	0.014	0.014	0.000	0.000	0.000	0.000
110	H	407	LEU	0	0.011	0.022	20.120	-0.019	-0.019	0.000	0.000	0.000	0.000
111	H	408	THR	0	-0.041	-0.035	23.144	0.008	0.008	0.000	0.000	0.000	0.000
112	H	409	VAL	0	0.038	0.020	26.470	-0.008	-0.008	0.000	0.000	0.000	0.000
113	H	410	SER	0	-0.004	-0.007	29.808	0.006	0.006	0.000	0.000	0.000	0.000
114	H	411	SER	0	0.001	0.000	32.728	-0.005	-0.005	0.000	0.000	0.000	0.000
115	H	501	ASP	-1	-0.909	-0.971	31.887	0.092	0.092	0.000	0.000	0.000	0.000
116	H	502	ILE	0	-0.012	0.001	29.343	-0.001	-0.001	0.000	0.000	0.000	0.000
117	H	503	GLN	0	0.020	0.033	30.247	0.010	0.010	0.000	0.000	0.000	0.000
118	H	504	MET	0	-0.063	-0.014	26.729	0.005	0.005	0.000	0.000	0.000	0.000
119	H	505	THR	0	-0.005	-0.004	30.171	-0.006	-0.006	0.000	0.000	0.000	0.000
120	H	506	GLN	0	-0.024	-0.055	25.862	0.011	0.011	0.000	0.000	0.000	0.000
121	H	507	SER	0	-0.057	-0.010	30.301	-0.014	-0.014	0.000	0.000	0.000	0.000
122	H	508	PRO	0	0.047	0.024	31.217	0.007	0.007	0.000	0.000	0.000	0.000
123	H	509	ALA	0	0.074	0.040	31.330	0.009	0.009	0.000	0.000	0.000	0.000
124	H	510	SER	0	-0.016	-0.011	31.106	0.006	0.006	0.000	0.000	0.000	0.000
125	H	511	LEU	0	-0.029	-0.024	30.193	-0.005	-0.005	0.000	0.000	0.000	0.000
126	H	512	SER	0	-0.035	-0.015	31.593	0.004	0.004	0.000	0.000	0.000	0.000
127	H	513	VAL	0	-0.006	0.003	30.249	-0.004	-0.004	0.000	0.000	0.000	0.000
128	H	514	SER	0	-0.064	-0.058	32.121	0.000	0.000	0.000	0.000	0.000	0.000
129	H	515	VAL	0	0.003	-0.025	28.493	0.003	0.003	0.000	0.000	0.000	0.000
130	H	516	GLY	0	-0.006	0.001	29.490	-0.009	-0.009	0.000	0.000	0.000	0.000
131	H	517	GLU	-1	-0.818	-0.876	31.001	0.110	0.110	0.000	0.000	0.000	0.000
132	H	518	THR	0	-0.023	-0.019	30.083	0.013	0.013	0.000	0.000	0.000	0.000
133	H	519	VAL	0	0.020	0.027	28.333	-0.009	-0.009	0.000	0.000	0.000	0.000
134	H	520	THR	0	-0.051	-0.051	29.128	0.009	0.009	0.000	0.000	0.000	0.000
135	H	521	ILE	0	-0.013	0.023	25.558	-0.011	-0.011	0.000	0.000	0.000	0.000
136	H	522	THR	0	0.000	-0.015	28.903	0.003	0.003	0.000	0.000	0.000	0.000
137	H	523	CYS	0	-0.048	-0.007	21.609	0.024	0.024	0.000	0.000	0.000	0.000
138	H	551	ARG	1	0.895	0.948	29.315	-0.103	-0.103	0.000	0.000	0.000	0.000
139	H	552	ALA	0	0.062	0.035	29.713	0.001	0.001	0.000	0.000	0.000	0.000
140	H	553	SER	0	0.031	0.015	31.559	-0.004	-0.004	0.000	0.000	0.000	0.000
141	H	556	GLU	-1	-0.925	-0.951	33.080	0.083	0.083	0.000	0.000	0.000	0.000
142	H	561	ASN	0	-0.019	-0.015	31.776	0.017	0.017	0.000	0.000	0.000	0.000
143	H	562	ILE	0	0.042	0.021	26.154	-0.003	-0.003	0.000	0.000	0.000	0.000
144	H	571	TYR	0	-0.013	-0.020	27.119	0.010	0.010	0.000	0.000	0.000	0.000
145	H	596	ARG	1	0.851	0.926	25.111	-0.180	-0.180	0.000	0.000	0.000	0.000
146	H	597	THR	0	-0.015	0.012	22.162	0.036	0.036	0.000	0.000	0.000	0.000
147	H	598	LEU	0	0.003	-0.007	22.541	-0.014	-0.014	0.000	0.000	0.000	0.000
148	H	599	ALA	0	-0.009	0.000	17.687	0.025	0.025	0.000	0.000	0.000	0.000
149	H	601	TRP	0	-0.013	-0.005	19.138	-0.042	-0.042	0.000	0.000	0.000	0.000
150	H	602	TYR	0	0.007	-0.014	14.962	0.080	0.080	0.000	0.000	0.000	0.000
151	H	603	LEU	0	0.004	0.005	17.369	-0.057	-0.057	0.000	0.000	0.000	0.000
152	H	604	GLN	0	0.010	-0.008	17.394	0.035	0.035	0.000	0.000	0.000	0.000
153	H	605	LYS	1	0.881	0.937	17.427	-0.369	-0.369	0.000	0.000	0.000	0.000
154	H	606	GLN	0	0.016	-0.021	19.146	0.016	0.016	0.000	0.000	0.000	0.000
155	H	607	GLY	0	0.007	0.008	20.083	0.002	0.002	0.000	0.000	0.000	0.000
156	H	608	LYS	1	0.943	0.989	13.725	-0.383	-0.383	0.000	0.000	0.000	0.000
157	H	609	SER	0	0.076	0.046	11.402	-0.035	-0.035	0.000	0.000	0.000	0.000
158	H	610	PRO	0	-0.081	-0.033	14.481	0.040	0.040	0.000	0.000	0.000	0.000
159	H	611	GLN	0	0.012	0.018	12.362	0.087	0.087	0.000	0.000	0.000	0.000
160	H	612	LEU	0	-0.021	-0.015	11.830	-0.112	-0.112	0.000	0.000	0.000	0.000
161	H	613	LEU	0	-0.035	-0.003	13.615	0.059	0.059	0.000	0.000	0.000	0.000
162	H	614	VAL	0	-0.008	-0.017	16.353	0.002	0.002	0.000	0.000	0.000	0.000
163	H	615	TYR	0	0.040	0.033	13.492	-0.049	-0.049	0.000	0.000	0.000	0.000
164	H	651	GLY	0	0.026	0.029	17.653	-0.024	-0.024	0.000	0.000	0.000	0.000
165	H	694	ALA	0	-0.016	-0.023	20.627	-0.006	-0.006	0.000	0.000	0.000	0.000
166	H	695	THR	0	-0.049	-0.056	22.598	-0.004	-0.004	0.000	0.000	0.000	0.000
167	H	696	THR	0	-0.006	0.019	16.723	-0.026	-0.026	0.000	0.000	0.000	0.000
168	H	697	LEU	0	0.003	0.013	16.961	0.033	0.033	0.000	0.000	0.000	0.000
169	H	698	ALA	0	0.000	0.000	12.119	0.005	0.005	0.000	0.000	0.000	0.000
170	H	699	ASP	-1	-0.929	-0.969	8.244	1.498	1.498	0.000	0.000	0.000	0.000
171	H	701	GLY	0	0.012	0.003	10.423	0.159	0.159	0.000	0.000	0.000	0.000
172	H	702	VAL	0	-0.060	-0.010	11.888	-0.077	-0.077	0.000	0.000	0.000	0.000
173	H	703	PRO	0	-0.004	0.000	14.843	-0.051	-0.051	0.000	0.000	0.000	0.000
174	H	704	SER	0	0.068	0.003	18.163	-0.003	-0.003	0.000	0.000	0.000	0.000
175	H	705	ARG	1	0.752	0.879	19.845	-0.270	-0.270	0.000	0.000	0.000	0.000
176	H	706	PHE	0	0.004	0.015	18.990	-0.017	-0.017	0.000	0.000	0.000	0.000
177	H	707	SER	0	0.002	-0.003	21.905	0.001	0.001	0.000	0.000	0.000	0.000
178	H	708	GLY	0	0.063	0.053	22.947	-0.012	-0.012	0.000	0.000	0.000	0.000
179	H	709	SER	0	-0.054	-0.038	24.000	-0.017	-0.017	0.000	0.000	0.000	0.000
180	H	710	GLY	0	0.073	0.033	27.201	0.004	0.004	0.000	0.000	0.000	0.000
181	H	711	SER	0	-0.021	-0.027	28.608	0.007	0.007	0.000	0.000	0.000	0.000
182	H	712	GLY	0	0.058	0.039	30.620	-0.005	-0.005	0.000	0.000	0.000	0.000
183	H	715	THR	0	0.024	0.023	31.098	0.005	0.005	0.000	0.000	0.000	0.000
184	H	716	GLN	0	-0.010	0.009	31.920	-0.001	-0.001	0.000	0.000	0.000	0.000
185	H	717	TYR	0	0.003	-0.015	26.745	0.007	0.007	0.000	0.000	0.000	0.000
186	H	718	TYR	0	-0.007	-0.022	27.759	-0.009	-0.009	0.000	0.000	0.000	0.000
187	H	719	LEU	0	0.021	0.021	22.038	0.013	0.013	0.000	0.000	0.000	0.000
188	H	720	LYS	1	0.874	0.937	25.810	-0.182	-0.182	0.000	0.000	0.000	0.000
189	H	721	ILE	0	0.011	0.010	23.737	0.018	0.018	0.000	0.000	0.000	0.000
190	H	722	ASN	0	-0.048	-0.037	25.699	-0.031	-0.031	0.000	0.000	0.000	0.000
191	H	723	SER	0	-0.001	-0.003	26.243	0.005	0.005	0.000	0.000	0.000	0.000
192	H	724	LEU	0	-0.012	0.008	25.980	0.009	0.009	0.000	0.000	0.000	0.000
193	H	725	GLN	0	0.053	0.020	23.485	-0.004	-0.004	0.000	0.000	0.000	0.000
194	H	726	SER	0	0.038	0.005	24.835	0.002	0.002	0.000	0.000	0.000	0.000
195	H	727	GLU	-1	-0.881	-0.913	19.166	0.286	0.286	0.000	0.000	0.000	0.000
196	H	728	ASP	-1	-0.793	-0.891	19.840	0.284	0.284	0.000	0.000	0.000	0.000
197	H	729	PHE	0	0.059	0.027	21.801	-0.010	-0.010	0.000	0.000	0.000	0.000
198	H	730	GLY	0	-0.002	-0.013	22.661	0.017	0.017	0.000	0.000	0.000	0.000
199	H	731	THR	0	-0.010	0.007	22.783	-0.024	-0.024	0.000	0.000	0.000	0.000
200	H	732	TYR	0	-0.010	0.000	21.660	0.042	0.042	0.000	0.000	0.000	0.000
201	H	733	HIS	0	0.024	0.018	20.253	-0.037	-0.037	0.000	0.000	0.000	0.000
202	H	751	GLN	0	0.047	0.016	19.388	0.021	0.021	0.000	0.000	0.000	0.000
203	H	752	HIS	0	0.063	0.036	22.568	0.021	0.021	0.000	0.000	0.000	0.000
204	H	753	PHE	0	-0.028	-0.029	17.121	0.008	0.008	0.000	0.000	0.000	0.000
205	H	754	TRP	0	-0.011	0.003	22.673	-0.005	-0.005	0.000	0.000	0.000	0.000
206	H	755	GLY	0	0.022	0.012	25.450	-0.012	-0.012	0.000	0.000	0.000	0.000
207	H	796	THR	0	-0.120	-0.054	25.195	0.009	0.009	0.000	0.000	0.000	0.000
208	H	797	PRO	0	0.100	0.052	26.485	-0.007	-0.007	0.000	0.000	0.000	0.000
209	H	798	TRP	0	-0.026	-0.014	17.059	0.010	0.010	0.000	0.000	0.000	0.000
210	H	799	THR	0	-0.022	-0.043	24.554	-0.002	-0.002	0.000	0.000	0.000	0.000
211	H	801	PHE	0	0.034	-0.007	20.164	0.018	0.018	0.000	0.000	0.000	0.000
212	H	802	GLY	0	0.013	0.004	25.489	-0.018	-0.018	0.000	0.000	0.000	0.000
213	H	803	GLY	0	-0.034	-0.023	26.800	0.005	0.005	0.000	0.000	0.000	0.000
214	H	804	GLY	0	0.043	0.036	26.252	0.000	0.000	0.000	0.000	0.000	0.000
215	H	805	THR	0	-0.058	-0.044	26.461	-0.010	-0.010	0.000	0.000	0.000	0.000
216	H	806	LYS	1	0.820	0.913	26.622	-0.119	-0.119	0.000	0.000	0.000	0.000
217	H	807	VAL	0	-0.029	0.003	25.591	-0.012	-0.012	0.000	0.000	0.000	0.000
218	H	808	GLU	-1	-0.835	-0.926	27.521	0.139	0.139	0.000	0.000	0.000	0.000
219	H	809	ILE	0	0.066	0.043	29.437	-0.004	-0.004	0.000	0.000	0.000	0.000
220	H	810	LYS	1	0.926	0.972	31.951	-0.085	-0.085	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(H:102:VAL)