FMO DATABASE

FMODB ID: G6421

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2615667.592487
FMO2-HF: Nuclear repulsion	2529923.918468
FMO2-HF: Total energy	-85743.674018
FMO2-MP2: Total energy	-85994.773182

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.
-0.754	1.063	-0.013	-0.812	-0.993	0.002

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 : 0.004 / q_NPA : -0.006

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	0.005	0.004	3.882	-1.803	-0.179	-0.017	-0.758	-0.850	0.002
4	H	105	HIS	0	0.019	0.029	5.807	0.158	0.158	0.000	0.000	0.000	0.000
5	H	106	GLN	0	-0.001	-0.020	7.660	0.033	0.033	0.000	0.000	0.000	0.000
6	H	107	SER	0	-0.037	-0.001	11.470	-0.033	-0.033	0.000	0.000	0.000	0.000
7	H	108	ALA	0	0.051	0.020	14.454	0.033	0.033	0.000	0.000	0.000	0.000
8	H	109	ALA	0	-0.012	-0.006	16.050	0.003	0.003	0.000	0.000	0.000	0.000
9	H	110	GLN	0	-0.041	-0.024	19.273	-0.015	-0.015	0.000	0.000	0.000	0.000
10	H	111	LEU	0	0.002	-0.002	22.558	0.010	0.010	0.000	0.000	0.000	0.000
11	H	112	VAL	0	-0.001	0.008	26.215	-0.007	-0.007	0.000	0.000	0.000	0.000
12	H	113	GLN	0	0.006	0.002	29.079	0.003	0.003	0.000	0.000	0.000	0.000
13	H	114	PRO	0	-0.012	-0.028	32.359	-0.001	-0.001	0.000	0.000	0.000	0.000
14	H	115	GLY	0	0.000	0.013	34.062	-0.003	-0.003	0.000	0.000	0.000	0.000
15	H	116	ALA	0	-0.018	0.007	30.164	-0.003	-0.003	0.000	0.000	0.000	0.000
16	H	117	SER	0	0.001	-0.012	28.877	0.004	0.004	0.000	0.000	0.000	0.000
17	H	118	VAL	0	-0.026	-0.003	23.809	-0.004	-0.004	0.000	0.000	0.000	0.000
18	H	119	ARG	1	0.942	0.979	19.287	0.067	0.067	0.000	0.000	0.000	0.000
19	H	120	LEU	0	0.017	0.034	17.822	-0.004	-0.004	0.000	0.000	0.000	0.000
20	H	121	SER	0	0.019	-0.021	13.707	-0.009	-0.009	0.000	0.000	0.000	0.000
21	H	122	CYS	0	-0.049	-0.009	11.594	-0.005	-0.005	0.000	0.000	0.000	0.000
22	H	123	THR	0	-0.004	0.019	7.232	0.012	0.012	0.000	0.000	0.000	0.000
23	H	124	THR	0	-0.018	-0.018	7.634	0.000	0.000	0.000	0.000	0.000	0.000
24	H	125	SER	0	0.039	0.012	3.407	-0.345	-0.152	0.004	-0.054	-0.143	0.000
25	H	151	GLY	0	-0.003	-0.008	5.720	0.116	0.116	0.000	0.000	0.000	0.000
26	H	152	PHE	0	0.008	-0.002	6.698	0.325	0.325	0.000	0.000	0.000	0.000
27	H	153	ASN	0	0.031	0.034	9.919	-0.102	-0.102	0.000	0.000	0.000	0.000
28	H	154	PHE	0	0.040	0.007	11.325	0.033	0.033	0.000	0.000	0.000	0.000
29	H	155	LYS	1	0.886	0.940	13.317	0.153	0.153	0.000	0.000	0.000	0.000
30	H	156	ASP	-1	-0.901	-0.938	16.528	-0.024	-0.024	0.000	0.000	0.000	0.000
31	H	196	SER	0	-0.042	0.000	15.730	0.014	0.014	0.000	0.000	0.000	0.000
32	H	197	TYR	0	-0.009	0.004	17.502	-0.002	-0.002	0.000	0.000	0.000	0.000
33	H	198	LEU	0	0.018	0.003	12.850	0.026	0.026	0.000	0.000	0.000	0.000
34	H	199	HIS	0	0.033	0.026	16.803	-0.026	-0.026	0.000	0.000	0.000	0.000
35	H	201	TRP	0	0.011	0.000	15.623	0.023	0.023	0.000	0.000	0.000	0.000
36	H	202	VAL	0	-0.033	-0.010	18.386	-0.009	-0.009	0.000	0.000	0.000	0.000
37	H	203	LYS	1	0.865	0.952	19.470	-0.073	-0.073	0.000	0.000	0.000	0.000
38	H	204	GLN	0	0.036	0.032	20.587	0.035	0.035	0.000	0.000	0.000	0.000
39	H	205	ARG	1	0.871	0.950	22.854	-0.087	-0.087	0.000	0.000	0.000	0.000
40	H	206	PRO	0	-0.001	-0.007	25.691	0.010	0.010	0.000	0.000	0.000	0.000
41	H	207	ALA	0	-0.029	-0.024	26.627	-0.007	-0.007	0.000	0.000	0.000	0.000
42	H	208	GLN	0	0.032	0.030	26.823	0.000	0.000	0.000	0.000	0.000	0.000
43	H	209	GLY	0	0.024	0.009	25.571	0.014	0.014	0.000	0.000	0.000	0.000
44	H	210	LEU	0	-0.056	-0.016	20.048	-0.001	-0.001	0.000	0.000	0.000	0.000
45	H	211	GLU	-1	-0.847	-0.948	23.133	0.092	0.092	0.000	0.000	0.000	0.000
46	H	212	TRP	0	0.002	-0.012	21.590	-0.002	-0.002	0.000	0.000	0.000	0.000
47	H	213	ILE	0	-0.021	-0.006	21.360	-0.014	-0.014	0.000	0.000	0.000	0.000
48	H	214	GLY	0	0.071	0.013	22.730	-0.014	-0.014	0.000	0.000	0.000	0.000
49	H	251	ARG	1	0.758	0.885	20.494	-0.039	-0.039	0.000	0.000	0.000	0.000
50	H	252	ILE	0	-0.030	0.011	18.926	-0.008	-0.008	0.000	0.000	0.000	0.000
51	H	253	ASP	-1	-0.828	-0.920	19.988	0.026	0.026	0.000	0.000	0.000	0.000
52	H	254	THR	0	-0.042	-0.059	16.685	0.000	0.000	0.000	0.000	0.000	0.000
53	H	255	GLY	0	0.055	0.049	19.813	-0.014	-0.014	0.000	0.000	0.000	0.000
54	H	288	ASN	0	-0.102	-0.064	22.103	-0.003	-0.003	0.000	0.000	0.000	0.000
55	H	289	GLY	0	0.040	0.024	23.518	-0.001	-0.001	0.000	0.000	0.000	0.000
56	H	290	ASN	0	0.010	0.008	24.496	0.010	0.010	0.000	0.000	0.000	0.000
57	H	291	VAL	0	0.009	0.008	23.676	0.006	0.006	0.000	0.000	0.000	0.000
58	H	292	LYS	1	0.885	0.948	25.329	-0.063	-0.063	0.000	0.000	0.000	0.000
59	H	293	PHE	0	0.038	0.021	24.320	0.007	0.007	0.000	0.000	0.000	0.000
60	H	294	ASP	-1	-0.767	-0.856	27.530	0.074	0.074	0.000	0.000	0.000	0.000
61	H	295	PRO	0	-0.010	-0.019	29.420	-0.005	-0.005	0.000	0.000	0.000	0.000
62	H	296	LYS	1	0.821	0.910	29.416	-0.083	-0.083	0.000	0.000	0.000	0.000
63	H	297	PHE	0	-0.029	-0.036	26.898	-0.001	-0.001	0.000	0.000	0.000	0.000
64	H	298	GLN	0	-0.065	-0.039	29.820	-0.005	-0.005	0.000	0.000	0.000	0.000
65	H	299	ASP	-1	-0.846	-0.911	30.939	0.022	0.022	0.000	0.000	0.000	0.000
66	H	301	LYS	1	0.813	0.905	29.629	-0.050	-0.050	0.000	0.000	0.000	0.000
67	H	302	ALA	0	0.002	0.010	25.618	-0.002	-0.002	0.000	0.000	0.000	0.000
68	H	303	THR	0	0.023	-0.002	24.884	-0.006	-0.006	0.000	0.000	0.000	0.000
69	H	304	ILE	0	-0.018	-0.001	19.668	0.001	0.001	0.000	0.000	0.000	0.000
70	H	305	THR	0	0.003	0.014	20.542	-0.003	-0.003	0.000	0.000	0.000	0.000
71	H	306	THR	0	0.000	-0.017	16.742	0.004	0.004	0.000	0.000	0.000	0.000
72	H	307	ASP	-1	-0.832	-0.873	15.721	-0.181	-0.181	0.000	0.000	0.000	0.000
73	H	308	ILE	0	0.040	0.008	14.751	-0.026	-0.026	0.000	0.000	0.000	0.000
74	H	309	PRO	0	-0.021	-0.003	14.217	-0.033	-0.033	0.000	0.000	0.000	0.000
75	H	310	SER	0	-0.049	-0.046	12.088	-0.042	-0.042	0.000	0.000	0.000	0.000
76	H	311	MET	0	-0.042	-0.026	8.112	-0.071	-0.071	0.000	0.000	0.000	0.000
77	H	312	THR	0	0.047	0.031	10.477	-0.030	-0.030	0.000	0.000	0.000	0.000
78	H	313	ALA	0	0.015	0.002	12.651	0.024	0.024	0.000	0.000	0.000	0.000
79	H	314	TYR	0	-0.033	-0.036	15.078	-0.006	-0.006	0.000	0.000	0.000	0.000
80	H	315	LEU	0	0.021	0.019	17.896	0.008	0.008	0.000	0.000	0.000	0.000
81	H	316	HIS	0	-0.028	-0.036	20.419	0.000	0.000	0.000	0.000	0.000	0.000
82	H	317	LEU	0	-0.011	-0.002	23.251	0.008	0.008	0.000	0.000	0.000	0.000
83	H	318	SER	0	0.012	-0.008	26.246	-0.006	-0.006	0.000	0.000	0.000	0.000
84	H	319	ASN	0	-0.001	-0.009	29.914	0.003	0.003	0.000	0.000	0.000	0.000
85	H	320	LEU	0	-0.004	0.018	26.886	0.004	0.004	0.000	0.000	0.000	0.000
86	H	321	THR	0	0.020	-0.007	31.083	-0.002	-0.002	0.000	0.000	0.000	0.000
87	H	322	SER	0	0.042	0.011	30.975	0.004	0.004	0.000	0.000	0.000	0.000
88	H	323	GLU	-1	-0.905	-0.957	30.860	0.061	0.061	0.000	0.000	0.000	0.000
89	H	324	ASP	-1	-0.787	-0.875	27.294	0.061	0.061	0.000	0.000	0.000	0.000
90	H	325	THR	0	0.004	0.021	25.986	0.002	0.002	0.000	0.000	0.000	0.000
91	H	326	ALA	0	-0.006	-0.003	23.737	0.003	0.003	0.000	0.000	0.000	0.000
92	H	327	VAL	0	0.009	0.016	17.785	-0.011	-0.011	0.000	0.000	0.000	0.000
93	H	328	TYR	0	0.001	-0.008	18.707	-0.004	-0.004	0.000	0.000	0.000	0.000
94	H	329	TYR	0	-0.001	-0.017	14.443	0.015	0.015	0.000	0.000	0.000	0.000
95	H	331	VAL	0	0.021	-0.007	12.780	0.090	0.090	0.000	0.000	0.000	0.000
96	H	332	PRO	0	0.028	0.027	10.247	-0.061	-0.061	0.000	0.000	0.000	0.000
97	H	351	TYR	0	-0.029	-0.031	13.562	0.062	0.062	0.000	0.000	0.000	0.000
98	H	352	GLY	0	0.062	0.029	15.973	-0.048	-0.048	0.000	0.000	0.000	0.000
99	H	353	TYR	0	-0.047	-0.029	13.930	-0.002	-0.002	0.000	0.000	0.000	0.000
100	H	396	GLY	0	0.021	0.018	13.678	0.038	0.038	0.000	0.000	0.000	0.000
101	H	397	PHE	0	-0.033	-0.027	14.402	-0.032	-0.032	0.000	0.000	0.000	0.000
102	H	398	HIS	0	-0.010	-0.008	9.880	0.199	0.199	0.000	0.000	0.000	0.000
103	H	399	SER	0	0.013	-0.009	8.219	-0.275	-0.275	0.000	0.000	0.000	0.000
104	H	401	TRP	0	-0.015	-0.007	9.793	-0.044	-0.044	0.000	0.000	0.000	0.000
105	H	402	GLY	0	0.028	0.023	8.966	0.210	0.210	0.000	0.000	0.000	0.000
106	H	403	ASP	-1	-0.898	-0.950	9.459	0.332	0.332	0.000	0.000	0.000	0.000
107	H	404	GLY	0	-0.020	-0.021	10.932	-0.029	-0.029	0.000	0.000	0.000	0.000
108	H	405	THR	0	-0.036	-0.013	14.004	-0.033	-0.033	0.000	0.000	0.000	0.000
109	H	406	THR	0	-0.016	-0.012	16.762	0.008	0.008	0.000	0.000	0.000	0.000
110	H	407	LEU	0	0.014	0.023	20.073	-0.017	-0.017	0.000	0.000	0.000	0.000
111	H	408	THR	0	-0.042	-0.033	23.091	0.006	0.006	0.000	0.000	0.000	0.000
112	H	409	VAL	0	0.030	0.017	26.601	-0.007	-0.007	0.000	0.000	0.000	0.000
113	H	410	SER	0	-0.002	-0.002	29.963	0.003	0.003	0.000	0.000	0.000	0.000
114	H	411	SER	0	0.022	0.003	32.804	-0.004	-0.004	0.000	0.000	0.000	0.000
115	H	501	ASP	-1	-0.916	-0.976	31.796	0.081	0.081	0.000	0.000	0.000	0.000
116	H	502	ILE	0	-0.017	0.005	29.996	0.000	0.000	0.000	0.000	0.000	0.000
117	H	503	GLN	0	0.023	0.029	30.700	0.007	0.007	0.000	0.000	0.000	0.000
118	H	504	MET	0	-0.035	-0.001	26.931	0.005	0.005	0.000	0.000	0.000	0.000
119	H	505	THR	0	-0.031	-0.021	30.398	-0.008	-0.008	0.000	0.000	0.000	0.000
120	H	506	GLN	0	0.005	-0.023	25.926	0.009	0.009	0.000	0.000	0.000	0.000
121	H	507	SER	0	-0.052	-0.009	30.646	-0.012	-0.012	0.000	0.000	0.000	0.000
122	H	508	PRO	0	0.058	0.027	31.433	0.005	0.005	0.000	0.000	0.000	0.000
123	H	509	ALA	0	0.079	0.042	31.281	0.009	0.009	0.000	0.000	0.000	0.000
124	H	510	SER	0	-0.043	-0.022	31.022	0.006	0.006	0.000	0.000	0.000	0.000
125	H	511	LEU	0	-0.021	-0.012	30.673	-0.008	-0.008	0.000	0.000	0.000	0.000
126	H	512	SER	0	-0.040	-0.019	31.603	0.005	0.005	0.000	0.000	0.000	0.000
127	H	513	VAL	0	-0.009	0.003	30.269	-0.005	-0.005	0.000	0.000	0.000	0.000
128	H	514	SER	0	-0.063	-0.068	31.758	0.003	0.003	0.000	0.000	0.000	0.000
129	H	515	VAL	0	-0.010	-0.018	28.042	0.004	0.004	0.000	0.000	0.000	0.000
130	H	516	GLY	0	0.004	0.014	29.593	-0.009	-0.009	0.000	0.000	0.000	0.000
131	H	517	GLU	-1	-0.827	-0.877	31.221	0.104	0.104	0.000	0.000	0.000	0.000
132	H	518	THR	0	-0.011	-0.014	30.023	0.013	0.013	0.000	0.000	0.000	0.000
133	H	519	VAL	0	0.014	0.028	28.401	-0.008	-0.008	0.000	0.000	0.000	0.000
134	H	520	THR	0	-0.032	-0.039	29.205	0.007	0.007	0.000	0.000	0.000	0.000
135	H	521	ILE	0	-0.020	0.012	25.503	-0.010	-0.010	0.000	0.000	0.000	0.000
136	H	522	THR	0	-0.005	-0.011	28.745	0.003	0.003	0.000	0.000	0.000	0.000
137	H	523	CYS	0	-0.044	-0.018	21.861	0.023	0.023	0.000	0.000	0.000	0.000
138	H	551	ARG	1	0.882	0.938	29.543	-0.092	-0.092	0.000	0.000	0.000	0.000
139	H	552	ALA	0	0.045	0.029	30.196	0.004	0.004	0.000	0.000	0.000	0.000
140	H	553	SER	0	0.011	0.006	32.144	-0.003	-0.003	0.000	0.000	0.000	0.000
141	H	556	GLU	-1	-0.918	-0.952	33.643	0.069	0.069	0.000	0.000	0.000	0.000
142	H	561	ASN	0	-0.027	-0.016	32.059	0.015	0.015	0.000	0.000	0.000	0.000
143	H	562	ILE	0	0.045	0.021	26.627	-0.002	-0.002	0.000	0.000	0.000	0.000
144	H	571	TYR	0	-0.017	-0.019	27.231	0.009	0.009	0.000	0.000	0.000	0.000
145	H	596	ARG	1	0.832	0.912	24.950	-0.151	-0.151	0.000	0.000	0.000	0.000
146	H	597	THR	0	-0.006	0.010	22.535	0.024	0.024	0.000	0.000	0.000	0.000
147	H	598	LEU	0	0.002	-0.002	22.715	-0.008	-0.008	0.000	0.000	0.000	0.000
148	H	599	ALA	0	-0.045	-0.020	17.840	0.021	0.021	0.000	0.000	0.000	0.000
149	H	601	TRP	0	-0.006	-0.010	19.235	-0.036	-0.036	0.000	0.000	0.000	0.000
150	H	602	TYR	0	-0.004	-0.023	15.186	0.066	0.066	0.000	0.000	0.000	0.000
151	H	603	LEU	0	-0.021	0.000	17.469	-0.052	-0.052	0.000	0.000	0.000	0.000
152	H	604	GLN	0	0.007	0.004	17.558	0.034	0.034	0.000	0.000	0.000	0.000
153	H	605	LYS	1	0.895	0.943	17.393	-0.399	-0.399	0.000	0.000	0.000	0.000
154	H	606	GLN	0	0.021	-0.008	19.478	0.016	0.016	0.000	0.000	0.000	0.000
155	H	607	GLY	0	0.007	0.007	19.982	0.003	0.003	0.000	0.000	0.000	0.000
156	H	608	LYS	1	0.934	0.976	13.304	-0.436	-0.436	0.000	0.000	0.000	0.000
157	H	609	SER	0	0.080	0.048	11.753	-0.034	-0.034	0.000	0.000	0.000	0.000
158	H	610	PRO	0	-0.070	-0.036	14.968	0.025	0.025	0.000	0.000	0.000	0.000
159	H	611	GLN	0	0.016	0.022	12.802	0.046	0.046	0.000	0.000	0.000	0.000
160	H	612	LEU	0	0.003	0.000	11.866	-0.104	-0.104	0.000	0.000	0.000	0.000
161	H	613	LEU	0	-0.040	-0.007	13.751	0.056	0.056	0.000	0.000	0.000	0.000
162	H	614	VAL	0	0.010	-0.003	16.219	-0.009	-0.009	0.000	0.000	0.000	0.000
163	H	615	TYR	0	0.042	0.014	13.856	-0.044	-0.044	0.000	0.000	0.000	0.000
164	H	651	GLY	0	0.066	0.040	18.331	-0.023	-0.023	0.000	0.000	0.000	0.000
165	H	694	ALA	0	-0.015	-0.019	21.140	-0.016	-0.016	0.000	0.000	0.000	0.000
166	H	695	THR	0	-0.108	-0.061	21.581	-0.023	-0.023	0.000	0.000	0.000	0.000
167	H	696	THR	0	0.019	0.028	16.663	-0.014	-0.014	0.000	0.000	0.000	0.000
168	H	697	LEU	0	0.016	0.017	16.691	0.029	0.029	0.000	0.000	0.000	0.000
169	H	698	ALA	0	0.002	0.001	11.753	-0.010	-0.010	0.000	0.000	0.000	0.000
170	H	699	ASP	-1	-0.900	-0.952	7.767	1.418	1.418	0.000	0.000	0.000	0.000
171	H	701	GLY	0	-0.006	-0.009	10.868	0.129	0.129	0.000	0.000	0.000	0.000
172	H	702	VAL	0	-0.066	-0.017	11.892	-0.075	-0.075	0.000	0.000	0.000	0.000
173	H	703	PRO	0	0.006	0.016	14.849	-0.051	-0.051	0.000	0.000	0.000	0.000
174	H	704	SER	0	0.025	-0.022	18.041	-0.007	-0.007	0.000	0.000	0.000	0.000
175	H	705	ARG	1	0.764	0.875	19.689	-0.268	-0.268	0.000	0.000	0.000	0.000
176	H	706	PHE	0	0.010	0.014	18.631	-0.017	-0.017	0.000	0.000	0.000	0.000
177	H	707	SER	0	-0.001	0.002	22.233	-0.004	-0.004	0.000	0.000	0.000	0.000
178	H	708	GLY	0	0.046	0.030	22.888	-0.006	-0.006	0.000	0.000	0.000	0.000
179	H	709	SER	0	-0.034	-0.021	23.924	-0.017	-0.017	0.000	0.000	0.000	0.000
180	H	710	GLY	0	0.076	0.030	26.984	0.004	0.004	0.000	0.000	0.000	0.000
181	H	711	SER	0	-0.026	-0.017	28.851	0.002	0.002	0.000	0.000	0.000	0.000
182	H	712	GLY	0	0.068	0.042	30.729	-0.003	-0.003	0.000	0.000	0.000	0.000
183	H	715	THR	0	0.022	0.023	31.214	0.004	0.004	0.000	0.000	0.000	0.000
184	H	716	GLN	0	-0.011	0.002	31.812	-0.001	-0.001	0.000	0.000	0.000	0.000
185	H	717	TYR	0	0.015	-0.014	26.724	0.004	0.004	0.000	0.000	0.000	0.000
186	H	718	TYR	0	0.001	-0.007	27.838	-0.005	-0.005	0.000	0.000	0.000	0.000
187	H	719	LEU	0	-0.002	0.027	22.027	0.007	0.007	0.000	0.000	0.000	0.000
188	H	720	LYS	1	0.867	0.933	25.610	-0.166	-0.166	0.000	0.000	0.000	0.000
189	H	721	ILE	0	0.017	0.004	23.672	0.018	0.018	0.000	0.000	0.000	0.000
190	H	722	ASN	0	-0.045	-0.038	25.878	-0.026	-0.026	0.000	0.000	0.000	0.000
191	H	723	SER	0	0.011	-0.001	26.613	0.004	0.004	0.000	0.000	0.000	0.000
192	H	724	LEU	0	-0.014	0.008	25.692	0.007	0.007	0.000	0.000	0.000	0.000
193	H	725	GLN	0	0.055	0.008	23.446	-0.006	-0.006	0.000	0.000	0.000	0.000
194	H	726	SER	0	0.031	-0.003	24.440	0.008	0.008	0.000	0.000	0.000	0.000
195	H	727	GLU	-1	-0.857	-0.886	19.067	0.280	0.280	0.000	0.000	0.000	0.000
196	H	728	ASP	-1	-0.798	-0.898	19.674	0.278	0.278	0.000	0.000	0.000	0.000
197	H	729	PHE	0	0.049	0.041	21.678	-0.006	-0.006	0.000	0.000	0.000	0.000
198	H	730	GLY	0	-0.020	-0.013	22.368	0.023	0.023	0.000	0.000	0.000	0.000
199	H	731	THR	0	-0.022	-0.016	22.709	-0.025	-0.025	0.000	0.000	0.000	0.000
200	H	732	TYR	0	0.006	-0.014	21.415	0.036	0.036	0.000	0.000	0.000	0.000
201	H	733	HIS	0	0.012	0.000	20.329	-0.036	-0.036	0.000	0.000	0.000	0.000
202	H	751	GLN	0	0.059	0.028	19.687	0.019	0.019	0.000	0.000	0.000	0.000
203	H	752	HIS	0	0.049	0.021	22.626	0.018	0.018	0.000	0.000	0.000	0.000
204	H	753	PHE	0	-0.016	-0.014	17.412	0.009	0.009	0.000	0.000	0.000	0.000
205	H	754	TRP	0	0.003	0.012	22.955	-0.009	-0.009	0.000	0.000	0.000	0.000
206	H	755	GLY	0	0.026	0.013	25.455	-0.010	-0.010	0.000	0.000	0.000	0.000
207	H	796	THR	0	-0.123	-0.060	25.429	0.002	0.002	0.000	0.000	0.000	0.000
208	H	797	PRO	0	0.103	0.065	26.618	-0.006	-0.006	0.000	0.000	0.000	0.000
209	H	798	TRP	0	-0.034	-0.018	17.262	0.011	0.011	0.000	0.000	0.000	0.000
210	H	799	THR	0	-0.006	-0.025	24.688	0.000	0.000	0.000	0.000	0.000	0.000
211	H	801	PHE	0	0.037	-0.008	20.236	0.015	0.015	0.000	0.000	0.000	0.000
212	H	802	GLY	0	0.012	0.000	25.625	-0.016	-0.016	0.000	0.000	0.000	0.000
213	H	803	GLY	0	-0.038	-0.024	26.914	0.006	0.006	0.000	0.000	0.000	0.000
214	H	804	GLY	0	0.015	0.022	26.317	-0.002	-0.002	0.000	0.000	0.000	0.000
215	H	805	THR	0	-0.044	-0.041	26.566	-0.010	-0.010	0.000	0.000	0.000	0.000
216	H	806	LYS	1	0.777	0.894	26.677	-0.124	-0.124	0.000	0.000	0.000	0.000
217	H	807	VAL	0	0.001	0.004	25.889	-0.012	-0.012	0.000	0.000	0.000	0.000
218	H	808	GLU	-1	-0.837	-0.912	27.302	0.144	0.144	0.000	0.000	0.000	0.000
219	H	809	ILE	0	0.067	0.041	29.522	-0.007	-0.007	0.000	0.000	0.000	0.000
220	H	810	LYS	1	0.949	0.981	31.914	-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)