FMO DATABASE

FMODB ID: 72Z6K

Calculation Name: 4NWU-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4NWU

Chain ID: H

ChEMBL ID:

UniProt ID: P01857

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	229
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2413004.865255
FMO2-HF: Nuclear repulsion	2326049.036832
FMO2-HF: Total energy	-86955.828423
FMO2-MP2: Total energy	-87208.894147

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:2:VAL)

Summations of interaction energy for fragment #1(H:2: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.
-13.453	-1.685	4.267	-5.598	-10.438	-0.036

Interaction energy analysis for fragmet #1(H:2:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / 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	4	LEU	0	0.016	0.005	3.229	-1.480	1.871	-0.011	-1.636	-1.705	0.007
4	H	5	VAL	0	0.003	0.006	5.570	-0.055	-0.055	0.000	0.000	0.000	0.000
5	H	6	GLN	0	0.003	-0.036	9.254	0.110	0.110	0.000	0.000	0.000	0.000
6	H	7	SER	0	0.036	0.036	12.148	0.000	0.000	0.000	0.000	0.000	0.000
7	H	8	GLY	0	-0.030	-0.019	15.841	-0.026	-0.026	0.000	0.000	0.000	0.000
8	H	9	ALA	0	0.001	-0.003	18.356	0.018	0.018	0.000	0.000	0.000	0.000
9	H	10	GLU	-1	-0.867	-0.932	20.652	-0.126	-0.126	0.000	0.000	0.000	0.000
10	H	11	VAL	0	-0.011	0.003	23.793	-0.004	-0.004	0.000	0.000	0.000	0.000
11	H	12	LYS	1	0.817	0.913	24.325	0.125	0.125	0.000	0.000	0.000	0.000
12	H	13	LYS	1	0.951	0.983	28.363	0.083	0.083	0.000	0.000	0.000	0.000
13	H	14	PRO	0	0.027	0.015	30.933	0.000	0.000	0.000	0.000	0.000	0.000
14	H	15	GLY	0	-0.016	-0.011	31.863	0.004	0.004	0.000	0.000	0.000	0.000
15	H	16	SER	0	-0.067	-0.032	29.431	0.002	0.002	0.000	0.000	0.000	0.000
16	H	17	SER	0	0.040	0.004	26.091	0.000	0.000	0.000	0.000	0.000	0.000
17	H	18	VAL	0	-0.038	-0.012	21.138	-0.002	-0.002	0.000	0.000	0.000	0.000
18	H	19	LYS	1	0.878	0.927	19.434	0.047	0.047	0.000	0.000	0.000	0.000
19	H	20	VAL	0	-0.051	-0.007	14.945	-0.010	-0.010	0.000	0.000	0.000	0.000
20	H	21	SER	0	0.022	0.003	14.393	0.016	0.016	0.000	0.000	0.000	0.000
21	H	22	CYS	0	-0.016	-0.004	8.584	-0.049	-0.049	0.000	0.000	0.000	0.000
22	H	23	LYS	1	0.948	0.999	9.276	0.228	0.228	0.000	0.000	0.000	0.000
23	H	24	ALA	0	0.011	0.009	4.239	-0.294	-0.240	-0.001	-0.010	-0.043	0.000
24	H	25	SER	0	-0.044	-0.024	4.475	-0.077	0.069	-0.001	-0.020	-0.124	0.000
25	H	26	GLY	0	0.039	0.018	2.674	-5.007	-2.616	0.950	-1.541	-1.801	-0.017
26	H	33	GLY	0	0.074	0.034	7.961	-0.011	-0.011	0.000	0.000	0.000	0.000
27	H	33	ASP	-1	-0.858	-0.920	4.845	1.676	1.676	0.000	0.000	0.000	0.000
28	H	33	THR	0	-0.013	-0.016	2.959	-0.537	-0.098	0.038	-0.110	-0.367	0.000
29	H	33	PHE	0	0.002	-0.019	5.961	-0.226	-0.226	0.000	0.000	0.000	0.000
30	H	33	SER	0	0.020	0.014	9.242	-0.145	-0.145	0.000	0.000	0.000	0.000
31	H	33	ASN	0	-0.085	-0.050	8.953	-0.177	-0.177	0.000	0.000	0.000	0.000
32	H	33	TYR	0	-0.112	-0.044	5.468	-0.150	-0.150	0.000	0.000	0.000	0.000
33	H	33	ALA	0	0.068	0.040	9.020	-0.014	-0.014	0.000	0.000	0.000	0.000
34	H	34	ILE	0	-0.047	-0.032	6.624	-0.039	-0.039	0.000	0.000	0.000	0.000
35	H	35	SER	0	0.001	-0.015	10.024	0.023	0.023	0.000	0.000	0.000	0.000
36	H	36	TRP	0	0.001	0.000	11.565	-0.072	-0.072	0.000	0.000	0.000	0.000
37	H	37	VAL	0	-0.019	-0.005	13.648	0.037	0.037	0.000	0.000	0.000	0.000
38	H	38	ARG	1	0.806	0.894	15.515	0.109	0.109	0.000	0.000	0.000	0.000
39	H	39	GLN	0	0.009	0.013	17.959	-0.020	-0.020	0.000	0.000	0.000	0.000
40	H	40	ALA	0	0.046	0.029	19.808	-0.008	-0.008	0.000	0.000	0.000	0.000
41	H	41	PRO	0	0.021	-0.007	23.163	-0.010	-0.010	0.000	0.000	0.000	0.000
42	H	42	GLY	0	-0.005	0.011	23.793	0.015	0.015	0.000	0.000	0.000	0.000
43	H	43	GLN	0	-0.044	-0.030	23.854	0.012	0.012	0.000	0.000	0.000	0.000
44	H	44	GLY	0	0.028	0.023	21.722	-0.019	-0.019	0.000	0.000	0.000	0.000
45	H	45	PHE	0	0.013	-0.003	15.671	-0.001	-0.001	0.000	0.000	0.000	0.000
46	H	46	GLU	-1	-0.772	-0.858	19.578	-0.099	-0.099	0.000	0.000	0.000	0.000
47	H	47	TRP	0	0.007	0.011	15.086	-0.011	-0.011	0.000	0.000	0.000	0.000
48	H	48	MET	0	-0.044	-0.038	17.753	0.010	0.010	0.000	0.000	0.000	0.000
49	H	49	GLY	0	0.060	0.014	17.484	0.020	0.020	0.000	0.000	0.000	0.000
50	H	50	GLY	0	-0.032	-0.002	14.713	-0.032	-0.032	0.000	0.000	0.000	0.000
51	H	51	ILE	0	-0.046	-0.017	13.177	0.004	0.004	0.000	0.000	0.000	0.000
52	H	52	ILE	0	0.056	0.036	13.027	-0.002	-0.002	0.000	0.000	0.000	0.000
53	H	52	PRO	0	-0.087	-0.044	10.385	-0.018	-0.018	0.000	0.000	0.000	0.000
54	H	53	ILE	0	0.096	0.066	13.666	-0.023	-0.023	0.000	0.000	0.000	0.000
55	H	54	PHE	0	-0.038	-0.018	15.434	-0.016	-0.016	0.000	0.000	0.000	0.000
56	H	55	GLY	0	-0.019	0.001	17.038	-0.019	-0.019	0.000	0.000	0.000	0.000
57	H	56	THR	0	-0.034	-0.003	18.596	-0.018	-0.018	0.000	0.000	0.000	0.000
58	H	57	ALA	0	0.036	-0.001	18.009	0.004	0.004	0.000	0.000	0.000	0.000
59	H	58	ASN	0	-0.052	0.000	18.772	0.006	0.006	0.000	0.000	0.000	0.000
60	H	59	TYR	0	0.077	0.020	19.465	-0.012	-0.012	0.000	0.000	0.000	0.000
61	H	60	ALA	0	-0.009	-0.006	21.785	0.007	0.007	0.000	0.000	0.000	0.000
62	H	61	GLN	0	0.070	0.016	23.466	-0.002	-0.002	0.000	0.000	0.000	0.000
63	H	62	LYS	1	0.794	0.888	25.062	0.101	0.101	0.000	0.000	0.000	0.000
64	H	63	PHE	0	-0.024	-0.015	22.259	-0.003	-0.003	0.000	0.000	0.000	0.000
65	H	64	GLN	0	0.016	0.021	25.685	0.000	0.000	0.000	0.000	0.000	0.000
66	H	65	GLY	0	0.009	0.000	26.881	0.001	0.001	0.000	0.000	0.000	0.000
67	H	66	ARG	1	0.753	0.854	26.933	0.082	0.082	0.000	0.000	0.000	0.000
68	H	67	VAL	0	-0.001	0.000	20.736	-0.009	-0.009	0.000	0.000	0.000	0.000
69	H	68	THR	0	-0.032	-0.007	21.287	0.013	0.013	0.000	0.000	0.000	0.000
70	H	69	ILE	0	-0.009	-0.002	15.448	-0.017	-0.017	0.000	0.000	0.000	0.000
71	H	70	THR	0	-0.014	-0.005	16.892	0.015	0.015	0.000	0.000	0.000	0.000
72	H	71	ALA	0	0.014	-0.009	12.815	-0.018	-0.018	0.000	0.000	0.000	0.000
73	H	72	ASP	-1	-0.802	-0.851	13.847	0.130	0.130	0.000	0.000	0.000	0.000
74	H	73	GLU	-1	-0.856	-0.947	12.639	0.342	0.342	0.000	0.000	0.000	0.000
75	H	74	SER	0	-0.095	-0.051	13.066	0.050	0.050	0.000	0.000	0.000	0.000
76	H	75	THR	0	-0.055	-0.059	13.661	-0.007	-0.007	0.000	0.000	0.000	0.000
77	H	76	SER	0	-0.018	0.006	8.157	0.019	0.019	0.000	0.000	0.000	0.000
78	H	77	THR	0	-0.039	-0.025	9.086	-0.077	-0.077	0.000	0.000	0.000	0.000
79	H	78	ALA	0	0.018	0.020	10.927	0.037	0.037	0.000	0.000	0.000	0.000
80	H	79	TYR	0	0.004	-0.029	12.393	-0.072	-0.072	0.000	0.000	0.000	0.000
81	H	80	MET	0	-0.023	0.013	15.555	0.024	0.024	0.000	0.000	0.000	0.000
82	H	81	GLU	-1	-0.840	-0.912	17.633	-0.064	-0.064	0.000	0.000	0.000	0.000
83	H	82	LEU	0	0.027	0.013	21.305	0.008	0.008	0.000	0.000	0.000	0.000
84	H	82	SER	0	-0.010	-0.017	23.483	-0.002	-0.002	0.000	0.000	0.000	0.000
85	H	82	SER	0	0.007	-0.008	27.221	-0.001	-0.001	0.000	0.000	0.000	0.000
86	H	82	LEU	0	-0.055	-0.017	24.797	-0.002	-0.002	0.000	0.000	0.000	0.000
87	H	83	ARG	1	1.017	1.012	28.725	0.073	0.073	0.000	0.000	0.000	0.000
88	H	84	SER	0	0.049	0.020	28.896	-0.008	-0.008	0.000	0.000	0.000	0.000
89	H	85	GLU	-1	-0.874	-0.946	28.886	-0.097	-0.097	0.000	0.000	0.000	0.000
90	H	86	ASP	-1	-0.801	-0.857	24.900	-0.106	-0.106	0.000	0.000	0.000	0.000
91	H	87	THR	0	-0.012	0.016	23.949	-0.013	-0.013	0.000	0.000	0.000	0.000
92	H	88	ALA	0	-0.011	-0.002	20.842	0.002	0.002	0.000	0.000	0.000	0.000
93	H	89	VAL	0	-0.013	0.003	15.944	0.003	0.003	0.000	0.000	0.000	0.000
94	H	90	TYR	0	-0.033	-0.051	16.373	0.012	0.012	0.000	0.000	0.000	0.000
95	H	91	TYR	0	0.019	0.009	11.496	-0.029	-0.029	0.000	0.000	0.000	0.000
96	H	93	ALA	0	0.026	-0.001	7.574	-0.147	-0.147	0.000	0.000	0.000	0.000
97	H	94	ARG	1	0.832	0.907	3.111	-2.614	-0.658	0.720	-0.712	-1.964	-0.006
98	H	95	GLY	0	0.026	0.014	6.395	-0.201	-0.201	0.000	0.000	0.000	0.000
99	H	96	PRO	0	-0.002	0.027	7.897	0.104	0.104	0.000	0.000	0.000	0.000
100	H	97	GLU	-1	-0.831	-0.929	9.754	0.183	0.183	0.000	0.000	0.000	0.000
101	H	98	TYR	0	-0.059	-0.034	13.320	0.019	0.019	0.000	0.000	0.000	0.000
102	H	99	TYR	0	0.017	0.010	16.651	-0.008	-0.008	0.000	0.000	0.000	0.000
103	H	100	ASP	-1	-0.863	-0.921	19.871	0.033	0.033	0.000	0.000	0.000	0.000
104	H	100	TYR	0	0.050	0.001	22.834	0.002	0.002	0.000	0.000	0.000	0.000
105	H	100	VAL	0	-0.040	-0.019	25.930	-0.003	-0.003	0.000	0.000	0.000	0.000
106	H	100	TRP	0	-0.057	-0.033	22.521	-0.004	-0.004	0.000	0.000	0.000	0.000
107	H	100	GLY	0	-0.003	0.020	25.858	0.000	0.000	0.000	0.000	0.000	0.000
108	H	100	SER	0	-0.033	-0.032	20.976	0.007	0.007	0.000	0.000	0.000	0.000
109	H	100	TYR	0	0.037	0.036	16.493	-0.008	-0.008	0.000	0.000	0.000	0.000
110	H	100	ARG	1	0.823	0.910	17.547	-0.036	-0.036	0.000	0.000	0.000	0.000
111	H	100	TYR	0	0.033	-0.005	13.606	0.012	0.012	0.000	0.000	0.000	0.000
112	H	100	ASN	0	-0.021	-0.023	12.519	-0.025	-0.025	0.000	0.000	0.000	0.000
113	H	100	TYR	0	0.000	0.005	9.654	0.004	0.004	0.000	0.000	0.000	0.000
114	H	100	PHE	0	0.015	-0.004	8.975	0.027	0.027	0.000	0.000	0.000	0.000
115	H	101	ASP	-1	-0.795	-0.902	4.930	-0.903	-0.758	-0.001	-0.006	-0.138	0.000
116	H	102	TYR	0	-0.021	0.005	2.879	-4.672	-1.459	2.574	-1.562	-4.225	-0.020
117	H	103	TRP	0	0.000	-0.008	5.145	0.341	0.414	-0.001	-0.001	-0.071	0.000
118	H	104	GLY	0	0.046	0.022	6.677	-0.302	-0.302	0.000	0.000	0.000	0.000
119	H	105	GLN	0	-0.028	-0.009	7.952	-0.007	-0.007	0.000	0.000	0.000	0.000
120	H	106	GLY	0	0.019	0.016	11.012	0.079	0.079	0.000	0.000	0.000	0.000
121	H	107	THR	0	-0.041	-0.028	13.513	-0.010	-0.010	0.000	0.000	0.000	0.000
122	H	108	LEU	0	-0.044	-0.015	16.448	0.023	0.023	0.000	0.000	0.000	0.000
123	H	109	VAL	0	0.013	0.011	19.805	0.011	0.011	0.000	0.000	0.000	0.000
124	H	110	THR	0	-0.013	-0.021	22.270	0.004	0.004	0.000	0.000	0.000	0.000
125	H	111	VAL	0	0.016	0.016	25.927	0.006	0.006	0.000	0.000	0.000	0.000
126	H	112	SER	0	0.023	0.002	28.545	0.005	0.005	0.000	0.000	0.000	0.000
127	H	113	SER	0	0.025	0.013	31.890	0.000	0.000	0.000	0.000	0.000	0.000
128	H	114	GLY	0	0.000	-0.002	34.313	0.004	0.004	0.000	0.000	0.000	0.000
129	H	115	SER	0	-0.014	-0.024	33.020	-0.004	-0.004	0.000	0.000	0.000	0.000
130	H	116	ALA	0	-0.007	0.008	29.873	-0.003	-0.003	0.000	0.000	0.000	0.000
131	H	117	SER	0	-0.009	-0.009	31.788	0.009	0.009	0.000	0.000	0.000	0.000
132	H	118	ALA	0	0.002	0.000	31.481	-0.009	-0.009	0.000	0.000	0.000	0.000
133	H	119	PRO	0	-0.028	0.002	30.041	0.005	0.005	0.000	0.000	0.000	0.000
134	H	120	THR	0	0.024	0.016	33.177	0.004	0.004	0.000	0.000	0.000	0.000
135	H	121	LEU	0	-0.011	-0.010	31.591	-0.003	-0.003	0.000	0.000	0.000	0.000
136	H	122	PHE	0	0.005	-0.003	35.724	0.008	0.008	0.000	0.000	0.000	0.000
137	H	123	PRO	0	0.015	0.017	37.447	-0.006	-0.006	0.000	0.000	0.000	0.000
138	H	124	LEU	0	-0.040	-0.013	36.220	0.005	0.005	0.000	0.000	0.000	0.000
139	H	125	ALA	0	0.038	0.008	38.649	-0.004	-0.004	0.000	0.000	0.000	0.000
140	H	126	PRO	0	0.005	0.030	39.222	0.002	0.002	0.000	0.000	0.000	0.000
141	H	127	SER	0	-0.014	-0.029	41.396	0.006	0.006	0.000	0.000	0.000	0.000
142	H	128	SER	0	0.058	0.020	44.677	-0.002	-0.002	0.000	0.000	0.000	0.000
143	H	129	LYS	1	0.918	0.963	46.412	0.064	0.064	0.000	0.000	0.000	0.000
144	H	130	SER	0	-0.004	0.009	40.793	0.000	0.000	0.000	0.000	0.000	0.000
145	H	133	THR	0	0.006	0.005	41.055	-0.005	-0.005	0.000	0.000	0.000	0.000
146	H	134	SER	0	-0.019	-0.024	42.187	0.004	0.004	0.000	0.000	0.000	0.000
147	H	135	GLY	0	0.056	0.047	42.121	-0.003	-0.003	0.000	0.000	0.000	0.000
148	H	136	GLY	0	0.009	-0.001	41.774	0.002	0.002	0.000	0.000	0.000	0.000
149	H	137	THR	0	-0.033	-0.002	36.743	-0.003	-0.003	0.000	0.000	0.000	0.000
150	H	138	ALA	0	0.008	-0.002	38.215	0.005	0.005	0.000	0.000	0.000	0.000
151	H	139	ALA	0	-0.010	0.009	36.508	-0.007	-0.007	0.000	0.000	0.000	0.000
152	H	140	LEU	0	0.010	0.011	33.961	0.008	0.008	0.000	0.000	0.000	0.000
153	H	141	GLY	0	0.047	0.004	33.929	-0.009	-0.009	0.000	0.000	0.000	0.000
154	H	142	CYS	0	-0.035	0.014	30.038	-0.008	-0.008	0.000	0.000	0.000	0.000
155	H	143	LEU	0	-0.001	0.012	33.824	-0.006	-0.006	0.000	0.000	0.000	0.000
156	H	144	VAL	0	-0.015	-0.023	29.867	0.005	0.005	0.000	0.000	0.000	0.000
157	H	145	LYS	1	0.878	0.910	33.209	0.095	0.095	0.000	0.000	0.000	0.000
158	H	146	ASP	-1	-0.786	-0.874	35.378	-0.099	-0.099	0.000	0.000	0.000	0.000
159	H	147	TYR	0	-0.018	-0.025	27.913	0.005	0.005	0.000	0.000	0.000	0.000
160	H	148	PHE	0	0.028	0.020	30.791	-0.001	-0.001	0.000	0.000	0.000	0.000
161	H	149	PRO	0	0.017	0.018	26.646	0.005	0.005	0.000	0.000	0.000	0.000
162	H	150	GLU	-1	-0.764	-0.865	24.772	-0.206	-0.206	0.000	0.000	0.000	0.000
163	H	151	PRO	0	-0.014	-0.006	20.792	0.003	0.003	0.000	0.000	0.000	0.000
164	H	152	VAL	0	-0.024	-0.026	23.967	0.008	0.008	0.000	0.000	0.000	0.000
165	H	153	THR	0	-0.001	0.008	19.874	-0.019	-0.019	0.000	0.000	0.000	0.000
166	H	154	VAL	0	0.005	-0.017	23.087	0.020	0.020	0.000	0.000	0.000	0.000
167	H	156	SER	0	-0.042	-0.023	23.017	-0.024	-0.024	0.000	0.000	0.000	0.000
168	H	157	TRP	0	0.056	0.032	24.923	0.024	0.024	0.000	0.000	0.000	0.000
169	H	162	ASN	0	-0.034	-0.042	26.131	-0.009	-0.009	0.000	0.000	0.000	0.000
170	H	163	SER	0	0.003	-0.014	24.227	0.003	0.003	0.000	0.000	0.000	0.000
171	H	164	GLY	0	-0.004	0.001	21.686	-0.020	-0.020	0.000	0.000	0.000	0.000
172	H	165	ALA	0	-0.019	0.007	22.195	-0.015	-0.015	0.000	0.000	0.000	0.000
173	H	166	LEU	0	-0.041	-0.005	24.442	0.010	0.010	0.000	0.000	0.000	0.000
174	H	167	THR	0	0.006	-0.007	21.052	0.001	0.001	0.000	0.000	0.000	0.000
175	H	168	SER	0	-0.006	-0.014	24.367	-0.003	-0.003	0.000	0.000	0.000	0.000
176	H	169	GLY	0	0.078	0.040	26.497	0.011	0.011	0.000	0.000	0.000	0.000
177	H	171	VAL	0	-0.043	-0.025	25.913	0.011	0.011	0.000	0.000	0.000	0.000
178	H	172	HIS	0	0.004	0.015	27.087	-0.015	-0.015	0.000	0.000	0.000	0.000
179	H	173	THR	0	-0.011	-0.006	25.914	0.019	0.019	0.000	0.000	0.000	0.000
180	H	174	PHE	0	-0.017	0.002	27.267	-0.008	-0.008	0.000	0.000	0.000	0.000
181	H	175	PRO	0	0.016	-0.009	27.374	-0.005	-0.005	0.000	0.000	0.000	0.000
182	H	176	ALA	0	0.000	0.022	28.179	0.012	0.012	0.000	0.000	0.000	0.000
183	H	177	VAL	0	-0.012	-0.008	30.146	0.001	0.001	0.000	0.000	0.000	0.000
184	H	178	LEU	0	-0.044	-0.018	32.616	0.001	0.001	0.000	0.000	0.000	0.000
185	H	179	GLN	0	-0.025	-0.040	34.174	0.008	0.008	0.000	0.000	0.000	0.000
186	H	180	SER	0	0.024	-0.002	37.798	0.000	0.000	0.000	0.000	0.000	0.000
187	H	182	SER	0	-0.016	-0.003	39.381	0.001	0.001	0.000	0.000	0.000	0.000
188	H	183	GLY	0	0.026	0.022	36.945	0.002	0.002	0.000	0.000	0.000	0.000
189	H	184	LEU	0	-0.046	-0.015	34.604	-0.005	-0.005	0.000	0.000	0.000	0.000
190	H	185	TYR	0	-0.002	0.005	29.363	0.003	0.003	0.000	0.000	0.000	0.000
191	H	186	SER	0	0.019	0.002	33.048	0.005	0.005	0.000	0.000	0.000	0.000
192	H	187	LEU	0	-0.016	0.014	27.798	-0.001	-0.001	0.000	0.000	0.000	0.000
193	H	188	SER	0	0.016	0.001	32.309	0.008	0.008	0.000	0.000	0.000	0.000
194	H	189	SER	0	-0.014	-0.019	28.438	-0.007	-0.007	0.000	0.000	0.000	0.000
195	H	190	VAL	0	0.012	-0.007	31.113	0.011	0.011	0.000	0.000	0.000	0.000
196	H	191	VAL	0	0.019	0.017	29.883	-0.012	-0.012	0.000	0.000	0.000	0.000
197	H	192	THR	0	0.009	0.005	31.950	0.010	0.010	0.000	0.000	0.000	0.000
198	H	193	VAL	0	-0.009	-0.009	32.406	-0.008	-0.008	0.000	0.000	0.000	0.000
199	H	194	PRO	0	0.072	0.035	34.073	0.006	0.006	0.000	0.000	0.000	0.000
200	H	195	SER	0	0.004	0.001	37.342	0.000	0.000	0.000	0.000	0.000	0.000
201	H	196	SER	0	0.009	-0.006	40.065	0.001	0.001	0.000	0.000	0.000	0.000
202	H	197	SER	0	-0.011	-0.007	36.707	0.001	0.001	0.000	0.000	0.000	0.000
203	H	198	LEU	0	0.013	0.002	38.455	-0.002	-0.002	0.000	0.000	0.000	0.000
204	H	199	GLY	0	-0.016	0.003	40.333	0.000	0.000	0.000	0.000	0.000	0.000
205	H	200	THR	0	-0.037	-0.025	39.749	0.001	0.001	0.000	0.000	0.000	0.000
206	H	203	GLN	0	-0.037	-0.009	32.503	0.001	0.001	0.000	0.000	0.000	0.000
207	H	205	THR	0	-0.012	0.002	33.850	0.002	0.002	0.000	0.000	0.000	0.000
208	H	206	TYR	0	0.034	0.000	32.121	-0.011	-0.011	0.000	0.000	0.000	0.000
209	H	207	ILE	0	0.010	-0.002	30.747	0.008	0.008	0.000	0.000	0.000	0.000
210	H	209	ASN	0	0.051	0.023	26.075	-0.003	-0.003	0.000	0.000	0.000	0.000
211	H	210	VAL	0	0.013	0.000	26.874	-0.016	-0.016	0.000	0.000	0.000	0.000
212	H	211	ASN	0	-0.036	-0.010	21.652	0.027	0.027	0.000	0.000	0.000	0.000
213	H	212	HIS	1	0.848	0.901	24.895	0.153	0.153	0.000	0.000	0.000	0.000
214	H	213	LYS	1	0.941	0.959	21.038	0.196	0.196	0.000	0.000	0.000	0.000
215	H	214	PRO	0	0.013	0.006	23.834	0.013	0.013	0.000	0.000	0.000	0.000
216	H	215	SER	0	0.016	0.006	26.115	0.008	0.008	0.000	0.000	0.000	0.000
217	H	216	ASN	0	-0.031	0.001	25.999	-0.005	-0.005	0.000	0.000	0.000	0.000
218	H	217	THR	0	0.035	0.029	27.766	0.009	0.009	0.000	0.000	0.000	0.000
219	H	218	LYS	1	0.915	0.952	22.992	0.205	0.205	0.000	0.000	0.000	0.000
220	H	219	VAL	0	0.002	0.004	28.854	0.012	0.012	0.000	0.000	0.000	0.000
221	H	220	ASP	-1	-0.809	-0.886	29.115	-0.174	-0.174	0.000	0.000	0.000	0.000
222	H	221	LYS	1	0.864	0.925	31.773	0.112	0.112	0.000	0.000	0.000	0.000
223	H	222	LYS	1	0.892	0.939	34.152	0.083	0.083	0.000	0.000	0.000	0.000
224	H	225	VAL	0	-0.031	-0.018	35.321	0.005	0.005	0.000	0.000	0.000	0.000
225	H	226	GLU	-1	-0.873	-0.922	37.645	-0.084	-0.084	0.000	0.000	0.000	0.000
226	H	227	PRO	0	0.033	0.004	40.669	0.000	0.000	0.000	0.000	0.000	0.000
227	H	228	LYS	1	0.873	0.935	42.930	0.066	0.066	0.000	0.000	0.000	0.000
228	H	229	SER	0	0.020	0.013	46.075	0.002	0.002	0.000	0.000	0.000	0.000
229	H	230	CYS	0	0.039	0.033	49.075	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(H:2:VAL)