FMO DATABASE

FMODB ID: 5Y29Z

Calculation Name: 3CFV-B-Xray547

Preferred Name: Histone H4

Target Type: SINGLE PROTEIN

Ligand Name: arsenic

Ligand 3-letter code: ARS

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3CFV

Chain ID: B

ChEMBL ID: CHEMBL5876

UniProt ID: P62805

Base Structure: X-ray

Registration Date: 2025-10-04

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	393
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6984097.98747
FMO2-HF: Nuclear repulsion	6827164.175408
FMO2-HF: Total energy	-156933.812062
FMO2-MP2: Total energy	-157391.677161

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(A:-2:HIS)

Summations of interaction energy for fragment #1(A:-2:HIS)

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.
-207.763	-204.241	0.029	-1.692	-1.86	-0.01

Interaction energy analysis for fragmet #1(A:-2:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.862 / q_NPA : 0.915

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	A	0	ALA	0	-0.005	0.009	3.086	4.253	6.669	0.006	-1.038	-1.385	-0.004
4	A	1	MET	0	0.017	0.004	3.235	-14.237	-13.131	0.023	-0.654	-0.475	-0.006
5	A	2	ALA	0	-0.004	-0.003	5.919	0.166	0.166	0.000	0.000	0.000	0.000
6	A	3	SER	0	-0.049	-0.030	7.735	2.099	2.099	0.000	0.000	0.000	0.000
7	A	4	LYS	1	0.892	0.932	11.031	18.440	18.440	0.000	0.000	0.000	0.000
8	A	5	GLU	-1	-0.886	-0.935	14.150	-15.333	-15.333	0.000	0.000	0.000	0.000
9	A	6	MET	0	-0.043	0.010	15.707	-0.804	-0.804	0.000	0.000	0.000	0.000
10	A	7	PHE	0	-0.069	-0.042	14.267	-1.625	-1.625	0.000	0.000	0.000	0.000
11	A	8	GLU	-1	-0.864	-0.935	15.904	-14.267	-14.267	0.000	0.000	0.000	0.000
12	A	9	ASP	-1	-0.824	-0.908	19.072	-13.830	-13.830	0.000	0.000	0.000	0.000
13	A	10	THR	0	0.022	-0.005	20.046	0.749	0.749	0.000	0.000	0.000	0.000
14	A	11	VAL	0	-0.083	-0.032	22.819	0.582	0.582	0.000	0.000	0.000	0.000
15	A	12	GLU	-1	-0.839	-0.912	25.253	-10.991	-10.991	0.000	0.000	0.000	0.000
16	A	13	GLU	-1	-0.883	-0.940	23.884	-12.377	-12.377	0.000	0.000	0.000	0.000
17	A	14	ARG	1	0.852	0.911	23.900	12.752	12.752	0.000	0.000	0.000	0.000
18	A	15	VAL	0	-0.016	-0.001	28.928	0.386	0.386	0.000	0.000	0.000	0.000
19	A	16	ILE	0	0.013	0.017	27.734	0.419	0.419	0.000	0.000	0.000	0.000
20	A	17	ASN	0	0.034	0.010	27.893	0.491	0.491	0.000	0.000	0.000	0.000
21	A	18	GLU	-1	-0.890	-0.932	31.913	-8.905	-8.905	0.000	0.000	0.000	0.000
22	A	19	GLU	-1	-0.866	-0.921	34.565	-8.651	-8.651	0.000	0.000	0.000	0.000
23	A	20	TYR	0	0.055	0.035	34.033	0.329	0.329	0.000	0.000	0.000	0.000
24	A	21	LYS	1	0.794	0.869	34.079	9.495	9.495	0.000	0.000	0.000	0.000
25	A	22	ILE	0	-0.067	-0.023	37.696	0.287	0.287	0.000	0.000	0.000	0.000
26	A	23	TRP	0	0.052	0.030	38.455	0.102	0.102	0.000	0.000	0.000	0.000
27	A	24	LYS	1	0.947	0.976	37.886	8.412	8.412	0.000	0.000	0.000	0.000
28	A	25	LYS	1	0.815	0.902	40.831	7.818	7.818	0.000	0.000	0.000	0.000
29	A	26	ASN	0	0.034	0.015	43.711	0.250	0.250	0.000	0.000	0.000	0.000
30	A	27	THR	0	-0.029	-0.016	42.356	0.150	0.150	0.000	0.000	0.000	0.000
31	A	28	PRO	0	-0.011	-0.015	45.405	0.083	0.083	0.000	0.000	0.000	0.000
32	A	29	PHE	0	-0.043	-0.013	48.725	0.142	0.142	0.000	0.000	0.000	0.000
33	A	30	LEU	0	-0.008	0.001	45.360	0.057	0.057	0.000	0.000	0.000	0.000
34	A	31	TYR	0	-0.064	-0.051	42.228	-0.083	-0.083	0.000	0.000	0.000	0.000
35	A	32	ASP	-1	-0.751	-0.844	48.164	-6.037	-6.037	0.000	0.000	0.000	0.000
36	A	33	LEU	0	-0.025	-0.014	45.908	-0.043	-0.043	0.000	0.000	0.000	0.000
37	A	34	VAL	0	-0.012	-0.020	42.415	-0.138	-0.138	0.000	0.000	0.000	0.000
38	A	35	MET	0	-0.077	-0.004	41.875	0.038	0.038	0.000	0.000	0.000	0.000
39	A	36	THR	0	-0.036	-0.026	36.497	-0.102	-0.102	0.000	0.000	0.000	0.000
40	A	37	HIS	0	-0.003	-0.008	34.243	0.127	0.127	0.000	0.000	0.000	0.000
41	A	38	ALA	0	0.029	0.025	30.011	-0.115	-0.115	0.000	0.000	0.000	0.000
42	A	39	LEU	0	-0.032	-0.011	30.051	0.120	0.120	0.000	0.000	0.000	0.000
43	A	40	GLN	0	-0.044	-0.027	25.524	0.164	0.164	0.000	0.000	0.000	0.000
44	A	41	TRP	0	-0.007	0.000	21.122	-0.492	-0.492	0.000	0.000	0.000	0.000
45	A	42	PRO	0	0.027	0.027	24.512	0.539	0.539	0.000	0.000	0.000	0.000
46	A	43	SER	0	-0.024	-0.025	27.489	-0.067	-0.067	0.000	0.000	0.000	0.000
47	A	44	LEU	0	0.033	0.018	26.838	0.127	0.127	0.000	0.000	0.000	0.000
48	A	45	THR	0	-0.053	-0.036	30.664	0.343	0.343	0.000	0.000	0.000	0.000
49	A	46	VAL	0	0.021	0.009	34.427	-0.075	-0.075	0.000	0.000	0.000	0.000
50	A	47	GLN	0	0.040	0.020	37.670	0.011	0.011	0.000	0.000	0.000	0.000
51	A	48	TRP	0	-0.012	0.007	41.311	-0.033	-0.033	0.000	0.000	0.000	0.000
52	A	49	LEU	0	-0.050	-0.031	43.772	0.038	0.038	0.000	0.000	0.000	0.000
53	A	50	PRO	0	-0.012	0.001	46.357	0.046	0.046	0.000	0.000	0.000	0.000
54	A	51	GLU	-1	-0.881	-0.941	49.122	-6.305	-6.305	0.000	0.000	0.000	0.000
55	A	52	VAL	0	0.017	0.005	50.015	-0.107	-0.107	0.000	0.000	0.000	0.000
56	A	53	THR	0	-0.076	-0.038	52.288	0.149	0.149	0.000	0.000	0.000	0.000
57	A	54	LYS	1	0.981	0.994	53.551	5.631	5.631	0.000	0.000	0.000	0.000
58	A	55	PRO	0	-0.038	-0.007	53.234	0.111	0.111	0.000	0.000	0.000	0.000
59	A	56	GLU	-1	-0.905	-0.962	56.533	-5.068	-5.068	0.000	0.000	0.000	0.000
60	A	57	GLY	0	-0.045	-0.029	58.399	-0.055	-0.055	0.000	0.000	0.000	0.000
61	A	58	LYS	1	0.825	0.924	53.611	5.841	5.841	0.000	0.000	0.000	0.000
62	A	59	ASP	-1	-0.834	-0.905	53.858	-5.884	-5.884	0.000	0.000	0.000	0.000
63	A	60	TYR	0	-0.012	-0.011	50.520	-0.094	-0.094	0.000	0.000	0.000	0.000
64	A	61	ALA	0	0.020	0.015	51.608	0.093	0.093	0.000	0.000	0.000	0.000
65	A	62	LEU	0	-0.080	-0.041	48.693	-0.153	-0.153	0.000	0.000	0.000	0.000
66	A	63	HIS	0	0.071	0.043	46.888	0.046	0.046	0.000	0.000	0.000	0.000
67	A	64	TRP	0	-0.051	-0.048	44.330	-0.060	-0.060	0.000	0.000	0.000	0.000
68	A	65	LEU	0	0.025	0.023	39.725	0.044	0.044	0.000	0.000	0.000	0.000
69	A	66	VAL	0	-0.030	-0.016	38.023	-0.053	-0.053	0.000	0.000	0.000	0.000
70	A	67	LEU	0	0.000	-0.012	34.242	-0.044	-0.044	0.000	0.000	0.000	0.000
71	A	68	GLY	0	0.030	0.003	32.313	0.110	0.110	0.000	0.000	0.000	0.000
72	A	69	THR	0	-0.084	-0.037	26.633	0.008	0.008	0.000	0.000	0.000	0.000
73	A	70	HIS	0	0.048	0.023	22.985	0.325	0.325	0.000	0.000	0.000	0.000
74	A	71	THR	0	0.027	0.014	21.313	-0.367	-0.367	0.000	0.000	0.000	0.000
75	A	72	SER	0	0.032	0.008	17.522	0.157	0.157	0.000	0.000	0.000	0.000
76	A	73	ASP	-1	-0.898	-0.929	16.505	-18.547	-18.547	0.000	0.000	0.000	0.000
77	A	74	GLU	-1	-0.940	-0.983	18.913	-13.896	-13.896	0.000	0.000	0.000	0.000
78	A	75	GLN	0	-0.057	-0.032	22.298	0.117	0.117	0.000	0.000	0.000	0.000
79	A	76	ASN	0	0.076	0.035	24.385	0.131	0.131	0.000	0.000	0.000	0.000
80	A	77	HIS	0	-0.025	-0.033	27.848	0.228	0.228	0.000	0.000	0.000	0.000
81	A	78	LEU	0	0.034	0.042	31.524	-0.068	-0.068	0.000	0.000	0.000	0.000
82	A	79	VAL	0	-0.049	-0.040	33.810	0.084	0.084	0.000	0.000	0.000	0.000
83	A	80	VAL	0	0.004	0.027	36.621	0.055	0.055	0.000	0.000	0.000	0.000
84	A	81	ALA	0	0.024	0.003	38.281	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	82	ARG	1	0.814	0.890	40.294	7.168	7.168	0.000	0.000	0.000	0.000
86	A	83	VAL	0	0.013	-0.010	41.809	-0.163	-0.163	0.000	0.000	0.000	0.000
87	A	84	HIS	0	-0.098	-0.047	44.374	0.220	0.220	0.000	0.000	0.000	0.000
88	A	85	ILE	0	0.054	0.015	46.133	-0.161	-0.161	0.000	0.000	0.000	0.000
89	A	86	PRO	0	-0.014	-0.024	47.591	0.097	0.097	0.000	0.000	0.000	0.000
90	A	87	ASN	0	-0.052	-0.030	50.818	-0.099	-0.099	0.000	0.000	0.000	0.000
91	A	88	ASP	-1	-0.916	-0.957	53.866	-5.828	-5.828	0.000	0.000	0.000	0.000
92	A	89	ASP	-2	-1.935	-1.948	55.486	-11.042	-11.042	0.000	0.000	0.000	0.000
93	A	110	VAL	0	-0.056	-0.037	42.006	-0.032	-0.032	0.000	0.000	0.000	0.000
94	A	111	THR	0	0.032	0.020	44.014	0.122	0.122	0.000	0.000	0.000	0.000
95	A	112	GLY	0	0.113	0.046	44.367	-0.109	-0.109	0.000	0.000	0.000	0.000
96	A	113	LYS	1	0.787	0.884	42.972	6.977	6.977	0.000	0.000	0.000	0.000
97	A	114	ILE	0	0.029	0.022	37.382	0.057	0.057	0.000	0.000	0.000	0.000
98	A	115	GLU	-1	-0.831	-0.888	40.115	-7.157	-7.157	0.000	0.000	0.000	0.000
99	A	116	CYS	0	-0.038	-0.023	37.108	-0.155	-0.155	0.000	0.000	0.000	0.000
100	A	117	GLU	-1	-0.836	-0.886	39.832	-6.782	-6.782	0.000	0.000	0.000	0.000
101	A	118	ILE	0	-0.031	-0.019	40.064	0.065	0.065	0.000	0.000	0.000	0.000
102	A	119	LYS	1	0.918	0.972	31.202	9.603	9.603	0.000	0.000	0.000	0.000
103	A	120	ILE	0	-0.002	-0.009	35.874	0.068	0.068	0.000	0.000	0.000	0.000
104	A	121	ASN	0	-0.037	-0.018	32.276	-0.282	-0.282	0.000	0.000	0.000	0.000
105	A	122	HIS	0	0.003	-0.002	29.991	0.697	0.697	0.000	0.000	0.000	0.000
106	A	123	GLU	-1	-0.926	-0.974	27.631	-11.578	-11.578	0.000	0.000	0.000	0.000
107	A	124	GLY	0	0.043	0.021	25.529	0.112	0.112	0.000	0.000	0.000	0.000
108	A	125	GLU	-1	-0.849	-0.918	23.617	-12.518	-12.518	0.000	0.000	0.000	0.000
109	A	126	VAL	0	-0.089	-0.051	27.225	0.365	0.365	0.000	0.000	0.000	0.000
110	A	127	ASN	0	-0.025	-0.016	28.683	-0.046	-0.046	0.000	0.000	0.000	0.000
111	A	128	ARG	1	0.948	0.969	30.945	8.807	8.807	0.000	0.000	0.000	0.000
112	A	129	ALA	0	0.021	0.019	34.690	0.014	0.014	0.000	0.000	0.000	0.000
113	A	130	ARG	1	0.833	0.907	37.268	8.139	8.139	0.000	0.000	0.000	0.000
114	A	131	TYR	0	-0.001	0.017	41.044	0.046	0.046	0.000	0.000	0.000	0.000
115	A	132	MET	0	-0.019	0.006	44.197	0.035	0.035	0.000	0.000	0.000	0.000
116	A	133	PRO	0	0.007	-0.010	47.280	0.085	0.085	0.000	0.000	0.000	0.000
117	A	134	GLN	0	-0.017	-0.026	50.159	0.001	0.001	0.000	0.000	0.000	0.000
118	A	135	ASN	0	-0.066	-0.044	50.276	0.107	0.107	0.000	0.000	0.000	0.000
119	A	136	PRO	0	0.093	0.058	47.810	-0.141	-0.141	0.000	0.000	0.000	0.000
120	A	137	HIS	1	0.852	0.926	46.191	6.320	6.320	0.000	0.000	0.000	0.000
121	A	138	ILE	0	-0.067	-0.029	45.185	-0.083	-0.083	0.000	0.000	0.000	0.000
122	A	139	ILE	0	0.023	0.006	39.668	0.045	0.045	0.000	0.000	0.000	0.000
123	A	140	ALA	0	-0.005	0.006	40.224	-0.046	-0.046	0.000	0.000	0.000	0.000
124	A	141	THR	0	-0.027	-0.052	34.599	0.055	0.055	0.000	0.000	0.000	0.000
125	A	142	LYS	1	0.836	0.929	33.396	9.052	9.052	0.000	0.000	0.000	0.000
126	A	143	THR	0	-0.009	-0.015	29.702	-0.120	-0.120	0.000	0.000	0.000	0.000
127	A	144	PRO	0	0.045	0.047	25.734	0.194	0.194	0.000	0.000	0.000	0.000
128	A	145	SER	0	-0.087	-0.056	27.222	-0.166	-0.166	0.000	0.000	0.000	0.000
129	A	146	SER	0	0.001	0.002	29.721	0.100	0.100	0.000	0.000	0.000	0.000
130	A	147	ASP	-1	-0.813	-0.876	33.132	-8.518	-8.518	0.000	0.000	0.000	0.000
131	A	148	VAL	0	0.045	0.044	34.303	-0.211	-0.211	0.000	0.000	0.000	0.000
132	A	149	LEU	0	-0.030	-0.011	33.590	0.229	0.229	0.000	0.000	0.000	0.000
133	A	150	VAL	0	0.014	0.002	37.690	0.107	0.107	0.000	0.000	0.000	0.000
134	A	151	PHE	0	0.026	-0.002	35.247	0.014	0.014	0.000	0.000	0.000	0.000
135	A	152	ASP	-1	-0.750	-0.833	41.361	-6.549	-6.549	0.000	0.000	0.000	0.000
136	A	153	TYR	0	0.038	0.016	42.528	-0.024	-0.024	0.000	0.000	0.000	0.000
137	A	154	THR	0	-0.074	-0.063	43.710	0.050	0.050	0.000	0.000	0.000	0.000
138	A	155	LYS	1	0.817	0.904	45.113	6.691	6.691	0.000	0.000	0.000	0.000
139	A	156	HIS	1	0.827	0.902	40.437	7.541	7.541	0.000	0.000	0.000	0.000
140	A	157	PRO	0	0.001	0.010	39.699	0.157	0.157	0.000	0.000	0.000	0.000
141	A	158	ALA	0	0.059	0.020	40.891	-0.130	-0.130	0.000	0.000	0.000	0.000
142	A	159	LYS	1	0.876	0.941	35.183	8.675	8.675	0.000	0.000	0.000	0.000
143	A	160	PRO	0	0.031	0.031	34.110	0.114	0.114	0.000	0.000	0.000	0.000
144	A	161	ASP	-1	-0.827	-0.903	35.381	-8.956	-8.956	0.000	0.000	0.000	0.000
145	A	162	PRO	0	-0.047	-0.048	31.376	-0.159	-0.159	0.000	0.000	0.000	0.000
146	A	163	SER	0	-0.042	-0.031	30.235	-0.385	-0.385	0.000	0.000	0.000	0.000
147	A	164	GLY	0	0.064	0.038	29.546	-0.265	-0.265	0.000	0.000	0.000	0.000
148	A	165	GLU	-1	-0.962	-0.978	30.589	-9.635	-9.635	0.000	0.000	0.000	0.000
149	A	166	CYS	0	-0.084	-0.019	31.877	0.350	0.350	0.000	0.000	0.000	0.000
150	A	167	ASN	0	-0.042	-0.025	33.806	0.161	0.161	0.000	0.000	0.000	0.000
151	A	168	PRO	0	-0.007	0.006	36.170	0.199	0.199	0.000	0.000	0.000	0.000
152	A	169	ASP	-1	-0.886	-0.937	38.943	-7.202	-7.202	0.000	0.000	0.000	0.000
153	A	170	LEU	0	-0.036	-0.024	41.488	0.168	0.168	0.000	0.000	0.000	0.000
154	A	171	ARG	1	0.863	0.937	33.330	8.781	8.781	0.000	0.000	0.000	0.000
155	A	172	LEU	0	-0.005	-0.003	39.447	0.203	0.203	0.000	0.000	0.000	0.000
156	A	173	ARG	1	0.882	0.928	36.222	8.159	8.159	0.000	0.000	0.000	0.000
157	A	174	GLY	0	0.029	-0.006	39.068	0.246	0.246	0.000	0.000	0.000	0.000
158	A	175	HIS	0	0.009	0.031	35.480	0.108	0.108	0.000	0.000	0.000	0.000
159	A	176	GLN	0	-0.072	-0.049	33.616	-0.136	-0.136	0.000	0.000	0.000	0.000
160	A	177	LYS	1	0.842	0.924	28.936	9.829	9.829	0.000	0.000	0.000	0.000
161	A	178	GLU	-1	-0.774	-0.856	26.928	-11.126	-11.126	0.000	0.000	0.000	0.000
162	A	179	GLY	0	0.033	0.025	30.944	0.265	0.265	0.000	0.000	0.000	0.000
163	A	180	TYR	0	0.053	0.018	27.584	0.014	0.014	0.000	0.000	0.000	0.000
164	A	181	GLY	0	0.019	0.023	34.127	0.180	0.180	0.000	0.000	0.000	0.000
165	A	182	LEU	0	-0.054	-0.035	37.653	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	183	SER	0	0.003	0.017	39.987	0.104	0.104	0.000	0.000	0.000	0.000
167	A	184	TRP	0	0.008	-0.022	43.303	0.127	0.127	0.000	0.000	0.000	0.000
168	A	185	ASN	0	-0.013	0.001	46.573	0.080	0.080	0.000	0.000	0.000	0.000
169	A	186	SER	0	0.039	0.022	50.152	-0.019	-0.019	0.000	0.000	0.000	0.000
170	A	187	ASN	0	-0.048	-0.030	52.350	0.141	0.141	0.000	0.000	0.000	0.000
171	A	188	LEU	0	-0.013	0.010	53.576	0.090	0.090	0.000	0.000	0.000	0.000
172	A	189	SER	0	0.035	-0.001	52.516	-0.175	-0.175	0.000	0.000	0.000	0.000
173	A	190	GLY	0	0.033	0.017	49.398	0.033	0.033	0.000	0.000	0.000	0.000
174	A	191	HIS	0	-0.055	-0.027	48.884	-0.144	-0.144	0.000	0.000	0.000	0.000
175	A	192	LEU	0	-0.030	-0.015	42.044	-0.013	-0.013	0.000	0.000	0.000	0.000
176	A	193	LEU	0	0.000	0.002	43.973	0.009	0.009	0.000	0.000	0.000	0.000
177	A	194	SER	0	-0.015	-0.030	38.230	-0.188	-0.188	0.000	0.000	0.000	0.000
178	A	195	ALA	0	0.019	0.013	37.806	0.149	0.149	0.000	0.000	0.000	0.000
179	A	196	SER	0	0.015	-0.019	33.541	-0.220	-0.220	0.000	0.000	0.000	0.000
180	A	197	ASP	-1	-0.732	-0.873	29.280	-10.215	-10.215	0.000	0.000	0.000	0.000
181	A	198	ASP	-1	-0.888	-0.922	32.465	-8.737	-8.737	0.000	0.000	0.000	0.000
182	A	199	HIS	0	-0.044	-0.013	32.874	0.162	0.162	0.000	0.000	0.000	0.000
183	A	200	THR	0	-0.106	-0.073	37.093	0.329	0.329	0.000	0.000	0.000	0.000
184	A	201	VAL	0	0.019	0.002	39.042	-0.131	-0.131	0.000	0.000	0.000	0.000
185	A	202	CYS	0	-0.052	0.003	40.186	0.207	0.207	0.000	0.000	0.000	0.000
186	A	203	LEU	0	0.009	0.005	42.593	0.024	0.024	0.000	0.000	0.000	0.000
187	A	204	TRP	0	-0.016	-0.032	39.535	0.057	0.057	0.000	0.000	0.000	0.000
188	A	205	ASP	-1	-0.812	-0.901	46.614	-6.024	-6.024	0.000	0.000	0.000	0.000
189	A	206	ILE	0	-0.033	-0.022	45.585	-0.017	-0.017	0.000	0.000	0.000	0.000
190	A	207	ASN	0	-0.086	-0.051	48.520	0.008	0.008	0.000	0.000	0.000	0.000
191	A	208	ALA	0	-0.046	-0.009	51.525	0.122	0.122	0.000	0.000	0.000	0.000
192	A	209	GLY	0	0.017	0.017	50.141	-0.098	-0.098	0.000	0.000	0.000	0.000
193	A	210	PRO	0	0.002	0.002	48.499	0.169	0.169	0.000	0.000	0.000	0.000
194	A	211	LYS	1	0.863	0.915	51.670	5.950	5.950	0.000	0.000	0.000	0.000
195	A	212	GLU	-1	-0.912	-0.938	48.756	-6.365	-6.365	0.000	0.000	0.000	0.000
196	A	213	GLY	0	-0.007	-0.008	45.699	0.035	0.035	0.000	0.000	0.000	0.000
197	A	214	LYS	1	0.942	0.958	41.792	7.378	7.378	0.000	0.000	0.000	0.000
198	A	215	ILE	0	0.003	-0.001	40.682	-0.210	-0.210	0.000	0.000	0.000	0.000
199	A	216	VAL	0	0.004	0.012	43.179	0.198	0.198	0.000	0.000	0.000	0.000
200	A	217	ASP	-1	-0.887	-0.941	43.268	-7.375	-7.375	0.000	0.000	0.000	0.000
201	A	218	ALA	0	-0.028	-0.012	43.222	0.131	0.131	0.000	0.000	0.000	0.000
202	A	219	LYS	1	0.909	0.959	45.181	6.247	6.247	0.000	0.000	0.000	0.000
203	A	220	ALA	0	-0.032	-0.019	47.219	0.154	0.154	0.000	0.000	0.000	0.000
204	A	221	ILE	0	0.043	0.019	41.844	-0.119	-0.119	0.000	0.000	0.000	0.000
205	A	222	PHE	0	-0.049	-0.021	44.358	0.161	0.161	0.000	0.000	0.000	0.000
206	A	223	THR	0	0.013	-0.013	42.436	-0.152	-0.152	0.000	0.000	0.000	0.000
207	A	224	GLY	0	-0.023	-0.007	43.319	-0.043	-0.043	0.000	0.000	0.000	0.000
208	A	225	HIS	1	0.791	0.885	39.958	7.627	7.627	0.000	0.000	0.000	0.000
209	A	226	SER	0	-0.057	-0.042	39.628	-0.041	-0.041	0.000	0.000	0.000	0.000
210	A	227	ALA	0	0.016	0.011	34.930	-0.136	-0.136	0.000	0.000	0.000	0.000
211	A	228	VAL	0	0.025	0.027	31.122	0.219	0.219	0.000	0.000	0.000	0.000
212	A	229	VAL	0	-0.082	-0.031	34.578	0.201	0.201	0.000	0.000	0.000	0.000
213	A	230	GLU	-1	-0.849	-0.910	32.989	-9.620	-9.620	0.000	0.000	0.000	0.000
214	A	231	ASP	-1	-0.830	-0.949	36.143	-8.008	-8.008	0.000	0.000	0.000	0.000
215	A	232	VAL	0	-0.068	-0.047	39.171	0.162	0.162	0.000	0.000	0.000	0.000
216	A	233	ALA	0	0.024	0.021	42.494	-0.043	-0.043	0.000	0.000	0.000	0.000
217	A	234	TRP	0	-0.015	-0.023	45.508	0.168	0.168	0.000	0.000	0.000	0.000
218	A	235	HIS	0	-0.015	0.003	48.928	-0.033	-0.033	0.000	0.000	0.000	0.000
219	A	236	LEU	0	0.017	0.012	49.598	0.045	0.045	0.000	0.000	0.000	0.000
220	A	237	LEU	0	0.008	0.017	53.174	0.068	0.068	0.000	0.000	0.000	0.000
221	A	238	HIS	0	-0.044	-0.034	56.276	0.067	0.067	0.000	0.000	0.000	0.000
222	A	239	GLU	-1	-0.898	-0.954	55.025	-5.569	-5.569	0.000	0.000	0.000	0.000
223	A	240	SER	0	-0.023	-0.007	54.283	-0.046	-0.046	0.000	0.000	0.000	0.000
224	A	241	LEU	0	0.002	0.008	53.267	-0.073	-0.073	0.000	0.000	0.000	0.000
225	A	242	PHE	0	0.009	0.010	45.845	-0.038	-0.038	0.000	0.000	0.000	0.000
226	A	243	GLY	0	0.014	0.013	47.441	0.075	0.075	0.000	0.000	0.000	0.000
227	A	244	SER	0	-0.021	-0.021	42.989	-0.123	-0.123	0.000	0.000	0.000	0.000
228	A	245	VAL	0	0.006	-0.005	39.667	0.182	0.182	0.000	0.000	0.000	0.000
229	A	246	ALA	0	0.010	0.004	37.854	-0.136	-0.136	0.000	0.000	0.000	0.000
230	A	247	ASP	-1	-0.735	-0.878	32.793	-9.320	-9.320	0.000	0.000	0.000	0.000
231	A	248	ASP	-1	-0.846	-0.901	36.306	-7.690	-7.690	0.000	0.000	0.000	0.000
232	A	249	GLN	0	-0.027	-0.025	39.161	0.127	0.127	0.000	0.000	0.000	0.000
233	A	250	LYS	1	0.795	0.901	40.963	7.332	7.332	0.000	0.000	0.000	0.000
234	A	251	LEU	0	0.033	0.039	43.013	-0.127	-0.127	0.000	0.000	0.000	0.000
235	A	252	MET	0	-0.111	-0.056	43.909	0.181	0.181	0.000	0.000	0.000	0.000
236	A	253	ILE	0	0.029	0.018	47.143	-0.078	-0.078	0.000	0.000	0.000	0.000
237	A	254	TRP	0	-0.003	-0.011	45.731	0.154	0.154	0.000	0.000	0.000	0.000
238	A	255	ASP	-1	-0.779	-0.896	51.051	-5.601	-5.601	0.000	0.000	0.000	0.000
239	A	256	THR	0	-0.030	-0.031	50.904	0.039	0.039	0.000	0.000	0.000	0.000
240	A	257	ARG	1	0.818	0.912	53.482	5.429	5.429	0.000	0.000	0.000	0.000
241	A	258	SER	0	-0.022	0.001	54.786	0.143	0.143	0.000	0.000	0.000	0.000
242	A	259	ASN	0	-0.024	-0.021	54.755	-0.141	-0.141	0.000	0.000	0.000	0.000
243	A	260	THR	0	-0.033	-0.032	52.381	-0.023	-0.023	0.000	0.000	0.000	0.000
244	A	261	THR	0	0.017	0.024	47.528	0.036	0.036	0.000	0.000	0.000	0.000
245	A	262	SER	0	0.022	0.014	47.243	-0.124	-0.124	0.000	0.000	0.000	0.000
246	A	263	LYS	1	0.917	0.944	48.214	6.134	6.134	0.000	0.000	0.000	0.000
247	A	264	PRO	0	0.018	0.033	48.391	0.079	0.079	0.000	0.000	0.000	0.000
248	A	265	SER	0	-0.016	-0.015	50.714	0.081	0.081	0.000	0.000	0.000	0.000
249	A	266	HIS	0	-0.063	-0.035	52.293	0.153	0.153	0.000	0.000	0.000	0.000
250	A	267	LEU	0	-0.010	0.002	47.255	-0.120	-0.120	0.000	0.000	0.000	0.000
251	A	268	VAL	0	-0.002	0.003	48.370	0.143	0.143	0.000	0.000	0.000	0.000
252	A	269	ASP	-1	-0.884	-0.944	45.021	-7.179	-7.179	0.000	0.000	0.000	0.000
253	A	270	ALA	0	0.006	0.013	43.952	0.099	0.099	0.000	0.000	0.000	0.000
254	A	271	HIS	0	-0.003	-0.021	41.372	0.188	0.188	0.000	0.000	0.000	0.000
255	A	272	THR	0	-0.087	-0.049	41.432	-0.033	-0.033	0.000	0.000	0.000	0.000
256	A	273	ALA	0	0.006	0.010	36.303	-0.087	-0.087	0.000	0.000	0.000	0.000
257	A	274	GLU	-1	-0.841	-0.912	33.173	-9.047	-9.047	0.000	0.000	0.000	0.000
258	A	275	VAL	0	-0.065	-0.024	36.692	0.110	0.110	0.000	0.000	0.000	0.000
259	A	276	ASN	0	0.064	0.026	33.998	0.021	0.021	0.000	0.000	0.000	0.000
260	A	277	CYS	0	-0.065	-0.007	36.929	-0.009	-0.009	0.000	0.000	0.000	0.000
261	A	278	LEU	0	-0.050	-0.024	39.737	0.167	0.167	0.000	0.000	0.000	0.000
262	A	279	SER	0	0.045	0.027	43.550	0.042	0.042	0.000	0.000	0.000	0.000
263	A	280	PHE	0	0.000	-0.001	46.294	0.107	0.107	0.000	0.000	0.000	0.000
264	A	281	ASN	0	-0.002	0.010	50.049	0.038	0.038	0.000	0.000	0.000	0.000
265	A	282	PRO	0	-0.004	-0.009	51.313	0.067	0.067	0.000	0.000	0.000	0.000
266	A	283	TYR	0	-0.027	-0.017	53.866	0.134	0.134	0.000	0.000	0.000	0.000
267	A	284	SER	0	-0.047	-0.027	56.519	0.130	0.130	0.000	0.000	0.000	0.000
268	A	285	GLU	-1	-0.827	-0.922	56.072	-5.323	-5.323	0.000	0.000	0.000	0.000
269	A	286	PHE	0	-0.031	-0.025	56.778	-0.035	-0.035	0.000	0.000	0.000	0.000
270	A	287	ILE	0	-0.015	0.006	53.480	-0.040	-0.040	0.000	0.000	0.000	0.000
271	A	288	LEU	0	-0.041	-0.018	47.574	-0.039	-0.039	0.000	0.000	0.000	0.000
272	A	289	ALA	0	0.049	0.037	46.585	0.038	0.038	0.000	0.000	0.000	0.000
273	A	290	THR	0	-0.065	-0.051	42.959	-0.023	-0.023	0.000	0.000	0.000	0.000
274	A	291	GLY	0	0.086	0.044	40.538	0.099	0.099	0.000	0.000	0.000	0.000
275	A	292	SER	0	-0.007	-0.014	38.273	-0.079	-0.079	0.000	0.000	0.000	0.000
276	A	293	ALA	0	0.124	0.061	34.189	-0.014	-0.014	0.000	0.000	0.000	0.000
277	A	294	ASP	-1	-0.822	-0.891	35.831	-7.725	-7.725	0.000	0.000	0.000	0.000
278	A	295	LYS	1	0.866	0.949	35.621	8.806	8.806	0.000	0.000	0.000	0.000
279	A	296	THR	0	-0.046	-0.027	39.031	0.188	0.188	0.000	0.000	0.000	0.000
280	A	297	VAL	0	0.018	0.005	41.942	-0.136	-0.136	0.000	0.000	0.000	0.000
281	A	298	ALA	0	-0.049	-0.015	44.249	0.137	0.137	0.000	0.000	0.000	0.000
282	A	299	LEU	0	0.005	0.007	47.006	-0.023	-0.023	0.000	0.000	0.000	0.000
283	A	300	TRP	0	0.004	-0.003	46.876	0.125	0.125	0.000	0.000	0.000	0.000
284	A	301	ASP	-1	-0.747	-0.877	52.214	-5.444	-5.444	0.000	0.000	0.000	0.000
285	A	302	LEU	0	-0.022	-0.026	53.219	0.000	0.000	0.000	0.000	0.000	0.000
286	A	303	ARG	1	0.793	0.899	56.417	5.320	5.320	0.000	0.000	0.000	0.000
287	A	304	ASN	0	-0.062	-0.043	58.132	0.013	0.013	0.000	0.000	0.000	0.000
288	A	305	LEU	0	0.058	0.038	51.972	-0.044	-0.044	0.000	0.000	0.000	0.000
289	A	306	LYS	1	0.904	0.961	53.022	5.469	5.469	0.000	0.000	0.000	0.000
290	A	307	LEU	0	-0.061	-0.025	54.335	-0.014	-0.014	0.000	0.000	0.000	0.000
291	A	308	LYS	1	0.901	0.965	46.112	6.849	6.849	0.000	0.000	0.000	0.000
292	A	309	LEU	0	-0.076	-0.044	52.358	0.075	0.075	0.000	0.000	0.000	0.000
293	A	310	HIS	0	0.000	-0.012	50.940	0.151	0.151	0.000	0.000	0.000	0.000
294	A	311	THR	0	-0.023	-0.023	46.450	-0.131	-0.131	0.000	0.000	0.000	0.000
295	A	312	PHE	0	0.007	0.015	46.041	0.088	0.088	0.000	0.000	0.000	0.000
296	A	313	GLU	-1	-0.901	-0.953	44.277	-7.090	-7.090	0.000	0.000	0.000	0.000
297	A	314	SER	0	0.030	-0.017	42.946	0.136	0.136	0.000	0.000	0.000	0.000
298	A	315	HIS	1	0.717	0.867	37.768	8.046	8.046	0.000	0.000	0.000	0.000
299	A	316	LYS	1	0.932	0.950	35.937	8.134	8.134	0.000	0.000	0.000	0.000
300	A	317	ASP	-1	-0.882	-0.951	30.817	-10.248	-10.248	0.000	0.000	0.000	0.000
301	A	318	GLU	-1	-0.928	-0.969	30.390	-9.887	-9.887	0.000	0.000	0.000	0.000
302	A	319	ILE	0	-0.083	-0.029	34.434	-0.060	-0.060	0.000	0.000	0.000	0.000
303	A	320	PHE	0	-0.003	-0.021	30.837	-0.010	-0.010	0.000	0.000	0.000	0.000
304	A	321	GLN	0	-0.033	-0.022	35.477	0.148	0.148	0.000	0.000	0.000	0.000
305	A	322	VAL	0	-0.022	-0.024	38.358	0.069	0.069	0.000	0.000	0.000	0.000
306	A	323	HIS	0	-0.031	-0.003	40.715	0.193	0.193	0.000	0.000	0.000	0.000
307	A	324	TRP	0	0.035	-0.003	44.971	0.070	0.070	0.000	0.000	0.000	0.000
308	A	325	SER	0	0.027	0.027	48.471	-0.068	-0.068	0.000	0.000	0.000	0.000
309	A	326	PRO	0	-0.035	-0.023	49.097	0.097	0.097	0.000	0.000	0.000	0.000
310	A	327	HIS	0	-0.012	0.005	51.613	0.213	0.213	0.000	0.000	0.000	0.000
311	A	328	ASN	0	0.011	0.004	53.927	0.050	0.050	0.000	0.000	0.000	0.000
312	A	329	GLU	-1	-0.865	-0.930	53.982	-5.574	-5.574	0.000	0.000	0.000	0.000
313	A	330	THR	0	-0.060	-0.041	54.832	-0.043	-0.043	0.000	0.000	0.000	0.000
314	A	331	ILE	0	-0.016	0.021	49.995	-0.083	-0.083	0.000	0.000	0.000	0.000
315	A	332	LEU	0	-0.012	-0.011	46.121	-0.058	-0.058	0.000	0.000	0.000	0.000
316	A	333	ALA	0	0.033	0.019	43.755	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	334	SER	0	0.031	0.007	41.164	-0.046	-0.046	0.000	0.000	0.000	0.000
318	A	335	SER	0	-0.023	-0.006	36.826	-0.055	-0.055	0.000	0.000	0.000	0.000
319	A	336	GLY	0	0.100	0.035	34.420	0.042	0.042	0.000	0.000	0.000	0.000
320	A	337	THR	0	0.054	0.025	28.761	-0.090	-0.090	0.000	0.000	0.000	0.000
321	A	338	ASP	-1	-0.805	-0.877	30.889	-8.896	-8.896	0.000	0.000	0.000	0.000
322	A	339	ARG	1	0.843	0.923	29.579	10.412	10.412	0.000	0.000	0.000	0.000
323	A	340	ARG	1	0.859	0.944	33.370	8.886	8.886	0.000	0.000	0.000	0.000
324	A	341	LEU	0	0.000	-0.013	37.220	-0.090	-0.090	0.000	0.000	0.000	0.000
325	A	342	ASN	0	-0.013	-0.001	39.792	-0.033	-0.033	0.000	0.000	0.000	0.000
326	A	343	VAL	0	-0.010	-0.010	42.992	-0.029	-0.029	0.000	0.000	0.000	0.000
327	A	344	TRP	0	0.024	-0.009	43.407	0.011	0.011	0.000	0.000	0.000	0.000
328	A	345	ASP	-1	-0.736	-0.856	49.143	-5.722	-5.722	0.000	0.000	0.000	0.000
329	A	346	LEU	0	-0.040	-0.043	51.988	0.044	0.044	0.000	0.000	0.000	0.000
330	A	347	SER	0	-0.125	-0.079	54.762	0.098	0.098	0.000	0.000	0.000	0.000
331	A	348	LYS	1	1.012	1.023	55.364	5.786	5.786	0.000	0.000	0.000	0.000
332	A	349	ILE	0	-0.020	-0.004	53.097	-0.038	-0.038	0.000	0.000	0.000	0.000
333	A	350	GLY	0	-0.070	-0.035	55.917	0.099	0.099	0.000	0.000	0.000	0.000
334	A	351	GLU	-1	-0.958	-0.970	57.794	-5.387	-5.387	0.000	0.000	0.000	0.000
335	A	352	GLU	-1	-1.021	-1.007	58.161	-5.083	-5.083	0.000	0.000	0.000	0.000
336	A	353	GLN	0	0.008	-0.010	52.801	0.011	0.011	0.000	0.000	0.000	0.000
337	A	354	SER	0	-0.073	-0.055	57.047	0.031	0.031	0.000	0.000	0.000	0.000
338	A	355	ALA	0	-0.033	-0.038	55.722	-0.071	-0.071	0.000	0.000	0.000	0.000
339	A	356	GLU	-1	-0.923	-0.963	53.188	-5.759	-5.759	0.000	0.000	0.000	0.000
340	A	357	ASP	-1	-0.799	-0.883	52.053	-5.891	-5.891	0.000	0.000	0.000	0.000
341	A	358	ALA	0	-0.056	-0.030	51.679	-0.099	-0.099	0.000	0.000	0.000	0.000
342	A	359	GLU	-1	-1.066	-1.024	48.873	-6.381	-6.381	0.000	0.000	0.000	0.000
343	A	360	ASP	-1	-0.957	-0.961	47.057	-6.818	-6.818	0.000	0.000	0.000	0.000
344	A	361	GLY	0	-0.066	-0.042	46.594	-0.196	-0.196	0.000	0.000	0.000	0.000
345	A	362	PRO	0	-0.017	0.010	47.929	0.131	0.131	0.000	0.000	0.000	0.000
346	A	363	PRO	0	0.018	0.021	50.996	-0.067	-0.067	0.000	0.000	0.000	0.000
347	A	364	GLU	-1	-0.837	-0.915	50.348	-6.245	-6.245	0.000	0.000	0.000	0.000
348	A	365	LEU	0	-0.056	-0.031	45.493	-0.116	-0.116	0.000	0.000	0.000	0.000
349	A	366	LEU	0	0.017	0.006	49.122	0.067	0.067	0.000	0.000	0.000	0.000
350	A	367	PHE	0	-0.004	-0.012	44.311	-0.018	-0.018	0.000	0.000	0.000	0.000
351	A	368	ILE	0	0.020	0.007	40.900	-0.133	-0.133	0.000	0.000	0.000	0.000
352	A	369	HIS	0	0.020	0.052	38.710	0.119	0.119	0.000	0.000	0.000	0.000
353	A	370	GLY	0	0.003	-0.018	38.280	-0.211	-0.211	0.000	0.000	0.000	0.000
354	A	371	GLY	0	-0.015	-0.007	37.239	-0.165	-0.165	0.000	0.000	0.000	0.000
355	A	372	HIS	0	-0.016	0.001	32.954	0.146	0.146	0.000	0.000	0.000	0.000
356	A	373	THR	0	-0.025	-0.041	29.579	0.134	0.134	0.000	0.000	0.000	0.000
357	A	374	ALA	0	0.006	0.003	27.048	-0.314	-0.314	0.000	0.000	0.000	0.000
358	A	375	LYS	1	0.876	0.947	28.032	11.288	11.288	0.000	0.000	0.000	0.000
359	A	376	ILE	0	-0.027	-0.013	30.001	-0.136	-0.136	0.000	0.000	0.000	0.000
360	A	377	SER	0	-0.047	-0.011	29.972	-0.176	-0.176	0.000	0.000	0.000	0.000
361	A	378	ASP	-1	-0.746	-0.862	32.246	-8.249	-8.249	0.000	0.000	0.000	0.000
362	A	379	PHE	0	-0.059	-0.040	35.777	-0.075	-0.075	0.000	0.000	0.000	0.000
363	A	380	SER	0	-0.010	0.000	39.042	0.097	0.097	0.000	0.000	0.000	0.000
364	A	381	TRP	0	0.055	0.013	42.427	-0.017	-0.017	0.000	0.000	0.000	0.000
365	A	382	ASN	0	0.009	0.002	45.888	0.090	0.090	0.000	0.000	0.000	0.000
366	A	383	PRO	0	-0.003	-0.009	47.676	0.101	0.101	0.000	0.000	0.000	0.000
367	A	384	ASN	0	-0.060	-0.052	50.663	0.228	0.228	0.000	0.000	0.000	0.000
368	A	385	GLU	-1	-0.884	-0.948	50.573	-5.804	-5.804	0.000	0.000	0.000	0.000
369	A	386	PRO	0	0.028	0.016	50.959	-0.138	-0.138	0.000	0.000	0.000	0.000
370	A	387	TRP	0	0.044	0.013	50.046	-0.108	-0.108	0.000	0.000	0.000	0.000
371	A	388	VAL	0	-0.017	0.017	46.099	-0.138	-0.138	0.000	0.000	0.000	0.000
372	A	389	ILE	0	-0.030	-0.013	41.682	-0.006	-0.006	0.000	0.000	0.000	0.000
373	A	390	CYS	0	-0.083	-0.031	39.431	-0.112	-0.112	0.000	0.000	0.000	0.000
374	A	391	SER	0	0.025	-0.012	37.065	0.110	0.110	0.000	0.000	0.000	0.000
375	A	392	VAL	0	-0.024	-0.013	32.503	-0.033	-0.033	0.000	0.000	0.000	0.000
376	A	393	SER	0	0.005	-0.018	30.252	0.181	0.181	0.000	0.000	0.000	0.000
377	A	394	GLU	-1	-0.881	-0.942	25.374	-11.810	-11.810	0.000	0.000	0.000	0.000
378	A	395	ASP	-1	-0.770	-0.843	25.191	-11.149	-11.149	0.000	0.000	0.000	0.000
379	A	396	ASN	0	-0.035	-0.031	25.032	-0.081	-0.081	0.000	0.000	0.000	0.000
380	A	397	ILE	0	-0.028	0.009	28.341	0.401	0.401	0.000	0.000	0.000	0.000
381	A	398	MET	0	0.012	0.007	31.683	0.056	0.056	0.000	0.000	0.000	0.000
382	A	399	GLN	0	-0.045	-0.042	34.877	0.252	0.252	0.000	0.000	0.000	0.000
383	A	400	ILE	0	-0.015	-0.002	38.217	0.029	0.029	0.000	0.000	0.000	0.000
384	A	401	TRP	0	0.001	-0.014	40.343	0.101	0.101	0.000	0.000	0.000	0.000
385	A	402	GLN	0	0.025	0.002	44.088	-0.018	-0.018	0.000	0.000	0.000	0.000
386	A	403	MET	0	-0.029	0.000	47.522	-0.058	-0.058	0.000	0.000	0.000	0.000
387	A	404	ALA	0	0.019	0.002	48.637	0.080	0.080	0.000	0.000	0.000	0.000
388	A	405	GLU	-1	-0.898	-0.952	51.608	-5.499	-5.499	0.000	0.000	0.000	0.000
389	A	406	ASN	0	-0.040	-0.029	55.056	0.120	0.120	0.000	0.000	0.000	0.000
390	A	407	ILE	0	-0.058	-0.021	50.295	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	408	TYR	0	-0.066	-0.042	52.151	0.011	0.011	0.000	0.000	0.000	0.000
392	A	409	ASN	0	-0.116	-0.056	55.379	0.041	0.041	0.000	0.000	0.000	0.000
393	A	410	ASP	-2	-1.869	-1.913	58.902	-10.247	-10.247	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:-2:HIS)