FMO DATABASE

FMODB ID: 7KR9K

Calculation Name: 6AYC-A-Xray547

Preferred Name:

Target Type:

Ligand Name: protoporphyrin ix containing fe | 2-[(2r)-butan-2-yl]-4-{4-[4-(4-{[(2r,4s)-2-(2,4-dichlorophenyl)-2-(1h-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3h-1,2,4-triazol-3-one

Ligand 3-letter code: HEM | 1YN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6AYC

Chain ID: A

ChEMBL ID:

UniProt ID: A0A2H4

Base Structure: X-ray

Registration Date: 2025-10-06

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	449
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-8873625.379734
FMO2-HF: Nuclear repulsion	8691845.568578
FMO2-HF: Total energy	-181779.811156
FMO2-MP2: Total energy	-182305.098325

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:35:LYS)

Summations of interaction energy for fragment #1(A:35:LYS)

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.
-7.156	1.1900000000001	2.395	-5.245	-5.498	-0.051

Interaction energy analysis for fragmet #1(A:35:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.818 / q_NPA : 1.910

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	37	PRO	0	-0.001	0.004	3.083	-14.236	-11.603	0.109	-1.378	-1.365	-0.008
339	A	373	GLN	0	-0.003	0.004	4.224	-0.076	0.100	-0.001	-0.035	-0.140	0.000
340	A	374	TYR	0	-0.080	-0.047	2.341	-48.470	-44.254	2.214	-3.343	-3.087	-0.040
341	A	375	ILE	0	0.015	0.010	3.129	11.352	12.712	0.074	-0.480	-0.955	-0.003
342	A	376	ILE	0	0.008	-0.013	5.039	-5.679	-5.718	-0.001	-0.009	0.049	0.000
4	A	38	PRO	0	0.002	0.027	5.892	-3.387	-3.387	0.000	0.000	0.000	0.000
5	A	39	ARG	1	0.814	0.858	7.362	56.000	56.000	0.000	0.000	0.000	0.000
6	A	40	VAL	0	0.015	0.019	9.754	1.451	1.451	0.000	0.000	0.000	0.000
7	A	41	PRO	0	-0.048	-0.025	12.775	-1.054	-1.054	0.000	0.000	0.000	0.000
8	A	42	ASN	0	-0.042	-0.019	13.647	1.098	1.098	0.000	0.000	0.000	0.000
9	A	43	LEU	0	0.017	0.018	15.455	0.294	0.294	0.000	0.000	0.000	0.000
10	A	44	ILE	0	0.033	0.015	18.673	0.990	0.990	0.000	0.000	0.000	0.000
11	A	45	PRO	0	0.038	0.007	16.667	-1.598	-1.598	0.000	0.000	0.000	0.000
12	A	46	TYR	0	0.022	0.011	17.212	1.288	1.288	0.000	0.000	0.000	0.000
13	A	47	VAL	0	0.038	0.008	18.979	-0.486	-0.486	0.000	0.000	0.000	0.000
14	A	48	GLY	0	0.003	0.004	17.109	-0.218	-0.218	0.000	0.000	0.000	0.000
15	A	49	SER	0	0.043	0.005	16.610	0.631	0.631	0.000	0.000	0.000	0.000
16	A	50	PHE	0	-0.007	-0.004	19.069	0.914	0.914	0.000	0.000	0.000	0.000
17	A	51	VAL	0	0.032	0.015	22.402	0.752	0.752	0.000	0.000	0.000	0.000
18	A	52	SER	0	-0.020	-0.014	21.307	0.708	0.708	0.000	0.000	0.000	0.000
19	A	53	PHE	0	0.014	-0.003	21.403	0.533	0.533	0.000	0.000	0.000	0.000
20	A	54	ALA	0	0.006	-0.014	23.414	0.590	0.590	0.000	0.000	0.000	0.000
21	A	55	LYS	1	0.895	0.968	26.820	22.750	22.750	0.000	0.000	0.000	0.000
22	A	56	ASN	0	0.085	0.038	26.950	0.255	0.255	0.000	0.000	0.000	0.000
23	A	57	PRO	0	0.003	0.019	24.045	-0.825	-0.825	0.000	0.000	0.000	0.000
24	A	58	VAL	0	0.032	0.019	23.043	-1.273	-1.273	0.000	0.000	0.000	0.000
25	A	59	GLN	0	-0.022	-0.020	23.368	-0.339	-0.339	0.000	0.000	0.000	0.000
26	A	60	PHE	0	0.003	0.001	17.716	-0.976	-0.976	0.000	0.000	0.000	0.000
27	A	61	ILE	0	0.017	0.014	17.967	-1.702	-1.702	0.000	0.000	0.000	0.000
28	A	62	ILE	0	0.028	0.035	18.792	-1.640	-1.640	0.000	0.000	0.000	0.000
29	A	63	ASP	-1	-0.858	-0.941	20.212	-26.739	-26.739	0.000	0.000	0.000	0.000
30	A	64	ASN	0	-0.045	-0.035	15.810	-1.458	-1.458	0.000	0.000	0.000	0.000
31	A	65	SER	0	-0.006	-0.026	15.393	-2.543	-2.543	0.000	0.000	0.000	0.000
32	A	66	LYS	1	0.905	0.962	15.813	24.873	24.873	0.000	0.000	0.000	0.000
33	A	67	LYS	1	0.870	0.962	15.523	31.675	31.675	0.000	0.000	0.000	0.000
34	A	68	TYR	0	-0.035	-0.026	11.107	-1.078	-1.078	0.000	0.000	0.000	0.000
35	A	69	GLY	0	0.048	0.038	10.840	-3.872	-3.872	0.000	0.000	0.000	0.000
36	A	70	ASP	-1	-0.858	-0.943	11.896	-37.617	-37.617	0.000	0.000	0.000	0.000
37	A	71	VAL	0	-0.024	-0.019	8.481	0.923	0.923	0.000	0.000	0.000	0.000
38	A	72	PHE	0	0.006	0.014	9.443	-3.657	-3.657	0.000	0.000	0.000	0.000
39	A	73	THR	0	-0.027	-0.012	9.279	2.136	2.136	0.000	0.000	0.000	0.000
40	A	74	ALA	0	0.025	0.015	11.440	-0.554	-0.554	0.000	0.000	0.000	0.000
41	A	75	THR	0	-0.022	-0.017	13.719	-0.356	-0.356	0.000	0.000	0.000	0.000
42	A	76	ILE	0	-0.041	-0.022	15.463	1.416	1.416	0.000	0.000	0.000	0.000
43	A	77	LEU	0	-0.026	-0.005	19.209	0.272	0.272	0.000	0.000	0.000	0.000
44	A	78	GLY	0	0.007	-0.001	18.214	0.597	0.597	0.000	0.000	0.000	0.000
45	A	79	LYS	1	0.859	0.961	17.521	26.626	26.626	0.000	0.000	0.000	0.000
46	A	80	GLU	-1	-0.753	-0.821	11.737	-46.476	-46.476	0.000	0.000	0.000	0.000
47	A	81	MET	0	-0.023	-0.001	14.368	1.072	1.072	0.000	0.000	0.000	0.000
48	A	82	THR	0	0.003	-0.018	10.241	-1.673	-1.673	0.000	0.000	0.000	0.000
49	A	83	PHE	0	0.000	-0.009	13.288	2.883	2.883	0.000	0.000	0.000	0.000
50	A	84	LEU	0	0.004	-0.009	11.946	-3.126	-3.126	0.000	0.000	0.000	0.000
51	A	85	ASN	0	-0.032	-0.036	14.071	3.555	3.555	0.000	0.000	0.000	0.000
52	A	86	HIS	0	0.020	0.011	16.069	1.350	1.350	0.000	0.000	0.000	0.000
53	A	87	PRO	0	0.021	-0.004	17.438	-0.916	-0.916	0.000	0.000	0.000	0.000
54	A	88	LYS	1	0.946	0.976	16.044	33.209	33.209	0.000	0.000	0.000	0.000
55	A	89	ILE	0	-0.016	-0.001	12.497	0.152	0.152	0.000	0.000	0.000	0.000
56	A	90	LEU	0	-0.010	0.007	14.859	-0.922	-0.922	0.000	0.000	0.000	0.000
57	A	91	ASP	-1	-0.782	-0.854	17.528	-26.012	-26.012	0.000	0.000	0.000	0.000
58	A	92	THR	0	0.041	0.003	12.989	1.443	1.443	0.000	0.000	0.000	0.000
59	A	93	PHE	0	-0.012	-0.008	16.085	0.102	0.102	0.000	0.000	0.000	0.000
60	A	94	PHE	0	0.000	-0.011	17.238	1.038	1.038	0.000	0.000	0.000	0.000
61	A	95	LYS	1	0.921	0.961	19.559	25.147	25.147	0.000	0.000	0.000	0.000
62	A	96	ALA	0	0.039	0.041	16.988	0.665	0.665	0.000	0.000	0.000	0.000
63	A	97	THR	0	0.001	0.012	18.983	1.529	1.529	0.000	0.000	0.000	0.000
64	A	98	ASP	-1	-0.748	-0.863	20.523	-24.917	-24.917	0.000	0.000	0.000	0.000
65	A	99	ASN	0	-0.001	-0.008	21.357	-1.269	-1.269	0.000	0.000	0.000	0.000
66	A	100	GLU	-1	-0.864	-0.934	16.628	-32.327	-32.327	0.000	0.000	0.000	0.000
67	A	101	LEU	0	0.010	0.004	14.797	-1.970	-1.970	0.000	0.000	0.000	0.000
68	A	102	SER	0	-0.001	0.013	18.677	1.838	1.838	0.000	0.000	0.000	0.000
69	A	103	LEU	0	0.072	0.024	21.854	-0.843	-0.843	0.000	0.000	0.000	0.000
70	A	104	ARG	1	0.866	0.934	24.367	21.360	21.360	0.000	0.000	0.000	0.000
71	A	105	ASP	-1	-0.809	-0.878	22.120	-26.428	-26.428	0.000	0.000	0.000	0.000
72	A	106	VAL	0	-0.039	-0.010	20.998	-0.361	-0.361	0.000	0.000	0.000	0.000
73	A	107	TYR	0	0.053	0.020	24.262	-0.023	-0.023	0.000	0.000	0.000	0.000
74	A	108	ARG	1	0.914	0.961	27.746	21.995	21.995	0.000	0.000	0.000	0.000
75	A	109	PHE	0	-0.022	-0.008	27.587	0.527	0.527	0.000	0.000	0.000	0.000
76	A	110	MET	0	0.026	0.021	30.589	0.432	0.432	0.000	0.000	0.000	0.000
77	A	111	ARG	1	0.917	0.982	33.233	18.474	18.474	0.000	0.000	0.000	0.000
78	A	112	PRO	0	-0.066	-0.045	34.555	0.483	0.483	0.000	0.000	0.000	0.000
79	A	113	VAL	0	0.033	0.038	36.795	0.465	0.465	0.000	0.000	0.000	0.000
80	A	114	PHE	0	0.030	0.010	33.615	0.350	0.350	0.000	0.000	0.000	0.000
81	A	115	GLY	0	0.087	0.039	37.880	0.606	0.606	0.000	0.000	0.000	0.000
82	A	116	THR	0	-0.023	-0.029	37.177	-0.516	-0.516	0.000	0.000	0.000	0.000
83	A	117	GLY	0	0.023	0.024	36.466	0.425	0.425	0.000	0.000	0.000	0.000
84	A	118	VAL	0	-0.032	-0.003	36.728	0.183	0.183	0.000	0.000	0.000	0.000
85	A	119	VAL	0	0.049	0.006	32.201	-0.520	-0.520	0.000	0.000	0.000	0.000
86	A	120	TYR	0	-0.002	-0.008	28.863	-0.626	-0.626	0.000	0.000	0.000	0.000
87	A	121	ASP	-1	-0.848	-0.940	30.285	-19.507	-19.507	0.000	0.000	0.000	0.000
88	A	122	ALA	0	-0.011	0.035	32.946	0.378	0.378	0.000	0.000	0.000	0.000
89	A	123	ASP	-1	-0.856	-0.933	32.328	-18.002	-18.002	0.000	0.000	0.000	0.000
90	A	124	SER	0	-0.082	-0.072	30.695	-0.461	-0.461	0.000	0.000	0.000	0.000
91	A	125	THR	0	0.013	-0.004	26.788	0.054	0.054	0.000	0.000	0.000	0.000
92	A	126	GLU	-1	-0.846	-0.907	29.706	-19.802	-19.802	0.000	0.000	0.000	0.000
93	A	127	ARG	1	0.828	0.899	32.661	16.366	16.366	0.000	0.000	0.000	0.000
94	A	128	MET	0	-0.006	0.012	27.738	0.214	0.214	0.000	0.000	0.000	0.000
95	A	129	MET	0	-0.040	-0.025	28.017	0.292	0.292	0.000	0.000	0.000	0.000
96	A	130	GLU	-1	-0.873	-0.932	33.632	-15.499	-15.499	0.000	0.000	0.000	0.000
97	A	131	GLN	0	0.037	0.007	36.541	-0.041	-0.041	0.000	0.000	0.000	0.000
98	A	132	VAL	0	-0.012	-0.007	33.045	0.291	0.291	0.000	0.000	0.000	0.000
99	A	133	LYS	1	0.932	0.969	36.242	16.610	16.610	0.000	0.000	0.000	0.000
100	A	134	PHE	0	0.053	0.042	38.543	0.259	0.259	0.000	0.000	0.000	0.000
101	A	135	VAL	0	0.022	0.025	39.051	0.321	0.321	0.000	0.000	0.000	0.000
102	A	136	SER	0	-0.051	-0.041	38.381	0.176	0.176	0.000	0.000	0.000	0.000
103	A	137	SER	0	-0.034	-0.028	40.489	0.258	0.258	0.000	0.000	0.000	0.000
104	A	138	GLY	0	0.058	0.034	43.801	0.306	0.306	0.000	0.000	0.000	0.000
105	A	139	LEU	0	-0.101	-0.049	40.336	0.133	0.133	0.000	0.000	0.000	0.000
106	A	140	THR	0	0.009	-0.018	43.853	-0.151	-0.151	0.000	0.000	0.000	0.000
107	A	141	THR	0	-0.016	-0.025	46.245	0.028	0.028	0.000	0.000	0.000	0.000
108	A	142	ALA	0	-0.004	0.014	48.037	0.187	0.187	0.000	0.000	0.000	0.000
109	A	143	ARG	1	0.905	0.946	48.251	12.422	12.422	0.000	0.000	0.000	0.000
110	A	144	PHE	0	-0.021	-0.025	42.492	0.018	0.018	0.000	0.000	0.000	0.000
111	A	145	ARG	1	0.793	0.860	48.767	11.815	11.815	0.000	0.000	0.000	0.000
112	A	146	VAL	0	0.076	0.048	52.409	0.065	0.065	0.000	0.000	0.000	0.000
113	A	147	PHE	0	-0.040	-0.028	45.720	-0.037	-0.037	0.000	0.000	0.000	0.000
114	A	148	VAL	0	-0.026	-0.002	50.635	-0.046	-0.046	0.000	0.000	0.000	0.000
115	A	149	ASP	-1	-0.855	-0.922	52.536	-11.009	-11.009	0.000	0.000	0.000	0.000
116	A	150	ILE	0	-0.037	-0.017	51.706	0.090	0.090	0.000	0.000	0.000	0.000
117	A	151	PHE	0	-0.012	-0.025	47.132	-0.069	-0.069	0.000	0.000	0.000	0.000
118	A	152	GLU	-1	-0.691	-0.825	52.545	-11.087	-11.087	0.000	0.000	0.000	0.000
119	A	153	ASP	-1	-0.840	-0.891	56.060	-10.675	-10.675	0.000	0.000	0.000	0.000
120	A	154	GLU	-1	-0.721	-0.830	53.054	-11.418	-11.418	0.000	0.000	0.000	0.000
121	A	155	ILE	0	-0.012	0.007	51.632	0.012	0.012	0.000	0.000	0.000	0.000
122	A	156	ALA	0	0.029	0.021	55.718	0.135	0.135	0.000	0.000	0.000	0.000
123	A	157	HIS	0	-0.062	-0.026	57.958	0.335	0.335	0.000	0.000	0.000	0.000
124	A	158	LYS	1	0.810	0.887	53.261	11.963	11.963	0.000	0.000	0.000	0.000
125	A	159	VAL	0	0.003	-0.012	57.339	0.029	0.029	0.000	0.000	0.000	0.000
126	A	160	LYS	1	0.782	0.882	59.598	10.407	10.407	0.000	0.000	0.000	0.000
127	A	161	GLU	-1	-0.895	-0.917	56.451	-11.333	-11.333	0.000	0.000	0.000	0.000
128	A	162	LEU	0	-0.019	0.001	55.118	0.011	0.011	0.000	0.000	0.000	0.000
129	A	163	GLY	0	0.031	0.037	59.476	0.080	0.080	0.000	0.000	0.000	0.000
130	A	164	PRO	0	-0.011	-0.022	61.763	-0.119	-0.119	0.000	0.000	0.000	0.000
131	A	165	GLU	-1	-0.916	-0.976	60.798	-10.086	-10.086	0.000	0.000	0.000	0.000
132	A	166	GLY	0	0.021	0.029	59.674	0.105	0.105	0.000	0.000	0.000	0.000
133	A	167	THR	0	-0.055	-0.032	54.678	-0.200	-0.200	0.000	0.000	0.000	0.000
134	A	168	VAL	0	0.018	0.013	51.868	0.088	0.088	0.000	0.000	0.000	0.000
135	A	169	ASP	-1	-0.774	-0.880	47.221	-13.774	-13.774	0.000	0.000	0.000	0.000
136	A	170	VAL	0	0.010	-0.016	45.705	0.055	0.055	0.000	0.000	0.000	0.000
137	A	171	ALA	0	0.017	0.014	43.695	-0.076	-0.076	0.000	0.000	0.000	0.000
138	A	172	GLU	-1	-0.939	-0.969	45.218	-12.836	-12.836	0.000	0.000	0.000	0.000
139	A	173	LEU	0	0.009	0.010	48.271	0.066	0.066	0.000	0.000	0.000	0.000
140	A	174	MET	0	-0.034	-0.017	45.043	0.103	0.103	0.000	0.000	0.000	0.000
141	A	175	ALA	0	0.001	-0.004	44.902	-0.100	-0.100	0.000	0.000	0.000	0.000
142	A	176	ASP	-1	-0.846	-0.917	46.182	-12.535	-12.535	0.000	0.000	0.000	0.000
143	A	177	LEU	0	-0.033	-0.016	49.238	0.159	0.159	0.000	0.000	0.000	0.000
144	A	178	ILE	0	-0.001	0.011	43.637	0.026	0.026	0.000	0.000	0.000	0.000
145	A	179	ILE	0	-0.016	0.009	46.686	-0.066	-0.066	0.000	0.000	0.000	0.000
146	A	180	PHE	0	-0.017	0.001	47.974	0.102	0.102	0.000	0.000	0.000	0.000
147	A	181	THR	0	0.010	-0.006	47.564	0.043	0.043	0.000	0.000	0.000	0.000
148	A	182	ALA	0	0.032	0.022	44.492	0.031	0.031	0.000	0.000	0.000	0.000
149	A	183	SER	0	-0.017	-0.024	46.573	-0.125	-0.125	0.000	0.000	0.000	0.000
150	A	184	ARG	1	0.748	0.834	48.665	11.429	11.429	0.000	0.000	0.000	0.000
151	A	185	CYS	0	-0.070	-0.021	47.185	0.122	0.122	0.000	0.000	0.000	0.000
152	A	186	LEU	0	-0.008	-0.009	42.769	0.006	0.006	0.000	0.000	0.000	0.000
153	A	187	LEU	0	-0.019	-0.026	46.541	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	188	GLY	0	0.078	0.067	49.882	0.208	0.208	0.000	0.000	0.000	0.000
155	A	189	ASP	-1	-0.803	-0.903	53.067	-11.379	-11.379	0.000	0.000	0.000	0.000
156	A	190	GLU	-1	-0.828	-0.880	55.835	-11.132	-11.132	0.000	0.000	0.000	0.000
157	A	191	VAL	0	0.008	0.005	50.940	0.050	0.050	0.000	0.000	0.000	0.000
158	A	192	ARG	1	0.838	0.876	54.336	11.154	11.154	0.000	0.000	0.000	0.000
159	A	193	GLN	0	0.033	0.007	56.190	-0.019	-0.019	0.000	0.000	0.000	0.000
160	A	194	TYR	0	-0.028	-0.048	54.603	0.020	0.020	0.000	0.000	0.000	0.000
161	A	195	LEU	0	-0.042	-0.013	50.829	-0.099	-0.099	0.000	0.000	0.000	0.000
162	A	196	SER	0	-0.023	-0.007	54.871	-0.024	-0.024	0.000	0.000	0.000	0.000
163	A	197	GLU	-1	-0.959	-0.958	58.476	-10.132	-10.132	0.000	0.000	0.000	0.000
164	A	198	LYS	1	0.806	0.898	56.263	11.341	11.341	0.000	0.000	0.000	0.000
165	A	199	ASN	0	0.015	-0.002	55.285	-0.280	-0.280	0.000	0.000	0.000	0.000
166	A	200	LEU	0	0.029	0.019	49.667	-0.226	-0.226	0.000	0.000	0.000	0.000
167	A	201	GLY	0	0.069	0.029	49.692	-0.285	-0.285	0.000	0.000	0.000	0.000
168	A	202	LYS	1	0.849	0.917	49.048	12.354	12.354	0.000	0.000	0.000	0.000
169	A	203	LEU	0	-0.047	-0.031	49.179	-0.212	-0.212	0.000	0.000	0.000	0.000
170	A	204	TYR	0	0.012	-0.011	45.293	-0.289	-0.289	0.000	0.000	0.000	0.000
171	A	205	HIS	0	0.083	0.049	44.555	-0.560	-0.560	0.000	0.000	0.000	0.000
172	A	206	ASP	-1	-0.865	-0.926	44.538	-13.456	-13.456	0.000	0.000	0.000	0.000
173	A	207	ILE	0	-0.073	-0.029	41.104	-0.268	-0.268	0.000	0.000	0.000	0.000
174	A	208	ASP	-1	-0.810	-0.925	40.212	-16.091	-16.091	0.000	0.000	0.000	0.000
175	A	209	ASP	-1	-0.897	-0.940	39.548	-15.267	-15.267	0.000	0.000	0.000	0.000
176	A	210	GLY	0	-0.090	-0.038	40.211	-0.196	-0.196	0.000	0.000	0.000	0.000
177	A	211	ILE	0	-0.070	-0.030	34.585	-0.473	-0.473	0.000	0.000	0.000	0.000
178	A	212	SER	0	0.046	0.031	33.508	-0.434	-0.434	0.000	0.000	0.000	0.000
179	A	213	PRO	0	0.079	0.033	29.678	-0.385	-0.385	0.000	0.000	0.000	0.000
180	A	214	LEU	0	-0.024	-0.010	27.883	-0.943	-0.943	0.000	0.000	0.000	0.000
181	A	215	SER	0	-0.013	-0.021	28.892	-0.346	-0.346	0.000	0.000	0.000	0.000
182	A	216	PHE	0	-0.025	-0.006	21.723	-0.368	-0.368	0.000	0.000	0.000	0.000
183	A	217	PHE	0	-0.024	-0.039	21.648	-0.973	-0.973	0.000	0.000	0.000	0.000
184	A	218	TYR	0	0.008	0.007	25.603	-0.697	-0.697	0.000	0.000	0.000	0.000
185	A	219	PRO	0	0.042	0.006	27.368	0.783	0.783	0.000	0.000	0.000	0.000
186	A	220	SER	0	-0.050	-0.022	30.554	0.346	0.346	0.000	0.000	0.000	0.000
187	A	221	LEU	0	0.018	0.019	31.502	0.439	0.439	0.000	0.000	0.000	0.000
188	A	222	PRO	0	-0.025	-0.001	34.404	0.207	0.207	0.000	0.000	0.000	0.000
189	A	223	ALA	0	0.050	0.018	38.214	0.019	0.019	0.000	0.000	0.000	0.000
190	A	224	PRO	0	0.044	0.016	40.421	0.171	0.171	0.000	0.000	0.000	0.000
191	A	225	LYS	1	0.896	0.960	43.933	14.157	14.157	0.000	0.000	0.000	0.000
192	A	226	ARG	1	0.920	0.954	36.460	16.925	16.925	0.000	0.000	0.000	0.000
193	A	227	ASP	-1	-0.829	-0.900	40.865	-15.643	-15.643	0.000	0.000	0.000	0.000
194	A	228	LYS	1	0.933	0.963	43.679	12.739	12.739	0.000	0.000	0.000	0.000
195	A	229	ALA	0	0.009	0.011	45.946	0.284	0.284	0.000	0.000	0.000	0.000
196	A	230	ARG	1	0.877	0.924	42.048	15.013	15.013	0.000	0.000	0.000	0.000
197	A	231	LYS	1	0.790	0.893	45.275	12.602	12.602	0.000	0.000	0.000	0.000
198	A	232	ALA	0	0.013	0.012	47.943	0.169	0.169	0.000	0.000	0.000	0.000
199	A	233	VAL	0	0.035	0.008	46.656	0.220	0.220	0.000	0.000	0.000	0.000
200	A	234	GLY	0	0.003	0.007	48.186	0.025	0.025	0.000	0.000	0.000	0.000
201	A	235	GLU	-1	-0.823	-0.908	48.757	-12.371	-12.371	0.000	0.000	0.000	0.000
202	A	236	ILE	0	-0.034	-0.016	51.810	0.234	0.234	0.000	0.000	0.000	0.000
203	A	237	PHE	0	0.012	-0.006	45.752	0.104	0.104	0.000	0.000	0.000	0.000
204	A	238	GLN	0	-0.047	-0.028	50.803	-0.228	-0.228	0.000	0.000	0.000	0.000
205	A	239	GLU	-1	-0.808	-0.881	52.531	-10.912	-10.912	0.000	0.000	0.000	0.000
206	A	240	LEU	0	-0.017	-0.008	51.201	0.200	0.200	0.000	0.000	0.000	0.000
207	A	241	LEU	0	-0.007	-0.004	48.974	0.064	0.064	0.000	0.000	0.000	0.000
208	A	242	ASP	-1	-0.839	-0.915	53.436	-11.422	-11.422	0.000	0.000	0.000	0.000
209	A	243	LYS	1	0.883	0.944	56.849	11.195	11.195	0.000	0.000	0.000	0.000
210	A	244	ARG	1	0.766	0.848	52.622	11.924	11.924	0.000	0.000	0.000	0.000
211	A	245	ARG	1	0.839	0.880	51.915	12.061	12.061	0.000	0.000	0.000	0.000
212	A	246	GLU	-1	-0.930	-0.950	57.701	-9.972	-9.972	0.000	0.000	0.000	0.000
213	A	247	GLU	-1	-0.817	-0.891	59.455	-10.010	-10.010	0.000	0.000	0.000	0.000
214	A	248	HIS	0	-0.074	-0.054	53.762	0.131	0.131	0.000	0.000	0.000	0.000
215	A	249	LYS	1	0.838	0.918	59.560	10.534	10.534	0.000	0.000	0.000	0.000
216	A	250	LYS	1	0.828	0.908	62.977	10.001	10.001	0.000	0.000	0.000	0.000
217	A	251	HIS	1	0.840	0.909	62.199	10.027	10.027	0.000	0.000	0.000	0.000
218	A	252	PRO	0	0.019	0.023	60.319	-0.181	-0.181	0.000	0.000	0.000	0.000
219	A	253	GLU	-1	-0.841	-0.932	59.633	-10.093	-10.093	0.000	0.000	0.000	0.000
220	A	254	ARG	1	0.784	0.858	54.309	11.269	11.269	0.000	0.000	0.000	0.000
221	A	255	LEU	0	-0.011	-0.027	54.379	-0.193	-0.193	0.000	0.000	0.000	0.000
222	A	256	LEU	0	-0.083	-0.033	55.464	-0.099	-0.099	0.000	0.000	0.000	0.000
223	A	257	ASP	0	-0.092	-0.082	56.753	0.048	0.048	0.000	0.000	0.000	0.000
224	A	258	GLU	-1	-0.817	-0.895	49.133	-12.700	-12.700	0.000	0.000	0.000	0.000
225	A	259	SER	-1	-0.785	-0.853	52.116	-11.342	-11.342	0.000	0.000	0.000	0.000
226	A	260	LYS	0	-0.036	-0.025	54.063	-0.065	-0.065	0.000	0.000	0.000	0.000
227	A	261	MET	0	-0.027	0.023	50.697	0.036	0.036	0.000	0.000	0.000	0.000
228	A	262	ASP	-1	-0.763	-0.863	49.370	-12.479	-12.479	0.000	0.000	0.000	0.000
229	A	263	VAL	0	-0.016	-0.026	43.795	-0.085	-0.085	0.000	0.000	0.000	0.000
230	A	264	VAL	0	-0.027	-0.013	46.956	-0.150	-0.150	0.000	0.000	0.000	0.000
231	A	265	ASP	-1	-0.700	-0.820	49.559	-11.677	-11.677	0.000	0.000	0.000	0.000
232	A	266	HIS	0	0.033	0.035	46.462	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	267	LEU	0	-0.045	-0.025	43.218	-0.111	-0.111	0.000	0.000	0.000	0.000
234	A	268	LEU	0	-0.079	-0.021	47.174	-0.031	-0.031	0.000	0.000	0.000	0.000
235	A	269	THR	0	-0.037	-0.026	50.143	0.097	0.097	0.000	0.000	0.000	0.000
236	A	270	GLN	0	-0.040	-0.002	45.410	-0.068	-0.068	0.000	0.000	0.000	0.000
237	A	271	LYS	1	0.836	0.903	46.100	12.540	12.540	0.000	0.000	0.000	0.000
238	A	272	TYR	0	-0.024	-0.019	39.590	-0.484	-0.484	0.000	0.000	0.000	0.000
239	A	273	LYS	1	0.940	0.945	37.638	16.066	16.066	0.000	0.000	0.000	0.000
240	A	274	ASP	-1	-0.853	-0.899	40.705	-15.009	-15.009	0.000	0.000	0.000	0.000
241	A	275	GLY	0	0.005	0.006	42.950	0.230	0.230	0.000	0.000	0.000	0.000
242	A	276	GLN	0	-0.051	-0.009	43.571	0.483	0.483	0.000	0.000	0.000	0.000
243	A	277	GLU	-1	-0.779	-0.880	45.423	-12.671	-12.671	0.000	0.000	0.000	0.000
244	A	278	LEU	0	-0.017	-0.003	43.297	-0.326	-0.326	0.000	0.000	0.000	0.000
245	A	279	THR	0	0.003	0.004	44.069	0.338	0.338	0.000	0.000	0.000	0.000
246	A	280	ASP	-1	-0.685	-0.814	45.997	-12.715	-12.715	0.000	0.000	0.000	0.000
247	A	281	VAL	0	-0.010	0.001	43.131	-0.100	-0.100	0.000	0.000	0.000	0.000
248	A	282	HIS	0	0.035	0.014	40.239	-0.048	-0.048	0.000	0.000	0.000	0.000
249	A	283	ARG	1	0.816	0.887	42.596	12.836	12.836	0.000	0.000	0.000	0.000
250	A	284	ILE	0	0.022	0.010	44.578	-0.161	-0.161	0.000	0.000	0.000	0.000
251	A	285	GLY	0	0.025	0.009	41.269	-0.107	-0.107	0.000	0.000	0.000	0.000
252	A	286	ILE	0	-0.031	-0.023	39.394	-0.402	-0.402	0.000	0.000	0.000	0.000
253	A	287	LEU	0	0.008	0.010	40.972	-0.181	-0.181	0.000	0.000	0.000	0.000
254	A	288	ILE	0	0.016	0.012	40.666	-0.070	-0.070	0.000	0.000	0.000	0.000
255	A	289	ALA	0	-0.042	-0.024	36.932	-0.218	-0.218	0.000	0.000	0.000	0.000
256	A	290	GLY	0	0.006	-0.002	38.181	-0.307	-0.307	0.000	0.000	0.000	0.000
257	A	291	LEU	0	-0.016	0.001	40.095	-0.045	-0.045	0.000	0.000	0.000	0.000
258	A	292	PHE	0	-0.021	-0.013	34.814	-0.230	-0.230	0.000	0.000	0.000	0.000
259	A	293	ALA	0	-0.036	-0.029	35.918	-0.225	-0.225	0.000	0.000	0.000	0.000
260	A	294	GLY	0	0.021	0.017	37.109	-0.129	-0.129	0.000	0.000	0.000	0.000
261	A	295	GLN	0	0.026	0.012	40.259	0.291	0.291	0.000	0.000	0.000	0.000
262	A	296	HIS	0	-0.014	-0.005	37.534	0.013	0.013	0.000	0.000	0.000	0.000
263	A	297	THR	0	0.025	0.006	34.339	0.126	0.126	0.000	0.000	0.000	0.000
264	A	298	SER	0	0.023	0.022	37.035	-0.071	-0.071	0.000	0.000	0.000	0.000
265	A	299	SER	0	0.038	0.033	40.281	0.122	0.122	0.000	0.000	0.000	0.000
266	A	300	ILE	0	0.002	0.016	36.325	0.183	0.183	0.000	0.000	0.000	0.000
267	A	301	THR	0	-0.024	-0.033	37.180	-0.125	-0.125	0.000	0.000	0.000	0.000
268	A	302	SER	0	0.013	-0.009	38.924	0.210	0.210	0.000	0.000	0.000	0.000
269	A	303	SER	0	0.000	-0.008	41.508	0.357	0.357	0.000	0.000	0.000	0.000
270	A	304	TRP	0	-0.002	-0.004	35.983	0.280	0.280	0.000	0.000	0.000	0.000
271	A	305	THR	0	-0.014	-0.020	40.256	0.010	0.010	0.000	0.000	0.000	0.000
272	A	306	LEU	0	0.012	0.006	41.879	0.163	0.163	0.000	0.000	0.000	0.000
273	A	307	MET	0	0.000	0.007	41.384	0.270	0.270	0.000	0.000	0.000	0.000
274	A	308	ASN	0	-0.024	-0.014	39.660	0.156	0.156	0.000	0.000	0.000	0.000
275	A	309	VAL	0	-0.018	-0.013	43.369	0.178	0.178	0.000	0.000	0.000	0.000
276	A	310	ILE	0	-0.043	-0.019	45.967	0.219	0.219	0.000	0.000	0.000	0.000
277	A	311	SER	0	-0.012	-0.011	45.330	0.259	0.259	0.000	0.000	0.000	0.000
278	A	312	ASN	0	-0.046	-0.017	43.494	0.353	0.353	0.000	0.000	0.000	0.000
279	A	313	LYS	1	0.927	0.948	46.884	11.574	11.574	0.000	0.000	0.000	0.000
280	A	314	LYS	1	0.991	0.993	47.394	13.041	13.041	0.000	0.000	0.000	0.000
281	A	315	VAL	0	0.012	0.021	43.846	0.041	0.041	0.000	0.000	0.000	0.000
282	A	316	LEU	0	0.032	0.014	47.050	0.090	0.090	0.000	0.000	0.000	0.000
283	A	317	GLU	-1	-0.865	-0.925	50.152	-11.627	-11.627	0.000	0.000	0.000	0.000
284	A	318	LYS	1	0.829	0.903	45.706	13.602	13.602	0.000	0.000	0.000	0.000
285	A	319	VAL	0	0.009	0.004	47.028	0.055	0.055	0.000	0.000	0.000	0.000
286	A	320	ARG	1	0.782	0.868	49.745	11.511	11.511	0.000	0.000	0.000	0.000
287	A	321	LYS	1	0.865	0.920	52.738	11.712	11.712	0.000	0.000	0.000	0.000
288	A	322	GLU	-1	-0.780	-0.884	47.877	-13.026	-13.026	0.000	0.000	0.000	0.000
289	A	323	GLN	0	0.009	-0.028	49.979	0.229	0.229	0.000	0.000	0.000	0.000
290	A	324	GLU	-1	-0.922	-0.969	53.697	-10.719	-10.719	0.000	0.000	0.000	0.000
291	A	325	GLU	-1	-0.883	-0.922	54.647	-11.262	-11.262	0.000	0.000	0.000	0.000
292	A	326	ILE	0	-0.058	-0.020	50.733	0.115	0.115	0.000	0.000	0.000	0.000
293	A	327	MET	0	-0.043	-0.017	55.175	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	328	GLY	0	0.054	0.032	57.784	0.157	0.157	0.000	0.000	0.000	0.000
295	A	329	SER	0	-0.038	-0.026	60.810	0.082	0.082	0.000	0.000	0.000	0.000
296	A	330	ASP	-1	-0.894	-0.923	60.191	-10.100	-10.100	0.000	0.000	0.000	0.000
297	A	331	LYS	1	0.910	0.937	61.364	9.456	9.456	0.000	0.000	0.000	0.000
298	A	332	VAL	0	-0.042	-0.017	58.922	-0.028	-0.028	0.000	0.000	0.000	0.000
299	A	333	LEU	0	-0.006	0.003	51.349	0.006	0.006	0.000	0.000	0.000	0.000
300	A	334	ASP	-1	-0.780	-0.896	54.514	-11.209	-11.209	0.000	0.000	0.000	0.000
301	A	335	TYR	0	0.053	0.005	45.901	-0.169	-0.169	0.000	0.000	0.000	0.000
302	A	336	ASP	-1	-0.791	-0.867	50.204	-11.967	-11.967	0.000	0.000	0.000	0.000
303	A	337	LYS	1	0.776	0.886	51.799	10.811	10.811	0.000	0.000	0.000	0.000
304	A	338	VAL	0	0.046	0.009	46.818	-0.192	-0.192	0.000	0.000	0.000	0.000
305	A	339	MET	0	-0.089	-0.058	44.368	-0.405	-0.405	0.000	0.000	0.000	0.000
306	A	340	LYS	1	0.907	0.968	47.099	11.733	11.733	0.000	0.000	0.000	0.000
307	A	341	MET	0	-0.051	0.041	47.210	-0.046	-0.046	0.000	0.000	0.000	0.000
308	A	342	ASP	-1	-0.837	-0.922	43.966	-13.978	-13.978	0.000	0.000	0.000	0.000
309	A	343	TYR	0	-0.070	-0.062	43.007	-0.382	-0.382	0.000	0.000	0.000	0.000
310	A	344	LEU	0	0.009	0.003	43.652	-0.309	-0.309	0.000	0.000	0.000	0.000
311	A	345	GLU	-1	-0.807	-0.889	39.579	-15.543	-15.543	0.000	0.000	0.000	0.000
312	A	346	ALA	0	-0.022	-0.006	39.305	-0.489	-0.489	0.000	0.000	0.000	0.000
313	A	347	CYS	0	-0.054	-0.033	38.998	-0.350	-0.350	0.000	0.000	0.000	0.000
314	A	348	MET	0	-0.006	0.018	38.320	-0.234	-0.234	0.000	0.000	0.000	0.000
315	A	349	LYS	1	0.825	0.903	35.079	16.119	16.119	0.000	0.000	0.000	0.000
316	A	350	GLU	-1	-0.653	-0.777	34.591	-18.163	-18.163	0.000	0.000	0.000	0.000
317	A	351	ALA	0	-0.025	-0.008	35.033	-0.464	-0.464	0.000	0.000	0.000	0.000
318	A	352	LEU	0	-0.042	-0.031	33.206	-0.520	-0.520	0.000	0.000	0.000	0.000
319	A	353	ARG	1	0.681	0.820	30.114	18.079	18.079	0.000	0.000	0.000	0.000
320	A	354	MET	0	-0.065	-0.013	30.361	-0.582	-0.582	0.000	0.000	0.000	0.000
321	A	355	TYR	0	0.007	0.001	31.888	-0.400	-0.400	0.000	0.000	0.000	0.000
322	A	356	PRO	0	-0.019	0.012	28.935	0.269	0.269	0.000	0.000	0.000	0.000
323	A	357	PRO	0	0.029	0.021	30.972	-0.477	-0.477	0.000	0.000	0.000	0.000
324	A	358	LEU	0	-0.009	-0.002	28.847	-0.146	-0.146	0.000	0.000	0.000	0.000
325	A	359	ILE	0	0.050	0.024	26.359	-0.658	-0.658	0.000	0.000	0.000	0.000
326	A	360	MET	0	-0.058	-0.031	21.150	-1.073	-1.073	0.000	0.000	0.000	0.000
327	A	361	ILE	0	0.011	0.030	22.533	0.651	0.651	0.000	0.000	0.000	0.000
328	A	362	MET	0	-0.013	-0.003	20.330	-1.886	-1.886	0.000	0.000	0.000	0.000
329	A	363	ARG	1	0.901	0.954	18.015	28.178	28.178	0.000	0.000	0.000	0.000
330	A	364	MET	0	-0.001	0.010	17.925	-1.222	-1.222	0.000	0.000	0.000	0.000
331	A	365	ALA	0	0.024	0.024	13.756	1.212	1.212	0.000	0.000	0.000	0.000
332	A	366	ARG	1	0.794	0.858	15.756	26.008	26.008	0.000	0.000	0.000	0.000
333	A	367	LYS	1	0.808	0.907	14.752	31.577	31.577	0.000	0.000	0.000	0.000
334	A	368	PRO	0	0.020	0.003	9.474	0.191	0.191	0.000	0.000	0.000	0.000
335	A	369	ARG	1	0.868	0.929	9.765	41.992	41.992	0.000	0.000	0.000	0.000
336	A	370	GLU	-1	-0.850	-0.910	6.909	-57.522	-57.522	0.000	0.000	0.000	0.000
337	A	371	CYS	0	-0.091	-0.046	6.788	7.497	7.497	0.000	0.000	0.000	0.000
338	A	372	GLU	-1	-0.841	-0.916	6.879	-56.222	-56.222	0.000	0.000	0.000	0.000
343	A	377	PRO	0	-0.006	-0.012	7.305	3.299	3.299	0.000	0.000	0.000	0.000
344	A	378	LYS	1	0.942	0.971	9.688	36.681	36.681	0.000	0.000	0.000	0.000
345	A	379	GLY	0	-0.016	-0.013	13.125	-0.933	-0.933	0.000	0.000	0.000	0.000
346	A	380	ASN	0	-0.011	-0.007	10.353	1.291	1.291	0.000	0.000	0.000	0.000
347	A	381	ILE	0	-0.011	-0.007	14.036	1.628	1.628	0.000	0.000	0.000	0.000
348	A	382	LEU	0	-0.021	-0.004	12.437	-1.820	-1.820	0.000	0.000	0.000	0.000
349	A	383	VAL	0	-0.004	-0.015	15.745	2.528	2.528	0.000	0.000	0.000	0.000
350	A	384	VAL	0	0.051	0.030	17.076	-1.503	-1.503	0.000	0.000	0.000	0.000
351	A	385	SER	0	0.003	-0.014	19.574	1.274	1.274	0.000	0.000	0.000	0.000
352	A	386	PRO	0	-0.004	0.000	22.433	-0.196	-0.196	0.000	0.000	0.000	0.000
353	A	387	SER	0	0.068	0.028	25.455	0.292	0.292	0.000	0.000	0.000	0.000
354	A	388	VAL	0	-0.010	-0.005	20.314	0.353	0.353	0.000	0.000	0.000	0.000
355	A	389	ALA	0	-0.022	-0.006	22.726	0.104	0.104	0.000	0.000	0.000	0.000
356	A	390	GLY	0	0.033	0.015	23.768	0.365	0.365	0.000	0.000	0.000	0.000
357	A	391	ARG	1	0.816	0.888	26.111	20.691	20.691	0.000	0.000	0.000	0.000
358	A	392	CYS	0	-0.026	0.006	21.687	-0.213	-0.213	0.000	0.000	0.000	0.000
359	A	393	THR	0	0.060	0.018	24.553	0.599	0.599	0.000	0.000	0.000	0.000
360	A	394	ASP	-1	-0.879	-0.918	21.278	-26.124	-26.124	0.000	0.000	0.000	0.000
361	A	395	THR	0	-0.062	-0.028	24.472	0.382	0.382	0.000	0.000	0.000	0.000
362	A	396	TYR	0	-0.005	-0.028	26.877	1.082	1.082	0.000	0.000	0.000	0.000
363	A	397	THR	0	-0.024	-0.034	29.719	-0.205	-0.205	0.000	0.000	0.000	0.000
364	A	398	ASN	0	0.012	0.009	32.323	0.139	0.139	0.000	0.000	0.000	0.000
365	A	399	PRO	0	0.037	0.031	28.735	0.493	0.493	0.000	0.000	0.000	0.000
366	A	400	ASP	-1	-0.834	-0.906	31.353	-19.670	-19.670	0.000	0.000	0.000	0.000
367	A	401	VAL	0	-0.052	-0.021	33.740	0.498	0.498	0.000	0.000	0.000	0.000
368	A	402	PHE	0	0.036	0.003	36.289	-0.265	-0.265	0.000	0.000	0.000	0.000
369	A	403	ASP	-1	-0.835	-0.918	37.443	-15.449	-15.449	0.000	0.000	0.000	0.000
370	A	404	PRO	0	0.075	0.027	38.010	-0.373	-0.373	0.000	0.000	0.000	0.000
371	A	405	GLU	-1	-0.739	-0.831	39.400	-14.356	-14.356	0.000	0.000	0.000	0.000
372	A	406	ARG	1	0.721	0.833	33.388	17.572	17.572	0.000	0.000	0.000	0.000
373	A	407	LEU	0	-0.041	-0.010	33.819	-0.443	-0.443	0.000	0.000	0.000	0.000
374	A	408	THR	0	0.037	-0.003	36.777	-0.058	-0.058	0.000	0.000	0.000	0.000
375	A	409	GLU	-1	-0.976	-0.981	40.138	-13.959	-13.959	0.000	0.000	0.000	0.000
376	A	410	ARG	1	0.739	0.831	35.436	16.470	16.470	0.000	0.000	0.000	0.000
377	A	411	LYS	1	0.878	0.962	34.482	15.416	15.416	0.000	0.000	0.000	0.000
378	A	412	GLU	-1	-0.708	-0.825	31.276	-18.758	-18.758	0.000	0.000	0.000	0.000
379	A	413	HIS	0	-0.034	-0.031	29.572	-0.908	-0.908	0.000	0.000	0.000	0.000
380	A	414	GLU	-1	-0.888	-0.951	28.863	-18.050	-18.050	0.000	0.000	0.000	0.000
381	A	415	LYS	1	0.789	0.910	26.831	20.298	20.298	0.000	0.000	0.000	0.000
382	A	416	PHE	0	0.007	-0.012	21.998	-1.002	-1.002	0.000	0.000	0.000	0.000
383	A	417	LYS	1	0.846	0.922	22.700	24.644	24.644	0.000	0.000	0.000	0.000
384	A	418	TYR	0	-0.060	-0.069	20.822	0.714	0.714	0.000	0.000	0.000	0.000
385	A	419	GLY	0	0.057	0.034	23.719	-0.623	-0.623	0.000	0.000	0.000	0.000
386	A	420	ALA	0	0.029	0.032	25.568	0.210	0.210	0.000	0.000	0.000	0.000
387	A	421	VAL	0	-0.026	-0.012	23.429	0.045	0.045	0.000	0.000	0.000	0.000
388	A	422	PRO	0	0.019	0.018	26.837	-0.431	-0.431	0.000	0.000	0.000	0.000
389	A	423	PHE	0	0.055	0.026	29.583	0.018	0.018	0.000	0.000	0.000	0.000
390	A	424	GLY	0	0.020	0.005	26.191	-0.046	-0.046	0.000	0.000	0.000	0.000
391	A	425	ALA	0	-0.015	-0.019	24.353	0.516	0.516	0.000	0.000	0.000	0.000
392	A	426	GLY	0	-0.042	-0.020	24.355	-0.536	-0.536	0.000	0.000	0.000	0.000
393	A	427	ARG	1	0.790	0.875	22.657	24.974	24.974	0.000	0.000	0.000	0.000
394	A	428	HIS	0	-0.037	-0.044	24.681	0.975	0.975	0.000	0.000	0.000	0.000
395	A	429	LYS	1	0.804	0.918	27.692	19.001	19.001	0.000	0.000	0.000	0.000
396	A	430	CYS	-1	-0.835	-0.855	29.247	-17.609	-17.609	0.000	0.000	0.000	0.000
397	A	431	ILE	0	-0.029	-0.023	32.422	0.245	0.245	0.000	0.000	0.000	0.000
398	A	432	GLY	0	0.015	-0.030	35.547	0.521	0.521	0.000	0.000	0.000	0.000
399	A	433	GLU	-1	-0.798	-0.913	33.732	-17.533	-17.533	0.000	0.000	0.000	0.000
400	A	434	ASN	0	0.007	-0.010	36.712	0.119	0.119	0.000	0.000	0.000	0.000
401	A	435	PHE	0	0.037	0.025	40.014	0.329	0.329	0.000	0.000	0.000	0.000
402	A	436	ALA	0	0.022	0.011	38.310	0.284	0.284	0.000	0.000	0.000	0.000
403	A	437	LEU	0	-0.039	-0.041	37.626	0.168	0.168	0.000	0.000	0.000	0.000
404	A	438	LEU	0	0.004	0.016	41.187	0.257	0.257	0.000	0.000	0.000	0.000
405	A	439	GLN	0	0.057	0.044	42.961	0.574	0.574	0.000	0.000	0.000	0.000
406	A	440	VAL	0	-0.005	-0.011	41.028	0.247	0.247	0.000	0.000	0.000	0.000
407	A	441	LYS	1	0.822	0.913	42.766	14.229	14.229	0.000	0.000	0.000	0.000
408	A	442	SER	0	0.008	-0.015	45.817	0.368	0.368	0.000	0.000	0.000	0.000
409	A	443	ILE	0	0.002	0.000	46.745	0.262	0.262	0.000	0.000	0.000	0.000
410	A	444	ILE	0	-0.028	-0.012	44.515	0.208	0.208	0.000	0.000	0.000	0.000
411	A	445	SER	0	-0.013	-0.013	48.813	0.277	0.277	0.000	0.000	0.000	0.000
412	A	446	ILE	0	0.001	-0.004	51.232	0.238	0.238	0.000	0.000	0.000	0.000
413	A	447	LEU	0	-0.003	-0.008	49.942	0.235	0.235	0.000	0.000	0.000	0.000
414	A	448	LEU	0	-0.016	-0.011	49.650	0.173	0.173	0.000	0.000	0.000	0.000
415	A	449	ARG	1	0.808	0.899	53.830	11.147	11.147	0.000	0.000	0.000	0.000
416	A	450	TYR	0	-0.005	0.000	56.722	0.297	0.297	0.000	0.000	0.000	0.000
417	A	451	PHE	0	0.016	-0.001	55.539	0.182	0.182	0.000	0.000	0.000	0.000
418	A	452	ASP	-1	-0.824	-0.887	56.081	-11.064	-11.064	0.000	0.000	0.000	0.000
419	A	453	MET	0	-0.032	-0.029	52.058	-0.019	-0.019	0.000	0.000	0.000	0.000
420	A	454	GLU	-1	-0.840	-0.895	51.847	-11.536	-11.536	0.000	0.000	0.000	0.000
421	A	455	TYR	0	0.039	0.007	44.893	0.003	0.003	0.000	0.000	0.000	0.000
422	A	456	ILE	0	-0.057	-0.020	49.695	0.196	0.196	0.000	0.000	0.000	0.000
423	A	457	GLY	0	0.014	0.010	47.952	-0.141	-0.141	0.000	0.000	0.000	0.000
424	A	458	LYS	1	0.905	0.944	42.790	14.334	14.334	0.000	0.000	0.000	0.000
425	A	459	ILE	0	0.018	0.014	39.575	0.051	0.051	0.000	0.000	0.000	0.000
426	A	460	PRO	0	0.003	0.015	40.250	-0.250	-0.250	0.000	0.000	0.000	0.000
427	A	461	ASP	-1	-0.855	-0.932	34.983	-17.770	-17.770	0.000	0.000	0.000	0.000
428	A	462	PRO	0	-0.037	-0.026	32.422	0.329	0.329	0.000	0.000	0.000	0.000
429	A	463	SER	0	0.024	0.036	34.331	-0.457	-0.457	0.000	0.000	0.000	0.000
430	A	464	TYR	0	-0.006	-0.026	29.450	-0.121	-0.121	0.000	0.000	0.000	0.000
431	A	465	THR	0	-0.018	-0.013	31.615	-0.532	-0.532	0.000	0.000	0.000	0.000
432	A	466	SER	0	-0.012	-0.026	34.371	0.083	0.083	0.000	0.000	0.000	0.000
433	A	467	LEU	0	-0.060	-0.035	30.245	-0.557	-0.557	0.000	0.000	0.000	0.000
434	A	468	VAL	0	-0.002	0.010	31.537	-0.601	-0.601	0.000	0.000	0.000	0.000
435	A	469	VAL	0	-0.008	0.013	30.420	0.410	0.410	0.000	0.000	0.000	0.000
436	A	470	GLY	0	0.084	0.036	33.653	0.094	0.094	0.000	0.000	0.000	0.000
437	A	471	PRO	0	-0.008	-0.007	36.442	-0.419	-0.419	0.000	0.000	0.000	0.000
438	A	472	SER	0	-0.028	-0.036	37.733	0.038	0.038	0.000	0.000	0.000	0.000
439	A	473	PRO	0	-0.013	0.026	39.936	0.232	0.232	0.000	0.000	0.000	0.000
440	A	474	PRO	0	-0.038	-0.028	43.663	-0.100	-0.100	0.000	0.000	0.000	0.000
441	A	475	THR	0	-0.032	-0.044	42.964	-0.230	-0.230	0.000	0.000	0.000	0.000
442	A	476	ARG	1	0.911	0.963	46.156	12.354	12.354	0.000	0.000	0.000	0.000
443	A	477	MET	0	-0.001	0.014	49.652	-0.168	-0.168	0.000	0.000	0.000	0.000
444	A	478	ARG	1	0.864	0.907	51.564	11.721	11.721	0.000	0.000	0.000	0.000
445	A	479	TYR	0	-0.055	-0.040	54.556	-0.277	-0.277	0.000	0.000	0.000	0.000
446	A	480	LYS	1	0.976	0.980	56.805	10.090	10.090	0.000	0.000	0.000	0.000
447	A	481	LEU	0	0.000	0.004	59.662	-0.137	-0.137	0.000	0.000	0.000	0.000
448	A	482	ARG	1	0.810	0.904	58.126	10.912	10.912	0.000	0.000	0.000	0.000
449	A	483	LYS	0	0.001	0.024	62.364	-0.109	-0.109	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:35:LYS)