FMO DATABASE

FMODB ID: RMZR8

Calculation Name: 6SMW-D-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-{4-[2-(2-amino-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidin-5-yl)-ethyl]-benzoylamino}-pentanedioic acid | [3-hydroxy-2-methyl-5-phosphonooxymethyl-pyridin-4-ylmethyl]-serine | pyridoxal-5'-phosphate | 1,2-ethanediol

Ligand 3-letter code: LYA | PLS | PLP | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6SMW

Chain ID: D

ChEMBL ID:

UniProt ID: Q94C74

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	480
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-9058983.765357
FMO2-HF: Nuclear repulsion	8870789.869006
FMO2-HF: Total energy	-188193.89635
FMO2-MP2: Total energy	-188741.213056

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:38:SER)

Summations of interaction energy for fragment #1(A:38:SER)

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.
-17.843	-19.254	18.164	-9.733	-7.021	-0.104

Interaction energy analysis for fragmet #1(A:38:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.801 / q_NPA : 0.886

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	40	ALA	0	0.052	0.057	3.510	9.837	11.631	-0.007	-0.795	-0.993	-0.001
4	A	41	GLU	-1	-0.787	-0.886	1.697	-117.349	-120.923	18.172	-8.808	-5.790	-0.103
5	A	42	LYS	1	0.972	1.005	4.169	40.906	41.275	-0.001	-0.130	-0.238	0.000
6	A	43	SER	0	0.005	0.001	5.795	7.575	7.575	0.000	0.000	0.000	0.000
7	A	44	ARG	1	0.985	0.990	7.395	37.368	37.368	0.000	0.000	0.000	0.000
8	A	45	SER	0	-0.053	-0.049	7.709	3.515	3.515	0.000	0.000	0.000	0.000
9	A	46	SER	0	-0.082	-0.054	9.653	2.478	2.478	0.000	0.000	0.000	0.000
10	A	47	TRP	0	0.095	0.045	10.519	0.425	0.425	0.000	0.000	0.000	0.000
11	A	48	ILE	0	-0.017	-0.011	12.172	1.276	1.276	0.000	0.000	0.000	0.000
12	A	49	LYS	1	0.957	0.982	12.484	22.551	22.551	0.000	0.000	0.000	0.000
13	A	50	GLN	0	0.017	0.008	16.048	0.322	0.322	0.000	0.000	0.000	0.000
14	A	51	LEU	0	-0.037	-0.018	17.483	0.737	0.737	0.000	0.000	0.000	0.000
15	A	52	ASN	0	-0.096	-0.052	18.192	1.141	1.141	0.000	0.000	0.000	0.000
16	A	53	ALA	0	0.014	0.030	19.874	0.411	0.411	0.000	0.000	0.000	0.000
17	A	54	SER	0	0.009	0.007	21.645	0.255	0.255	0.000	0.000	0.000	0.000
18	A	55	LEU	0	0.026	0.004	24.922	-0.297	-0.297	0.000	0.000	0.000	0.000
19	A	56	ASP	-1	-0.898	-0.959	27.226	-10.474	-10.474	0.000	0.000	0.000	0.000
20	A	57	GLU	-1	-1.007	-0.994	20.165	-14.713	-14.713	0.000	0.000	0.000	0.000
21	A	58	ILE	0	-0.082	-0.043	19.920	-0.541	-0.541	0.000	0.000	0.000	0.000
22	A	59	ASP	-1	-0.886	-0.955	23.527	-11.269	-11.269	0.000	0.000	0.000	0.000
23	A	60	PRO	0	0.038	0.014	26.333	0.417	0.417	0.000	0.000	0.000	0.000
24	A	61	GLU	-1	-0.934	-0.945	29.309	-9.506	-9.506	0.000	0.000	0.000	0.000
25	A	62	VAL	0	-0.016	-0.022	30.556	0.449	0.449	0.000	0.000	0.000	0.000
26	A	63	ALA	0	-0.016	-0.003	30.699	0.310	0.310	0.000	0.000	0.000	0.000
27	A	64	ASP	-1	-0.808	-0.901	32.678	-8.761	-8.761	0.000	0.000	0.000	0.000
28	A	65	ILE	0	-0.035	-0.012	34.708	0.375	0.375	0.000	0.000	0.000	0.000
29	A	66	ILE	0	-0.035	-0.018	33.847	0.305	0.305	0.000	0.000	0.000	0.000
30	A	67	GLU	-1	-0.774	-0.868	36.076	-8.143	-8.143	0.000	0.000	0.000	0.000
31	A	68	LEU	0	0.002	0.010	38.642	0.291	0.291	0.000	0.000	0.000	0.000
32	A	69	GLU	-1	-0.777	-0.841	40.648	-6.939	-6.939	0.000	0.000	0.000	0.000
33	A	70	LYS	1	0.789	0.874	38.147	8.453	8.453	0.000	0.000	0.000	0.000
34	A	71	ALA	0	0.029	0.001	42.705	0.208	0.208	0.000	0.000	0.000	0.000
35	A	72	ARG	1	0.747	0.834	44.750	6.994	6.994	0.000	0.000	0.000	0.000
36	A	73	GLN	0	-0.087	-0.071	43.987	0.190	0.190	0.000	0.000	0.000	0.000
37	A	74	TRP	0	-0.064	-0.032	46.793	0.108	0.108	0.000	0.000	0.000	0.000
38	A	75	LYS	1	0.853	0.928	47.695	6.779	6.779	0.000	0.000	0.000	0.000
39	A	76	GLY	0	0.010	0.025	50.754	0.134	0.134	0.000	0.000	0.000	0.000
40	A	77	PHE	0	0.009	-0.022	52.587	0.053	0.053	0.000	0.000	0.000	0.000
41	A	78	GLU	-1	-0.817	-0.911	50.750	-6.278	-6.278	0.000	0.000	0.000	0.000
42	A	79	LEU	0	0.023	0.011	54.348	0.056	0.056	0.000	0.000	0.000	0.000
43	A	80	ILE	0	0.019	0.018	52.846	0.120	0.120	0.000	0.000	0.000	0.000
44	A	81	PRO	0	-0.008	-0.003	55.059	-0.086	-0.086	0.000	0.000	0.000	0.000
45	A	82	SER	0	-0.071	-0.046	53.102	0.031	0.031	0.000	0.000	0.000	0.000
46	A	83	GLU	-1	-0.938	-0.971	49.733	-6.618	-6.618	0.000	0.000	0.000	0.000
47	A	84	ASN	0	-0.010	-0.033	49.883	0.115	0.115	0.000	0.000	0.000	0.000
48	A	85	PHE	0	0.021	0.026	46.893	-0.101	-0.101	0.000	0.000	0.000	0.000
49	A	86	THR	0	-0.034	-0.015	43.652	0.082	0.082	0.000	0.000	0.000	0.000
50	A	87	SER	0	0.038	0.006	44.988	-0.065	-0.065	0.000	0.000	0.000	0.000
51	A	88	LEU	0	0.073	0.028	38.493	-0.110	-0.110	0.000	0.000	0.000	0.000
52	A	89	SER	0	0.015	0.019	40.255	-0.190	-0.190	0.000	0.000	0.000	0.000
53	A	90	VAL	0	-0.029	-0.015	40.775	-0.155	-0.155	0.000	0.000	0.000	0.000
54	A	91	MET	0	0.006	0.004	38.756	-0.178	-0.178	0.000	0.000	0.000	0.000
55	A	92	GLN	0	0.022	0.012	36.223	-0.119	-0.119	0.000	0.000	0.000	0.000
56	A	93	ALA	0	-0.009	0.005	35.700	-0.237	-0.237	0.000	0.000	0.000	0.000
57	A	94	VAL	0	-0.030	-0.010	36.470	-0.152	-0.152	0.000	0.000	0.000	0.000
58	A	95	GLY	0	0.008	0.005	33.460	-0.195	-0.195	0.000	0.000	0.000	0.000
59	A	96	SER	0	-0.023	-0.015	31.987	-0.334	-0.334	0.000	0.000	0.000	0.000
60	A	97	VAL	0	0.045	0.000	27.705	-0.034	-0.034	0.000	0.000	0.000	0.000
61	A	98	MET	0	-0.038	-0.014	30.145	-0.183	-0.183	0.000	0.000	0.000	0.000
62	A	99	THR	0	-0.028	-0.013	29.793	0.117	0.117	0.000	0.000	0.000	0.000
63	A	100	ASN	0	-0.009	-0.004	26.726	-0.060	-0.060	0.000	0.000	0.000	0.000
64	A	101	LYS	1	0.794	0.901	29.013	9.501	9.501	0.000	0.000	0.000	0.000
65	A	102	TYR	0	0.047	0.033	31.272	0.345	0.345	0.000	0.000	0.000	0.000
66	A	103	SER	0	-0.023	-0.055	33.472	0.036	0.036	0.000	0.000	0.000	0.000
67	A	104	GLU	-1	-0.806	-0.906	36.729	-8.460	-8.460	0.000	0.000	0.000	0.000
68	A	105	GLY	0	0.027	0.027	39.143	-0.024	-0.024	0.000	0.000	0.000	0.000
69	A	106	TYR	0	-0.027	-0.024	42.591	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	107	PRO	0	-0.001	-0.009	43.002	-0.100	-0.100	0.000	0.000	0.000	0.000
71	A	108	GLY	0	-0.030	-0.005	42.930	0.172	0.172	0.000	0.000	0.000	0.000
72	A	109	ALA	0	-0.046	-0.015	44.038	0.053	0.053	0.000	0.000	0.000	0.000
73	A	110	ARG	1	0.721	0.834	38.828	7.856	7.856	0.000	0.000	0.000	0.000
74	A	111	TYR	0	0.029	0.006	38.874	0.050	0.050	0.000	0.000	0.000	0.000
75	A	112	TYR	0	-0.067	-0.023	33.687	-0.247	-0.247	0.000	0.000	0.000	0.000
76	A	113	GLY	0	0.056	0.026	34.446	0.176	0.176	0.000	0.000	0.000	0.000
77	A	114	GLY	0	0.022	-0.002	32.399	-0.180	-0.180	0.000	0.000	0.000	0.000
78	A	115	ASN	0	0.021	0.009	33.439	-0.297	-0.297	0.000	0.000	0.000	0.000
79	A	116	GLU	-1	-0.857	-0.906	36.146	-8.336	-8.336	0.000	0.000	0.000	0.000
80	A	117	TYR	0	0.027	-0.016	33.686	0.104	0.104	0.000	0.000	0.000	0.000
81	A	118	ILE	0	-0.009	0.002	33.937	0.102	0.102	0.000	0.000	0.000	0.000
82	A	119	ASP	-1	-0.746	-0.855	37.979	-7.684	-7.684	0.000	0.000	0.000	0.000
83	A	120	MET	0	-0.040	0.008	40.346	0.222	0.222	0.000	0.000	0.000	0.000
84	A	121	ALA	0	0.012	0.009	39.542	0.200	0.200	0.000	0.000	0.000	0.000
85	A	122	GLU	-1	-0.771	-0.885	41.555	-7.288	-7.288	0.000	0.000	0.000	0.000
86	A	123	THR	0	0.008	-0.010	43.480	0.226	0.226	0.000	0.000	0.000	0.000
87	A	124	LEU	0	-0.058	-0.027	43.955	0.213	0.213	0.000	0.000	0.000	0.000
88	A	125	CYS	0	-0.062	-0.026	44.522	0.191	0.191	0.000	0.000	0.000	0.000
89	A	126	GLN	0	0.008	-0.001	46.634	0.231	0.231	0.000	0.000	0.000	0.000
90	A	127	LYS	1	0.851	0.922	49.327	6.396	6.396	0.000	0.000	0.000	0.000
91	A	128	ARG	1	0.893	0.926	45.435	6.989	6.989	0.000	0.000	0.000	0.000
92	A	129	ALA	0	0.025	0.020	50.473	0.100	0.100	0.000	0.000	0.000	0.000
93	A	130	LEU	0	-0.005	-0.005	52.256	0.117	0.117	0.000	0.000	0.000	0.000
94	A	131	GLU	-1	-0.852	-0.924	52.969	-5.976	-5.976	0.000	0.000	0.000	0.000
95	A	132	ALA	0	-0.042	-0.027	53.631	0.104	0.104	0.000	0.000	0.000	0.000
96	A	133	PHE	0	-0.009	-0.006	54.081	0.046	0.046	0.000	0.000	0.000	0.000
97	A	134	GLN	0	-0.038	-0.013	58.460	0.053	0.053	0.000	0.000	0.000	0.000
98	A	135	LEU	0	-0.015	0.004	57.125	0.097	0.097	0.000	0.000	0.000	0.000
99	A	136	ASP	-1	-0.726	-0.831	59.273	-5.203	-5.203	0.000	0.000	0.000	0.000
100	A	137	PRO	0	0.040	0.007	56.560	0.004	0.004	0.000	0.000	0.000	0.000
101	A	138	SER	0	-0.077	-0.057	58.538	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	139	LYS	1	0.789	0.894	61.280	5.050	5.050	0.000	0.000	0.000	0.000
103	A	140	TRP	0	0.024	0.017	58.688	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	141	GLY	0	0.025	0.011	55.640	-0.043	-0.043	0.000	0.000	0.000	0.000
105	A	142	VAL	0	-0.043	-0.024	51.028	0.045	0.045	0.000	0.000	0.000	0.000
106	A	143	ASN	0	-0.002	-0.005	47.665	-0.178	-0.178	0.000	0.000	0.000	0.000
107	A	144	VAL	0	0.009	-0.016	45.053	0.063	0.063	0.000	0.000	0.000	0.000
108	A	145	GLN	0	-0.016	-0.032	43.192	-0.178	-0.178	0.000	0.000	0.000	0.000
109	A	146	SER	0	-0.045	-0.018	43.494	-0.147	-0.147	0.000	0.000	0.000	0.000
110	A	147	LEU	0	0.039	0.017	40.192	0.021	0.021	0.000	0.000	0.000	0.000
111	A	148	SER	0	-0.005	-0.018	43.624	0.006	0.006	0.000	0.000	0.000	0.000
112	A	149	GLY	0	0.049	0.021	46.541	0.078	0.078	0.000	0.000	0.000	0.000
113	A	150	SER	0	-0.034	-0.023	49.637	0.096	0.096	0.000	0.000	0.000	0.000
114	A	151	PRO	0	0.024	0.009	46.050	0.117	0.117	0.000	0.000	0.000	0.000
115	A	152	ALA	0	0.042	0.033	49.067	0.061	0.061	0.000	0.000	0.000	0.000
116	A	153	ASN	0	-0.004	-0.012	50.652	0.113	0.113	0.000	0.000	0.000	0.000
117	A	154	PHE	0	0.011	0.001	51.113	0.100	0.100	0.000	0.000	0.000	0.000
118	A	155	GLN	0	0.028	0.034	46.334	0.097	0.097	0.000	0.000	0.000	0.000
119	A	156	VAL	0	0.013	0.011	51.876	0.066	0.066	0.000	0.000	0.000	0.000
120	A	157	TYR	0	-0.040	-0.054	55.376	0.118	0.118	0.000	0.000	0.000	0.000
121	A	158	THR	0	-0.003	-0.011	51.768	0.068	0.068	0.000	0.000	0.000	0.000
122	A	159	ALA	0	-0.010	0.019	54.271	0.011	0.011	0.000	0.000	0.000	0.000
123	A	160	LEU	0	-0.071	-0.041	55.669	0.100	0.100	0.000	0.000	0.000	0.000
124	A	161	LEU	0	-0.059	-0.022	58.951	0.124	0.124	0.000	0.000	0.000	0.000
125	A	162	LYS	1	0.944	0.967	58.756	5.152	5.152	0.000	0.000	0.000	0.000
126	A	163	PRO	0	0.052	0.010	56.836	0.043	0.043	0.000	0.000	0.000	0.000
127	A	164	HIS	0	-0.023	-0.016	59.446	0.114	0.114	0.000	0.000	0.000	0.000
128	A	165	GLU	-1	-0.851	-0.897	62.299	-4.939	-4.939	0.000	0.000	0.000	0.000
129	A	166	ARG	1	0.873	0.935	63.128	4.617	4.617	0.000	0.000	0.000	0.000
130	A	167	ILE	0	0.028	0.020	59.914	0.021	0.021	0.000	0.000	0.000	0.000
131	A	168	MET	0	-0.028	-0.002	64.300	0.067	0.067	0.000	0.000	0.000	0.000
132	A	169	ALA	0	0.028	0.016	62.942	-0.039	-0.039	0.000	0.000	0.000	0.000
133	A	170	LEU	0	0.015	0.025	64.574	0.067	0.067	0.000	0.000	0.000	0.000
134	A	171	ASP	-1	-0.725	-0.880	63.959	-5.027	-5.027	0.000	0.000	0.000	0.000
135	A	172	LEU	0	-0.025	0.011	58.693	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	173	PRO	0	-0.055	-0.033	62.642	-0.022	-0.022	0.000	0.000	0.000	0.000
137	A	174	HIS	0	0.020	0.011	64.956	0.049	0.049	0.000	0.000	0.000	0.000
138	A	175	GLY	0	0.070	0.045	63.795	0.046	0.046	0.000	0.000	0.000	0.000
139	A	176	GLY	0	0.029	0.024	62.105	-0.061	-0.061	0.000	0.000	0.000	0.000
140	A	177	HIS	0	0.031	0.016	53.066	-0.058	-0.058	0.000	0.000	0.000	0.000
141	A	178	LEU	0	0.067	0.038	54.195	0.036	0.036	0.000	0.000	0.000	0.000
142	A	179	SER	0	-0.069	-0.023	53.462	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	180	HIS	0	-0.032	-0.029	55.408	0.056	0.056	0.000	0.000	0.000	0.000
144	A	181	GLY	0	0.007	0.013	58.439	0.074	0.074	0.000	0.000	0.000	0.000
145	A	182	TYR	0	-0.014	-0.019	59.139	0.040	0.040	0.000	0.000	0.000	0.000
146	A	183	GLN	0	0.032	0.005	59.941	-0.147	-0.147	0.000	0.000	0.000	0.000
147	A	184	THR	0	0.008	0.014	62.304	0.045	0.045	0.000	0.000	0.000	0.000
148	A	185	ASP	-1	-0.869	-0.939	64.595	-4.767	-4.767	0.000	0.000	0.000	0.000
149	A	186	THR	0	-0.081	-0.026	62.334	0.001	0.001	0.000	0.000	0.000	0.000
150	A	187	LYS	1	0.978	0.979	55.450	5.775	5.775	0.000	0.000	0.000	0.000
151	A	188	LYS	1	0.858	0.926	59.266	5.301	5.301	0.000	0.000	0.000	0.000
152	A	189	ILE	0	-0.072	-0.030	56.615	-0.088	-0.088	0.000	0.000	0.000	0.000
153	A	190	SER	0	-0.030	-0.026	55.134	-0.166	-0.166	0.000	0.000	0.000	0.000
154	A	191	ALA	0	0.056	0.012	52.448	0.074	0.074	0.000	0.000	0.000	0.000
155	A	192	VAL	0	0.002	0.004	54.408	0.019	0.019	0.000	0.000	0.000	0.000
156	A	193	SER	0	0.051	-0.002	56.527	0.026	0.026	0.000	0.000	0.000	0.000
157	A	194	ILE	0	-0.066	-0.017	54.809	0.085	0.085	0.000	0.000	0.000	0.000
158	A	195	PHE	0	-0.002	0.004	52.079	0.024	0.024	0.000	0.000	0.000	0.000
159	A	196	PHE	0	0.005	0.010	55.485	0.040	0.040	0.000	0.000	0.000	0.000
160	A	197	GLU	-1	-0.856	-0.917	60.300	-5.093	-5.093	0.000	0.000	0.000	0.000
161	A	198	THR	0	-0.025	0.006	60.720	0.014	0.014	0.000	0.000	0.000	0.000
162	A	199	MET	0	-0.013	-0.006	64.053	0.055	0.055	0.000	0.000	0.000	0.000
163	A	200	PRO	0	-0.004	0.005	66.316	-0.018	-0.018	0.000	0.000	0.000	0.000
164	A	201	TYR	0	-0.011	-0.013	66.337	0.100	0.100	0.000	0.000	0.000	0.000
165	A	202	ARG	1	0.857	0.894	68.756	4.596	4.596	0.000	0.000	0.000	0.000
166	A	203	LEU	0	0.008	-0.002	69.239	0.022	0.022	0.000	0.000	0.000	0.000
167	A	204	ASP	-1	-0.786	-0.867	72.571	-4.124	-4.124	0.000	0.000	0.000	0.000
168	A	205	GLU	-1	-0.885	-0.963	73.366	-4.476	-4.476	0.000	0.000	0.000	0.000
169	A	206	ASN	0	-0.064	-0.028	75.905	0.023	0.023	0.000	0.000	0.000	0.000
170	A	207	THR	0	-0.032	-0.029	77.502	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	208	GLY	0	-0.026	-0.021	73.374	-0.029	-0.029	0.000	0.000	0.000	0.000
172	A	209	TYR	0	0.037	0.014	72.025	-0.093	-0.093	0.000	0.000	0.000	0.000
173	A	210	ILE	0	-0.025	-0.016	67.799	0.014	0.014	0.000	0.000	0.000	0.000
174	A	211	ASP	-1	-0.805	-0.891	72.224	-4.167	-4.167	0.000	0.000	0.000	0.000
175	A	212	TYR	0	0.040	-0.011	69.831	-0.021	-0.021	0.000	0.000	0.000	0.000
176	A	213	ASP	-1	-0.818	-0.884	75.120	-4.068	-4.068	0.000	0.000	0.000	0.000
177	A	214	GLN	0	-0.049	-0.027	75.969	0.019	0.019	0.000	0.000	0.000	0.000
178	A	215	LEU	0	-0.011	0.019	70.081	-0.016	-0.016	0.000	0.000	0.000	0.000
179	A	216	GLU	-1	-0.790	-0.890	74.007	-4.168	-4.168	0.000	0.000	0.000	0.000
180	A	217	LYS	1	0.918	0.954	76.297	4.014	4.014	0.000	0.000	0.000	0.000
181	A	218	SER	0	0.025	0.000	73.877	0.010	0.010	0.000	0.000	0.000	0.000
182	A	219	ALA	0	0.009	-0.002	72.774	-0.031	-0.031	0.000	0.000	0.000	0.000
183	A	220	VAL	0	-0.055	-0.024	73.735	-0.016	-0.016	0.000	0.000	0.000	0.000
184	A	221	LEU	0	-0.022	-0.006	76.489	0.006	0.006	0.000	0.000	0.000	0.000
185	A	222	PHE	0	0.015	-0.001	67.153	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	223	ARG	1	0.907	0.963	71.399	4.235	4.235	0.000	0.000	0.000	0.000
187	A	224	PRO	0	0.006	0.012	67.684	-0.046	-0.046	0.000	0.000	0.000	0.000
188	A	225	LYS	1	0.872	0.913	65.026	4.886	4.886	0.000	0.000	0.000	0.000
189	A	226	LEU	0	-0.009	0.010	60.397	-0.027	-0.027	0.000	0.000	0.000	0.000
190	A	227	ILE	0	-0.019	-0.021	64.674	0.030	0.030	0.000	0.000	0.000	0.000
191	A	228	VAL	0	0.024	0.016	60.701	-0.029	-0.029	0.000	0.000	0.000	0.000
192	A	229	ALA	0	-0.029	-0.010	63.527	0.083	0.083	0.000	0.000	0.000	0.000
193	A	230	GLY	0	0.049	0.013	61.110	-0.060	-0.060	0.000	0.000	0.000	0.000
194	A	231	ALA	0	-0.023	-0.004	61.181	0.040	0.040	0.000	0.000	0.000	0.000
195	A	232	SER	0	-0.056	-0.053	57.669	-0.145	-0.145	0.000	0.000	0.000	0.000
196	A	233	ALA	0	-0.058	-0.021	59.752	-0.042	-0.042	0.000	0.000	0.000	0.000
197	A	234	TYR	0	0.075	0.037	62.626	0.091	0.091	0.000	0.000	0.000	0.000
198	A	235	ALA	0	0.022	0.023	64.956	-0.061	-0.061	0.000	0.000	0.000	0.000
199	A	236	ARG	1	0.863	0.917	67.100	4.539	4.539	0.000	0.000	0.000	0.000
200	A	237	LEU	0	0.024	0.005	65.813	-0.096	-0.096	0.000	0.000	0.000	0.000
201	A	238	TYR	0	-0.010	-0.030	64.790	0.040	0.040	0.000	0.000	0.000	0.000
202	A	239	ASP	-1	-0.813	-0.893	68.638	-4.386	-4.386	0.000	0.000	0.000	0.000
203	A	240	TYR	0	0.004	-0.021	64.261	-0.023	-0.023	0.000	0.000	0.000	0.000
204	A	241	ALA	0	0.059	0.047	69.701	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	242	ARG	1	0.777	0.862	73.055	4.219	4.219	0.000	0.000	0.000	0.000
206	A	243	ILE	0	0.010	-0.008	67.626	0.015	0.015	0.000	0.000	0.000	0.000
207	A	244	ARG	1	0.833	0.887	67.196	4.754	4.754	0.000	0.000	0.000	0.000
208	A	245	LYS	1	0.852	0.932	71.341	4.147	4.147	0.000	0.000	0.000	0.000
209	A	246	VAL	0	-0.004	-0.010	72.506	0.039	0.039	0.000	0.000	0.000	0.000
210	A	247	CYS	0	-0.031	-0.005	68.833	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	248	ASN	0	0.015	0.000	70.968	-0.058	-0.058	0.000	0.000	0.000	0.000
212	A	249	LYS	1	0.786	0.915	73.378	4.217	4.217	0.000	0.000	0.000	0.000
213	A	250	GLN	0	-0.010	-0.022	71.853	0.085	0.085	0.000	0.000	0.000	0.000
214	A	251	LYS	1	0.891	0.953	71.344	4.334	4.334	0.000	0.000	0.000	0.000
215	A	252	ALA	0	-0.021	0.014	67.659	-0.050	-0.050	0.000	0.000	0.000	0.000
216	A	253	VAL	0	-0.008	-0.012	61.858	0.026	0.026	0.000	0.000	0.000	0.000
217	A	254	MET	0	-0.006	0.005	65.005	0.008	0.008	0.000	0.000	0.000	0.000
218	A	255	LEU	0	0.022	0.013	57.905	-0.043	-0.043	0.000	0.000	0.000	0.000
219	A	256	ALA	0	0.005	-0.001	61.150	0.071	0.071	0.000	0.000	0.000	0.000
220	A	257	ASP	-1	-0.789	-0.861	56.594	-5.883	-5.883	0.000	0.000	0.000	0.000
221	A	258	MET	0	0.013	0.006	55.996	0.097	0.097	0.000	0.000	0.000	0.000
222	A	259	ALA	0	-0.016	-0.011	54.054	-0.029	-0.029	0.000	0.000	0.000	0.000
223	A	260	HIS	0	0.011	0.011	54.902	-0.080	-0.080	0.000	0.000	0.000	0.000
224	A	261	ILE	0	0.011	0.033	57.222	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	262	SER	0	0.034	0.014	54.498	0.050	0.050	0.000	0.000	0.000	0.000
226	A	263	GLY	0	0.030	0.012	55.986	0.005	0.005	0.000	0.000	0.000	0.000
227	A	264	LEU	0	0.030	0.003	56.627	0.035	0.035	0.000	0.000	0.000	0.000
228	A	265	VAL	0	-0.033	-0.015	59.477	0.079	0.079	0.000	0.000	0.000	0.000
229	A	266	ALA	0	-0.010	0.003	56.460	0.057	0.057	0.000	0.000	0.000	0.000
230	A	267	ALA	0	0.004	0.014	58.419	0.029	0.029	0.000	0.000	0.000	0.000
231	A	268	GLY	0	0.000	0.003	60.243	0.084	0.084	0.000	0.000	0.000	0.000
232	A	269	VAL	0	-0.061	-0.041	62.407	0.079	0.079	0.000	0.000	0.000	0.000
233	A	270	ILE	0	0.010	0.010	62.609	0.058	0.058	0.000	0.000	0.000	0.000
234	A	271	PRO	0	0.020	0.005	65.707	-0.045	-0.045	0.000	0.000	0.000	0.000
235	A	272	SER	0	0.040	0.023	63.487	-0.092	-0.092	0.000	0.000	0.000	0.000
236	A	273	PRO	0	0.036	0.019	61.297	0.065	0.065	0.000	0.000	0.000	0.000
237	A	274	PHE	0	-0.006	-0.028	57.342	0.041	0.041	0.000	0.000	0.000	0.000
238	A	275	GLU	-1	-0.914	-0.923	63.508	-4.610	-4.610	0.000	0.000	0.000	0.000
239	A	276	TYR	0	-0.061	-0.057	66.631	0.083	0.083	0.000	0.000	0.000	0.000
240	A	277	ALA	0	-0.016	-0.012	63.165	0.030	0.030	0.000	0.000	0.000	0.000
241	A	278	ASP	-1	-0.797	-0.869	63.610	-4.898	-4.898	0.000	0.000	0.000	0.000
242	A	279	VAL	0	0.000	-0.015	57.544	-0.077	-0.077	0.000	0.000	0.000	0.000
243	A	280	VAL	0	-0.008	0.005	57.883	0.075	0.075	0.000	0.000	0.000	0.000
244	A	281	THR	0	0.001	-0.010	54.147	-0.080	-0.080	0.000	0.000	0.000	0.000
245	A	282	THR	0	0.006	-0.020	52.171	0.134	0.134	0.000	0.000	0.000	0.000
246	A	283	THR	0	0.002	-0.001	49.964	-0.085	-0.085	0.000	0.000	0.000	0.000
247	A	284	THR	0	-0.039	-0.015	46.258	0.092	0.092	0.000	0.000	0.000	0.000
248	A	285	HIS	0	0.048	0.039	47.018	-0.056	-0.056	0.000	0.000	0.000	0.000
249	A	286	LYS	1	0.928	0.969	48.937	6.177	6.177	0.000	0.000	0.000	0.000
250	A	287	SER	0	0.031	-0.009	52.232	-0.085	-0.085	0.000	0.000	0.000	0.000
251	A	288	LEU	0	-0.008	0.009	50.291	0.007	0.007	0.000	0.000	0.000	0.000
252	A	289	ARG	1	0.873	0.953	49.455	6.138	6.138	0.000	0.000	0.000	0.000
253	A	290	GLY	0	0.046	0.025	46.906	-0.102	-0.102	0.000	0.000	0.000	0.000
254	A	291	PRO	0	0.005	0.008	42.347	-0.033	-0.033	0.000	0.000	0.000	0.000
255	A	292	ARG	1	0.937	0.972	42.217	7.270	7.270	0.000	0.000	0.000	0.000
256	A	293	GLY	0	0.083	0.034	42.948	-0.187	-0.187	0.000	0.000	0.000	0.000
257	A	294	ALA	0	-0.062	-0.037	45.208	0.178	0.178	0.000	0.000	0.000	0.000
258	A	295	MET	0	-0.014	0.018	47.669	-0.111	-0.111	0.000	0.000	0.000	0.000
259	A	296	ILE	0	-0.001	0.008	50.392	0.113	0.113	0.000	0.000	0.000	0.000
260	A	297	PHE	0	0.012	0.003	52.932	-0.072	-0.072	0.000	0.000	0.000	0.000
261	A	298	PHE	0	0.008	0.003	53.103	0.080	0.080	0.000	0.000	0.000	0.000
262	A	299	ARG	1	0.874	0.941	58.376	4.992	4.992	0.000	0.000	0.000	0.000
263	A	300	LYS	1	0.826	0.909	56.112	5.672	5.672	0.000	0.000	0.000	0.000
264	A	301	GLY	0	0.054	0.031	61.537	0.078	0.078	0.000	0.000	0.000	0.000
265	A	302	LEU	0	0.009	-0.011	64.449	-0.012	-0.012	0.000	0.000	0.000	0.000
266	A	303	LYS	1	0.859	0.933	67.571	4.611	4.611	0.000	0.000	0.000	0.000
267	A	304	GLU	-1	-0.907	-0.955	69.166	-4.379	-4.379	0.000	0.000	0.000	0.000
268	A	305	ILE	0	0.038	0.023	72.394	-0.045	-0.045	0.000	0.000	0.000	0.000
269	A	306	ASN	0	0.031	0.019	74.450	0.083	0.083	0.000	0.000	0.000	0.000
270	A	307	LYS	1	0.962	0.957	76.481	4.101	4.101	0.000	0.000	0.000	0.000
271	A	308	GLN	0	-0.029	-0.009	77.808	0.013	0.013	0.000	0.000	0.000	0.000
272	A	309	GLY	0	0.030	0.028	78.802	0.007	0.007	0.000	0.000	0.000	0.000
273	A	310	LYS	1	0.945	0.975	69.817	4.571	4.571	0.000	0.000	0.000	0.000
274	A	311	GLU	-1	-0.895	-0.954	70.450	-4.619	-4.619	0.000	0.000	0.000	0.000
275	A	312	VAL	0	-0.058	-0.028	68.647	-0.032	-0.032	0.000	0.000	0.000	0.000
276	A	313	MET	0	0.022	0.015	64.677	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	314	TYR	0	-0.051	-0.026	62.625	0.038	0.038	0.000	0.000	0.000	0.000
278	A	315	ASP	-1	-0.888	-0.935	60.114	-5.440	-5.440	0.000	0.000	0.000	0.000
279	A	316	TYR	0	0.002	-0.017	58.502	0.019	0.019	0.000	0.000	0.000	0.000
280	A	317	GLU	-1	-0.782	-0.878	54.464	-5.903	-5.903	0.000	0.000	0.000	0.000
281	A	318	ASP	-1	-0.870	-0.928	53.554	-6.002	-6.002	0.000	0.000	0.000	0.000
282	A	319	ARG	1	0.820	0.919	53.091	5.299	5.299	0.000	0.000	0.000	0.000
283	A	320	ILE	0	0.010	-0.010	52.302	-0.086	-0.086	0.000	0.000	0.000	0.000
284	A	321	ASN	0	0.022	0.017	49.720	-0.189	-0.189	0.000	0.000	0.000	0.000
285	A	322	GLN	0	0.010	0.010	48.608	-0.110	-0.110	0.000	0.000	0.000	0.000
286	A	323	ALA	0	0.002	0.005	48.926	-0.107	-0.107	0.000	0.000	0.000	0.000
287	A	324	VAL	0	-0.063	-0.021	45.520	-0.088	-0.088	0.000	0.000	0.000	0.000
288	A	325	PHE	0	-0.008	0.006	40.546	-0.156	-0.156	0.000	0.000	0.000	0.000
289	A	326	PRO	0	-0.009	-0.015	44.141	0.125	0.125	0.000	0.000	0.000	0.000
290	A	327	GLY	0	-0.021	-0.008	45.113	-0.056	-0.056	0.000	0.000	0.000	0.000
291	A	328	LEU	0	-0.045	-0.032	46.046	0.022	0.022	0.000	0.000	0.000	0.000
292	A	329	GLN	0	-0.031	-0.018	41.938	-0.013	-0.013	0.000	0.000	0.000	0.000
293	A	330	GLY	0	0.079	0.049	38.706	0.062	0.062	0.000	0.000	0.000	0.000
294	A	331	GLY	0	0.005	-0.012	36.071	0.115	0.115	0.000	0.000	0.000	0.000
295	A	332	PRO	0	-0.028	0.002	37.110	-0.009	-0.009	0.000	0.000	0.000	0.000
296	A	333	HIS	0	0.018	0.009	36.709	-0.262	-0.262	0.000	0.000	0.000	0.000
297	A	334	ASN	0	0.059	0.044	35.825	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	335	HIS	0	0.061	0.061	34.534	0.249	0.249	0.000	0.000	0.000	0.000
299	A	336	THR	0	0.023	0.011	36.621	0.194	0.194	0.000	0.000	0.000	0.000
300	A	337	ILE	0	-0.004	-0.002	39.872	0.203	0.203	0.000	0.000	0.000	0.000
301	A	338	THR	0	0.025	-0.004	38.214	0.199	0.199	0.000	0.000	0.000	0.000
302	A	339	GLY	0	0.029	0.006	40.195	0.126	0.126	0.000	0.000	0.000	0.000
303	A	340	LEU	0	-0.014	-0.017	41.636	0.193	0.193	0.000	0.000	0.000	0.000
304	A	341	ALA	0	0.058	0.025	43.520	0.196	0.196	0.000	0.000	0.000	0.000
305	A	342	VAL	0	-0.051	-0.005	42.106	0.178	0.178	0.000	0.000	0.000	0.000
306	A	343	ALA	0	0.016	0.012	45.264	0.160	0.160	0.000	0.000	0.000	0.000
307	A	344	LEU	0	0.001	-0.005	47.624	0.166	0.166	0.000	0.000	0.000	0.000
308	A	345	LYS	1	0.927	0.968	47.529	6.625	6.625	0.000	0.000	0.000	0.000
309	A	346	GLN	0	0.002	0.001	47.035	-0.019	-0.019	0.000	0.000	0.000	0.000
310	A	347	ALA	0	0.032	0.013	51.100	0.125	0.125	0.000	0.000	0.000	0.000
311	A	348	ARG	1	0.913	0.972	53.726	5.627	5.627	0.000	0.000	0.000	0.000
312	A	349	THR	0	-0.062	-0.027	53.102	0.092	0.092	0.000	0.000	0.000	0.000
313	A	350	PRO	0	0.024	0.004	56.230	0.045	0.045	0.000	0.000	0.000	0.000
314	A	351	GLU	-1	-0.832	-0.922	55.281	-5.702	-5.702	0.000	0.000	0.000	0.000
315	A	352	TYR	0	-0.082	-0.033	52.390	0.035	0.035	0.000	0.000	0.000	0.000
316	A	353	LYS	1	0.888	0.937	56.374	5.114	5.114	0.000	0.000	0.000	0.000
317	A	354	ALA	0	0.017	0.011	59.819	0.069	0.069	0.000	0.000	0.000	0.000
318	A	355	TYR	0	-0.026	-0.017	54.871	0.018	0.018	0.000	0.000	0.000	0.000
319	A	356	GLN	0	-0.022	-0.025	55.893	0.088	0.088	0.000	0.000	0.000	0.000
320	A	357	ASP	-1	-0.882	-0.933	60.090	-4.878	-4.878	0.000	0.000	0.000	0.000
321	A	358	GLN	0	-0.023	-0.018	60.605	0.075	0.075	0.000	0.000	0.000	0.000
322	A	359	VAL	0	-0.020	-0.004	58.127	0.034	0.034	0.000	0.000	0.000	0.000
323	A	360	LEU	0	0.026	0.020	61.306	0.028	0.028	0.000	0.000	0.000	0.000
324	A	361	ARG	1	0.808	0.885	64.642	5.013	5.013	0.000	0.000	0.000	0.000
325	A	362	ASN	0	-0.012	-0.016	60.722	0.141	0.141	0.000	0.000	0.000	0.000
326	A	363	CYS	0	-0.069	-0.019	63.994	0.037	0.037	0.000	0.000	0.000	0.000
327	A	364	SER	0	0.003	0.002	65.498	0.077	0.077	0.000	0.000	0.000	0.000
328	A	365	LYS	1	0.881	0.922	67.712	4.570	4.570	0.000	0.000	0.000	0.000
329	A	366	PHE	0	0.001	0.001	63.810	0.040	0.040	0.000	0.000	0.000	0.000
330	A	367	ALA	0	0.022	0.002	67.577	0.041	0.041	0.000	0.000	0.000	0.000
331	A	368	GLU	-1	-0.840	-0.900	70.251	-4.381	-4.381	0.000	0.000	0.000	0.000
332	A	369	THR	0	-0.042	-0.033	69.654	0.067	0.067	0.000	0.000	0.000	0.000
333	A	370	LEU	0	-0.041	-0.018	66.931	0.030	0.030	0.000	0.000	0.000	0.000
334	A	371	LEU	0	0.011	0.007	71.346	0.046	0.046	0.000	0.000	0.000	0.000
335	A	372	ALA	0	-0.011	0.001	74.772	0.061	0.061	0.000	0.000	0.000	0.000
336	A	373	LYS	1	0.900	0.965	70.297	4.578	4.578	0.000	0.000	0.000	0.000
337	A	374	GLY	0	0.030	0.019	74.805	-0.005	-0.005	0.000	0.000	0.000	0.000
338	A	375	TYR	0	-0.087	-0.071	70.440	-0.016	-0.016	0.000	0.000	0.000	0.000
339	A	376	ASP	-1	-0.821	-0.902	73.841	-4.233	-4.233	0.000	0.000	0.000	0.000
340	A	377	LEU	0	-0.013	-0.008	69.718	-0.087	-0.087	0.000	0.000	0.000	0.000
341	A	378	VAL	0	0.012	-0.003	70.058	0.072	0.072	0.000	0.000	0.000	0.000
342	A	379	SER	0	-0.015	0.006	71.664	-0.046	-0.046	0.000	0.000	0.000	0.000
343	A	380	GLY	0	-0.007	0.010	73.938	0.033	0.033	0.000	0.000	0.000	0.000
344	A	381	GLY	0	-0.024	-0.018	72.455	0.038	0.038	0.000	0.000	0.000	0.000
345	A	382	THR	0	-0.042	-0.043	66.650	-0.042	-0.042	0.000	0.000	0.000	0.000
346	A	383	ASP	-1	-0.871	-0.902	68.741	-4.497	-4.497	0.000	0.000	0.000	0.000
347	A	384	ASN	0	-0.053	-0.047	63.855	-0.063	-0.063	0.000	0.000	0.000	0.000
348	A	385	HIS	0	0.041	0.015	58.556	0.089	0.089	0.000	0.000	0.000	0.000
349	A	386	LEU	0	-0.041	-0.026	60.941	-0.081	-0.081	0.000	0.000	0.000	0.000
350	A	387	VAL	0	0.037	0.023	63.138	0.099	0.099	0.000	0.000	0.000	0.000
351	A	388	LEU	0	-0.011	-0.018	64.397	-0.088	-0.088	0.000	0.000	0.000	0.000
352	A	389	VAL	0	0.022	0.017	66.777	0.093	0.093	0.000	0.000	0.000	0.000
353	A	390	ASN	0	0.015	-0.006	68.430	-0.071	-0.071	0.000	0.000	0.000	0.000
354	A	391	LEU	0	0.013	0.002	66.968	0.038	0.038	0.000	0.000	0.000	0.000
355	A	392	LYS	1	0.855	0.918	71.476	4.511	4.511	0.000	0.000	0.000	0.000
356	A	393	ASN	0	-0.026	-0.016	74.589	-0.007	-0.007	0.000	0.000	0.000	0.000
357	A	394	LYS	1	0.833	0.927	72.445	4.400	4.400	0.000	0.000	0.000	0.000
358	A	395	GLY	0	0.017	0.028	74.767	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	396	ILE	0	-0.089	-0.042	68.379	-0.016	-0.016	0.000	0.000	0.000	0.000
360	A	397	ASP	-1	-0.798	-0.891	66.783	-4.853	-4.853	0.000	0.000	0.000	0.000
361	A	398	GLY	0	0.058	0.018	65.152	-0.037	-0.037	0.000	0.000	0.000	0.000
362	A	399	SER	0	-0.041	-0.038	62.367	-0.127	-0.127	0.000	0.000	0.000	0.000
363	A	400	ARG	1	0.797	0.897	62.279	4.712	4.712	0.000	0.000	0.000	0.000
364	A	401	VAL	0	0.046	0.023	63.469	-0.047	-0.047	0.000	0.000	0.000	0.000
365	A	402	GLU	-1	-0.779	-0.874	58.112	-5.646	-5.646	0.000	0.000	0.000	0.000
366	A	403	LYS	1	0.915	0.968	58.167	5.444	5.444	0.000	0.000	0.000	0.000
367	A	404	VAL	0	0.034	0.017	58.717	-0.067	-0.067	0.000	0.000	0.000	0.000
368	A	405	LEU	0	-0.024	-0.011	59.679	-0.016	-0.016	0.000	0.000	0.000	0.000
369	A	406	GLU	-1	-0.891	-0.939	52.648	-6.178	-6.178	0.000	0.000	0.000	0.000
370	A	407	LEU	0	-0.010	-0.016	55.241	-0.084	-0.084	0.000	0.000	0.000	0.000
371	A	408	VAL	0	-0.075	-0.040	56.747	-0.011	-0.011	0.000	0.000	0.000	0.000
372	A	409	HIS	1	0.842	0.904	51.271	6.167	6.167	0.000	0.000	0.000	0.000
373	A	410	ILE	0	0.009	0.007	55.138	-0.017	-0.017	0.000	0.000	0.000	0.000
374	A	411	ALA	0	0.057	0.045	53.365	0.036	0.036	0.000	0.000	0.000	0.000
375	A	412	ALA	0	0.002	-0.015	55.423	0.057	0.057	0.000	0.000	0.000	0.000
376	A	413	ASN	0	-0.001	0.007	57.158	-0.125	-0.125	0.000	0.000	0.000	0.000
377	A	414	LYS	1	0.833	0.917	57.839	5.669	5.669	0.000	0.000	0.000	0.000
378	A	415	ASN	0	-0.059	-0.053	61.213	-0.172	-0.172	0.000	0.000	0.000	0.000
379	A	416	THR	0	-0.001	-0.001	63.767	0.036	0.036	0.000	0.000	0.000	0.000
380	A	417	VAL	0	-0.048	-0.010	66.655	-0.021	-0.021	0.000	0.000	0.000	0.000
381	A	418	PRO	0	0.019	0.001	69.977	0.004	0.004	0.000	0.000	0.000	0.000
382	A	419	GLY	0	0.038	0.026	73.308	0.026	0.026	0.000	0.000	0.000	0.000
383	A	420	ASP	-1	-0.774	-0.867	69.219	-4.675	-4.675	0.000	0.000	0.000	0.000
384	A	421	VAL	0	-0.007	-0.005	72.186	-0.009	-0.009	0.000	0.000	0.000	0.000
385	A	422	SER	0	0.028	0.002	67.947	-0.033	-0.033	0.000	0.000	0.000	0.000
386	A	423	ALA	0	0.005	0.009	64.911	-0.014	-0.014	0.000	0.000	0.000	0.000
387	A	424	MET	0	-0.030	-0.011	60.955	-0.109	-0.109	0.000	0.000	0.000	0.000
388	A	425	VAL	0	-0.075	-0.039	64.561	-0.041	-0.041	0.000	0.000	0.000	0.000
389	A	426	PRO	0	-0.007	0.019	63.361	0.073	0.073	0.000	0.000	0.000	0.000
390	A	427	GLY	0	0.045	-0.001	66.693	-0.019	-0.019	0.000	0.000	0.000	0.000
391	A	428	GLY	0	0.047	0.013	67.246	0.071	0.071	0.000	0.000	0.000	0.000
392	A	429	ILE	0	-0.037	-0.012	62.362	-0.085	-0.085	0.000	0.000	0.000	0.000
393	A	430	ARG	1	0.785	0.899	56.479	5.647	5.647	0.000	0.000	0.000	0.000
394	A	431	MET	0	-0.011	0.006	60.387	-0.096	-0.096	0.000	0.000	0.000	0.000
395	A	432	GLY	0	0.008	-0.003	60.002	0.084	0.084	0.000	0.000	0.000	0.000
396	A	433	THR	0	0.022	0.013	59.422	-0.076	-0.076	0.000	0.000	0.000	0.000
397	A	434	PRO	0	-0.035	0.009	55.130	-0.045	-0.045	0.000	0.000	0.000	0.000
398	A	435	ALA	0	0.041	0.037	52.202	-0.045	-0.045	0.000	0.000	0.000	0.000
399	A	436	LEU	0	0.039	0.027	53.425	-0.064	-0.064	0.000	0.000	0.000	0.000
400	A	437	THR	0	-0.014	-0.016	55.604	0.045	0.045	0.000	0.000	0.000	0.000
401	A	438	SER	0	-0.084	-0.049	51.587	0.020	0.020	0.000	0.000	0.000	0.000
402	A	439	ARG	1	0.744	0.871	50.515	6.194	6.194	0.000	0.000	0.000	0.000
403	A	440	GLY	0	0.013	0.007	53.283	0.010	0.010	0.000	0.000	0.000	0.000
404	A	441	PHE	0	0.007	0.011	55.621	0.096	0.096	0.000	0.000	0.000	0.000
405	A	442	ILE	0	0.012	0.010	59.194	0.001	0.001	0.000	0.000	0.000	0.000
406	A	443	GLU	-1	-0.765	-0.883	62.770	-4.873	-4.873	0.000	0.000	0.000	0.000
407	A	444	GLU	-1	-0.949	-0.975	65.501	-4.814	-4.814	0.000	0.000	0.000	0.000
408	A	445	ASP	-1	-0.736	-0.840	61.384	-5.229	-5.229	0.000	0.000	0.000	0.000
409	A	446	PHE	0	-0.004	-0.016	59.255	-0.029	-0.029	0.000	0.000	0.000	0.000
410	A	447	ALA	0	-0.002	0.006	64.303	0.031	0.031	0.000	0.000	0.000	0.000
411	A	448	LYS	1	0.865	0.920	63.724	4.873	4.873	0.000	0.000	0.000	0.000
412	A	449	VAL	0	0.010	0.006	60.720	-0.007	-0.007	0.000	0.000	0.000	0.000
413	A	450	ALA	0	-0.017	-0.011	63.494	0.003	0.003	0.000	0.000	0.000	0.000
414	A	451	GLU	-1	-0.927	-0.941	66.851	-4.680	-4.680	0.000	0.000	0.000	0.000
415	A	452	TYR	0	0.026	-0.002	61.216	0.079	0.079	0.000	0.000	0.000	0.000
416	A	453	PHE	0	0.043	0.020	63.842	-0.017	-0.017	0.000	0.000	0.000	0.000
417	A	454	ASP	-1	-0.786	-0.869	65.232	-4.494	-4.494	0.000	0.000	0.000	0.000
418	A	455	LEU	0	-0.034	-0.013	66.353	0.056	0.056	0.000	0.000	0.000	0.000
419	A	456	ALA	0	0.046	0.023	63.413	0.014	0.014	0.000	0.000	0.000	0.000
420	A	457	VAL	0	-0.020	-0.010	65.274	0.005	0.005	0.000	0.000	0.000	0.000
421	A	458	LYS	1	0.840	0.908	68.046	4.524	4.524	0.000	0.000	0.000	0.000
422	A	459	ILE	0	0.013	0.018	64.453	0.040	0.040	0.000	0.000	0.000	0.000
423	A	460	ALA	0	-0.004	-0.001	65.812	0.008	0.008	0.000	0.000	0.000	0.000
424	A	461	LEU	0	-0.025	-0.022	67.236	0.026	0.026	0.000	0.000	0.000	0.000
425	A	462	LYS	1	0.824	0.896	69.451	4.632	4.632	0.000	0.000	0.000	0.000
426	A	463	ILE	0	0.020	0.004	64.091	0.023	0.023	0.000	0.000	0.000	0.000
427	A	464	LYS	1	0.846	0.921	68.299	4.474	4.474	0.000	0.000	0.000	0.000
428	A	465	ALA	0	-0.040	-0.013	70.674	0.037	0.037	0.000	0.000	0.000	0.000
429	A	466	GLU	-1	-0.910	-0.957	69.955	-4.428	-4.428	0.000	0.000	0.000	0.000
430	A	467	SER	0	-0.074	-0.044	69.165	-0.066	-0.066	0.000	0.000	0.000	0.000
431	A	468	GLN	0	0.001	0.014	70.088	0.110	0.110	0.000	0.000	0.000	0.000
432	A	469	GLY	0	-0.018	-0.016	71.325	-0.020	-0.020	0.000	0.000	0.000	0.000
433	A	470	THR	0	-0.013	-0.007	71.383	0.021	0.021	0.000	0.000	0.000	0.000
434	A	471	LYS	0	0.017	0.035	66.052	-0.075	-0.075	0.000	0.000	0.000	0.000
435	A	472	LEU	0	-0.017	-0.030	62.019	-0.019	-0.019	0.000	0.000	0.000	0.000
436	A	473	LYS	1	0.889	0.921	62.080	5.042	5.042	0.000	0.000	0.000	0.000
437	A	474	ASP	-1	-0.708	-0.862	63.961	-4.791	-4.791	0.000	0.000	0.000	0.000
438	A	475	PHE	0	0.014	0.029	63.362	-0.017	-0.017	0.000	0.000	0.000	0.000
439	A	476	VAL	0	-0.010	-0.019	60.039	-0.032	-0.032	0.000	0.000	0.000	0.000
440	A	477	ALA	0	0.054	0.030	61.420	-0.055	-0.055	0.000	0.000	0.000	0.000
441	A	478	THR	0	0.015	0.015	62.894	0.002	0.002	0.000	0.000	0.000	0.000
442	A	479	MET	0	-0.054	-0.022	58.790	0.001	0.001	0.000	0.000	0.000	0.000
443	A	480	GLN	0	-0.051	-0.023	56.390	-0.013	-0.013	0.000	0.000	0.000	0.000
444	A	481	SER	0	-0.026	-0.016	60.096	-0.019	-0.019	0.000	0.000	0.000	0.000
445	A	482	ASN	0	0.033	0.016	62.803	0.018	0.018	0.000	0.000	0.000	0.000
446	A	483	GLU	-1	-0.864	-0.939	62.826	-5.058	-5.058	0.000	0.000	0.000	0.000
447	A	484	LYS	1	0.918	0.966	64.163	4.630	4.630	0.000	0.000	0.000	0.000
448	A	485	LEU	0	0.029	0.006	65.475	-0.013	-0.013	0.000	0.000	0.000	0.000
449	A	486	GLN	0	0.018	-0.002	58.374	-0.100	-0.100	0.000	0.000	0.000	0.000
450	A	487	SER	0	-0.052	-0.002	60.820	-0.052	-0.052	0.000	0.000	0.000	0.000
451	A	488	GLU	-1	-0.810	-0.898	62.762	-4.712	-4.712	0.000	0.000	0.000	0.000
452	A	489	MET	0	-0.011	-0.004	60.027	-0.033	-0.033	0.000	0.000	0.000	0.000
453	A	490	SER	0	-0.002	-0.002	58.461	-0.120	-0.120	0.000	0.000	0.000	0.000
454	A	491	LYS	1	0.910	0.967	59.228	4.926	4.926	0.000	0.000	0.000	0.000
455	A	492	LEU	0	0.001	-0.013	61.642	0.001	0.001	0.000	0.000	0.000	0.000
456	A	493	ARG	1	0.928	0.973	53.905	5.753	5.753	0.000	0.000	0.000	0.000
457	A	494	GLU	-1	-0.925	-0.947	55.633	-5.839	-5.839	0.000	0.000	0.000	0.000
458	A	495	MET	0	-0.075	-0.037	57.994	0.028	0.028	0.000	0.000	0.000	0.000
459	A	496	VAL	0	-0.014	-0.004	56.178	0.029	0.029	0.000	0.000	0.000	0.000
460	A	497	GLU	-1	-0.794	-0.892	52.153	-6.222	-6.222	0.000	0.000	0.000	0.000
461	A	498	GLU	-1	-0.887	-0.948	54.415	-5.949	-5.949	0.000	0.000	0.000	0.000
462	A	499	TYR	0	-0.069	-0.057	56.402	0.012	0.012	0.000	0.000	0.000	0.000
463	A	500	ALA	0	-0.016	-0.015	53.638	-0.010	-0.010	0.000	0.000	0.000	0.000
464	A	501	LYS	1	0.868	0.952	50.422	6.072	6.072	0.000	0.000	0.000	0.000
465	A	502	GLN	0	0.002	0.003	52.312	-0.061	-0.061	0.000	0.000	0.000	0.000
466	A	503	PHE	0	-0.013	0.013	54.116	-0.068	-0.068	0.000	0.000	0.000	0.000
467	A	504	PRO	0	-0.008	-0.003	50.635	-0.134	-0.134	0.000	0.000	0.000	0.000
468	A	505	THR	0	0.008	0.013	45.618	0.100	0.100	0.000	0.000	0.000	0.000
469	A	506	ILE	0	-0.028	-0.020	46.878	0.013	0.013	0.000	0.000	0.000	0.000
470	A	507	GLY	0	-0.036	-0.030	43.219	-0.086	-0.086	0.000	0.000	0.000	0.000
471	A	508	PHE	0	-0.021	-0.021	40.790	-0.250	-0.250	0.000	0.000	0.000	0.000
472	A	509	GLU	-1	-0.900	-0.930	40.103	-7.693	-7.693	0.000	0.000	0.000	0.000
473	A	510	LYS	1	0.909	0.946	42.603	6.243	6.243	0.000	0.000	0.000	0.000
474	A	511	GLU	-1	-0.871	-0.940	42.565	-7.078	-7.078	0.000	0.000	0.000	0.000
475	A	512	THR	0	-0.017	-0.013	37.634	-0.075	-0.075	0.000	0.000	0.000	0.000
476	A	513	MET	0	-0.066	0.013	38.329	-0.145	-0.145	0.000	0.000	0.000	0.000
477	A	514	ARG	1	0.922	0.971	34.065	8.842	8.842	0.000	0.000	0.000	0.000
478	A	515	TYR	0	-0.081	-0.063	37.055	0.057	0.057	0.000	0.000	0.000	0.000
479	A	516	LYS	1	0.794	0.868	41.522	7.605	7.605	0.000	0.000	0.000	0.000
480	A	517	GLU	-2	-1.695	-1.823	44.619	-13.574	-13.574	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:38:SER)