FMO DATABASE

FMODB ID: 4YQ5N

Calculation Name: 2FYM-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2FYM

Chain ID: A

ChEMBL ID:

UniProt ID: P0A6P9

Base Structure: X-ray

Registration Date: 2025-10-05

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	431
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7401489.820806
FMO2-HF: Nuclear repulsion	7241395.240134
FMO2-HF: Total energy	-160094.580672
FMO2-MP2: Total energy	-160561.476421

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:1:SER)

Summations of interaction energy for fragment #1(A:1: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.
-241.688	-237.083	27.215	-16.199	-15.62	-0.136

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.756 / q_NPA : 0.851

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	3	ILE	0	0.046	0.034	3.822	2.093	3.288	-0.013	-0.415	-0.767	0.000
26	A	26	LEU	0	0.012	0.002	2.367	-4.252	-3.784	1.120	-0.498	-1.090	-0.004
27	A	27	GLU	-1	-0.790	-0.882	2.249	-73.840	-72.352	5.179	-3.752	-2.915	-0.038
28	A	28	GLY	0	-0.037	-0.028	4.391	-5.154	-4.981	-0.001	-0.016	-0.155	0.000
30	A	30	PHE	0	-0.014	0.010	4.142	1.648	1.838	-0.001	-0.032	-0.157	0.000
82	A	82	ASP	-1	-0.815	-0.909	1.706	-126.956	-128.558	15.891	-8.767	-5.521	-0.107
83	A	83	ALA	0	0.077	0.035	3.083	8.290	9.102	0.043	-0.258	-0.597	-0.001
84	A	84	LYS	1	0.886	0.948	2.241	63.146	63.959	3.759	-1.602	-2.970	0.015
85	A	85	ASP	-1	-0.863	-0.917	5.049	-23.708	-23.610	-0.001	-0.006	-0.091	0.000
121	A	121	ALA	0	-0.033	-0.027	4.137	-4.834	-4.721	-0.001	-0.015	-0.097	0.000
122	A	122	ALA	0	-0.011	0.001	5.185	-1.013	-0.965	-0.001	0.000	-0.046	0.000
124	A	124	ALA	0	-0.052	-0.032	2.101	-1.905	-1.326	1.242	-0.776	-1.046	-0.001
125	A	125	LYS	1	0.715	0.823	4.021	27.065	27.295	-0.001	-0.062	-0.168	0.000
4	A	4	VAL	0	-0.044	-0.025	6.532	2.997	2.997	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.890	0.948	9.023	22.724	22.724	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.043	0.034	10.410	-1.752	-1.752	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.051	-0.027	12.853	1.247	1.247	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.055	0.029	16.076	-0.490	-0.490	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.745	0.838	18.293	15.909	15.909	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.755	-0.853	22.057	-10.698	-10.698	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.013	0.012	23.027	0.142	0.142	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.048	-0.027	26.025	0.276	0.276	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.765	-0.887	28.132	-10.166	-10.166	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.019	-0.015	29.491	0.281	0.281	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.824	0.911	31.788	9.408	9.408	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.012	0.006	33.394	0.258	0.258	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.069	-0.036	32.400	0.233	0.233	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.004	0.002	29.434	-0.272	-0.272	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.006	-0.013	24.659	0.087	0.087	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.017	0.002	20.294	-0.029	-0.029	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.810	-0.897	18.659	-14.901	-14.901	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.003	-0.014	15.686	0.102	0.102	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.791	-0.866	13.107	-18.519	-18.519	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.004	-0.010	7.486	-0.110	-0.110	0.000	0.000	0.000	0.000
25	A	25	HIS	0	-0.025	-0.022	8.225	-1.706	-1.706	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.007	0.007	6.937	3.092	3.092	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.009	-0.004	6.715	-2.166	-2.166	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.005	0.016	9.160	0.818	0.818	0.000	0.000	0.000	0.000
33	A	33	MET	0	-0.033	-0.017	10.784	-0.154	-0.154	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.006	0.003	14.339	0.335	0.335	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.023	0.021	16.884	-0.028	-0.028	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.021	0.009	20.331	-0.018	-0.018	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.023	0.036	22.289	0.412	0.412	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.031	-0.019	25.690	0.012	0.012	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.026	-0.010	28.431	0.011	0.011	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.047	0.040	29.157	0.327	0.327	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.020	-0.018	30.647	-0.246	-0.246	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.068	-0.035	32.312	0.081	0.081	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.061	0.028	34.867	0.092	0.092	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.028	-0.027	34.118	-0.227	-0.227	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.789	0.889	33.673	8.470	8.470	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.831	-0.901	29.540	-10.130	-10.130	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.048	-0.034	25.350	0.095	0.095	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.036	-0.001	27.396	0.122	0.122	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.849	-0.877	26.544	-11.094	-11.094	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.009	0.000	26.295	0.481	0.481	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.748	0.814	28.128	10.319	10.319	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.813	-0.887	30.361	-10.407	-10.407	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.002	0.002	32.674	0.152	0.152	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.847	-0.910	35.737	-8.217	-8.217	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.890	0.921	37.570	7.766	7.766	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.073	-0.040	38.956	0.100	0.100	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.834	0.894	30.980	9.841	9.841	0.000	0.000	0.000	0.000
58	A	58	PHE	0	0.037	0.007	32.453	-0.073	-0.073	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.066	0.039	36.632	-0.057	-0.057	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.001	0.009	37.164	0.140	0.140	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.928	0.962	33.477	8.722	8.722	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.062	0.045	31.505	-0.271	-0.271	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.007	0.004	26.108	0.041	0.041	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.027	-0.037	26.487	-0.498	-0.498	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.891	0.936	26.551	9.393	9.393	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.046	0.036	24.008	-0.378	-0.378	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.000	-0.001	22.166	-0.739	-0.739	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.018	-0.006	21.823	-0.659	-0.659	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.011	0.006	22.211	-0.457	-0.457	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.005	0.000	16.678	-0.735	-0.735	0.000	0.000	0.000	0.000
71	A	71	ASN	0	-0.068	-0.054	17.611	-1.572	-1.572	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.004	0.016	18.980	-0.257	-0.257	0.000	0.000	0.000	0.000
73	A	73	PRO	0	-0.021	-0.005	18.815	-0.902	-0.902	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.021	0.011	15.214	-0.874	-0.874	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.041	0.017	14.207	-1.672	-1.672	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.057	-0.038	13.988	-1.343	-1.343	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.017	0.008	15.097	-0.475	-0.475	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.004	-0.014	10.665	-1.616	-1.616	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.009	-0.001	9.591	-4.145	-4.145	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.046	-0.024	7.695	1.434	1.434	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.900	0.967	6.831	24.641	24.641	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.027	-0.022	7.508	-0.789	-0.789	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.045	0.030	9.969	1.763	1.763	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.020	0.007	10.637	1.878	1.878	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.052	-0.031	7.332	1.491	1.491	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.669	-0.798	10.949	-19.915	-19.915	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.861	0.913	14.249	18.325	18.325	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.039	-0.016	11.293	1.172	1.172	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.047	-0.013	13.512	1.236	1.236	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.007	0.011	17.135	1.081	1.081	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.862	-0.914	18.598	-15.695	-15.695	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.043	-0.008	18.069	0.764	0.764	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.797	-0.892	20.740	-12.317	-12.317	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.025	0.012	23.060	0.641	0.641	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.090	-0.055	25.107	0.661	0.661	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.832	-0.908	25.648	-12.344	-12.344	0.000	0.000	0.000	0.000
101	A	101	ASN	0	0.012	0.010	26.174	-0.504	-0.504	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.824	0.898	20.822	14.178	14.178	0.000	0.000	0.000	0.000
103	A	103	SER	0	0.005	-0.005	25.030	-0.106	-0.106	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.769	0.904	24.495	13.232	13.232	0.000	0.000	0.000	0.000
105	A	105	PHE	0	-0.024	-0.042	20.897	0.107	0.107	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.033	0.018	24.032	0.009	0.009	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.054	0.014	22.289	-0.785	-0.785	0.000	0.000	0.000	0.000
108	A	108	ASN	0	-0.005	-0.014	21.510	-0.675	-0.675	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.003	0.001	20.477	-0.452	-0.452	0.000	0.000	0.000	0.000
110	A	110	ILE	0	0.003	-0.008	17.360	-0.971	-0.971	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.025	0.015	16.560	-1.264	-1.264	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.001	0.012	16.527	-0.805	-0.805	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.039	0.004	12.566	-1.096	-1.096	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.078	-0.052	12.239	-1.857	-1.857	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.041	0.004	12.064	-1.637	-1.637	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.029	0.001	12.242	-0.795	-0.795	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.010	-0.040	7.135	-4.484	-4.484	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.025	0.022	7.534	-3.277	-3.277	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.816	0.902	9.015	17.465	17.465	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.026	0.022	6.449	-0.390	-0.390	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.043	0.025	7.702	0.228	0.228	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.027	0.002	6.343	2.520	2.520	0.000	0.000	0.000	0.000
127	A	127	MET	0	-0.043	0.014	9.090	1.620	1.620	0.000	0.000	0.000	0.000
128	A	128	PRO	0	0.014	0.012	11.017	-1.084	-1.084	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.006	-0.006	11.949	-0.820	-0.820	0.000	0.000	0.000	0.000
130	A	130	TYR	0	0.055	0.009	13.512	-0.396	-0.396	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.908	-0.948	13.788	-18.231	-18.231	0.000	0.000	0.000	0.000
132	A	132	HIS	0	0.035	0.009	7.796	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.034	-0.017	11.853	-0.349	-0.349	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.043	0.031	14.507	0.338	0.338	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.896	-0.941	11.441	-24.199	-24.199	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.059	-0.026	9.982	0.107	0.107	0.000	0.000	0.000	0.000
137	A	137	ASN	0	-0.056	-0.034	13.727	0.649	0.649	0.000	0.000	0.000	0.000
138	A	138	GLY	0	-0.007	0.006	16.601	0.922	0.922	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.065	-0.019	18.333	0.850	0.850	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.053	0.022	16.525	0.167	0.167	0.000	0.000	0.000	0.000
141	A	141	GLY	0	-0.018	-0.018	18.304	0.727	0.727	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.868	0.944	20.437	12.941	12.941	0.000	0.000	0.000	0.000
143	A	143	TYR	0	0.036	0.015	18.039	-0.686	-0.686	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.015	-0.007	23.654	0.294	0.294	0.000	0.000	0.000	0.000
145	A	145	MET	0	-0.032	-0.013	25.006	-0.576	-0.576	0.000	0.000	0.000	0.000
146	A	146	PRO	0	-0.027	-0.003	26.136	0.347	0.347	0.000	0.000	0.000	0.000
147	A	147	VAL	0	0.030	0.002	28.986	0.133	0.133	0.000	0.000	0.000	0.000
148	A	148	PRO	0	-0.065	-0.026	31.658	-0.113	-0.113	0.000	0.000	0.000	0.000
149	A	149	MET	0	-0.012	-0.001	32.814	0.336	0.336	0.000	0.000	0.000	0.000
150	A	150	MET	0	-0.064	-0.028	34.002	-0.127	-0.127	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.002	-0.016	36.052	0.339	0.339	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.030	-0.016	38.053	0.003	0.003	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.026	-0.016	41.514	0.149	0.149	0.000	0.000	0.000	0.000
154	A	154	ASN	0	-0.011	-0.006	40.572	-0.237	-0.237	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.032	0.010	43.830	0.187	0.187	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.064	0.035	44.651	-0.183	-0.183	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.887	-0.942	42.949	-6.847	-6.847	0.000	0.000	0.000	0.000
158	A	158	HIS	1	0.758	0.890	37.488	7.797	7.797	0.000	0.000	0.000	0.000
159	A	159	ALA	0	-0.075	-0.036	42.862	-0.051	-0.051	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.922	-0.950	46.225	-6.164	-6.164	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.076	-0.051	48.054	0.118	0.118	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.010	0.003	51.647	-0.054	-0.054	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.067	-0.027	48.054	0.066	0.066	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.728	-0.857	49.195	-6.170	-6.170	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.040	-0.022	44.491	-0.112	-0.112	0.000	0.000	0.000	0.000
166	A	166	GLN	0	0.000	0.011	39.146	0.107	0.107	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.819	-0.916	36.809	-8.580	-8.580	0.000	0.000	0.000	0.000
168	A	168	PHE	0	0.036	0.013	41.663	0.016	0.016	0.000	0.000	0.000	0.000
169	A	169	MET	0	-0.015	-0.017	36.886	-0.229	-0.229	0.000	0.000	0.000	0.000
170	A	170	ILE	0	0.003	0.005	39.076	0.173	0.173	0.000	0.000	0.000	0.000
171	A	171	GLN	0	0.086	0.042	36.592	-0.069	-0.069	0.000	0.000	0.000	0.000
172	A	172	PRO	0	0.010	0.010	36.384	0.201	0.201	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.006	0.002	37.899	-0.187	-0.187	0.000	0.000	0.000	0.000
174	A	174	GLY	0	-0.013	-0.003	39.062	-0.036	-0.036	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.033	-0.003	36.861	0.053	0.053	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.867	0.913	36.841	7.996	7.996	0.000	0.000	0.000	0.000
177	A	177	THR	0	0.005	0.011	32.559	-0.156	-0.156	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.048	0.011	28.374	0.258	0.258	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.931	0.968	31.275	9.329	9.329	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.917	-0.952	32.757	-7.754	-7.754	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.045	0.017	33.845	0.208	0.208	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.018	-0.017	30.079	0.164	0.164	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.803	0.899	34.705	7.782	7.782	0.000	0.000	0.000	0.000
184	A	184	MET	0	-0.007	0.005	37.828	0.115	0.115	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.058	0.024	37.680	0.181	0.181	0.000	0.000	0.000	0.000
186	A	186	SER	0	-0.014	-0.011	37.766	0.182	0.182	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.806	-0.869	39.464	-7.223	-7.223	0.000	0.000	0.000	0.000
188	A	188	VAL	0	0.048	0.018	42.357	0.188	0.188	0.000	0.000	0.000	0.000
189	A	189	PHE	0	0.017	0.021	40.497	0.154	0.154	0.000	0.000	0.000	0.000
190	A	190	HIS	0	-0.038	-0.034	40.059	0.161	0.161	0.000	0.000	0.000	0.000
191	A	191	HIS	0	0.008	0.004	44.713	0.235	0.235	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.027	0.021	44.674	0.168	0.168	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.005	0.005	45.855	0.128	0.128	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.877	0.939	47.734	6.536	6.536	0.000	0.000	0.000	0.000
195	A	195	VAL	0	0.043	0.021	50.781	0.135	0.135	0.000	0.000	0.000	0.000
196	A	196	LEU	0	0.017	0.007	47.676	0.126	0.126	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.884	0.931	47.912	6.562	6.562	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.031	-0.012	53.283	0.109	0.109	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.873	0.946	53.751	5.859	5.859	0.000	0.000	0.000	0.000
200	A	200	GLY	0	-0.013	0.007	56.246	0.056	0.056	0.000	0.000	0.000	0.000
201	A	201	MET	0	-0.058	-0.016	52.005	-0.060	-0.060	0.000	0.000	0.000	0.000
202	A	202	ASN	0	0.010	-0.004	48.575	-0.142	-0.142	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.016	-0.002	47.105	-0.048	-0.048	0.000	0.000	0.000	0.000
204	A	204	ALA	0	-0.009	0.005	44.667	-0.114	-0.114	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.033	-0.019	39.279	0.045	0.045	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.071	0.042	40.203	0.013	0.013	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.831	-0.909	35.316	-8.677	-8.677	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.841	-0.933	34.506	-8.773	-8.773	0.000	0.000	0.000	0.000
209	A	209	GLY	0	-0.002	-0.006	35.590	-0.093	-0.093	0.000	0.000	0.000	0.000
210	A	210	GLY	0	0.049	0.036	37.313	0.100	0.100	0.000	0.000	0.000	0.000
211	A	211	TYR	0	-0.068	-0.041	40.245	0.031	0.031	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.050	0.028	43.870	-0.058	-0.058	0.000	0.000	0.000	0.000
213	A	213	PRO	0	0.002	0.007	45.929	0.103	0.103	0.000	0.000	0.000	0.000
214	A	214	ASN	0	0.024	0.008	49.572	-0.105	-0.105	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.030	-0.017	49.459	0.122	0.122	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.026	0.001	53.331	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	217	SER	0	0.038	0.019	54.410	0.060	0.060	0.000	0.000	0.000	0.000
218	A	218	ASN	0	-0.015	-0.042	50.096	-0.203	-0.203	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.010	0.007	51.096	-0.085	-0.085	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.862	-0.936	53.597	-5.734	-5.734	0.000	0.000	0.000	0.000
221	A	221	ALA	0	0.026	0.015	48.139	-0.030	-0.030	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.005	0.004	47.334	-0.084	-0.084	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.022	0.023	49.764	-0.029	-0.029	0.000	0.000	0.000	0.000
224	A	224	VAL	0	-0.032	-0.030	50.054	0.025	0.025	0.000	0.000	0.000	0.000
225	A	225	ILE	0	0.012	0.012	45.004	-0.061	-0.061	0.000	0.000	0.000	0.000
226	A	226	ALA	0	0.009	0.008	47.857	-0.065	-0.065	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.929	-0.961	49.955	-5.787	-5.787	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.040	-0.019	47.134	0.008	0.008	0.000	0.000	0.000	0.000
229	A	229	VAL	0	-0.041	-0.028	45.010	-0.094	-0.094	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.927	0.970	47.430	5.848	5.848	0.000	0.000	0.000	0.000
231	A	231	ALA	0	-0.021	-0.012	50.224	0.041	0.041	0.000	0.000	0.000	0.000
232	A	232	ALA	0	-0.072	-0.046	45.543	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	233	GLY	0	-0.027	-0.001	47.222	-0.077	-0.077	0.000	0.000	0.000	0.000
234	A	234	TYR	0	-0.089	-0.062	43.191	-0.051	-0.051	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.847	-0.933	47.586	-5.961	-5.961	0.000	0.000	0.000	0.000
236	A	236	LEU	0	0.010	-0.004	46.489	-0.157	-0.157	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.001	-0.007	46.190	0.110	0.110	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.792	0.884	45.740	6.634	6.634	0.000	0.000	0.000	0.000
239	A	239	ASP	-1	-0.808	-0.890	43.650	-7.033	-7.033	0.000	0.000	0.000	0.000
240	A	240	ILE	0	0.000	-0.006	41.728	-0.223	-0.223	0.000	0.000	0.000	0.000
241	A	241	THR	0	-0.010	0.007	40.769	0.206	0.206	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.007	-0.012	41.952	-0.120	-0.120	0.000	0.000	0.000	0.000
243	A	243	ALA	0	0.010	0.000	39.155	-0.036	-0.036	0.000	0.000	0.000	0.000
244	A	244	MET	0	-0.035	-0.010	41.135	0.124	0.124	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.817	-0.893	38.667	-8.156	-8.156	0.000	0.000	0.000	0.000
246	A	246	CYS	0	-0.040	-0.036	40.652	0.228	0.228	0.000	0.000	0.000	0.000
247	A	247	ALA	0	0.037	0.023	41.008	0.136	0.136	0.000	0.000	0.000	0.000
248	A	248	ALA	0	-0.008	0.007	42.024	0.102	0.102	0.000	0.000	0.000	0.000
249	A	249	SER	0	0.006	0.003	41.253	0.188	0.188	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.936	-0.965	41.896	-7.324	-7.324	0.000	0.000	0.000	0.000
251	A	251	PHE	0	-0.059	-0.016	45.588	0.169	0.169	0.000	0.000	0.000	0.000
252	A	252	TYR	0	-0.027	0.003	47.071	0.235	0.235	0.000	0.000	0.000	0.000
253	A	253	LYS	1	0.856	0.896	49.217	5.824	5.824	0.000	0.000	0.000	0.000
254	A	254	ASP	-1	-0.913	-0.942	52.203	-5.725	-5.725	0.000	0.000	0.000	0.000
255	A	255	GLY	0	0.009	0.013	52.208	0.102	0.102	0.000	0.000	0.000	0.000
256	A	256	LYS	1	0.752	0.857	53.204	5.573	5.573	0.000	0.000	0.000	0.000
257	A	257	TYR	0	0.003	-0.013	46.995	-0.100	-0.100	0.000	0.000	0.000	0.000
258	A	258	VAL	0	-0.055	-0.040	51.942	0.144	0.144	0.000	0.000	0.000	0.000
259	A	259	LEU	0	0.019	0.031	50.626	-0.061	-0.061	0.000	0.000	0.000	0.000
260	A	260	ALA	0	-0.010	-0.007	53.339	0.143	0.143	0.000	0.000	0.000	0.000
261	A	261	GLY	0	-0.014	-0.020	53.718	0.124	0.124	0.000	0.000	0.000	0.000
262	A	262	GLU	-1	-0.897	-0.936	53.999	-5.746	-5.746	0.000	0.000	0.000	0.000
263	A	263	GLY	0	-0.039	-0.022	56.662	0.076	0.076	0.000	0.000	0.000	0.000
264	A	264	ASN	0	-0.046	-0.028	57.331	0.013	0.013	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.919	0.986	57.827	5.471	5.471	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.041	0.025	56.185	-0.110	-0.110	0.000	0.000	0.000	0.000
267	A	267	PHE	0	-0.009	-0.011	53.819	0.140	0.140	0.000	0.000	0.000	0.000
268	A	268	THR	0	-0.022	-0.039	54.375	-0.046	-0.046	0.000	0.000	0.000	0.000
269	A	269	SER	0	0.071	0.003	49.810	0.019	0.019	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.872	-0.903	51.070	-6.027	-6.027	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.892	-0.942	53.505	-5.481	-5.481	0.000	0.000	0.000	0.000
272	A	272	PHE	0	0.010	0.005	47.198	0.043	0.043	0.000	0.000	0.000	0.000
273	A	273	THR	0	0.035	0.014	49.376	-0.129	-0.129	0.000	0.000	0.000	0.000
274	A	274	HIS	0	-0.012	-0.008	50.646	-0.019	-0.019	0.000	0.000	0.000	0.000
275	A	275	PHE	0	-0.031	0.000	50.721	0.045	0.045	0.000	0.000	0.000	0.000
276	A	276	LEU	0	0.023	0.010	46.345	-0.018	-0.018	0.000	0.000	0.000	0.000
277	A	277	GLU	-1	-0.847	-0.902	49.705	-6.005	-6.005	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.889	-0.931	51.164	-5.676	-5.676	0.000	0.000	0.000	0.000
279	A	279	LEU	0	0.026	0.014	49.901	0.015	0.015	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.081	-0.058	46.914	-0.060	-0.060	0.000	0.000	0.000	0.000
281	A	281	LYS	1	0.775	0.893	49.736	5.865	5.865	0.000	0.000	0.000	0.000
282	A	282	GLN	0	-0.054	-0.030	53.207	0.050	0.050	0.000	0.000	0.000	0.000
283	A	283	TYR	0	0.028	0.012	49.204	0.024	0.024	0.000	0.000	0.000	0.000
284	A	284	PRO	0	-0.002	0.016	46.798	-0.052	-0.052	0.000	0.000	0.000	0.000
285	A	285	ILE	0	-0.015	-0.016	44.105	-0.181	-0.181	0.000	0.000	0.000	0.000
286	A	286	VAL	0	-0.017	-0.015	40.616	0.079	0.079	0.000	0.000	0.000	0.000
287	A	287	SER	0	-0.003	0.001	38.115	-0.221	-0.221	0.000	0.000	0.000	0.000
288	A	288	ILE	0	-0.015	-0.010	40.502	0.088	0.088	0.000	0.000	0.000	0.000
289	A	289	GLU	-1	-0.796	-0.888	35.649	-8.921	-8.921	0.000	0.000	0.000	0.000
290	A	290	ASP	-1	-0.684	-0.854	38.058	-8.234	-8.234	0.000	0.000	0.000	0.000
291	A	291	GLY	0	0.005	-0.009	40.555	0.150	0.150	0.000	0.000	0.000	0.000
292	A	292	LEU	0	-0.058	-0.024	43.417	0.246	0.246	0.000	0.000	0.000	0.000
293	A	293	ASP	-1	-0.730	-0.865	42.983	-7.421	-7.421	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.895	-0.933	39.084	-8.045	-8.045	0.000	0.000	0.000	0.000
295	A	295	SER	0	-0.031	-0.035	41.062	-0.028	-0.028	0.000	0.000	0.000	0.000
296	A	296	ASP	-1	-0.768	-0.829	43.657	-6.527	-6.527	0.000	0.000	0.000	0.000
297	A	297	TRP	0	-0.018	-0.024	37.691	-0.040	-0.040	0.000	0.000	0.000	0.000
298	A	298	ASP	-1	-0.917	-0.954	44.615	-6.599	-6.599	0.000	0.000	0.000	0.000
299	A	299	GLY	0	0.024	0.006	48.123	0.070	0.070	0.000	0.000	0.000	0.000
300	A	300	PHE	0	0.019	-0.001	41.633	0.018	0.018	0.000	0.000	0.000	0.000
301	A	301	ALA	0	0.021	0.035	44.951	-0.051	-0.051	0.000	0.000	0.000	0.000
302	A	302	TYR	0	-0.117	-0.078	46.159	0.089	0.089	0.000	0.000	0.000	0.000
303	A	303	GLN	0	0.011	-0.021	44.767	-0.115	-0.115	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.014	-0.036	42.210	-0.063	-0.063	0.000	0.000	0.000	0.000
305	A	305	LYS	1	0.885	0.947	45.014	6.413	6.413	0.000	0.000	0.000	0.000
306	A	306	VAL	0	-0.030	0.006	48.151	0.093	0.093	0.000	0.000	0.000	0.000
307	A	307	LEU	0	-0.024	-0.020	45.706	0.049	0.049	0.000	0.000	0.000	0.000
308	A	308	GLY	0	0.016	0.015	43.262	-0.077	-0.077	0.000	0.000	0.000	0.000
309	A	309	ASP	-1	-0.910	-0.948	42.724	-7.098	-7.098	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.815	0.903	44.357	6.485	6.485	0.000	0.000	0.000	0.000
311	A	311	ILE	0	-0.061	-0.021	42.597	0.007	0.007	0.000	0.000	0.000	0.000
312	A	312	GLN	0	0.054	0.052	35.409	-0.214	-0.214	0.000	0.000	0.000	0.000
313	A	313	LEU	0	-0.003	0.006	39.674	0.048	0.048	0.000	0.000	0.000	0.000
314	A	314	VAL	0	-0.023	-0.023	34.185	-0.183	-0.183	0.000	0.000	0.000	0.000
315	A	315	GLY	0	0.065	0.029	35.732	0.214	0.214	0.000	0.000	0.000	0.000
316	A	316	ASP	-1	-0.812	-0.911	33.023	-9.800	-9.800	0.000	0.000	0.000	0.000
317	A	317	ASP	-1	-0.831	-0.914	34.133	-8.581	-8.581	0.000	0.000	0.000	0.000
318	A	318	LEU	0	-0.003	0.017	36.344	-0.076	-0.076	0.000	0.000	0.000	0.000
319	A	319	PHE	0	-0.021	-0.031	32.367	-0.068	-0.068	0.000	0.000	0.000	0.000
320	A	320	VAL	0	-0.003	0.003	31.352	-0.328	-0.328	0.000	0.000	0.000	0.000
321	A	321	THR	0	-0.033	-0.014	25.356	-0.414	-0.414	0.000	0.000	0.000	0.000
322	A	322	ASN	0	-0.015	-0.013	26.991	-0.663	-0.663	0.000	0.000	0.000	0.000
323	A	323	THR	0	0.021	-0.005	25.516	0.403	0.403	0.000	0.000	0.000	0.000
324	A	324	LYS	1	0.840	0.910	27.085	11.698	11.698	0.000	0.000	0.000	0.000
325	A	325	ILE	0	0.029	0.030	31.443	0.227	0.227	0.000	0.000	0.000	0.000
326	A	326	LEU	0	0.023	0.013	29.416	0.190	0.190	0.000	0.000	0.000	0.000
327	A	327	LYS	1	0.930	0.965	31.758	9.755	9.755	0.000	0.000	0.000	0.000
328	A	328	GLU	-1	-0.870	-0.915	33.594	-7.922	-7.922	0.000	0.000	0.000	0.000
329	A	329	GLY	0	0.055	0.014	36.261	0.256	0.256	0.000	0.000	0.000	0.000
330	A	330	ILE	0	-0.034	-0.011	32.590	0.185	0.185	0.000	0.000	0.000	0.000
331	A	331	GLU	-1	-0.981	-1.003	36.211	-8.498	-8.498	0.000	0.000	0.000	0.000
332	A	332	LYS	1	0.809	0.895	39.258	7.844	7.844	0.000	0.000	0.000	0.000
333	A	333	GLY	0	-0.027	0.006	40.796	0.193	0.193	0.000	0.000	0.000	0.000
334	A	334	ILE	0	-0.037	-0.004	39.372	0.164	0.164	0.000	0.000	0.000	0.000
335	A	335	ALA	0	0.042	0.024	38.055	-0.277	-0.277	0.000	0.000	0.000	0.000
336	A	336	ASN	0	-0.085	-0.054	37.723	-0.127	-0.127	0.000	0.000	0.000	0.000
337	A	337	SER	0	-0.007	-0.016	33.774	-0.190	-0.190	0.000	0.000	0.000	0.000
338	A	338	ILE	0	0.006	0.010	29.492	0.105	0.105	0.000	0.000	0.000	0.000
339	A	339	LEU	0	-0.018	0.004	30.365	-0.286	-0.286	0.000	0.000	0.000	0.000
340	A	340	ILE	0	-0.051	-0.027	24.231	-0.230	-0.230	0.000	0.000	0.000	0.000
341	A	341	LYS	1	0.832	0.898	26.146	9.427	9.427	0.000	0.000	0.000	0.000
342	A	342	PHE	0	0.052	0.009	19.261	-0.045	-0.045	0.000	0.000	0.000	0.000
343	A	343	ASN	0	-0.036	-0.024	22.301	-0.244	-0.244	0.000	0.000	0.000	0.000
344	A	344	GLN	0	0.022	0.008	24.002	-0.065	-0.065	0.000	0.000	0.000	0.000
345	A	345	ILE	0	0.008	0.026	21.873	0.189	0.189	0.000	0.000	0.000	0.000
346	A	346	GLY	0	0.021	-0.004	21.606	-0.126	-0.126	0.000	0.000	0.000	0.000
347	A	347	SER	0	-0.060	-0.071	16.589	-0.909	-0.909	0.000	0.000	0.000	0.000
348	A	348	LEU	0	0.019	0.025	12.791	0.818	0.818	0.000	0.000	0.000	0.000
349	A	349	THR	0	-0.009	-0.038	14.293	0.393	0.393	0.000	0.000	0.000	0.000
350	A	350	GLU	-1	-0.804	-0.856	16.528	-14.236	-14.236	0.000	0.000	0.000	0.000
351	A	351	THR	0	-0.003	-0.016	19.325	0.981	0.981	0.000	0.000	0.000	0.000
352	A	352	LEU	0	-0.021	-0.009	15.345	0.585	0.585	0.000	0.000	0.000	0.000
353	A	353	ALA	0	-0.014	-0.001	19.891	0.616	0.616	0.000	0.000	0.000	0.000
354	A	354	ALA	0	0.011	0.005	22.254	0.604	0.604	0.000	0.000	0.000	0.000
355	A	355	ILE	0	0.005	-0.003	21.491	0.522	0.522	0.000	0.000	0.000	0.000
356	A	356	LYS	1	0.804	0.890	22.613	12.844	12.844	0.000	0.000	0.000	0.000
357	A	357	MET	0	-0.024	-0.001	25.017	0.441	0.441	0.000	0.000	0.000	0.000
358	A	358	ALA	0	0.024	0.016	27.882	0.403	0.403	0.000	0.000	0.000	0.000
359	A	359	LYS	1	0.881	0.938	24.444	12.497	12.497	0.000	0.000	0.000	0.000
360	A	360	ASP	-1	-0.864	-0.913	27.536	-11.372	-11.372	0.000	0.000	0.000	0.000
361	A	361	ALA	0	-0.017	0.001	30.355	0.297	0.297	0.000	0.000	0.000	0.000
362	A	362	GLY	0	-0.025	-0.011	32.644	0.326	0.326	0.000	0.000	0.000	0.000
363	A	363	TYR	0	-0.030	-0.018	32.655	0.236	0.236	0.000	0.000	0.000	0.000
364	A	364	THR	0	-0.034	-0.025	31.531	-0.311	-0.311	0.000	0.000	0.000	0.000
365	A	365	ALA	0	0.013	0.001	27.123	0.020	0.020	0.000	0.000	0.000	0.000
366	A	366	VAL	0	-0.007	0.009	28.610	-0.184	-0.184	0.000	0.000	0.000	0.000
367	A	367	ILE	0	-0.002	-0.007	23.449	-0.139	-0.139	0.000	0.000	0.000	0.000
368	A	368	SER	0	-0.003	-0.019	26.467	0.449	0.449	0.000	0.000	0.000	0.000
369	A	369	HIS	0	0.009	0.022	26.495	-0.538	-0.538	0.000	0.000	0.000	0.000
370	A	370	ARG	1	0.849	0.936	27.509	10.712	10.712	0.000	0.000	0.000	0.000
371	A	371	SER	0	0.050	0.022	29.967	-0.020	-0.020	0.000	0.000	0.000	0.000
372	A	372	GLY	0	-0.013	0.008	31.160	0.118	0.118	0.000	0.000	0.000	0.000
373	A	373	GLU	-1	-0.805	-0.914	26.127	-12.144	-12.144	0.000	0.000	0.000	0.000
374	A	374	THR	0	0.031	0.009	23.825	-0.046	-0.046	0.000	0.000	0.000	0.000
375	A	375	GLU	-1	-0.885	-0.959	23.801	-11.864	-11.864	0.000	0.000	0.000	0.000
376	A	376	ASP	-1	-0.784	-0.845	18.706	-16.183	-16.183	0.000	0.000	0.000	0.000
377	A	377	ALA	0	0.043	0.004	20.731	0.565	0.565	0.000	0.000	0.000	0.000
378	A	378	THR	0	-0.060	-0.073	16.445	-0.326	-0.326	0.000	0.000	0.000	0.000
379	A	379	ILE	0	0.008	0.003	19.291	-0.373	-0.373	0.000	0.000	0.000	0.000
380	A	380	ALA	0	0.013	0.013	22.056	0.294	0.294	0.000	0.000	0.000	0.000
381	A	381	ASP	-1	-0.795	-0.911	16.974	-16.395	-16.395	0.000	0.000	0.000	0.000
382	A	382	LEU	0	0.013	0.012	18.500	-0.323	-0.323	0.000	0.000	0.000	0.000
383	A	383	ALA	0	0.021	0.023	19.618	0.127	0.127	0.000	0.000	0.000	0.000
384	A	384	VAL	0	-0.010	0.002	21.386	0.220	0.220	0.000	0.000	0.000	0.000
385	A	385	GLY	0	0.016	-0.001	18.219	0.117	0.117	0.000	0.000	0.000	0.000
386	A	386	THR	0	-0.042	-0.031	19.077	-0.164	-0.164	0.000	0.000	0.000	0.000
387	A	387	ALA	0	-0.003	-0.012	21.072	0.463	0.463	0.000	0.000	0.000	0.000
388	A	388	ALA	0	-0.031	-0.002	24.349	0.355	0.355	0.000	0.000	0.000	0.000
389	A	389	GLY	0	0.055	0.047	26.050	0.357	0.357	0.000	0.000	0.000	0.000
390	A	390	GLN	0	-0.046	-0.040	28.823	0.497	0.497	0.000	0.000	0.000	0.000
391	A	391	ILE	0	-0.038	-0.010	25.826	-0.405	-0.405	0.000	0.000	0.000	0.000
392	A	392	LYS	1	0.828	0.914	29.259	9.194	9.194	0.000	0.000	0.000	0.000
393	A	393	THR	0	0.002	-0.022	28.300	-0.401	-0.401	0.000	0.000	0.000	0.000
394	A	394	GLY	0	0.038	0.027	30.311	-0.030	-0.030	0.000	0.000	0.000	0.000
395	A	395	SER	0	-0.013	-0.006	33.751	0.032	0.032	0.000	0.000	0.000	0.000
396	A	396	MET	0	-0.070	-0.017	33.357	-0.354	-0.354	0.000	0.000	0.000	0.000
397	A	397	SER	0	-0.055	-0.044	35.596	0.117	0.117	0.000	0.000	0.000	0.000
398	A	398	ARG	1	0.889	0.928	33.935	8.717	8.717	0.000	0.000	0.000	0.000
399	A	399	SER	0	0.014	0.001	29.546	-0.089	-0.089	0.000	0.000	0.000	0.000
400	A	400	ASP	-1	-0.783	-0.858	28.573	-9.870	-9.870	0.000	0.000	0.000	0.000
401	A	401	ARG	1	0.818	0.909	28.626	9.396	9.396	0.000	0.000	0.000	0.000
402	A	402	VAL	0	0.012	-0.012	29.015	-0.329	-0.329	0.000	0.000	0.000	0.000
403	A	403	ALA	0	-0.023	-0.001	25.088	-0.128	-0.128	0.000	0.000	0.000	0.000
404	A	404	LYS	1	0.805	0.898	24.517	11.392	11.392	0.000	0.000	0.000	0.000
405	A	405	TYR	0	0.028	-0.011	25.919	-0.285	-0.285	0.000	0.000	0.000	0.000
406	A	406	ASN	0	0.001	-0.024	27.306	0.128	0.128	0.000	0.000	0.000	0.000
407	A	407	GLN	0	-0.055	-0.019	19.015	0.322	0.322	0.000	0.000	0.000	0.000
408	A	408	LEU	0	0.014	-0.005	23.673	-0.252	-0.252	0.000	0.000	0.000	0.000
409	A	409	ILE	0	-0.018	-0.009	25.544	0.093	0.093	0.000	0.000	0.000	0.000
410	A	410	ARG	1	0.940	0.965	22.323	12.733	12.733	0.000	0.000	0.000	0.000
411	A	411	ILE	0	-0.016	0.002	20.398	-0.249	-0.249	0.000	0.000	0.000	0.000
412	A	412	GLU	-1	-0.718	-0.866	22.718	-10.129	-10.129	0.000	0.000	0.000	0.000
413	A	413	GLU	-1	-1.021	-1.003	25.152	-11.165	-11.165	0.000	0.000	0.000	0.000
414	A	414	ALA	0	-0.016	-0.001	20.470	0.047	0.047	0.000	0.000	0.000	0.000
415	A	415	LEU	0	-0.091	-0.043	20.220	-0.278	-0.278	0.000	0.000	0.000	0.000
416	A	416	GLY	0	0.049	0.022	23.481	0.137	0.137	0.000	0.000	0.000	0.000
417	A	417	GLU	-1	-0.939	-0.978	27.125	-10.941	-10.941	0.000	0.000	0.000	0.000
418	A	418	LYS	1	0.860	0.939	20.834	13.422	13.422	0.000	0.000	0.000	0.000
419	A	419	ALA	0	0.003	-0.001	24.541	-0.381	-0.381	0.000	0.000	0.000	0.000
420	A	420	PRO	0	0.007	0.012	26.531	0.269	0.269	0.000	0.000	0.000	0.000
421	A	421	TYR	0	-0.011	-0.006	29.750	-0.278	-0.278	0.000	0.000	0.000	0.000
422	A	422	ASN	0	-0.050	-0.046	30.891	0.467	0.467	0.000	0.000	0.000	0.000
423	A	423	GLY	0	-0.003	0.007	34.011	0.289	0.289	0.000	0.000	0.000	0.000
424	A	424	ARG	1	0.856	0.896	36.052	7.108	7.108	0.000	0.000	0.000	0.000
425	A	425	LYS	1	0.925	0.977	35.679	8.328	8.328	0.000	0.000	0.000	0.000
426	A	426	GLU	-1	-0.794	-0.880	30.643	-10.232	-10.232	0.000	0.000	0.000	0.000
427	A	427	ILE	0	-0.103	-0.037	33.997	-0.171	-0.171	0.000	0.000	0.000	0.000
428	A	428	LYS	1	0.904	0.934	36.396	8.612	8.612	0.000	0.000	0.000	0.000
429	A	429	GLY	0	0.056	0.029	37.923	0.122	0.122	0.000	0.000	0.000	0.000
430	A	430	GLN	0	-0.056	-0.022	39.814	0.310	0.310	0.000	0.000	0.000	0.000
431	A	431	ALA	-1	-0.901	-0.953	39.996	-7.884	-7.884	0.000	0.000	0.000	0.000

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