FMO DATABASE

FMODB ID: 1YKMZ

Calculation Name: 6AJC-F-Xray547

Preferred Name:

Target Type:

Ligand Name: nadp nicotinamide-adenine-dinucleotide phosphate | isocitric acid | calcium ion

Ligand 3-letter code: NAP | ICT | CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6AJC

Chain ID: F

ChEMBL ID:

UniProt ID: Q4E4L7

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	413
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7385751.255133
FMO2-HF: Nuclear repulsion	7219335.346056
FMO2-HF: Total energy	-166415.909077
FMO2-MP2: Total energy	-166893.754368

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.
-47.888	-44.927	5.313	-3.817	-4.457	-0.042

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 : 0.788 / q_NPA : 0.889

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	LYS	1	0.927	0.958	3.842	33.395	35.010	-0.025	-0.812	-0.778	-0.004
32	A	32	PHE	0	0.051	0.010	3.101	-2.712	-2.160	0.034	-0.196	-0.390	-0.001
33	A	33	PRO	0	-0.076	-0.032	2.183	-23.600	-22.807	5.288	-3.168	-2.913	-0.033
34	A	34	PHE	0	-0.015	-0.003	3.176	-1.963	-1.994	0.017	0.379	-0.365	-0.004
36	A	36	ASP	-1	-0.805	-0.898	4.611	-62.210	-62.178	-0.001	-0.020	-0.011	0.000
4	A	4	ILE	0	-0.050	0.005	7.289	4.319	4.319	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.894	0.944	7.831	30.752	30.752	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.028	-0.021	10.140	2.595	2.595	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.029	-0.001	11.924	-1.128	-1.128	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.023	0.008	14.684	0.308	0.308	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.019	-0.014	13.664	-1.703	-1.703	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.003	0.000	12.926	1.305	1.305	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.009	0.006	14.339	-0.931	-0.931	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.751	-0.860	12.551	-23.232	-23.232	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.002	0.003	15.905	0.467	0.467	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.755	-0.863	15.916	-18.944	-18.944	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.032	-0.002	18.172	0.891	0.891	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.768	-0.867	21.082	-12.695	-12.695	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.773	-0.831	22.482	-11.247	-11.247	0.000	0.000	0.000	0.000
18	A	18	MET	0	0.006	0.013	21.251	-0.508	-0.508	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.003	0.002	20.190	-0.415	-0.415	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.864	0.920	17.870	15.050	15.050	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.030	-0.011	16.576	-1.207	-1.207	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.008	-0.004	15.744	-1.127	-1.127	0.000	0.000	0.000	0.000
23	A	23	TRP	0	-0.004	-0.021	14.573	-1.199	-1.199	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.879	0.931	11.264	22.135	22.135	0.000	0.000	0.000	0.000
25	A	25	MET	0	-0.018	-0.001	10.675	-1.602	-1.602	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.006	0.002	10.578	-1.593	-1.593	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.821	0.907	8.404	22.347	22.347	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.831	-0.919	6.272	-35.053	-35.053	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.869	-0.921	5.820	-27.684	-27.684	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.030	-0.024	8.323	0.360	0.360	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.024	0.001	7.589	0.520	0.520	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.024	-0.009	5.557	3.011	3.011	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.012	-0.012	6.052	6.847	6.847	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.003	0.012	7.894	-2.157	-2.157	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.002	-0.009	9.125	1.779	1.779	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.816	-0.873	11.699	-15.991	-15.991	0.000	0.000	0.000	0.000
41	A	41	TYR	0	-0.108	-0.075	13.485	0.591	0.591	0.000	0.000	0.000	0.000
42	A	42	TYR	0	-0.021	-0.037	15.492	0.940	0.940	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.830	-0.901	18.828	-15.551	-15.551	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.016	0.014	19.951	0.822	0.822	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.045	0.024	22.173	0.493	0.493	0.000	0.000	0.000	0.000
46	A	46	MET	0	-0.063	-0.030	23.569	0.272	0.272	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.873	-0.947	25.888	-12.017	-12.017	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.056	-0.037	22.780	0.452	0.452	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.840	0.929	25.465	11.825	11.825	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.775	-0.859	27.696	-9.337	-9.337	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.957	0.978	25.644	12.251	12.251	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.067	-0.056	25.790	0.116	0.116	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.841	-0.910	29.150	-9.302	-9.302	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.876	-0.932	29.417	-10.502	-10.502	0.000	0.000	0.000	0.000
55	A	55	GLN	0	-0.036	-0.019	28.629	0.100	0.100	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.001	0.000	22.938	-0.231	-0.231	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.032	-0.053	24.538	-0.697	-0.697	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.038	-0.018	26.519	-0.058	-0.058	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.857	-0.919	24.670	-11.816	-11.816	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.018	0.010	22.209	-0.294	-0.294	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.014	-0.005	23.225	-0.296	-0.296	0.000	0.000	0.000	0.000
62	A	62	HIS	0	0.009	-0.005	25.906	-0.030	-0.030	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.006	0.011	20.813	-0.023	-0.023	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.003	-0.009	21.233	-0.378	-0.378	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.889	0.948	22.735	10.328	10.328	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.879	0.962	21.652	14.361	14.361	0.000	0.000	0.000	0.000
67	A	67	HIS	0	-0.050	-0.045	18.965	0.044	0.044	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.028	0.027	20.573	-0.531	-0.531	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.032	-0.030	17.712	0.176	0.176	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.016	0.023	18.863	-0.594	-0.594	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.044	-0.016	14.497	0.237	0.237	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.839	0.916	17.877	12.769	12.769	0.000	0.000	0.000	0.000
73	A	73	CYS	0	-0.006	0.020	18.051	0.476	0.476	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.040	0.022	19.830	0.624	0.624	0.000	0.000	0.000	0.000
75	A	75	THR	0	0.016	-0.003	23.005	-0.373	-0.373	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.077	-0.033	25.508	0.383	0.383	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.033	0.007	28.835	-0.097	-0.097	0.000	0.000	0.000	0.000
78	A	78	PRO	0	-0.044	-0.015	31.900	0.087	0.087	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.770	-0.877	34.276	-8.501	-8.501	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.809	-0.944	37.503	-7.765	-7.765	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.095	-0.034	38.097	0.029	0.029	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.780	0.852	29.711	10.008	10.008	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.021	0.009	34.486	-0.205	-0.205	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.916	0.958	36.759	7.535	7.535	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.827	-0.875	31.472	-10.043	-10.043	0.000	0.000	0.000	0.000
86	A	86	PHE	0	-0.040	-0.037	27.644	-0.150	-0.150	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.077	-0.028	32.854	0.112	0.112	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.025	0.006	31.834	-0.027	-0.027	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.797	0.878	32.906	9.874	9.874	0.000	0.000	0.000	0.000
90	A	90	GLN	0	-0.025	-0.019	36.392	0.297	0.297	0.000	0.000	0.000	0.000
91	A	91	MET	0	-0.019	0.009	36.189	-0.251	-0.251	0.000	0.000	0.000	0.000
92	A	92	TRP	0	-0.023	-0.014	32.862	0.104	0.104	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.994	0.986	34.460	8.314	8.314	0.000	0.000	0.000	0.000
94	A	94	SER	0	0.002	0.003	31.393	-0.340	-0.340	0.000	0.000	0.000	0.000
95	A	95	PRO	0	0.069	0.022	26.911	0.085	0.085	0.000	0.000	0.000	0.000
96	A	96	ASN	0	0.069	0.037	26.546	-0.398	-0.398	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.015	0.008	28.808	0.105	0.105	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.032	-0.019	30.210	0.360	0.360	0.000	0.000	0.000	0.000
99	A	99	ILE	0	0.042	0.018	24.964	0.164	0.164	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.879	0.920	28.066	10.911	10.911	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.100	-0.041	31.120	0.230	0.230	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.021	0.030	29.750	0.242	0.242	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.050	-0.040	25.988	0.095	0.095	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.002	0.019	30.628	0.183	0.183	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.035	0.014	32.011	-0.318	-0.318	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.076	-0.039	32.164	0.435	0.435	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.008	0.016	28.486	-0.314	-0.314	0.000	0.000	0.000	0.000
108	A	108	PHE	0	0.000	-0.003	29.405	0.384	0.384	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.864	0.916	28.565	10.107	10.107	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.805	-0.905	28.573	-10.060	-10.060	0.000	0.000	0.000	0.000
111	A	111	PRO	0	0.015	0.021	27.968	-0.494	-0.494	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.040	-0.022	22.730	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	113	MET	0	-0.028	-0.015	26.783	0.119	0.119	0.000	0.000	0.000	0.000
114	A	114	CYS	0	0.009	0.015	26.265	-0.487	-0.487	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.840	0.890	28.604	10.905	10.905	0.000	0.000	0.000	0.000
116	A	116	ASN	0	-0.030	-0.024	28.473	0.221	0.221	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.017	0.013	28.930	0.092	0.092	0.000	0.000	0.000	0.000
118	A	118	PRO	0	-0.035	-0.014	32.165	0.068	0.068	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.871	0.959	34.171	8.547	8.547	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.007	-0.006	35.973	0.215	0.215	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.007	0.011	38.664	0.252	0.252	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.017	-0.020	40.317	-0.096	-0.096	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.027	-0.012	42.672	-0.037	-0.037	0.000	0.000	0.000	0.000
124	A	124	TRP	0	-0.052	-0.019	36.447	-0.104	-0.104	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.787	0.881	38.924	7.113	7.113	0.000	0.000	0.000	0.000
126	A	126	HIS	0	-0.014	-0.018	36.321	-0.455	-0.455	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.026	0.005	32.358	0.094	0.094	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.021	0.024	34.480	0.220	0.220	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.039	-0.007	32.111	-0.262	-0.262	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.022	-0.007	33.484	0.311	0.311	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.046	0.028	33.340	-0.355	-0.355	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.757	0.876	32.651	9.679	9.679	0.000	0.000	0.000	0.000
133	A	133	HIS	0	0.004	-0.008	34.575	-0.170	-0.170	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.006	-0.004	32.541	0.014	0.014	0.000	0.000	0.000	0.000
135	A	135	PHE	0	0.010	0.007	34.394	-0.124	-0.124	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.015	0.018	37.002	0.191	0.191	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.790	-0.892	39.549	-7.661	-7.661	0.000	0.000	0.000	0.000
138	A	138	GLN	0	0.064	0.004	40.718	-0.140	-0.140	0.000	0.000	0.000	0.000
139	A	139	TYR	0	-0.078	-0.055	35.338	0.063	0.063	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.871	0.941	35.078	8.555	8.555	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.005	0.016	40.002	0.157	0.157	0.000	0.000	0.000	0.000
142	A	142	THR	0	-0.062	-0.029	42.610	-0.139	-0.139	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.940	-0.967	43.972	-7.167	-7.167	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.043	0.016	46.800	-0.037	-0.037	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.020	0.009	48.757	0.069	0.069	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.039	-0.012	51.263	0.046	0.046	0.000	0.000	0.000	0.000
147	A	147	ASN	0	0.021	-0.009	53.454	0.024	0.024	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.007	0.006	57.010	0.079	0.079	0.000	0.000	0.000	0.000
149	A	149	PRO	0	-0.045	-0.013	60.110	-0.060	-0.060	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.044	0.019	61.731	0.010	0.010	0.000	0.000	0.000	0.000
151	A	151	THR	0	-0.033	-0.019	61.650	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	PHE	0	0.011	0.012	52.941	-0.051	-0.051	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.881	-0.933	58.096	-5.229	-5.229	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.030	-0.017	52.701	-0.132	-0.132	0.000	0.000	0.000	0.000
155	A	155	HIS	0	-0.009	-0.026	55.345	0.085	0.085	0.000	0.000	0.000	0.000
156	A	156	PHE	0	-0.033	-0.015	51.924	-0.144	-0.144	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.033	0.008	54.890	0.136	0.136	0.000	0.000	0.000	0.000
158	A	158	PRO	0	-0.048	-0.019	54.986	-0.109	-0.109	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.895	-0.949	53.433	-5.799	-5.799	0.000	0.000	0.000	0.000
160	A	160	SER	0	0.002	0.005	55.427	0.035	0.035	0.000	0.000	0.000	0.000
161	A	161	GLY	0	-0.008	-0.001	58.593	0.096	0.096	0.000	0.000	0.000	0.000
162	A	162	GLY	0	-0.027	-0.004	60.132	0.068	0.068	0.000	0.000	0.000	0.000
163	A	163	ALA	0	-0.032	-0.024	61.889	0.095	0.095	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.013	0.008	59.965	-0.105	-0.105	0.000	0.000	0.000	0.000
165	A	165	GLN	0	-0.037	-0.017	58.998	0.045	0.045	0.000	0.000	0.000	0.000
166	A	166	VAL	0	0.027	0.014	59.169	-0.103	-0.103	0.000	0.000	0.000	0.000
167	A	167	GLN	0	-0.031	-0.017	58.630	0.104	0.104	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.896	0.934	59.492	4.891	4.891	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.041	-0.010	55.659	0.031	0.031	0.000	0.000	0.000	0.000
170	A	170	PHE	0	-0.008	-0.014	58.862	0.041	0.041	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.856	-0.909	60.592	-4.988	-4.988	0.000	0.000	0.000	0.000
172	A	172	PHE	0	0.005	0.009	55.615	0.048	0.048	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.942	0.953	61.582	4.956	4.956	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.013	-0.005	61.355	0.050	0.050	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.042	0.030	57.781	-0.035	-0.035	0.000	0.000	0.000	0.000
176	A	176	GLY	0	-0.013	-0.018	54.915	0.053	0.053	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.008	0.007	49.446	-0.068	-0.068	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.022	0.002	51.330	0.110	0.110	0.000	0.000	0.000	0.000
179	A	179	MET	0	0.005	-0.002	45.369	-0.160	-0.160	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.017	0.023	48.160	0.153	0.153	0.000	0.000	0.000	0.000
181	A	181	MET	0	-0.050	-0.025	44.447	-0.228	-0.228	0.000	0.000	0.000	0.000
182	A	182	TYR	0	0.015	0.009	41.831	0.135	0.135	0.000	0.000	0.000	0.000
183	A	183	ASN	0	0.022	-0.016	40.934	-0.250	-0.250	0.000	0.000	0.000	0.000
184	A	184	THR	0	0.047	0.014	42.297	0.123	0.123	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.770	-0.877	43.972	-6.729	-6.729	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.954	-0.968	40.797	-7.861	-7.861	0.000	0.000	0.000	0.000
187	A	187	SER	0	0.062	0.036	38.852	-0.162	-0.162	0.000	0.000	0.000	0.000
188	A	188	ILE	0	-0.030	-0.021	40.021	-0.127	-0.127	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.895	0.954	42.342	6.800	6.800	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.869	-0.938	37.601	-8.392	-8.392	0.000	0.000	0.000	0.000
191	A	191	PHE	0	-0.044	-0.025	37.386	-0.126	-0.126	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.009	0.001	38.722	-0.054	-0.054	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.983	0.989	38.495	8.188	8.188	0.000	0.000	0.000	0.000
194	A	194	SER	0	-0.028	-0.026	34.605	0.003	0.003	0.000	0.000	0.000	0.000
195	A	195	CYS	0	-0.035	-0.021	36.279	-0.156	-0.156	0.000	0.000	0.000	0.000
196	A	196	PHE	0	-0.013	-0.004	38.209	0.041	0.041	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.822	-0.914	36.629	-8.312	-8.312	0.000	0.000	0.000	0.000
198	A	198	TYR	0	-0.028	0.004	30.277	-0.181	-0.181	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.005	0.001	35.504	-0.070	-0.070	0.000	0.000	0.000	0.000
200	A	200	LEU	0	0.013	0.009	38.389	0.086	0.086	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.066	-0.046	34.759	-0.054	-0.054	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.815	0.906	30.975	9.959	9.959	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.856	0.945	36.026	7.740	7.740	0.000	0.000	0.000	0.000
204	A	204	TRP	0	-0.016	-0.016	34.300	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	PRO	0	0.015	0.013	40.329	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.026	0.003	39.903	-0.192	-0.192	0.000	0.000	0.000	0.000
207	A	207	TYR	0	0.006	-0.005	42.226	0.259	0.259	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.045	-0.005	42.498	-0.168	-0.168	0.000	0.000	0.000	0.000
209	A	209	SER	0	0.005	0.025	43.192	0.137	0.137	0.000	0.000	0.000	0.000
210	A	210	THR	0	-0.010	-0.002	44.630	-0.055	-0.055	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.892	0.921	47.270	6.327	6.327	0.000	0.000	0.000	0.000
212	A	212	ASN	0	0.038	0.010	50.254	0.065	0.065	0.000	0.000	0.000	0.000
213	A	213	THR	0	0.027	0.015	52.544	0.083	0.083	0.000	0.000	0.000	0.000
214	A	214	ILE	0	-0.012	0.002	53.142	0.137	0.137	0.000	0.000	0.000	0.000
215	A	215	LEU	0	0.044	0.031	48.948	0.095	0.095	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.877	0.908	52.630	5.437	5.437	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.962	0.984	54.289	5.555	5.555	0.000	0.000	0.000	0.000
218	A	218	TYR	0	-0.013	-0.021	44.526	0.023	0.023	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.728	-0.868	47.994	-6.897	-6.897	0.000	0.000	0.000	0.000
220	A	220	GLY	0	-0.043	-0.013	49.557	-0.025	-0.025	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.904	0.935	49.175	6.397	6.397	0.000	0.000	0.000	0.000
222	A	222	PHE	0	0.018	-0.001	42.147	-0.035	-0.035	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.855	0.934	47.277	6.020	6.020	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.903	-0.958	49.498	-6.078	-6.078	0.000	0.000	0.000	0.000
225	A	225	ILE	0	-0.047	-0.005	45.631	0.018	0.018	0.000	0.000	0.000	0.000
226	A	226	PHE	0	0.036	0.012	41.371	-0.058	-0.058	0.000	0.000	0.000	0.000
227	A	227	ALA	0	-0.021	-0.007	47.078	0.005	0.005	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.901	-0.954	49.980	-6.382	-6.382	0.000	0.000	0.000	0.000
229	A	229	MET	0	-0.008	0.004	42.834	0.042	0.042	0.000	0.000	0.000	0.000
230	A	230	TYR	0	0.048	0.027	46.651	-0.068	-0.068	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.953	0.976	48.366	5.816	5.816	0.000	0.000	0.000	0.000
232	A	232	ALA	0	-0.044	-0.018	50.169	0.083	0.083	0.000	0.000	0.000	0.000
233	A	233	SER	0	-0.067	-0.036	46.295	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	234	TYR	0	0.008	0.014	41.110	-0.084	-0.084	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.868	-0.920	46.714	-6.113	-6.113	0.000	0.000	0.000	0.000
236	A	236	ALA	0	-0.035	-0.019	49.643	0.033	0.033	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.866	-0.952	45.490	-6.894	-6.894	0.000	0.000	0.000	0.000
238	A	238	TYR	0	-0.039	-0.042	41.307	-0.060	-0.060	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.877	0.929	46.575	6.030	6.030	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.918	0.973	47.434	6.820	6.820	0.000	0.000	0.000	0.000
241	A	241	ALA	0	-0.017	0.000	43.757	-0.031	-0.031	0.000	0.000	0.000	0.000
242	A	242	GLY	0	-0.033	-0.014	45.112	-0.131	-0.131	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.054	-0.004	42.192	-0.024	-0.024	0.000	0.000	0.000	0.000
244	A	244	TRP	0	-0.018	-0.031	46.011	0.097	0.097	0.000	0.000	0.000	0.000
245	A	245	TYR	0	0.041	0.004	44.995	-0.126	-0.126	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.830	-0.917	46.804	-6.288	-6.288	0.000	0.000	0.000	0.000
247	A	247	HIS	0	0.001	0.011	47.109	-0.036	-0.036	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.852	0.918	47.611	6.632	6.632	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.017	-0.012	48.548	-0.063	-0.063	0.000	0.000	0.000	0.000
250	A	250	ILE	0	0.024	0.000	43.452	-0.019	-0.019	0.000	0.000	0.000	0.000
251	A	251	ASP	-1	-0.826	-0.897	46.991	-6.360	-6.360	0.000	0.000	0.000	0.000
252	A	252	ASP	-1	-0.852	-0.922	49.322	-6.323	-6.323	0.000	0.000	0.000	0.000
253	A	253	MET	0	-0.025	0.006	42.522	0.017	0.017	0.000	0.000	0.000	0.000
254	A	254	VAL	0	0.014	0.004	43.325	-0.138	-0.138	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.002	0.007	45.203	-0.051	-0.051	0.000	0.000	0.000	0.000
256	A	256	TYR	0	-0.033	-0.026	43.782	0.085	0.085	0.000	0.000	0.000	0.000
257	A	257	ALA	0	-0.002	0.015	41.470	-0.059	-0.059	0.000	0.000	0.000	0.000
258	A	258	MET	0	0.011	0.014	42.671	-0.134	-0.134	0.000	0.000	0.000	0.000
259	A	259	LYS	1	0.937	0.971	44.323	6.281	6.281	0.000	0.000	0.000	0.000
260	A	260	SER	0	-0.028	-0.010	43.874	0.022	0.022	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.759	-0.880	42.397	-7.324	-7.324	0.000	0.000	0.000	0.000
262	A	262	GLY	0	0.006	0.009	38.951	-0.196	-0.196	0.000	0.000	0.000	0.000
263	A	263	GLY	0	-0.013	-0.015	38.030	0.182	0.182	0.000	0.000	0.000	0.000
264	A	264	TYR	0	0.009	-0.003	38.762	0.129	0.129	0.000	0.000	0.000	0.000
265	A	265	VAL	0	-0.001	0.004	36.248	-0.243	-0.243	0.000	0.000	0.000	0.000
266	A	266	TRP	0	0.037	-0.014	37.791	0.242	0.242	0.000	0.000	0.000	0.000
267	A	267	ALA	0	0.021	0.019	38.155	-0.229	-0.229	0.000	0.000	0.000	0.000
268	A	268	CYS	0	-0.044	-0.018	37.843	0.262	0.262	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.868	0.927	39.023	7.041	7.041	0.000	0.000	0.000	0.000
270	A	270	ASN	0	0.031	0.016	35.962	-0.300	-0.300	0.000	0.000	0.000	0.000
271	A	271	TYR	0	0.022	0.016	37.053	-0.194	-0.194	0.000	0.000	0.000	0.000
272	A	272	ASP	-1	-0.880	-0.949	38.609	-7.599	-7.599	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.026	-0.011	36.277	-0.085	-0.085	0.000	0.000	0.000	0.000
274	A	274	ASP	-1	-0.803	-0.858	33.413	-9.747	-9.747	0.000	0.000	0.000	0.000
275	A	275	VAL	0	0.044	0.027	34.796	-0.151	-0.151	0.000	0.000	0.000	0.000
276	A	276	GLN	0	0.007	-0.013	37.114	-0.051	-0.051	0.000	0.000	0.000	0.000
277	A	277	SER	0	-0.066	-0.022	32.108	-0.203	-0.203	0.000	0.000	0.000	0.000
278	A	278	ASP	-1	-0.828	-0.924	31.469	-10.048	-10.048	0.000	0.000	0.000	0.000
279	A	279	SER	0	-0.043	-0.014	33.543	0.011	0.011	0.000	0.000	0.000	0.000
280	A	280	VAL	0	0.015	0.002	33.577	0.043	0.043	0.000	0.000	0.000	0.000
281	A	281	ALA	0	0.004	-0.005	30.052	-0.031	-0.031	0.000	0.000	0.000	0.000
282	A	282	GLN	0	-0.034	-0.023	31.989	-0.206	-0.206	0.000	0.000	0.000	0.000
283	A	283	GLY	0	0.021	0.011	33.838	0.093	0.093	0.000	0.000	0.000	0.000
284	A	284	PHE	0	-0.029	-0.050	32.223	0.107	0.107	0.000	0.000	0.000	0.000
285	A	285	GLY	0	0.034	0.025	32.044	-0.072	-0.072	0.000	0.000	0.000	0.000
286	A	286	SER	0	-0.030	-0.049	27.927	-0.014	-0.014	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.008	0.010	28.749	-0.172	-0.172	0.000	0.000	0.000	0.000
288	A	288	GLY	0	-0.013	0.004	24.764	-0.319	-0.319	0.000	0.000	0.000	0.000
289	A	289	LEU	0	-0.026	-0.018	24.081	-0.616	-0.616	0.000	0.000	0.000	0.000
290	A	290	MET	0	-0.016	0.012	25.643	0.486	0.486	0.000	0.000	0.000	0.000
291	A	291	THR	0	-0.054	-0.026	23.345	-0.543	-0.543	0.000	0.000	0.000	0.000
292	A	292	SER	0	-0.030	-0.047	24.259	0.774	0.774	0.000	0.000	0.000	0.000
293	A	293	VAL	0	0.010	-0.001	23.552	-0.679	-0.679	0.000	0.000	0.000	0.000
294	A	294	LEU	0	-0.018	0.018	25.784	0.604	0.604	0.000	0.000	0.000	0.000
295	A	295	MET	0	-0.007	0.003	26.691	-0.562	-0.562	0.000	0.000	0.000	0.000
296	A	296	SER	0	0.029	0.004	28.263	0.451	0.451	0.000	0.000	0.000	0.000
297	A	297	PRO	0	0.025	-0.008	30.641	-0.063	-0.063	0.000	0.000	0.000	0.000
298	A	298	ASP	-1	-0.849	-0.920	30.566	-10.469	-10.469	0.000	0.000	0.000	0.000
299	A	299	GLY	0	-0.023	-0.008	29.915	-0.066	-0.066	0.000	0.000	0.000	0.000
300	A	300	ARG	1	0.859	0.922	26.393	11.214	11.214	0.000	0.000	0.000	0.000
301	A	301	THR	0	0.030	0.022	24.740	-0.720	-0.720	0.000	0.000	0.000	0.000
302	A	302	VAL	0	-0.037	-0.012	22.095	0.495	0.495	0.000	0.000	0.000	0.000
303	A	303	GLU	-1	-0.858	-0.939	22.325	-13.390	-13.390	0.000	0.000	0.000	0.000
304	A	304	ALA	0	-0.026	-0.006	19.946	0.624	0.624	0.000	0.000	0.000	0.000
305	A	305	GLU	-1	-0.757	-0.849	20.504	-12.413	-12.413	0.000	0.000	0.000	0.000
306	A	306	ALA	0	0.004	-0.003	21.018	0.163	0.163	0.000	0.000	0.000	0.000
307	A	307	ALA	0	-0.024	-0.017	22.732	0.292	0.292	0.000	0.000	0.000	0.000
308	A	308	HIS	0	-0.011	0.005	22.970	0.095	0.095	0.000	0.000	0.000	0.000
309	A	309	GLY	0	0.051	0.017	26.299	-0.241	-0.241	0.000	0.000	0.000	0.000
310	A	310	THR	0	-0.008	-0.031	24.736	-0.164	-0.164	0.000	0.000	0.000	0.000
311	A	311	VAL	0	-0.005	-0.007	24.773	-0.189	-0.189	0.000	0.000	0.000	0.000
312	A	312	THR	0	-0.007	-0.023	27.021	0.060	0.060	0.000	0.000	0.000	0.000
313	A	313	ARG	1	0.949	0.962	28.769	9.101	9.101	0.000	0.000	0.000	0.000
314	A	314	HIS	0	0.075	0.058	26.049	-0.208	-0.208	0.000	0.000	0.000	0.000
315	A	315	TYR	0	0.046	0.026	23.021	-0.275	-0.275	0.000	0.000	0.000	0.000
316	A	316	ARG	1	0.783	0.868	26.276	10.190	10.190	0.000	0.000	0.000	0.000
317	A	317	GLN	0	-0.029	-0.006	28.337	0.050	0.050	0.000	0.000	0.000	0.000
318	A	318	HIS	0	0.052	0.018	19.710	0.093	0.093	0.000	0.000	0.000	0.000
319	A	319	GLN	0	-0.023	-0.025	24.954	0.093	0.093	0.000	0.000	0.000	0.000
320	A	320	LYS	1	0.920	0.971	26.812	9.705	9.705	0.000	0.000	0.000	0.000
321	A	321	GLY	0	-0.008	0.016	25.229	0.120	0.120	0.000	0.000	0.000	0.000
322	A	322	GLU	-1	-0.924	-0.962	26.291	-9.530	-9.530	0.000	0.000	0.000	0.000
323	A	323	GLU	-1	-0.858	-0.917	25.006	-11.825	-11.825	0.000	0.000	0.000	0.000
324	A	324	THR	0	0.002	0.014	23.280	0.096	0.096	0.000	0.000	0.000	0.000
325	A	325	SER	0	-0.033	-0.038	24.016	-0.215	-0.215	0.000	0.000	0.000	0.000
326	A	326	THR	0	-0.015	-0.032	22.483	0.389	0.389	0.000	0.000	0.000	0.000
327	A	327	ASN	0	-0.001	-0.009	22.061	-1.177	-1.177	0.000	0.000	0.000	0.000
328	A	328	PRO	0	0.026	0.011	17.548	0.090	0.090	0.000	0.000	0.000	0.000
329	A	329	VAL	0	0.011	0.007	18.848	-0.737	-0.737	0.000	0.000	0.000	0.000
330	A	330	ALA	0	0.030	0.023	19.897	-0.499	-0.499	0.000	0.000	0.000	0.000
331	A	331	SER	0	-0.018	-0.015	17.840	-0.163	-0.163	0.000	0.000	0.000	0.000
332	A	332	ILE	0	0.000	0.002	14.683	-0.998	-0.998	0.000	0.000	0.000	0.000
333	A	333	PHE	0	0.010	-0.014	16.317	-0.641	-0.641	0.000	0.000	0.000	0.000
334	A	334	ALA	0	-0.025	0.010	18.258	0.150	0.150	0.000	0.000	0.000	0.000
335	A	335	TRP	0	0.037	0.011	11.312	-1.065	-1.065	0.000	0.000	0.000	0.000
336	A	336	THR	0	-0.051	-0.060	14.994	-0.328	-0.328	0.000	0.000	0.000	0.000
337	A	337	ARG	1	0.850	0.882	16.430	14.049	14.049	0.000	0.000	0.000	0.000
338	A	338	GLY	0	0.044	0.030	17.809	0.442	0.442	0.000	0.000	0.000	0.000
339	A	339	LEU	0	-0.001	-0.009	11.556	-0.090	-0.090	0.000	0.000	0.000	0.000
340	A	340	MET	0	-0.015	-0.004	15.669	0.301	0.301	0.000	0.000	0.000	0.000
341	A	341	HIS	0	-0.030	-0.016	18.653	0.506	0.506	0.000	0.000	0.000	0.000
342	A	342	ARG	1	0.804	0.891	14.564	18.420	18.420	0.000	0.000	0.000	0.000
343	A	343	GLY	0	-0.005	-0.010	17.601	-0.006	-0.006	0.000	0.000	0.000	0.000
344	A	344	LYS	1	0.934	0.961	18.260	12.986	12.986	0.000	0.000	0.000	0.000
345	A	345	LEU	0	-0.084	-0.030	20.367	0.707	0.707	0.000	0.000	0.000	0.000
346	A	346	ASP	-1	-0.800	-0.891	16.195	-18.833	-18.833	0.000	0.000	0.000	0.000
347	A	347	GLN	0	-0.007	-0.002	19.703	0.360	0.360	0.000	0.000	0.000	0.000
348	A	348	ASN	0	-0.040	-0.003	14.011	0.373	0.373	0.000	0.000	0.000	0.000
349	A	349	GLU	-1	-0.829	-0.935	17.961	-15.071	-15.071	0.000	0.000	0.000	0.000
350	A	350	LYS	1	0.935	0.963	14.972	19.332	19.332	0.000	0.000	0.000	0.000
351	A	351	LEU	0	0.015	0.019	12.193	-1.153	-1.153	0.000	0.000	0.000	0.000
352	A	352	VAL	0	0.016	0.030	15.113	-0.183	-0.183	0.000	0.000	0.000	0.000
353	A	353	GLN	0	-0.008	-0.018	17.658	-0.374	-0.374	0.000	0.000	0.000	0.000
354	A	354	PHE	0	-0.003	-0.001	9.611	0.278	0.278	0.000	0.000	0.000	0.000
355	A	355	SER	0	-0.003	-0.014	14.584	-0.326	-0.326	0.000	0.000	0.000	0.000
356	A	356	MET	0	-0.004	-0.015	15.970	0.631	0.631	0.000	0.000	0.000	0.000
357	A	357	LEU	0	-0.058	-0.016	13.982	0.803	0.803	0.000	0.000	0.000	0.000
358	A	358	LEU	0	0.054	0.017	12.136	0.653	0.653	0.000	0.000	0.000	0.000
359	A	359	GLU	-1	-0.762	-0.814	15.615	-14.373	-14.373	0.000	0.000	0.000	0.000
360	A	360	LYS	1	0.940	0.966	19.163	14.809	14.809	0.000	0.000	0.000	0.000
361	A	361	VAL	0	-0.008	0.001	15.328	0.624	0.624	0.000	0.000	0.000	0.000
362	A	362	VAL	0	0.002	0.014	16.941	0.460	0.460	0.000	0.000	0.000	0.000
363	A	363	VAL	0	0.036	0.012	19.361	0.503	0.503	0.000	0.000	0.000	0.000
364	A	364	SER	0	-0.032	-0.012	21.333	0.636	0.636	0.000	0.000	0.000	0.000
365	A	365	THR	0	-0.033	-0.032	19.275	0.243	0.243	0.000	0.000	0.000	0.000
366	A	366	ILE	0	0.024	0.012	21.726	0.350	0.350	0.000	0.000	0.000	0.000
367	A	367	GLU	-1	-0.822	-0.892	24.570	-10.528	-10.528	0.000	0.000	0.000	0.000
368	A	368	ALA	0	-0.057	-0.022	24.136	0.437	0.437	0.000	0.000	0.000	0.000
369	A	369	GLY	0	-0.011	-0.005	26.262	0.114	0.114	0.000	0.000	0.000	0.000
370	A	370	PHE	0	-0.023	-0.009	22.280	-0.011	-0.011	0.000	0.000	0.000	0.000
371	A	371	MET	0	-0.003	0.001	23.295	-0.347	-0.347	0.000	0.000	0.000	0.000
372	A	372	THR	0	-0.007	-0.016	22.598	-0.067	-0.067	0.000	0.000	0.000	0.000
373	A	373	LYS	1	0.991	0.976	25.308	9.946	9.946	0.000	0.000	0.000	0.000
374	A	374	ASP	-1	-0.771	-0.831	26.918	-11.167	-11.167	0.000	0.000	0.000	0.000
375	A	375	LEU	0	0.033	0.020	25.724	0.326	0.326	0.000	0.000	0.000	0.000
376	A	376	ALA	0	0.051	0.024	29.550	0.309	0.309	0.000	0.000	0.000	0.000
377	A	377	ILE	0	-0.070	-0.046	31.378	0.348	0.348	0.000	0.000	0.000	0.000
378	A	378	CYS	0	-0.064	-0.015	32.506	0.275	0.275	0.000	0.000	0.000	0.000
379	A	379	ILE	0	-0.016	-0.005	30.909	0.225	0.225	0.000	0.000	0.000	0.000
380	A	380	LYS	1	0.811	0.904	34.716	9.087	9.087	0.000	0.000	0.000	0.000
381	A	381	GLY	0	0.107	0.050	37.169	0.131	0.131	0.000	0.000	0.000	0.000
382	A	382	MET	0	-0.035	-0.025	37.138	-0.080	-0.080	0.000	0.000	0.000	0.000
383	A	383	ASN	0	-0.042	-0.020	38.200	-0.144	-0.144	0.000	0.000	0.000	0.000
384	A	384	HIS	0	-0.023	-0.020	39.165	0.035	0.035	0.000	0.000	0.000	0.000
385	A	385	VAL	0	-0.029	0.019	32.667	-0.070	-0.070	0.000	0.000	0.000	0.000
386	A	386	THR	0	0.004	-0.003	34.053	0.030	0.030	0.000	0.000	0.000	0.000
387	A	387	ARG	1	0.760	0.836	24.985	11.180	11.180	0.000	0.000	0.000	0.000
388	A	388	SER	0	0.017	0.004	29.305	-0.282	-0.282	0.000	0.000	0.000	0.000
389	A	389	ASP	-1	-0.839	-0.898	30.195	-9.138	-9.138	0.000	0.000	0.000	0.000
390	A	390	TYR	0	-0.030	-0.015	26.388	0.021	0.021	0.000	0.000	0.000	0.000
391	A	391	LEU	0	-0.001	0.026	20.901	-0.020	-0.020	0.000	0.000	0.000	0.000
392	A	392	ASN	0	0.011	-0.004	21.193	-0.533	-0.533	0.000	0.000	0.000	0.000
393	A	393	THR	0	0.022	-0.019	19.041	-0.320	-0.320	0.000	0.000	0.000	0.000
394	A	394	GLN	0	0.020	0.006	17.042	-0.377	-0.377	0.000	0.000	0.000	0.000
395	A	395	GLU	-1	-0.797	-0.884	16.676	-13.584	-13.584	0.000	0.000	0.000	0.000
396	A	396	PHE	0	-0.002	-0.002	18.171	-0.554	-0.554	0.000	0.000	0.000	0.000
397	A	397	ILE	0	0.009	0.004	13.052	-0.369	-0.369	0.000	0.000	0.000	0.000
398	A	398	HIS	1	0.848	0.898	12.808	18.906	18.906	0.000	0.000	0.000	0.000
399	A	399	LYS	1	0.860	0.940	14.345	14.201	14.201	0.000	0.000	0.000	0.000
400	A	400	LEU	0	0.002	-0.001	14.974	-0.249	-0.249	0.000	0.000	0.000	0.000
401	A	401	ALA	0	0.024	0.017	10.195	-0.703	-0.703	0.000	0.000	0.000	0.000
402	A	402	ASP	-1	-0.872	-0.916	11.324	-21.190	-21.190	0.000	0.000	0.000	0.000
403	A	403	GLU	-1	-0.848	-0.924	13.537	-15.624	-15.624	0.000	0.000	0.000	0.000
404	A	404	MET	0	-0.013	0.019	10.972	0.949	0.949	0.000	0.000	0.000	0.000
405	A	405	ARG	1	0.883	0.921	8.493	23.529	23.529	0.000	0.000	0.000	0.000
406	A	406	LYS	1	0.899	0.953	11.060	17.071	17.071	0.000	0.000	0.000	0.000
407	A	407	ALA	0	-0.023	-0.015	14.697	0.705	0.705	0.000	0.000	0.000	0.000
408	A	408	TYR	0	0.009	-0.002	9.199	0.739	0.739	0.000	0.000	0.000	0.000
409	A	409	GLU	-1	-0.866	-0.919	10.600	-25.624	-25.624	0.000	0.000	0.000	0.000
410	A	410	ARG	1	0.907	0.957	13.424	15.290	15.290	0.000	0.000	0.000	0.000
411	A	411	SER	0	-0.088	-0.064	14.357	0.746	0.746	0.000	0.000	0.000	0.000
412	A	412	LYS	1	0.827	0.914	13.217	21.940	21.940	0.000	0.000	0.000	0.000
413	A	413	ILE	-1	-0.879	-0.917	17.101	-15.900	-15.900	0.000	0.000	0.000	0.000

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