FMO DATABASE

FMODB ID: N1RKQ

Calculation Name: 2GP4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GP4

Chain ID: A

ChEMBL ID:

UniProt ID: Q8EEA0

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	534
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10304703.06174
FMO2-HF: Nuclear repulsion	10104943.049858
FMO2-HF: Total energy	-199760.011882
FMO2-MP2: Total energy	-200338.614186

3D Structure

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:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
1.037	2.25	-0.013	-0.556	-0.644	0.001

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : -0.028

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	2	HIS	0	0.037	0.021	3.843	-1.326	-0.113	-0.013	-0.556	-0.644	0.001
4	A	3	SER	0	0.017	-0.006	6.750	0.605	0.605	0.000	0.000	0.000	0.000
5	A	4	VAL	0	0.013	0.007	8.400	0.233	0.233	0.000	0.000	0.000	0.000
6	A	5	VAL	0	0.038	0.019	8.910	0.077	0.077	0.000	0.000	0.000	0.000
7	A	6	GLN	0	-0.057	-0.019	6.987	0.939	0.939	0.000	0.000	0.000	0.000
8	A	7	SER	0	0.006	0.004	9.124	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	8	VAL	0	-0.007	-0.004	12.233	-0.024	-0.024	0.000	0.000	0.000	0.000
10	A	9	THR	0	-0.001	-0.020	11.347	-0.051	-0.051	0.000	0.000	0.000	0.000
11	A	10	ASP	-1	-0.825	-0.903	11.238	1.830	1.830	0.000	0.000	0.000	0.000
12	A	11	ARG	1	0.725	0.844	14.216	-0.534	-0.534	0.000	0.000	0.000	0.000
13	A	12	ILE	0	-0.024	-0.011	16.488	-0.074	-0.074	0.000	0.000	0.000	0.000
14	A	13	ILE	0	0.011	0.022	13.522	-0.064	-0.064	0.000	0.000	0.000	0.000
15	A	14	ALA	0	-0.040	-0.015	17.705	-0.068	-0.068	0.000	0.000	0.000	0.000
16	A	15	ARG	1	0.744	0.836	19.947	-0.491	-0.491	0.000	0.000	0.000	0.000
17	A	16	SER	0	0.001	-0.011	20.812	-0.067	-0.067	0.000	0.000	0.000	0.000
18	A	17	LYS	1	0.791	0.909	21.205	-0.575	-0.575	0.000	0.000	0.000	0.000
19	A	18	ALA	0	0.023	0.011	22.900	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	19	SER	0	0.019	-0.005	25.073	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	20	ARG	1	0.799	0.886	19.422	-0.655	-0.655	0.000	0.000	0.000	0.000
22	A	21	GLU	-1	-0.815	-0.901	23.678	0.520	0.520	0.000	0.000	0.000	0.000
23	A	22	ALA	0	-0.011	0.000	25.588	-0.017	-0.017	0.000	0.000	0.000	0.000
24	A	23	TYR	0	-0.041	-0.034	24.895	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	24	LEU	0	0.014	-0.005	21.593	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	25	ALA	0	-0.022	0.007	26.305	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	26	ALA	0	0.032	0.019	29.452	-0.019	-0.019	0.000	0.000	0.000	0.000
28	A	27	LEU	0	-0.025	-0.010	26.127	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	28	ASN	0	-0.011	-0.006	28.934	0.001	0.001	0.000	0.000	0.000	0.000
30	A	29	ASP	-1	-0.857	-0.913	30.582	0.263	0.263	0.000	0.000	0.000	0.000
31	A	30	ALA	0	-0.061	-0.035	32.473	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	31	ARG	1	0.859	0.940	26.035	-0.404	-0.404	0.000	0.000	0.000	0.000
33	A	32	ASN	0	-0.097	-0.030	33.341	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	33	HIS	0	-0.047	-0.006	35.981	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	90	LEU	0	0.021	0.007	38.538	0.003	0.003	0.000	0.000	0.000	0.000
36	A	91	LEU	0	0.042	0.006	39.348	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	92	LYS	1	0.745	0.871	34.570	-0.141	-0.141	0.000	0.000	0.000	0.000
38	A	93	LYS	1	1.001	1.044	35.355	-0.094	-0.094	0.000	0.000	0.000	0.000
39	A	94	ALA	0	0.100	-0.025	39.636	0.003	0.003	0.000	0.000	0.000	0.000
40	A	95	CYS	0	0.013	0.111	42.825	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	96	GLN	0	-0.194	-0.193	43.410	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	97	GLU	-1	-0.764	-0.819	39.520	0.113	0.113	0.000	0.000	0.000	0.000
43	A	98	VAL	0	-0.013	0.006	40.816	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	99	GLY	0	0.006	0.010	37.789	0.003	0.003	0.000	0.000	0.000	0.000
45	A	100	SER	0	-0.013	-0.004	37.423	0.000	0.000	0.000	0.000	0.000	0.000
46	A	101	VAL	0	0.037	0.012	34.855	0.007	0.007	0.000	0.000	0.000	0.000
47	A	102	ALA	0	-0.015	0.006	35.799	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	103	GLN	0	0.021	0.002	35.355	0.020	0.020	0.000	0.000	0.000	0.000
49	A	104	VAL	0	-0.096	-0.093	33.413	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	105	ALA	0	0.010	0.026	36.381	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	106	GLY	0	0.315	0.301	38.519	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	107	GLY	0	-0.234	-0.222	38.845	0.000	0.000	0.000	0.000	0.000	0.000
53	A	108	VAL	0	-0.019	-0.023	39.729	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	109	PRO	0	-0.016	0.000	40.225	0.008	0.008	0.000	0.000	0.000	0.000
55	A	110	ALA	0	0.079	0.036	40.273	0.000	0.000	0.000	0.000	0.000	0.000
56	A	111	MET	0	-0.074	-0.053	41.875	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	112	CYS	0	-0.023	-0.022	37.975	0.008	0.008	0.000	0.000	0.000	0.000
58	A	113	ASP	-1	-0.904	-0.932	40.325	0.112	0.112	0.000	0.000	0.000	0.000
59	A	114	GLY	0	0.018	-0.008	38.986	0.007	0.007	0.000	0.000	0.000	0.000
60	A	115	VAL	0	-0.039	-0.018	37.404	0.005	0.005	0.000	0.000	0.000	0.000
61	A	116	THR	0	-0.007	-0.011	39.934	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	117	GLN	0	0.026	-0.019	38.828	0.006	0.006	0.000	0.000	0.000	0.000
63	A	118	GLY	0	0.004	0.026	42.408	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	119	GLN	0	0.033	-0.002	45.419	0.000	0.000	0.000	0.000	0.000	0.000
65	A	120	PRO	0	0.042	0.013	46.556	0.002	0.002	0.000	0.000	0.000	0.000
66	A	121	GLY	0	0.040	0.018	46.354	0.003	0.003	0.000	0.000	0.000	0.000
67	A	122	MET	0	-0.027	0.015	38.233	0.006	0.006	0.000	0.000	0.000	0.000
68	A	123	GLU	-1	-0.803	-0.889	41.737	0.081	0.081	0.000	0.000	0.000	0.000
69	A	124	LEU	0	-0.004	-0.006	42.823	0.004	0.004	0.000	0.000	0.000	0.000
70	A	125	SER	0	-0.020	0.005	37.760	0.008	0.008	0.000	0.000	0.000	0.000
71	A	126	LEU	0	0.027	0.013	34.505	0.007	0.007	0.000	0.000	0.000	0.000
72	A	127	LEU	0	0.009	-0.007	36.885	0.009	0.009	0.000	0.000	0.000	0.000
73	A	128	SER	0	-0.015	-0.012	38.381	0.004	0.004	0.000	0.000	0.000	0.000
74	A	129	ARG	1	0.804	0.907	31.266	-0.192	-0.192	0.000	0.000	0.000	0.000
75	A	130	GLU	-1	-0.733	-0.854	34.650	0.200	0.200	0.000	0.000	0.000	0.000
76	A	131	VAL	0	0.021	0.011	37.071	0.003	0.003	0.000	0.000	0.000	0.000
77	A	132	ILE	0	-0.008	-0.003	34.911	0.004	0.004	0.000	0.000	0.000	0.000
78	A	133	ALA	0	-0.005	0.014	34.024	0.004	0.004	0.000	0.000	0.000	0.000
79	A	134	MET	0	-0.013	-0.012	35.409	0.004	0.004	0.000	0.000	0.000	0.000
80	A	135	ALA	0	-0.005	-0.007	38.724	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	136	THR	0	-0.036	-0.030	33.493	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	137	ALA	0	0.003	0.006	36.608	0.002	0.002	0.000	0.000	0.000	0.000
83	A	138	VAL	0	0.002	0.002	37.565	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	139	GLY	0	-0.013	0.014	39.746	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	140	LEU	0	0.038	0.006	33.576	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	141	SER	0	-0.068	-0.033	37.890	0.002	0.002	0.000	0.000	0.000	0.000
87	A	142	HIS	0	-0.079	-0.047	40.316	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	143	ASN	0	-0.060	-0.027	37.982	0.005	0.005	0.000	0.000	0.000	0.000
89	A	144	MET	0	-0.023	-0.007	39.868	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	145	PHE	0	-0.045	-0.021	36.142	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	146	ASP	-1	-0.840	-0.913	34.051	0.213	0.213	0.000	0.000	0.000	0.000
92	A	147	GLY	0	0.023	-0.002	31.720	0.022	0.022	0.000	0.000	0.000	0.000
93	A	148	ALA	0	-0.052	-0.021	31.192	-0.019	-0.019	0.000	0.000	0.000	0.000
94	A	149	LEU	0	-0.019	-0.015	30.656	0.012	0.012	0.000	0.000	0.000	0.000
95	A	150	LEU	0	0.024	0.021	28.920	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	151	LEU	0	0.050	0.031	31.431	0.001	0.001	0.000	0.000	0.000	0.000
97	A	152	GLY	0	0.024	-0.025	32.184	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	153	ILE	0	-0.048	-0.028	31.803	0.004	0.004	0.000	0.000	0.000	0.000
99	A	154	CYS	0	0.001	0.009	29.973	0.010	0.010	0.000	0.000	0.000	0.000
100	A	155	ASP	-1	-0.818	-0.914	29.950	0.122	0.122	0.000	0.000	0.000	0.000
101	A	156	LYS	1	0.858	0.941	31.242	-0.102	-0.102	0.000	0.000	0.000	0.000
102	A	157	ILE	0	0.022	0.013	33.248	0.009	0.009	0.000	0.000	0.000	0.000
103	A	158	VAL	0	-0.041	-0.021	27.329	0.001	0.001	0.000	0.000	0.000	0.000
104	A	159	PRO	0	0.042	0.026	27.989	0.017	0.017	0.000	0.000	0.000	0.000
105	A	160	GLY	0	0.058	0.030	29.249	0.011	0.011	0.000	0.000	0.000	0.000
106	A	161	LEU	0	-0.004	-0.001	30.905	0.003	0.003	0.000	0.000	0.000	0.000
107	A	162	LEU	0	-0.020	-0.009	23.868	0.007	0.007	0.000	0.000	0.000	0.000
108	A	163	ILE	0	0.019	0.003	28.457	0.014	0.014	0.000	0.000	0.000	0.000
109	A	164	GLY	0	0.019	0.009	29.995	0.005	0.005	0.000	0.000	0.000	0.000
110	A	165	ALA	0	-0.011	-0.021	28.961	0.000	0.000	0.000	0.000	0.000	0.000
111	A	166	LEU	0	-0.024	-0.001	24.531	0.009	0.009	0.000	0.000	0.000	0.000
112	A	167	SER	0	0.005	0.016	28.608	0.009	0.009	0.000	0.000	0.000	0.000
113	A	168	PHE	0	-0.037	-0.015	31.330	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	169	GLY	0	0.031	0.013	27.777	0.004	0.004	0.000	0.000	0.000	0.000
115	A	170	HIS	0	0.082	0.043	26.883	0.042	0.042	0.000	0.000	0.000	0.000
116	A	171	LEU	0	0.042	0.041	28.989	0.005	0.005	0.000	0.000	0.000	0.000
117	A	172	PRO	0	0.005	0.030	26.549	0.022	0.022	0.000	0.000	0.000	0.000
118	A	173	MET	0	-0.034	-0.032	26.388	-0.034	-0.034	0.000	0.000	0.000	0.000
119	A	174	LEU	0	-0.032	0.003	25.338	0.024	0.024	0.000	0.000	0.000	0.000
120	A	175	PHE	0	0.008	-0.015	25.819	-0.025	-0.025	0.000	0.000	0.000	0.000
121	A	176	VAL	0	-0.009	-0.015	27.607	0.003	0.003	0.000	0.000	0.000	0.000
122	A	177	PRO	0	-0.046	-0.006	27.495	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	178	ALA	0	0.011	-0.013	30.538	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	179	GLY	0	0.048	0.043	31.353	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	180	PRO	0	-0.070	-0.031	31.274	0.001	0.001	0.000	0.000	0.000	0.000
126	A	200	GLY	0	0.056	0.028	42.494	0.000	0.000	0.000	0.000	0.000	0.000
127	A	201	LYS	1	0.912	0.949	41.377	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	202	VAL	0	0.013	0.004	39.595	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	203	ASP	-1	-0.810	-0.900	39.478	0.015	0.015	0.000	0.000	0.000	0.000
130	A	204	ARG	1	0.892	0.927	36.507	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	205	ALA	0	-0.008	-0.020	34.155	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	206	GLN	0	-0.001	-0.005	34.167	0.000	0.000	0.000	0.000	0.000	0.000
133	A	207	LEU	0	0.013	0.000	36.047	0.001	0.001	0.000	0.000	0.000	0.000
134	A	208	LEU	0	-0.071	-0.024	29.001	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	209	GLU	-1	-0.813	-0.929	31.298	0.074	0.074	0.000	0.000	0.000	0.000
136	A	210	ALA	0	-0.010	-0.014	32.048	0.008	0.008	0.000	0.000	0.000	0.000
137	A	211	GLU	-1	-0.956	-0.965	32.069	0.009	0.009	0.000	0.000	0.000	0.000
138	A	212	ALA	0	0.007	0.029	33.157	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	213	GLN	0	-0.072	-0.043	34.560	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	214	SER	0	0.055	0.017	30.588	0.002	0.002	0.000	0.000	0.000	0.000
141	A	215	TYR	0	0.072	0.014	24.359	0.006	0.006	0.000	0.000	0.000	0.000
142	A	216	HIS	0	0.045	0.022	29.132	0.003	0.003	0.000	0.000	0.000	0.000
143	A	217	SER	0	-0.008	0.000	31.227	0.001	0.001	0.000	0.000	0.000	0.000
144	A	218	ALA	0	0.050	0.030	30.974	0.003	0.003	0.000	0.000	0.000	0.000
145	A	219	GLY	0	0.070	0.027	30.824	0.004	0.004	0.000	0.000	0.000	0.000
146	A	220	THR	0	-0.015	-0.008	31.503	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	221	CYS	0	-0.095	-0.044	34.792	0.003	0.003	0.000	0.000	0.000	0.000
148	A	222	THR	0	-0.058	-0.040	32.758	0.003	0.003	0.000	0.000	0.000	0.000
149	A	223	PHE	0	-0.006	0.024	32.523	0.003	0.003	0.000	0.000	0.000	0.000
150	A	224	TYR	0	-0.083	-0.041	35.019	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	225	GLY	0	0.142	0.078	38.167	0.006	0.006	0.000	0.000	0.000	0.000
152	A	226	THR	0	-0.097	-0.039	37.535	0.004	0.004	0.000	0.000	0.000	0.000
153	A	227	ALA	0	0.072	0.033	36.317	0.000	0.000	0.000	0.000	0.000	0.000
154	A	228	ASN	0	-0.045	-0.038	33.523	0.012	0.012	0.000	0.000	0.000	0.000
155	A	229	SER	0	-0.023	-0.024	29.738	0.001	0.001	0.000	0.000	0.000	0.000
156	A	230	ASN	0	0.092	0.044	26.183	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	231	GLN	0	-0.070	-0.067	25.838	0.000	0.000	0.000	0.000	0.000	0.000
158	A	232	LEU	0	0.029	0.002	21.910	0.015	0.015	0.000	0.000	0.000	0.000
159	A	233	MET	0	0.005	0.000	20.614	0.018	0.018	0.000	0.000	0.000	0.000
160	A	234	LEU	0	0.024	-0.002	20.214	0.037	0.037	0.000	0.000	0.000	0.000
161	A	235	GLU	-1	-0.825	-0.883	19.487	0.257	0.257	0.000	0.000	0.000	0.000
162	A	236	VAL	0	0.023	0.006	15.442	0.029	0.029	0.000	0.000	0.000	0.000
163	A	237	MET	0	-0.062	-0.019	15.390	0.063	0.063	0.000	0.000	0.000	0.000
164	A	238	GLY	0	0.028	0.029	17.660	0.042	0.042	0.000	0.000	0.000	0.000
165	A	239	LEU	0	0.018	-0.007	18.485	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	240	GLN	0	-0.033	-0.024	21.925	-0.037	-0.037	0.000	0.000	0.000	0.000
167	A	241	LEU	0	0.035	0.021	22.006	0.026	0.026	0.000	0.000	0.000	0.000
168	A	242	PRO	0	0.069	0.051	19.383	-0.019	-0.019	0.000	0.000	0.000	0.000
169	A	243	GLY	0	0.059	0.022	21.508	-0.024	-0.024	0.000	0.000	0.000	0.000
170	A	244	SER	0	-0.034	-0.032	23.677	-0.023	-0.023	0.000	0.000	0.000	0.000
171	A	245	SER	0	-0.013	-0.018	24.651	-0.020	-0.020	0.000	0.000	0.000	0.000
172	A	246	PHE	0	-0.001	-0.015	23.248	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	247	VAL	0	0.000	0.023	28.568	-0.012	-0.012	0.000	0.000	0.000	0.000
174	A	248	ASN	0	-0.009	-0.004	31.101	0.005	0.005	0.000	0.000	0.000	0.000
175	A	249	PRO	0	-0.005	-0.018	34.663	0.004	0.004	0.000	0.000	0.000	0.000
176	A	250	ASP	-1	-0.927	-0.966	36.677	0.069	0.069	0.000	0.000	0.000	0.000
177	A	251	ASP	-1	-0.860	-0.909	34.930	0.060	0.060	0.000	0.000	0.000	0.000
178	A	252	PRO	0	0.019	0.003	36.857	0.008	0.008	0.000	0.000	0.000	0.000
179	A	253	LEU	0	0.006	0.014	29.439	0.009	0.009	0.000	0.000	0.000	0.000
180	A	254	ARG	1	0.800	0.901	29.959	-0.114	-0.114	0.000	0.000	0.000	0.000
181	A	255	GLU	-1	-0.864	-0.915	33.773	0.101	0.101	0.000	0.000	0.000	0.000
182	A	256	ALA	0	0.006	-0.005	33.056	0.008	0.008	0.000	0.000	0.000	0.000
183	A	257	LEU	0	-0.007	-0.009	27.629	0.015	0.015	0.000	0.000	0.000	0.000
184	A	258	ASN	0	-0.005	-0.004	30.592	0.021	0.021	0.000	0.000	0.000	0.000
185	A	259	LYS	1	0.798	0.890	33.240	-0.101	-0.101	0.000	0.000	0.000	0.000
186	A	260	MET	0	-0.029	-0.010	26.720	0.002	0.002	0.000	0.000	0.000	0.000
187	A	261	ALA	0	0.018	0.008	28.651	0.016	0.016	0.000	0.000	0.000	0.000
188	A	262	ALA	0	0.020	0.006	29.715	0.013	0.013	0.000	0.000	0.000	0.000
189	A	263	LYS	1	0.938	0.960	31.302	-0.145	-0.145	0.000	0.000	0.000	0.000
190	A	264	GLN	0	-0.012	-0.015	23.519	-0.018	-0.018	0.000	0.000	0.000	0.000
191	A	265	VAL	0	0.040	0.014	27.630	0.020	0.020	0.000	0.000	0.000	0.000
192	A	266	CYS	0	-0.013	-0.007	29.190	0.004	0.004	0.000	0.000	0.000	0.000
193	A	267	ARG	1	0.863	0.941	24.075	-0.299	-0.299	0.000	0.000	0.000	0.000
194	A	268	LEU	0	-0.038	-0.004	23.160	0.017	0.017	0.000	0.000	0.000	0.000
195	A	269	THR	0	0.015	0.006	26.820	0.013	0.013	0.000	0.000	0.000	0.000
196	A	270	GLU	-1	-0.853	-0.952	28.809	0.317	0.317	0.000	0.000	0.000	0.000
197	A	271	LEU	0	-0.054	-0.013	30.114	0.000	0.000	0.000	0.000	0.000	0.000
198	A	272	GLY	0	0.040	0.032	28.469	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	273	THR	0	-0.114	-0.066	26.375	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	274	GLN	0	0.026	0.007	21.417	0.007	0.007	0.000	0.000	0.000	0.000
201	A	275	TYR	0	0.003	0.006	24.268	0.010	0.010	0.000	0.000	0.000	0.000
202	A	276	SER	0	-0.030	-0.016	21.716	0.065	0.065	0.000	0.000	0.000	0.000
203	A	277	PRO	0	0.017	0.036	23.126	-0.025	-0.025	0.000	0.000	0.000	0.000
204	A	278	ILE	0	0.039	0.004	23.154	0.047	0.047	0.000	0.000	0.000	0.000
205	A	279	GLY	0	0.027	-0.002	23.009	0.025	0.025	0.000	0.000	0.000	0.000
206	A	280	GLU	-1	-0.931	-0.968	20.501	0.576	0.576	0.000	0.000	0.000	0.000
207	A	281	VAL	0	-0.035	-0.008	18.657	0.083	0.083	0.000	0.000	0.000	0.000
208	A	282	VAL	0	-0.030	0.008	18.087	0.054	0.054	0.000	0.000	0.000	0.000
209	A	283	ASN	0	-0.006	-0.021	15.074	0.091	0.091	0.000	0.000	0.000	0.000
210	A	284	GLU	-1	-0.785	-0.910	15.495	0.843	0.843	0.000	0.000	0.000	0.000
211	A	285	LYS	1	0.848	0.905	8.141	-3.246	-3.246	0.000	0.000	0.000	0.000
212	A	286	SER	0	-0.016	-0.019	12.946	-0.063	-0.063	0.000	0.000	0.000	0.000
213	A	287	ILE	0	0.008	0.002	15.041	-0.105	-0.105	0.000	0.000	0.000	0.000
214	A	288	VAL	0	-0.003	-0.005	12.474	-0.099	-0.099	0.000	0.000	0.000	0.000
215	A	289	ASN	0	0.023	0.001	10.839	-0.047	-0.047	0.000	0.000	0.000	0.000
216	A	290	GLY	0	0.018	0.004	13.835	-0.104	-0.104	0.000	0.000	0.000	0.000
217	A	291	ILE	0	-0.035	-0.015	17.043	-0.080	-0.080	0.000	0.000	0.000	0.000
218	A	292	VAL	0	0.026	0.010	12.456	-0.074	-0.074	0.000	0.000	0.000	0.000
219	A	293	ALA	0	0.035	0.034	15.774	-0.084	-0.084	0.000	0.000	0.000	0.000
220	A	294	LEU	0	-0.054	0.004	17.348	-0.050	-0.050	0.000	0.000	0.000	0.000
221	A	295	LEU	0	-0.038	-0.020	17.751	-0.036	-0.036	0.000	0.000	0.000	0.000
222	A	296	ALA	0	0.037	0.019	16.604	-0.035	-0.035	0.000	0.000	0.000	0.000
223	A	297	THR	0	-0.066	-0.055	18.746	-0.033	-0.033	0.000	0.000	0.000	0.000
224	A	298	GLY	0	-0.003	0.011	21.861	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	299	GLY	0	-0.024	-0.012	23.611	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	300	SER	0	0.008	-0.002	25.376	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	301	THR	0	0.045	0.009	26.905	0.019	0.019	0.000	0.000	0.000	0.000
228	A	302	ASN	0	0.003	-0.005	28.501	0.010	0.010	0.000	0.000	0.000	0.000
229	A	303	LEU	0	0.021	-0.002	23.900	0.009	0.009	0.000	0.000	0.000	0.000
230	A	304	THR	0	-0.040	-0.015	24.578	0.022	0.022	0.000	0.000	0.000	0.000
231	A	305	MET	0	-0.021	0.004	25.813	0.015	0.015	0.000	0.000	0.000	0.000
232	A	306	HIS	0	0.053	0.024	27.316	0.020	0.020	0.000	0.000	0.000	0.000
233	A	307	ILE	0	0.005	0.010	21.032	0.013	0.013	0.000	0.000	0.000	0.000
234	A	308	VAL	0	-0.020	0.002	23.812	0.031	0.031	0.000	0.000	0.000	0.000
235	A	309	ALA	0	-0.004	-0.003	25.336	0.012	0.012	0.000	0.000	0.000	0.000
236	A	310	ALA	0	-0.032	-0.017	24.618	0.003	0.003	0.000	0.000	0.000	0.000
237	A	311	ALA	0	0.024	0.007	22.147	0.014	0.014	0.000	0.000	0.000	0.000
238	A	312	ARG	1	0.765	0.864	23.627	-0.308	-0.308	0.000	0.000	0.000	0.000
239	A	313	ALA	0	0.008	0.007	26.624	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	314	ALA	0	-0.007	0.007	23.439	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	315	GLY	0	0.063	0.027	23.974	0.041	0.041	0.000	0.000	0.000	0.000
242	A	316	ILE	0	-0.061	-0.017	19.519	0.028	0.028	0.000	0.000	0.000	0.000
243	A	317	ILE	0	-0.012	-0.008	22.631	-0.046	-0.046	0.000	0.000	0.000	0.000
244	A	318	VAL	0	0.010	0.015	20.088	0.035	0.035	0.000	0.000	0.000	0.000
245	A	319	ASN	0	-0.033	-0.046	22.513	-0.009	-0.009	0.000	0.000	0.000	0.000
246	A	320	TRP	0	-0.006	-0.030	23.014	0.007	0.007	0.000	0.000	0.000	0.000
247	A	321	ASP	-1	-0.761	-0.871	22.475	0.193	0.193	0.000	0.000	0.000	0.000
248	A	322	ASP	-1	-0.699	-0.817	18.787	0.452	0.452	0.000	0.000	0.000	0.000
249	A	323	PHE	0	0.011	-0.002	18.695	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	324	SER	0	0.009	0.004	20.148	-0.034	-0.034	0.000	0.000	0.000	0.000
251	A	325	GLU	-1	-0.810	-0.884	17.580	0.255	0.255	0.000	0.000	0.000	0.000
252	A	326	LEU	0	0.017	0.013	13.867	-0.026	-0.026	0.000	0.000	0.000	0.000
253	A	327	SER	0	0.018	0.007	16.042	-0.060	-0.060	0.000	0.000	0.000	0.000
254	A	328	ASP	-1	-0.876	-0.915	17.925	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	329	ALA	0	-0.033	-0.013	12.577	-0.059	-0.059	0.000	0.000	0.000	0.000
256	A	330	VAL	0	-0.048	-0.013	13.465	-0.081	-0.081	0.000	0.000	0.000	0.000
257	A	331	PRO	0	-0.007	0.005	14.031	0.017	0.017	0.000	0.000	0.000	0.000
258	A	332	LEU	0	-0.026	-0.007	16.931	0.041	0.041	0.000	0.000	0.000	0.000
259	A	333	LEU	0	0.013	-0.030	15.408	-0.034	-0.034	0.000	0.000	0.000	0.000
260	A	334	ALA	0	-0.032	-0.013	19.882	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	335	ARG	1	0.776	0.880	23.108	0.081	0.081	0.000	0.000	0.000	0.000
262	A	336	VAL	0	0.037	0.013	25.899	0.000	0.000	0.000	0.000	0.000	0.000
263	A	337	TYR	0	-0.008	-0.014	28.653	0.006	0.006	0.000	0.000	0.000	0.000
264	A	338	PRO	0	-0.033	-0.005	30.796	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	339	ASN	0	-0.100	-0.048	28.392	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	340	GLY	0	0.048	0.022	30.168	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	341	HIS	0	-0.001	-0.021	32.715	0.009	0.009	0.000	0.000	0.000	0.000
268	A	342	ALA	0	0.024	0.043	30.300	0.005	0.005	0.000	0.000	0.000	0.000
269	A	343	ASP	-1	-0.836	-0.898	31.259	0.030	0.030	0.000	0.000	0.000	0.000
270	A	344	ILE	0	-0.006	-0.013	26.391	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	345	ASN	0	-0.011	-0.013	28.638	0.002	0.002	0.000	0.000	0.000	0.000
272	A	346	HIS	0	-0.017	-0.011	30.037	0.003	0.003	0.000	0.000	0.000	0.000
273	A	347	PHE	0	0.001	-0.010	21.740	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	348	HIS	0	-0.090	-0.063	24.760	-0.010	-0.010	0.000	0.000	0.000	0.000
275	A	349	ALA	0	0.006	0.005	25.813	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	350	ALA	0	-0.028	-0.001	25.395	-0.010	-0.010	0.000	0.000	0.000	0.000
277	A	351	GLY	0	0.023	-0.003	22.074	-0.025	-0.025	0.000	0.000	0.000	0.000
278	A	352	GLY	0	0.037	0.030	21.831	0.017	0.017	0.000	0.000	0.000	0.000
279	A	353	MET	0	-0.024	-0.010	18.654	-0.022	-0.022	0.000	0.000	0.000	0.000
280	A	354	ALA	0	0.025	0.028	17.778	0.013	0.013	0.000	0.000	0.000	0.000
281	A	355	PHE	0	-0.008	0.000	16.595	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	356	LEU	0	0.007	-0.002	15.652	-0.028	-0.028	0.000	0.000	0.000	0.000
283	A	357	ILE	0	0.000	-0.011	13.077	-0.020	-0.020	0.000	0.000	0.000	0.000
284	A	358	LYS	1	0.866	0.925	12.035	0.342	0.342	0.000	0.000	0.000	0.000
285	A	359	GLU	-1	-0.843	-0.911	10.669	-0.464	-0.464	0.000	0.000	0.000	0.000
286	A	360	LEU	0	-0.005	-0.011	10.408	-0.140	-0.140	0.000	0.000	0.000	0.000
287	A	361	LEU	0	-0.019	-0.014	7.902	-0.100	-0.100	0.000	0.000	0.000	0.000
288	A	362	ASP	-1	-0.838	-0.894	6.216	-0.577	-0.577	0.000	0.000	0.000	0.000
289	A	363	ALA	0	-0.051	-0.014	6.060	-0.483	-0.483	0.000	0.000	0.000	0.000
290	A	364	GLY	0	0.019	0.025	4.981	-0.520	-0.520	0.000	0.000	0.000	0.000
291	A	365	LEU	0	-0.045	-0.043	5.663	0.648	0.648	0.000	0.000	0.000	0.000
292	A	366	LEU	0	-0.044	-0.008	8.161	0.186	0.186	0.000	0.000	0.000	0.000
293	A	367	HIS	0	0.028	0.005	6.779	0.602	0.602	0.000	0.000	0.000	0.000
294	A	368	GLU	-1	-0.801	-0.912	6.268	0.750	0.750	0.000	0.000	0.000	0.000
295	A	369	ASP	-1	-0.842	-0.894	7.467	3.072	3.072	0.000	0.000	0.000	0.000
296	A	370	VAL	0	-0.001	-0.004	9.036	-0.089	-0.089	0.000	0.000	0.000	0.000
297	A	371	ASN	0	0.003	-0.016	12.466	-0.075	-0.075	0.000	0.000	0.000	0.000
298	A	372	THR	0	-0.001	0.000	15.314	-0.052	-0.052	0.000	0.000	0.000	0.000
299	A	373	VAL	0	0.039	0.014	17.987	-0.018	-0.018	0.000	0.000	0.000	0.000
300	A	374	ALA	0	-0.013	0.004	19.444	-0.042	-0.042	0.000	0.000	0.000	0.000
301	A	375	GLY	0	-0.044	-0.026	18.924	-0.029	-0.029	0.000	0.000	0.000	0.000
302	A	376	TYR	0	0.018	0.022	11.330	0.043	0.043	0.000	0.000	0.000	0.000
303	A	377	GLY	0	0.037	0.039	11.366	-0.062	-0.062	0.000	0.000	0.000	0.000
304	A	378	LEU	0	0.023	0.001	10.597	-0.156	-0.156	0.000	0.000	0.000	0.000
305	A	379	ARG	1	0.865	0.915	7.418	-0.460	-0.460	0.000	0.000	0.000	0.000
306	A	380	ARG	1	0.864	0.942	12.334	-0.658	-0.658	0.000	0.000	0.000	0.000
307	A	381	TYR	0	-0.057	-0.059	15.045	-0.045	-0.045	0.000	0.000	0.000	0.000
308	A	382	THR	0	-0.096	-0.043	13.150	-0.057	-0.057	0.000	0.000	0.000	0.000
309	A	383	GLN	0	-0.037	-0.025	16.363	-0.020	-0.020	0.000	0.000	0.000	0.000
310	A	384	GLU	-1	-0.856	-0.926	19.549	0.076	0.076	0.000	0.000	0.000	0.000
311	A	385	PRO	0	-0.070	-0.011	23.085	-0.006	-0.006	0.000	0.000	0.000	0.000
312	A	386	LYS	1	0.886	0.926	26.168	-0.073	-0.073	0.000	0.000	0.000	0.000
313	A	387	LEU	0	-0.018	-0.010	29.275	0.012	0.012	0.000	0.000	0.000	0.000
314	A	388	LEU	0	0.011	0.006	29.438	-0.009	-0.009	0.000	0.000	0.000	0.000
315	A	389	ASP	-1	-0.860	-0.928	33.765	0.039	0.039	0.000	0.000	0.000	0.000
316	A	390	GLY	0	-0.061	-0.025	36.776	0.002	0.002	0.000	0.000	0.000	0.000
317	A	391	GLU	-1	-0.905	-0.940	31.535	0.102	0.102	0.000	0.000	0.000	0.000
318	A	392	LEU	0	-0.062	-0.028	28.527	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	393	ARG	1	0.850	0.907	27.692	-0.075	-0.075	0.000	0.000	0.000	0.000
320	A	394	TRP	0	-0.003	-0.013	22.265	0.000	0.000	0.000	0.000	0.000	0.000
321	A	395	VAL	0	-0.028	-0.011	23.407	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	396	ASP	-1	-0.853	-0.920	19.107	0.096	0.096	0.000	0.000	0.000	0.000
323	A	397	GLY	0	0.003	0.012	19.145	-0.014	-0.014	0.000	0.000	0.000	0.000
324	A	398	PRO	0	-0.025	-0.009	19.402	-0.023	-0.023	0.000	0.000	0.000	0.000
325	A	399	THR	0	0.009	-0.012	16.272	0.007	0.007	0.000	0.000	0.000	0.000
326	A	400	VAL	0	-0.038	-0.015	17.533	-0.047	-0.047	0.000	0.000	0.000	0.000
327	A	401	SER	0	-0.017	-0.015	20.249	0.035	0.035	0.000	0.000	0.000	0.000
328	A	402	LEU	0	-0.027	-0.022	22.322	-0.015	-0.015	0.000	0.000	0.000	0.000
329	A	403	ASP	-1	-0.795	-0.909	25.391	-0.064	-0.064	0.000	0.000	0.000	0.000
330	A	404	THR	0	0.032	0.016	23.182	0.006	0.006	0.000	0.000	0.000	0.000
331	A	405	GLU	-1	-0.912	-0.922	25.413	-0.088	-0.088	0.000	0.000	0.000	0.000
332	A	406	VAL	0	-0.033	-0.011	26.399	0.011	0.011	0.000	0.000	0.000	0.000
333	A	407	LEU	0	-0.044	-0.012	20.213	0.014	0.014	0.000	0.000	0.000	0.000
334	A	408	THR	0	-0.024	-0.001	19.832	-0.023	-0.023	0.000	0.000	0.000	0.000
335	A	409	SER	0	0.039	0.029	16.132	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	410	VAL	0	0.004	-0.017	11.351	0.020	0.020	0.000	0.000	0.000	0.000
337	A	411	ALA	0	-0.031	-0.003	14.477	-0.024	-0.024	0.000	0.000	0.000	0.000
338	A	412	THR	0	-0.057	-0.028	15.416	0.000	0.000	0.000	0.000	0.000	0.000
339	A	413	PRO	0	0.010	0.030	17.401	0.041	0.041	0.000	0.000	0.000	0.000
340	A	414	PHE	0	-0.019	-0.006	19.579	0.003	0.003	0.000	0.000	0.000	0.000
341	A	415	GLN	0	-0.062	-0.050	21.252	0.018	0.018	0.000	0.000	0.000	0.000
342	A	416	ASN	0	0.018	0.015	17.404	0.035	0.035	0.000	0.000	0.000	0.000
343	A	417	ASN	0	-0.025	-0.009	17.294	0.014	0.014	0.000	0.000	0.000	0.000
344	A	418	GLY	0	0.096	0.044	19.179	0.001	0.001	0.000	0.000	0.000	0.000
345	A	419	GLY	0	-0.049	-0.022	20.885	0.016	0.016	0.000	0.000	0.000	0.000
346	A	420	LEU	0	-0.035	-0.026	22.846	0.005	0.005	0.000	0.000	0.000	0.000
347	A	421	LYS	1	0.814	0.886	21.998	-0.053	-0.053	0.000	0.000	0.000	0.000
348	A	422	LEU	0	-0.038	-0.020	25.595	0.004	0.004	0.000	0.000	0.000	0.000
349	A	423	LEU	0	-0.051	-0.009	27.319	-0.013	-0.013	0.000	0.000	0.000	0.000
350	A	424	LYS	1	0.892	0.926	26.295	-0.136	-0.136	0.000	0.000	0.000	0.000
351	A	425	GLY	0	0.078	0.043	32.343	-0.011	-0.011	0.000	0.000	0.000	0.000
352	A	426	ASN	0	0.010	0.001	35.831	0.009	0.009	0.000	0.000	0.000	0.000
353	A	427	LEU	0	-0.001	0.004	38.396	0.003	0.003	0.000	0.000	0.000	0.000
354	A	428	GLY	0	-0.018	0.010	36.391	0.004	0.004	0.000	0.000	0.000	0.000
355	A	429	ARG	1	0.736	0.820	26.841	-0.191	-0.191	0.000	0.000	0.000	0.000
356	A	430	ALA	0	0.028	0.008	31.999	0.000	0.000	0.000	0.000	0.000	0.000
357	A	431	VAL	0	0.002	0.004	27.598	0.006	0.006	0.000	0.000	0.000	0.000
358	A	432	ILE	0	0.021	0.015	28.824	-0.010	-0.010	0.000	0.000	0.000	0.000
359	A	433	LYS	1	0.869	0.948	25.192	-0.047	-0.047	0.000	0.000	0.000	0.000
360	A	434	VAL	0	0.021	-0.006	26.633	-0.007	-0.007	0.000	0.000	0.000	0.000
361	A	435	SER	0	0.035	0.011	25.090	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	436	ALA	0	0.003	0.023	27.418	-0.014	-0.014	0.000	0.000	0.000	0.000
363	A	437	VAL	0	-0.019	0.014	30.517	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	438	GLN	0	0.035	0.016	31.055	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	439	PRO	0	0.061	0.012	29.829	0.008	0.008	0.000	0.000	0.000	0.000
366	A	440	GLN	0	0.001	0.008	32.269	0.001	0.001	0.000	0.000	0.000	0.000
367	A	441	HIS	0	0.010	-0.009	35.233	0.006	0.006	0.000	0.000	0.000	0.000
368	A	442	ARG	1	0.886	0.946	26.527	0.048	0.048	0.000	0.000	0.000	0.000
369	A	443	VAL	0	0.013	0.024	33.777	0.006	0.006	0.000	0.000	0.000	0.000
370	A	444	VAL	0	-0.049	-0.017	36.265	-0.006	-0.006	0.000	0.000	0.000	0.000
371	A	445	GLU	-1	-0.817	-0.893	39.684	0.017	0.017	0.000	0.000	0.000	0.000
372	A	446	ALA	0	-0.009	0.005	42.300	-0.004	-0.004	0.000	0.000	0.000	0.000
373	A	447	PRO	0	0.006	0.008	45.414	0.004	0.004	0.000	0.000	0.000	0.000
374	A	448	ALA	0	-0.013	0.006	46.649	0.000	0.000	0.000	0.000	0.000	0.000
375	A	449	VAL	0	-0.006	-0.014	47.203	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	450	VAL	0	-0.009	0.004	47.644	0.003	0.003	0.000	0.000	0.000	0.000
377	A	451	ILE	0	-0.047	-0.018	47.427	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	452	ASP	-1	-0.816	-0.901	47.731	0.054	0.054	0.000	0.000	0.000	0.000
379	A	453	ASP	-1	-0.779	-0.894	48.433	0.053	0.053	0.000	0.000	0.000	0.000
380	A	454	GLN	0	0.073	0.031	44.513	-0.006	-0.006	0.000	0.000	0.000	0.000
381	A	455	ASN	0	-0.092	-0.060	47.489	-0.006	-0.006	0.000	0.000	0.000	0.000
382	A	456	LYS	1	0.853	0.924	50.831	-0.050	-0.050	0.000	0.000	0.000	0.000
383	A	457	LEU	0	0.014	0.021	46.361	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	458	ASP	-1	-0.810	-0.890	50.545	0.020	0.020	0.000	0.000	0.000	0.000
385	A	459	ALA	0	0.028	0.011	52.588	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	460	LEU	0	0.036	0.029	51.357	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	461	PHE	0	-0.011	-0.012	48.987	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	462	LYS	1	0.818	0.882	53.010	-0.023	-0.023	0.000	0.000	0.000	0.000
389	A	463	SER	0	-0.066	-0.026	56.384	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	464	GLY	0	0.021	0.013	55.334	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	465	ALA	0	0.013	0.012	54.502	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	466	LEU	0	0.002	-0.011	48.786	0.001	0.001	0.000	0.000	0.000	0.000
393	A	467	ASP	-1	-0.842	-0.886	49.871	0.002	0.002	0.000	0.000	0.000	0.000
394	A	468	ARG	1	0.853	0.904	50.221	-0.017	-0.017	0.000	0.000	0.000	0.000
395	A	469	ASP	-1	-0.791	-0.882	46.237	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	470	CYS	0	-0.104	-0.062	45.765	0.002	0.002	0.000	0.000	0.000	0.000
397	A	471	VAL	0	0.014	0.013	41.451	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	472	VAL	0	0.002	-0.005	43.779	0.002	0.002	0.000	0.000	0.000	0.000
399	A	473	VAL	0	-0.005	-0.015	43.136	0.004	0.004	0.000	0.000	0.000	0.000
400	A	474	VAL	0	-0.014	-0.012	43.118	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	475	LYS	1	0.919	0.965	43.043	-0.050	-0.050	0.000	0.000	0.000	0.000
402	A	476	GLY	0	0.007	0.001	44.650	-0.003	-0.003	0.000	0.000	0.000	0.000
403	A	477	GLN	0	-0.074	-0.044	41.821	0.001	0.001	0.000	0.000	0.000	0.000
404	A	478	GLY	0	0.076	0.045	39.468	0.004	0.004	0.000	0.000	0.000	0.000
405	A	479	PRO	0	-0.035	-0.041	36.816	-0.004	-0.004	0.000	0.000	0.000	0.000
406	A	480	LYS	1	0.882	0.935	39.675	-0.133	-0.133	0.000	0.000	0.000	0.000
407	A	481	ALA	0	-0.044	-0.005	42.700	-0.005	-0.005	0.000	0.000	0.000	0.000
408	A	482	ASN	0	0.030	-0.009	43.676	0.001	0.001	0.000	0.000	0.000	0.000
409	A	483	GLY	0	0.021	0.020	41.497	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	484	MET	0	-0.068	0.002	34.739	0.005	0.005	0.000	0.000	0.000	0.000
411	A	485	PRO	0	0.014	0.017	38.881	0.004	0.004	0.000	0.000	0.000	0.000
412	A	486	GLU	-1	-0.832	-0.922	35.710	0.093	0.093	0.000	0.000	0.000	0.000
413	A	487	LEU	0	-0.052	-0.027	39.228	-0.006	-0.006	0.000	0.000	0.000	0.000
414	A	488	HIS	0	0.004	-0.018	38.364	-0.008	-0.008	0.000	0.000	0.000	0.000
415	A	489	LYS	1	0.849	0.917	42.070	-0.044	-0.044	0.000	0.000	0.000	0.000
416	A	490	LEU	0	0.034	0.020	41.512	-0.003	-0.003	0.000	0.000	0.000	0.000
417	A	491	THR	0	0.030	0.001	37.856	-0.003	-0.003	0.000	0.000	0.000	0.000
418	A	492	PRO	0	0.006	0.012	41.220	-0.005	-0.005	0.000	0.000	0.000	0.000
419	A	493	LEU	0	0.030	0.019	43.705	-0.004	-0.004	0.000	0.000	0.000	0.000
420	A	494	LEU	0	0.072	0.039	42.563	-0.004	-0.004	0.000	0.000	0.000	0.000
421	A	495	GLY	0	0.013	0.008	41.496	-0.003	-0.003	0.000	0.000	0.000	0.000
422	A	496	SER	0	-0.036	-0.029	42.299	-0.004	-0.004	0.000	0.000	0.000	0.000
423	A	497	LEU	0	-0.009	-0.008	45.740	-0.003	-0.003	0.000	0.000	0.000	0.000
424	A	498	GLN	0	0.019	-0.006	37.624	0.001	0.001	0.000	0.000	0.000	0.000
425	A	499	ASP	-1	-0.842	-0.896	42.281	-0.016	-0.016	0.000	0.000	0.000	0.000
426	A	500	LYS	1	0.761	0.875	44.355	-0.004	-0.004	0.000	0.000	0.000	0.000
427	A	501	GLY	0	-0.023	-0.005	45.139	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	502	PHE	0	-0.033	0.007	45.880	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	503	LYS	1	0.850	0.905	38.792	0.013	0.013	0.000	0.000	0.000	0.000
430	A	504	VAL	0	-0.024	-0.014	42.056	0.003	0.003	0.000	0.000	0.000	0.000
431	A	505	ALA	0	-0.001	-0.001	38.795	-0.002	-0.002	0.000	0.000	0.000	0.000
432	A	506	LEU	0	-0.037	-0.009	38.624	0.002	0.002	0.000	0.000	0.000	0.000
433	A	507	MET	0	0.037	0.036	38.323	0.003	0.003	0.000	0.000	0.000	0.000
434	A	508	THR	0	-0.034	-0.022	38.158	0.000	0.000	0.000	0.000	0.000	0.000
435	A	509	ASP	-1	-0.727	-0.870	37.904	0.086	0.086	0.000	0.000	0.000	0.000
436	A	510	GLY	0	0.026	0.028	38.237	0.008	0.008	0.000	0.000	0.000	0.000
437	A	511	ARG	1	0.782	0.867	34.525	-0.107	-0.107	0.000	0.000	0.000	0.000
438	A	512	MET	0	0.065	0.037	35.874	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	513	SER	0	0.015	-0.006	35.989	0.007	0.007	0.000	0.000	0.000	0.000
440	A	514	GLY	0	0.017	0.027	32.325	0.006	0.006	0.000	0.000	0.000	0.000
441	A	515	ALA	0	0.005	0.000	30.732	0.004	0.004	0.000	0.000	0.000	0.000
442	A	516	SER	0	0.013	0.004	29.263	0.005	0.005	0.000	0.000	0.000	0.000
443	A	517	GLY	0	0.009	0.010	31.721	-0.006	-0.006	0.000	0.000	0.000	0.000
444	A	518	LYS	1	0.832	0.876	33.432	0.008	0.008	0.000	0.000	0.000	0.000
445	A	519	VAL	0	-0.042	0.004	35.535	-0.005	-0.005	0.000	0.000	0.000	0.000
446	A	520	PRO	0	-0.019	0.013	34.544	0.006	0.006	0.000	0.000	0.000	0.000
447	A	521	ALA	0	0.037	-0.005	34.366	0.002	0.002	0.000	0.000	0.000	0.000
448	A	522	ALA	0	0.006	0.012	33.807	0.005	0.005	0.000	0.000	0.000	0.000
449	A	523	ILE	0	-0.021	-0.021	31.591	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	524	HIS	1	0.848	0.915	30.555	-0.118	-0.118	0.000	0.000	0.000	0.000
451	A	525	LEU	0	0.006	0.022	34.514	0.010	0.010	0.000	0.000	0.000	0.000
452	A	526	THR	0	-0.034	-0.005	34.541	0.004	0.004	0.000	0.000	0.000	0.000
453	A	527	PRO	0	0.063	-0.003	36.381	0.002	0.002	0.000	0.000	0.000	0.000
454	A	528	GLU	-1	-0.771	-0.894	38.986	0.101	0.101	0.000	0.000	0.000	0.000
455	A	529	ALA	0	-0.004	-0.016	40.906	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	530	ILE	0	-0.024	-0.024	44.555	-0.002	-0.002	0.000	0.000	0.000	0.000
457	A	531	ASP	-1	-0.853	-0.898	40.504	0.123	0.123	0.000	0.000	0.000	0.000
458	A	532	GLY	0	-0.036	-0.011	43.743	0.002	0.002	0.000	0.000	0.000	0.000
459	A	533	GLY	0	-0.017	0.008	41.965	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	534	LEU	0	0.026	0.005	42.207	-0.005	-0.005	0.000	0.000	0.000	0.000
461	A	535	ILE	0	0.023	0.009	41.332	-0.006	-0.006	0.000	0.000	0.000	0.000
462	A	536	ALA	0	-0.056	-0.033	43.834	-0.005	-0.005	0.000	0.000	0.000	0.000
463	A	537	LYS	1	0.864	0.921	46.900	-0.063	-0.063	0.000	0.000	0.000	0.000
464	A	538	VAL	0	-0.012	0.021	44.631	-0.003	-0.003	0.000	0.000	0.000	0.000
465	A	539	GLN	0	-0.040	-0.024	47.961	0.002	0.002	0.000	0.000	0.000	0.000
466	A	540	ASP	-1	-0.852	-0.937	50.222	0.033	0.033	0.000	0.000	0.000	0.000
467	A	541	GLY	0	-0.044	-0.017	50.871	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	542	ASP	-1	-0.717	-0.820	47.703	0.036	0.036	0.000	0.000	0.000	0.000
469	A	543	LEU	0	0.007	0.006	45.619	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	544	ILE	0	0.006	0.004	40.813	0.005	0.005	0.000	0.000	0.000	0.000
471	A	545	ARG	1	0.809	0.878	37.635	-0.025	-0.025	0.000	0.000	0.000	0.000
472	A	546	VAL	0	-0.025	-0.019	35.182	0.007	0.007	0.000	0.000	0.000	0.000
473	A	547	ASP	-1	-0.782	-0.898	33.092	-0.004	-0.004	0.000	0.000	0.000	0.000
474	A	548	ALA	0	-0.005	-0.019	30.297	0.008	0.008	0.000	0.000	0.000	0.000
475	A	549	LEU	0	-0.074	-0.026	28.533	-0.003	-0.003	0.000	0.000	0.000	0.000
476	A	550	THR	0	-0.050	-0.046	28.471	0.001	0.001	0.000	0.000	0.000	0.000
477	A	551	GLY	0	0.006	0.014	29.013	0.010	0.010	0.000	0.000	0.000	0.000
478	A	552	GLU	-1	-0.813	-0.850	29.903	0.048	0.048	0.000	0.000	0.000	0.000
479	A	553	LEU	0	-0.028	-0.029	33.489	-0.006	-0.006	0.000	0.000	0.000	0.000
480	A	554	SER	0	-0.033	-0.051	36.065	0.009	0.009	0.000	0.000	0.000	0.000
481	A	555	LEU	0	-0.022	-0.009	39.366	-0.005	-0.005	0.000	0.000	0.000	0.000
482	A	556	LEU	0	-0.042	-0.023	41.602	0.002	0.002	0.000	0.000	0.000	0.000
483	A	557	VAL	0	0.000	-0.001	44.955	-0.003	-0.003	0.000	0.000	0.000	0.000
484	A	558	SER	0	0.000	-0.008	46.357	0.003	0.003	0.000	0.000	0.000	0.000
485	A	559	ASP	-1	-0.842	-0.932	44.911	0.060	0.060	0.000	0.000	0.000	0.000
486	A	560	THR	0	-0.030	-0.023	47.787	0.001	0.001	0.000	0.000	0.000	0.000
487	A	561	GLU	-1	-0.820	-0.897	51.290	0.035	0.035	0.000	0.000	0.000	0.000
488	A	562	LEU	0	0.038	0.027	46.097	0.001	0.001	0.000	0.000	0.000	0.000
489	A	563	ALA	0	-0.058	-0.024	50.295	0.003	0.003	0.000	0.000	0.000	0.000
490	A	564	THR	0	-0.089	-0.038	52.233	0.000	0.000	0.000	0.000	0.000	0.000
491	A	565	ARG	1	0.720	0.829	50.089	-0.041	-0.041	0.000	0.000	0.000	0.000
492	A	566	THR	0	-0.017	-0.013	53.220	0.004	0.004	0.000	0.000	0.000	0.000
493	A	567	ALA	0	-0.013	-0.006	50.107	-0.002	-0.002	0.000	0.000	0.000	0.000
494	A	568	THR	0	0.012	0.005	52.016	-0.001	-0.001	0.000	0.000	0.000	0.000
495	A	569	GLU	-1	-0.941	-0.971	52.343	0.060	0.060	0.000	0.000	0.000	0.000
496	A	570	ILE	0	-0.021	-0.012	48.254	-0.002	-0.002	0.000	0.000	0.000	0.000
497	A	571	ASP	-1	-0.822	-0.897	52.333	0.057	0.057	0.000	0.000	0.000	0.000
498	A	572	LEU	0	0.020	0.003	48.177	0.000	0.000	0.000	0.000	0.000	0.000
499	A	573	ARG	1	0.888	0.934	51.989	-0.051	-0.051	0.000	0.000	0.000	0.000
500	A	574	HIS	0	0.022	0.005	54.057	0.002	0.002	0.000	0.000	0.000	0.000
501	A	575	SER	0	-0.037	-0.036	48.354	-0.001	-0.001	0.000	0.000	0.000	0.000
502	A	576	ARG	1	0.763	0.874	47.141	-0.080	-0.080	0.000	0.000	0.000	0.000
503	A	577	TYR	0	-0.021	-0.001	51.533	0.002	0.002	0.000	0.000	0.000	0.000
504	A	578	GLY	0	0.033	0.028	53.271	-0.002	-0.002	0.000	0.000	0.000	0.000
505	A	579	MET	0	-0.033	-0.036	49.942	0.001	0.001	0.000	0.000	0.000	0.000
506	A	580	GLY	0	0.083	0.051	49.604	0.003	0.003	0.000	0.000	0.000	0.000
507	A	581	ARG	1	0.747	0.865	47.610	-0.067	-0.067	0.000	0.000	0.000	0.000
508	A	582	GLU	-1	-0.791	-0.918	49.309	0.079	0.079	0.000	0.000	0.000	0.000
509	A	583	LEU	0	-0.048	-0.012	48.728	0.001	0.001	0.000	0.000	0.000	0.000
510	A	584	PHE	0	0.029	0.013	42.913	0.004	0.004	0.000	0.000	0.000	0.000
511	A	585	GLY	0	-0.038	-0.012	45.558	0.004	0.004	0.000	0.000	0.000	0.000
512	A	586	VAL	0	0.053	0.019	45.481	0.001	0.001	0.000	0.000	0.000	0.000
513	A	587	LEU	0	0.048	0.028	41.220	0.004	0.004	0.000	0.000	0.000	0.000
514	A	588	ARG	1	0.911	0.960	41.701	-0.091	-0.091	0.000	0.000	0.000	0.000
515	A	589	SER	0	-0.016	-0.014	42.437	0.000	0.000	0.000	0.000	0.000	0.000
516	A	590	ASN	0	-0.069	-0.045	41.171	0.001	0.001	0.000	0.000	0.000	0.000
517	A	591	LEU	0	-0.031	0.008	37.332	0.008	0.008	0.000	0.000	0.000	0.000
518	A	592	SER	0	-0.016	-0.018	33.289	-0.006	-0.006	0.000	0.000	0.000	0.000
519	A	593	SER	0	0.038	0.023	32.986	-0.002	-0.002	0.000	0.000	0.000	0.000
520	A	594	PRO	0	0.068	0.009	32.478	0.013	0.013	0.000	0.000	0.000	0.000
521	A	595	GLU	-1	-0.763	-0.830	27.521	0.223	0.223	0.000	0.000	0.000	0.000
522	A	596	THR	0	-0.019	-0.004	28.152	0.019	0.019	0.000	0.000	0.000	0.000
523	A	597	GLY	0	0.032	0.011	29.649	0.009	0.009	0.000	0.000	0.000	0.000
524	A	598	ALA	0	-0.046	-0.026	30.249	-0.006	-0.006	0.000	0.000	0.000	0.000
525	A	599	ARG	1	0.775	0.873	30.586	-0.250	-0.250	0.000	0.000	0.000	0.000
526	A	600	SER	0	-0.047	-0.035	34.413	-0.011	-0.011	0.000	0.000	0.000	0.000
527	A	601	THR	0	-0.021	-0.008	34.400	0.001	0.001	0.000	0.000	0.000	0.000
528	A	602	SER	0	-0.009	-0.007	34.705	-0.001	-0.001	0.000	0.000	0.000	0.000
529	A	603	ALA	0	-0.011	0.000	29.923	0.000	0.000	0.000	0.000	0.000	0.000
530	A	604	ILE	0	0.050	0.009	30.702	-0.009	-0.009	0.000	0.000	0.000	0.000
531	A	605	ASP	-1	-0.754	-0.860	29.080	0.327	0.327	0.000	0.000	0.000	0.000
532	A	606	GLU	-1	-0.806	-0.865	31.372	0.251	0.251	0.000	0.000	0.000	0.000
533	A	607	LEU	0	-0.048	-0.028	33.876	-0.017	-0.017	0.000	0.000	0.000	0.000
534	A	608	TYR	0	-0.087	-0.043	32.452	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)