FMO DATABASE

FMODB ID: 6NMYZ

Calculation Name: 4GHK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4GHK

Chain ID: A

ChEMBL ID:

UniProt ID: Q2SZ88

Base Structure: X-ray

Registration Date: 2023-09-20

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	413
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6433732.540867
FMO2-HF: Nuclear repulsion	6278390.63121
FMO2-HF: Total energy	-155341.909657
FMO2-MP2: Total energy	-155794.633278

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:2:ASP)

Summations of interaction energy for fragment #1(A:2:ASP)

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.
57.362	58.517	7.426	-3.754	-4.827	-0.013

Interaction energy analysis for fragmet #1(A:2:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.941 / q_NPA : -0.980

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	4	ASP	-1	-0.802	-0.893	3.062	24.120	26.366	0.030	-0.950	-1.326	0.004
4	A	5	GLN	0	-0.007	-0.012	1.974	-3.499	-5.580	7.394	-2.435	-2.878	-0.018
5	A	6	TYR	0	-0.014	-0.020	3.778	-7.530	-6.540	0.002	-0.369	-0.623	0.001
6	A	7	MET	0	0.029	0.019	5.600	-6.583	-6.583	0.000	0.000	0.000	0.000
7	A	8	THR	0	-0.049	-0.033	7.448	-4.996	-4.996	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.899	-0.925	8.126	26.715	26.715	0.000	0.000	0.000	0.000
9	A	10	VAL	0	0.043	0.033	9.536	-3.318	-3.318	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.051	0.020	11.666	-2.539	-2.539	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.909	0.942	11.059	-25.218	-25.218	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.796	0.892	10.704	-28.161	-28.161	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.048	0.032	15.499	-1.392	-1.392	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.787	0.857	17.482	-15.781	-15.781	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.843	0.931	15.291	-19.950	-19.950	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.008	-0.005	19.546	-0.914	-0.914	0.000	0.000	0.000	0.000
17	A	18	SER	0	0.006	-0.015	21.275	-1.009	-1.009	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.905	0.950	23.575	-13.415	-13.415	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.022	-0.030	24.851	-0.673	-0.673	0.000	0.000	0.000	0.000
20	A	21	ILE	0	0.006	0.023	24.554	-0.477	-0.477	0.000	0.000	0.000	0.000
21	A	22	ALA	0	0.007	0.011	27.130	-0.455	-0.455	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.841	0.930	27.258	-11.596	-11.596	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.014	0.019	29.623	-0.375	-0.375	0.000	0.000	0.000	0.000
24	A	25	SER	0	0.031	0.009	31.632	-0.113	-0.113	0.000	0.000	0.000	0.000
25	A	26	THR	0	0.055	-0.016	34.086	0.138	0.138	0.000	0.000	0.000	0.000
26	A	27	ALA	0	-0.047	-0.019	35.712	0.100	0.100	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.024	0.016	31.899	0.065	0.065	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.844	0.922	30.250	-9.657	-9.657	0.000	0.000	0.000	0.000
29	A	30	ASN	0	0.068	0.028	31.534	0.400	0.400	0.000	0.000	0.000	0.000
30	A	31	ALA	0	-0.023	0.000	33.484	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	32	ALA	0	0.024	0.012	27.971	0.114	0.114	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.028	-0.003	28.979	0.218	0.218	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.789	-0.879	30.759	9.190	9.190	0.000	0.000	0.000	0.000
34	A	35	ALA	0	-0.020	-0.006	29.836	-0.076	-0.076	0.000	0.000	0.000	0.000
35	A	36	VAL	0	0.010	0.007	25.993	0.142	0.142	0.000	0.000	0.000	0.000
36	A	37	ALA	0	-0.030	-0.012	28.336	0.093	0.093	0.000	0.000	0.000	0.000
37	A	38	ARG	1	0.843	0.916	31.279	-9.944	-9.944	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.025	-0.020	27.123	-0.091	-0.091	0.000	0.000	0.000	0.000
39	A	40	ILE	0	-0.004	-0.004	26.846	0.186	0.186	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.843	-0.904	28.881	9.090	9.090	0.000	0.000	0.000	0.000
41	A	42	ARG	1	0.779	0.893	28.133	-11.227	-11.227	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.821	-0.911	25.180	12.502	12.502	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.035	0.025	27.252	0.350	0.350	0.000	0.000	0.000	0.000
44	A	45	GLY	0	-0.010	-0.004	28.670	0.135	0.135	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.011	-0.001	24.690	0.129	0.129	0.000	0.000	0.000	0.000
46	A	47	LEU	0	0.011	0.016	24.086	0.549	0.549	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.826	0.894	24.785	-9.896	-9.896	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.028	-0.002	25.419	-0.078	-0.078	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.006	0.004	20.688	0.119	0.119	0.000	0.000	0.000	0.000
50	A	51	ASN	0	0.057	0.024	22.279	-0.302	-0.302	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.024	0.032	24.230	-0.031	-0.031	0.000	0.000	0.000	0.000
52	A	53	ARG	1	0.732	0.814	19.130	-15.691	-15.691	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.718	-0.830	19.386	16.869	16.869	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.075	-0.044	22.117	-0.051	-0.051	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.057	-0.025	25.123	-0.275	-0.275	0.000	0.000	0.000	0.000
56	A	57	ARG	0	-0.086	-0.062	17.015	0.030	0.030	0.000	0.000	0.000	0.000
57	A	58	ALA	0	0.000	0.047	20.128	-0.342	-0.342	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.838	0.872	21.861	-13.916	-13.916	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.736	-0.824	25.339	10.193	10.193	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.853	0.895	28.087	-10.201	-10.201	0.000	0.000	0.000	0.000
61	A	62	GLY	0	-0.052	-0.015	31.084	-0.349	-0.349	0.000	0.000	0.000	0.000
62	A	63	LEU	0	-0.098	-0.071	25.778	0.034	0.034	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.913	-0.947	27.876	10.746	10.746	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.041	-0.001	30.116	-0.068	-0.068	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.031	0.020	32.220	-0.028	-0.028	0.000	0.000	0.000	0.000
66	A	67	PHE	0	-0.001	-0.023	22.943	-0.166	-0.166	0.000	0.000	0.000	0.000
67	A	68	VAL	0	0.079	0.040	27.970	0.238	0.238	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.885	-0.929	29.038	9.690	9.690	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.838	0.916	28.021	-11.038	-11.038	0.000	0.000	0.000	0.000
70	A	71	LEU	0	0.009	0.020	22.737	0.129	0.129	0.000	0.000	0.000	0.000
71	A	72	THR	0	-0.025	-0.025	26.095	0.282	0.282	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.015	-0.009	24.794	-0.306	-0.306	0.000	0.000	0.000	0.000
73	A	74	SER	0	0.060	0.022	28.766	-0.191	-0.191	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.829	-0.926	32.478	9.645	9.645	0.000	0.000	0.000	0.000
75	A	76	LYS	1	0.768	0.858	34.385	-8.905	-8.905	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.022	0.028	30.924	-0.116	-0.116	0.000	0.000	0.000	0.000
77	A	78	LEU	0	0.042	0.018	28.625	0.147	0.147	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.860	0.928	31.666	-8.505	-8.505	0.000	0.000	0.000	0.000
79	A	80	THR	0	0.056	0.017	33.697	-0.129	-0.129	0.000	0.000	0.000	0.000
80	A	81	MET	0	0.006	0.037	26.205	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.023	-0.011	31.216	0.099	0.099	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.832	-0.923	32.699	8.504	8.504	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.042	0.026	33.013	-0.164	-0.164	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.014	-0.001	28.151	-0.028	-0.028	0.000	0.000	0.000	0.000
85	A	86	ARG	1	0.734	0.811	32.237	-9.167	-9.167	0.000	0.000	0.000	0.000
86	A	87	GLN	0	0.000	0.009	35.769	-0.357	-0.357	0.000	0.000	0.000	0.000
87	A	88	VAL	0	0.036	0.015	31.424	-0.159	-0.159	0.000	0.000	0.000	0.000
88	A	89	ALA	0	-0.023	-0.011	34.590	-0.058	-0.058	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.101	-0.061	35.796	-0.223	-0.223	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.020	0.021	35.251	-0.194	-0.194	0.000	0.000	0.000	0.000
91	A	92	PRO	0	0.034	0.013	38.319	0.113	0.113	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.764	-0.862	35.553	9.572	9.572	0.000	0.000	0.000	0.000
93	A	94	PRO	0	-0.018	0.005	34.812	-0.166	-0.166	0.000	0.000	0.000	0.000
94	A	95	ILE	0	-0.028	-0.019	32.547	-0.078	-0.078	0.000	0.000	0.000	0.000
95	A	96	GLY	0	-0.019	-0.014	35.864	-0.133	-0.133	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.929	-0.955	37.754	7.420	7.420	0.000	0.000	0.000	0.000
97	A	98	MET	0	-0.045	-0.028	40.503	0.093	0.093	0.000	0.000	0.000	0.000
98	A	99	SER	0	0.064	0.040	43.000	-0.207	-0.207	0.000	0.000	0.000	0.000
99	A	100	ASN	0	-0.026	-0.033	45.448	-0.163	-0.163	0.000	0.000	0.000	0.000
100	A	101	LEU	0	0.075	0.047	44.999	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.901	0.961	48.435	-6.504	-6.504	0.000	0.000	0.000	0.000
102	A	103	TYR	0	0.034	0.015	50.919	0.064	0.064	0.000	0.000	0.000	0.000
103	A	104	ARG	1	0.904	0.952	50.277	-6.201	-6.201	0.000	0.000	0.000	0.000
104	A	105	PRO	0	0.040	0.011	53.722	-0.027	-0.027	0.000	0.000	0.000	0.000
105	A	106	SER	0	-0.009	-0.003	51.880	-0.073	-0.073	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.038	0.023	54.783	-0.019	-0.019	0.000	0.000	0.000	0.000
107	A	108	ILE	0	-0.041	-0.006	47.946	0.034	0.034	0.000	0.000	0.000	0.000
108	A	109	GLN	0	-0.018	-0.021	49.137	-0.117	-0.117	0.000	0.000	0.000	0.000
109	A	110	VAL	0	-0.025	-0.014	44.978	0.142	0.142	0.000	0.000	0.000	0.000
110	A	111	GLY	0	0.042	0.020	44.939	-0.154	-0.154	0.000	0.000	0.000	0.000
111	A	112	GLN	0	-0.036	-0.009	40.683	0.247	0.247	0.000	0.000	0.000	0.000
112	A	113	MET	0	-0.026	-0.019	37.389	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.908	0.957	35.819	-8.496	-8.496	0.000	0.000	0.000	0.000
114	A	115	VAL	0	-0.060	-0.038	32.237	-0.016	-0.016	0.000	0.000	0.000	0.000
115	A	116	PRO	0	0.071	0.040	28.425	-0.099	-0.099	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.045	-0.003	26.746	-0.067	-0.067	0.000	0.000	0.000	0.000
117	A	118	GLY	0	-0.021	-0.007	24.845	0.061	0.061	0.000	0.000	0.000	0.000
118	A	119	VAL	0	-0.061	-0.033	18.584	0.289	0.289	0.000	0.000	0.000	0.000
119	A	120	ILE	0	0.014	0.009	22.032	-0.153	-0.153	0.000	0.000	0.000	0.000
120	A	121	GLY	0	0.019	0.012	19.269	0.722	0.722	0.000	0.000	0.000	0.000
121	A	122	ILE	0	-0.024	-0.010	19.443	-0.831	-0.831	0.000	0.000	0.000	0.000
122	A	123	ILE	0	0.013	0.006	17.766	0.993	0.993	0.000	0.000	0.000	0.000
123	A	124	TYR	0	-0.044	-0.045	19.200	-0.649	-0.649	0.000	0.000	0.000	0.000
124	A	125	GLU	-1	-0.754	-0.846	20.313	12.400	12.400	0.000	0.000	0.000	0.000
125	A	126	SER	-1	-0.701	-0.849	21.304	15.418	15.418	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.775	0.855	22.530	-12.114	-12.114	0.000	0.000	0.000	0.000
127	A	128	PRO	0	0.017	0.005	22.681	0.143	0.143	0.000	0.000	0.000	0.000
128	A	129	ASN	0	-0.049	-0.047	23.732	0.305	0.305	0.000	0.000	0.000	0.000
129	A	130	VAL	0	0.014	0.016	23.819	-0.177	-0.177	0.000	0.000	0.000	0.000
130	A	131	THR	0	-0.004	0.016	19.888	0.164	0.164	0.000	0.000	0.000	0.000
131	A	132	ILE	0	0.012	0.001	22.451	0.139	0.139	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.844	-0.916	25.307	10.976	10.976	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.010	-0.009	23.858	-0.272	-0.272	0.000	0.000	0.000	0.000
134	A	135	ALA	0	0.030	0.020	22.469	-0.060	-0.060	0.000	0.000	0.000	0.000
135	A	136	ALA	0	-0.013	-0.006	24.297	-0.204	-0.204	0.000	0.000	0.000	0.000
136	A	137	LEU	0	0.022	0.010	27.868	-0.291	-0.291	0.000	0.000	0.000	0.000
137	A	138	CYS	0	-0.016	0.009	24.831	-0.242	-0.242	0.000	0.000	0.000	0.000
138	A	139	LEU	0	0.014	0.020	25.367	-0.149	-0.149	0.000	0.000	0.000	0.000
139	A	140	LYS	1	0.796	0.887	27.266	-9.461	-9.461	0.000	0.000	0.000	0.000
140	A	141	SER	0	-0.043	-0.042	29.735	-0.250	-0.250	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.004	-0.018	29.359	-0.064	-0.064	0.000	0.000	0.000	0.000
142	A	143	ASN	0	-0.032	-0.029	25.165	0.255	0.255	0.000	0.000	0.000	0.000
143	A	144	ALA	0	-0.008	0.000	20.579	0.069	0.069	0.000	0.000	0.000	0.000
144	A	145	THR	0	-0.017	-0.017	20.592	-0.460	-0.460	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.017	-0.003	14.521	0.760	0.760	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.013	0.002	16.582	-0.772	-0.772	0.000	0.000	0.000	0.000
147	A	148	ARG	1	0.754	0.857	13.024	-20.418	-20.418	0.000	0.000	0.000	0.000
148	A	149	GLY	0	0.024	0.007	15.815	-0.996	-0.996	0.000	0.000	0.000	0.000
149	A	150	GLY	0	0.033	0.015	16.505	1.198	1.198	0.000	0.000	0.000	0.000
150	A	151	SER	-1	-0.721	-0.854	15.085	21.312	21.312	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.916	-0.957	16.341	15.832	15.832	0.000	0.000	0.000	0.000
152	A	153	ALA	0	-0.003	0.001	18.572	-0.764	-0.764	0.000	0.000	0.000	0.000
153	A	154	LEU	0	0.019	0.016	11.497	-0.053	-0.053	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.767	-0.829	15.730	18.213	18.213	0.000	0.000	0.000	0.000
155	A	156	SER	0	-0.042	-0.052	17.449	-0.563	-0.563	0.000	0.000	0.000	0.000
156	A	157	ASN	0	0.025	0.003	17.257	-1.304	-1.304	0.000	0.000	0.000	0.000
157	A	158	THR	0	0.008	0.002	14.351	0.626	0.626	0.000	0.000	0.000	0.000
158	A	159	ALA	0	-0.036	-0.023	16.456	-0.222	-0.222	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.024	-0.027	19.907	-0.517	-0.517	0.000	0.000	0.000	0.000
160	A	161	ALA	0	0.018	0.018	16.835	-0.484	-0.484	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.825	0.913	18.772	-14.192	-14.192	0.000	0.000	0.000	0.000
162	A	163	LEU	0	-0.050	-0.020	19.724	-0.476	-0.476	0.000	0.000	0.000	0.000
163	A	164	ILE	0	0.036	0.002	20.882	-0.592	-0.592	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.023	0.020	20.795	-0.364	-0.364	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.772	-0.871	21.603	12.160	12.160	0.000	0.000	0.000	0.000
166	A	167	GLY	0	0.020	0.006	24.778	-0.435	-0.435	0.000	0.000	0.000	0.000
167	A	168	LEU	0	-0.026	-0.026	21.724	-0.457	-0.457	0.000	0.000	0.000	0.000
168	A	169	ALA	0	-0.018	-0.009	24.173	-0.336	-0.336	0.000	0.000	0.000	0.000
169	A	170	GLU	-1	-0.860	-0.910	25.881	10.060	10.060	0.000	0.000	0.000	0.000
170	A	171	ALA	0	-0.054	-0.006	28.803	-0.408	-0.408	0.000	0.000	0.000	0.000
171	A	172	GLY	0	-0.030	-0.010	28.227	-0.240	-0.240	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.062	-0.028	25.610	0.053	0.053	0.000	0.000	0.000	0.000
173	A	174	PRO	0	-0.012	-0.021	21.485	0.313	0.313	0.000	0.000	0.000	0.000
174	A	175	GLN	0	0.045	0.008	18.471	0.344	0.344	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.825	-0.892	15.514	20.371	20.371	0.000	0.000	0.000	0.000
176	A	177	THR	0	-0.072	-0.053	18.077	-0.039	-0.039	0.000	0.000	0.000	0.000
177	A	178	VAL	0	-0.012	-0.013	19.175	-0.377	-0.377	0.000	0.000	0.000	0.000
178	A	179	GLN	0	-0.022	-0.002	13.285	1.965	1.965	0.000	0.000	0.000	0.000
179	A	180	VAL	0	-0.006	-0.004	14.551	-0.684	-0.684	0.000	0.000	0.000	0.000
180	A	181	VAL	0	-0.011	-0.014	9.732	1.443	1.443	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.886	-0.911	8.554	30.552	30.552	0.000	0.000	0.000	0.000
182	A	183	THR	0	-0.010	-0.025	6.548	1.613	1.613	0.000	0.000	0.000	0.000
183	A	184	ALA	0	0.073	0.037	9.003	-1.737	-1.737	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.889	-0.942	6.724	34.798	34.798	0.000	0.000	0.000	0.000
185	A	186	ARG	0	0.059	0.009	9.718	0.082	0.082	0.000	0.000	0.000	0.000
186	A	187	ALA	0	-0.022	0.002	8.522	-1.608	-1.608	0.000	0.000	0.000	0.000
187	A	188	ALA	0	0.004	-0.013	9.672	-0.474	-0.474	0.000	0.000	0.000	0.000
188	A	189	VAL	0	-0.008	0.000	10.802	-1.363	-1.363	0.000	0.000	0.000	0.000
189	A	190	GLY	0	0.054	0.030	13.354	-1.046	-1.046	0.000	0.000	0.000	0.000
190	A	191	ARG	1	0.796	0.872	7.253	-29.251	-29.251	0.000	0.000	0.000	0.000
191	A	192	LEU	0	0.042	0.015	11.871	-1.108	-1.108	0.000	0.000	0.000	0.000
192	A	193	ILE	0	0.014	0.015	14.519	-1.011	-1.011	0.000	0.000	0.000	0.000
193	A	194	THR	0	-0.017	-0.018	14.223	-0.877	-0.877	0.000	0.000	0.000	0.000
194	A	195	MET	0	-0.054	0.001	12.230	0.419	0.419	0.000	0.000	0.000	0.000
195	A	196	THR	0	0.044	0.009	15.465	-0.222	-0.222	0.000	0.000	0.000	0.000
196	A	197	GLU	-1	-0.989	-0.970	16.450	14.527	14.527	0.000	0.000	0.000	0.000
197	A	198	TYR	0	-0.040	-0.041	13.199	0.192	0.192	0.000	0.000	0.000	0.000
198	A	199	VAL	0	0.027	0.012	16.667	0.070	0.070	0.000	0.000	0.000	0.000
199	A	200	ASP	-1	-0.787	-0.848	19.479	13.226	13.226	0.000	0.000	0.000	0.000
200	A	201	VAL	0	-0.009	-0.005	22.867	-0.514	-0.514	0.000	0.000	0.000	0.000
201	A	202	ILE	0	-0.011	-0.009	19.049	0.676	0.676	0.000	0.000	0.000	0.000
202	A	203	VAL	0	0.003	-0.008	22.687	-0.644	-0.644	0.000	0.000	0.000	0.000
203	A	204	PRO	0	-0.043	-0.009	23.028	0.417	0.417	0.000	0.000	0.000	0.000
204	A	205	ARG	1	0.888	0.926	23.857	-12.195	-12.195	0.000	0.000	0.000	0.000
205	A	206	GLY	0	0.050	0.007	24.571	0.551	0.551	0.000	0.000	0.000	0.000
206	A	207	GLY	0	0.020	0.029	26.426	-0.455	-0.455	0.000	0.000	0.000	0.000
207	A	208	LYS	1	0.913	0.939	27.429	-8.925	-8.925	0.000	0.000	0.000	0.000
208	A	209	SER	0	0.102	0.056	26.638	0.304	0.304	0.000	0.000	0.000	0.000
209	A	210	LEU	0	-0.032	-0.014	20.430	0.258	0.258	0.000	0.000	0.000	0.000
210	A	211	ILE	0	0.028	0.013	23.610	0.422	0.422	0.000	0.000	0.000	0.000
211	A	212	GLU	-1	-0.885	-0.955	25.377	10.549	10.549	0.000	0.000	0.000	0.000
212	A	213	ARG	1	0.858	0.942	21.190	-13.854	-13.854	0.000	0.000	0.000	0.000
213	A	214	LEU	0	0.031	0.007	19.429	0.259	0.259	0.000	0.000	0.000	0.000
214	A	215	ILE	0	-0.015	-0.010	21.954	0.100	0.100	0.000	0.000	0.000	0.000
215	A	216	ASN	0	-0.076	-0.042	24.240	-0.343	-0.343	0.000	0.000	0.000	0.000
216	A	217	GLU	-1	-0.950	-0.967	18.550	15.587	15.587	0.000	0.000	0.000	0.000
217	A	218	ALA	0	-0.049	-0.019	19.386	0.611	0.611	0.000	0.000	0.000	0.000
218	A	219	ARG	1	0.834	0.901	16.704	-15.908	-15.908	0.000	0.000	0.000	0.000
219	A	220	VAL	0	-0.088	-0.029	18.472	-0.489	-0.489	0.000	0.000	0.000	0.000
220	A	221	PRO	0	0.020	0.016	21.404	-0.136	-0.136	0.000	0.000	0.000	0.000
221	A	222	MET	0	0.000	-0.004	23.315	0.673	0.673	0.000	0.000	0.000	0.000
222	A	223	ILE	0	-0.017	0.012	25.888	-0.470	-0.470	0.000	0.000	0.000	0.000
223	A	224	LYS	1	0.861	0.897	27.289	-10.182	-10.182	0.000	0.000	0.000	0.000
224	A	225	HIS	0	0.038	0.006	29.351	-0.419	-0.419	0.000	0.000	0.000	0.000
225	A	226	LEU	0	-0.046	0.000	30.498	0.290	0.290	0.000	0.000	0.000	0.000
226	A	227	ASP	-1	-0.743	-0.837	32.205	8.842	8.842	0.000	0.000	0.000	0.000
227	A	228	GLY	0	0.023	-0.026	34.717	0.055	0.055	0.000	0.000	0.000	0.000
228	A	229	ILE	0	0.000	0.016	38.071	0.010	0.010	0.000	0.000	0.000	0.000
229	A	230	CYS	0	-0.001	0.033	40.934	0.049	0.049	0.000	0.000	0.000	0.000
230	A	231	HIS	0	0.015	-0.027	43.725	-0.164	-0.164	0.000	0.000	0.000	0.000
231	A	232	VAL	0	-0.017	-0.012	47.506	0.002	0.002	0.000	0.000	0.000	0.000
232	A	233	TYR	0	-0.014	-0.033	50.621	-0.069	-0.069	0.000	0.000	0.000	0.000
233	A	234	VAL	0	0.000	-0.015	53.631	-0.044	-0.044	0.000	0.000	0.000	0.000
234	A	235	ASP	-1	-0.739	-0.819	56.999	5.335	5.335	0.000	0.000	0.000	0.000
235	A	236	ASP	-1	-0.840	-0.926	59.480	5.094	5.094	0.000	0.000	0.000	0.000
236	A	237	ARG	1	0.847	0.917	62.593	-5.037	-5.037	0.000	0.000	0.000	0.000
237	A	238	ALA	0	0.023	0.026	60.038	0.008	0.008	0.000	0.000	0.000	0.000
238	A	239	SER	0	-0.006	0.012	61.586	-0.077	-0.077	0.000	0.000	0.000	0.000
239	A	240	VAL	0	0.064	0.014	61.031	0.092	0.092	0.000	0.000	0.000	0.000
240	A	241	THR	0	0.005	-0.003	60.816	0.066	0.066	0.000	0.000	0.000	0.000
241	A	242	LYS	1	0.864	0.909	58.056	-5.320	-5.320	0.000	0.000	0.000	0.000
242	A	243	ALA	0	0.029	0.025	56.838	0.120	0.120	0.000	0.000	0.000	0.000
243	A	244	LEU	0	0.009	0.008	55.982	0.106	0.106	0.000	0.000	0.000	0.000
244	A	245	THR	0	-0.035	-0.020	55.468	0.092	0.092	0.000	0.000	0.000	0.000
245	A	246	VAL	0	-0.035	-0.007	51.808	0.124	0.124	0.000	0.000	0.000	0.000
246	A	247	CYS	0	-0.049	-0.029	51.300	0.144	0.144	0.000	0.000	0.000	0.000
247	A	248	ASP	-1	-0.752	-0.823	49.534	6.489	6.489	0.000	0.000	0.000	0.000
248	A	258	CYS	0	-0.077	-0.053	34.721	0.067	0.067	0.000	0.000	0.000	0.000
249	A	259	ASN	0	0.019	0.012	37.102	-0.058	-0.058	0.000	0.000	0.000	0.000
250	A	260	THR	0	0.005	0.013	40.606	-0.297	-0.297	0.000	0.000	0.000	0.000
251	A	261	MET	0	-0.022	0.001	42.627	0.000	0.000	0.000	0.000	0.000	0.000
252	A	262	GLU	-1	-0.829	-0.923	41.494	7.827	7.827	0.000	0.000	0.000	0.000
253	A	263	THR	0	-0.016	-0.012	44.882	-0.099	-0.099	0.000	0.000	0.000	0.000
254	A	264	LEU	0	-0.028	-0.021	47.955	-0.018	-0.018	0.000	0.000	0.000	0.000
255	A	265	LEU	0	-0.008	0.006	50.274	-0.082	-0.082	0.000	0.000	0.000	0.000
256	A	266	VAL	0	-0.017	-0.016	53.588	-0.048	-0.048	0.000	0.000	0.000	0.000
257	A	267	ALA	0	0.045	0.032	57.331	-0.033	-0.033	0.000	0.000	0.000	0.000
258	A	268	ARG	1	0.838	0.876	60.036	-5.291	-5.291	0.000	0.000	0.000	0.000
259	A	269	GLY	0	-0.043	-0.021	62.606	-0.058	-0.058	0.000	0.000	0.000	0.000
260	A	270	ILE	0	-0.029	-0.004	61.649	-0.082	-0.082	0.000	0.000	0.000	0.000
261	A	271	ALA	0	0.031	0.022	61.531	0.016	0.016	0.000	0.000	0.000	0.000
262	A	272	PRO	0	0.028	0.003	62.393	0.041	0.041	0.000	0.000	0.000	0.000
263	A	273	ALA	0	-0.047	-0.020	64.809	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	274	VAL	0	0.016	0.006	58.806	0.015	0.015	0.000	0.000	0.000	0.000
265	A	275	LEU	0	0.060	0.015	57.016	0.057	0.057	0.000	0.000	0.000	0.000
266	A	276	SER	0	0.027	0.044	59.794	0.052	0.052	0.000	0.000	0.000	0.000
267	A	277	PRO	0	-0.049	-0.029	61.412	0.021	0.021	0.000	0.000	0.000	0.000
268	A	278	LEU	0	0.033	0.019	55.235	0.041	0.041	0.000	0.000	0.000	0.000
269	A	279	GLY	0	0.036	0.010	56.454	0.098	0.098	0.000	0.000	0.000	0.000
270	A	280	ARG	1	0.865	0.920	56.805	-5.099	-5.099	0.000	0.000	0.000	0.000
271	A	281	LEU	0	-0.004	0.016	53.486	0.045	0.045	0.000	0.000	0.000	0.000
272	A	282	TYR	0	0.028	-0.024	51.520	0.050	0.050	0.000	0.000	0.000	0.000
273	A	283	ARG	1	0.853	0.923	52.246	-5.940	-5.940	0.000	0.000	0.000	0.000
274	A	284	GLU	-1	-1.003	-0.981	54.623	5.665	5.665	0.000	0.000	0.000	0.000
275	A	285	LYS	1	0.779	0.867	50.377	-6.145	-6.145	0.000	0.000	0.000	0.000
276	A	286	GLY	0	-0.033	-0.003	49.757	0.145	0.145	0.000	0.000	0.000	0.000
277	A	287	VAL	0	-0.047	-0.018	47.709	0.126	0.126	0.000	0.000	0.000	0.000
278	A	288	GLU	-1	-0.854	-0.906	47.274	6.705	6.705	0.000	0.000	0.000	0.000
279	A	289	LEU	0	-0.008	-0.010	49.501	0.045	0.045	0.000	0.000	0.000	0.000
280	A	290	ARG	1	0.791	0.873	44.715	-7.136	-7.136	0.000	0.000	0.000	0.000
281	A	291	VAL	0	-0.005	-0.006	51.028	0.027	0.027	0.000	0.000	0.000	0.000
282	A	292	ASP	-1	-0.722	-0.848	53.981	5.783	5.783	0.000	0.000	0.000	0.000
283	A	293	ALA	0	0.023	-0.009	55.384	-0.068	-0.068	0.000	0.000	0.000	0.000
284	A	294	ASP	-1	-0.827	-0.903	58.910	5.219	5.219	0.000	0.000	0.000	0.000
285	A	295	ALA	0	0.002	-0.009	56.915	-0.086	-0.086	0.000	0.000	0.000	0.000
286	A	296	ARG	1	0.805	0.889	56.737	-5.630	-5.630	0.000	0.000	0.000	0.000
287	A	297	ALA	0	0.007	0.013	59.678	-0.068	-0.068	0.000	0.000	0.000	0.000
288	A	298	VAL	0	-0.042	-0.019	61.782	-0.086	-0.086	0.000	0.000	0.000	0.000
289	A	299	LEU	0	-0.009	-0.014	57.174	-0.051	-0.051	0.000	0.000	0.000	0.000
290	A	300	GLU	-1	-0.845	-0.915	61.201	5.248	5.248	0.000	0.000	0.000	0.000
291	A	301	ALA	0	-0.065	-0.020	63.494	-0.079	-0.079	0.000	0.000	0.000	0.000
292	A	302	ALA	0	-0.074	-0.033	63.615	-0.078	-0.078	0.000	0.000	0.000	0.000
293	A	303	GLY	0	-0.037	-0.015	64.784	0.001	0.001	0.000	0.000	0.000	0.000
294	A	304	VAL	0	-0.066	-0.021	58.318	0.044	0.044	0.000	0.000	0.000	0.000
295	A	305	GLY	0	0.042	0.036	58.114	0.010	0.010	0.000	0.000	0.000	0.000
296	A	306	PRO	0	-0.063	-0.047	54.802	-0.010	-0.010	0.000	0.000	0.000	0.000
297	A	307	LEU	0	-0.008	-0.008	54.906	0.068	0.068	0.000	0.000	0.000	0.000
298	A	308	VAL	0	-0.018	-0.007	49.852	-0.061	-0.061	0.000	0.000	0.000	0.000
299	A	309	ASP	-1	-0.883	-0.924	53.082	5.780	5.780	0.000	0.000	0.000	0.000
300	A	310	ALA	0	-0.026	-0.010	50.120	0.115	0.115	0.000	0.000	0.000	0.000
301	A	311	THR	0	-0.055	-0.052	46.213	-0.105	-0.105	0.000	0.000	0.000	0.000
302	A	312	ASP	-1	-0.904	-0.963	47.188	6.676	6.676	0.000	0.000	0.000	0.000
303	A	313	GLU	-1	-0.832	-0.929	42.727	7.070	7.070	0.000	0.000	0.000	0.000
304	A	314	ASP	-1	-0.768	-0.844	43.427	7.162	7.162	0.000	0.000	0.000	0.000
305	A	315	TRP	0	-0.040	-0.019	45.199	0.017	0.017	0.000	0.000	0.000	0.000
306	A	316	ARG	1	0.826	0.891	40.726	-7.274	-7.274	0.000	0.000	0.000	0.000
307	A	317	THR	0	-0.099	-0.053	39.098	0.255	0.255	0.000	0.000	0.000	0.000
308	A	318	GLH	0	-0.001	-0.004	36.835	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	319	TYR	0	-0.068	-0.073	34.269	0.132	0.132	0.000	0.000	0.000	0.000
310	A	320	LEU	0	-0.018	0.003	38.432	0.183	0.183	0.000	0.000	0.000	0.000
311	A	321	ALA	0	-0.012	0.000	40.027	0.038	0.038	0.000	0.000	0.000	0.000
312	A	322	PRO	0	-0.011	-0.016	41.959	0.044	0.044	0.000	0.000	0.000	0.000
313	A	323	VAL	0	-0.006	0.013	43.788	-0.186	-0.186	0.000	0.000	0.000	0.000
314	A	324	LEU	0	-0.012	-0.001	45.819	0.061	0.061	0.000	0.000	0.000	0.000
315	A	325	ALA	0	0.017	0.027	47.394	-0.117	-0.117	0.000	0.000	0.000	0.000
316	A	326	ILE	0	-0.041	-0.025	49.252	-0.037	-0.037	0.000	0.000	0.000	0.000
317	A	327	LYS	1	0.893	0.956	50.799	-6.316	-6.316	0.000	0.000	0.000	0.000
318	A	328	ILE	0	-0.052	-0.020	54.235	-0.035	-0.035	0.000	0.000	0.000	0.000
319	A	329	VAL	0	0.006	-0.002	54.408	0.026	0.026	0.000	0.000	0.000	0.000
320	A	330	ASP	-1	-0.844	-0.927	57.703	5.157	5.157	0.000	0.000	0.000	0.000
321	A	331	GLY	0	0.007	-0.008	58.922	-0.097	-0.097	0.000	0.000	0.000	0.000
322	A	332	ILE	0	-0.001	0.003	56.040	0.086	0.086	0.000	0.000	0.000	0.000
323	A	333	ASP	-1	-0.838	-0.902	55.450	5.621	5.621	0.000	0.000	0.000	0.000
324	A	334	ALA	0	0.058	0.033	54.671	0.084	0.084	0.000	0.000	0.000	0.000
325	A	335	ALA	0	-0.019	-0.003	53.145	0.121	0.121	0.000	0.000	0.000	0.000
326	A	336	ILE	0	0.005	-0.007	50.764	0.149	0.149	0.000	0.000	0.000	0.000
327	A	337	GLU	-1	-0.959	-0.973	49.657	6.057	6.057	0.000	0.000	0.000	0.000
328	A	338	HIS	0	0.030	0.026	47.719	0.015	0.015	0.000	0.000	0.000	0.000
329	A	339	ILE	0	-0.012	-0.013	46.202	0.144	0.144	0.000	0.000	0.000	0.000
330	A	340	ASN	0	-0.018	-0.019	45.185	0.275	0.275	0.000	0.000	0.000	0.000
331	A	341	GLU	-1	-0.868	-0.890	44.252	7.243	7.243	0.000	0.000	0.000	0.000
332	A	342	TYR	0	-0.095	-0.061	43.505	0.111	0.111	0.000	0.000	0.000	0.000
333	A	343	GLY	0	-0.017	0.009	42.338	0.140	0.140	0.000	0.000	0.000	0.000
334	A	344	SER	0	-0.043	-0.003	37.529	0.037	0.037	0.000	0.000	0.000	0.000
335	A	345	HIS	0	-0.006	-0.003	38.280	0.392	0.392	0.000	0.000	0.000	0.000
336	A	346	HIS	0	0.024	0.035	37.662	-0.011	-0.011	0.000	0.000	0.000	0.000
337	A	347	THR	0	0.008	-0.030	39.939	-0.066	-0.066	0.000	0.000	0.000	0.000
338	A	348	ASP	-1	-0.759	-0.848	43.266	7.258	7.258	0.000	0.000	0.000	0.000
339	A	349	ALA	0	-0.019	-0.003	46.713	-0.042	-0.042	0.000	0.000	0.000	0.000
340	A	350	ILE	0	-0.012	0.015	50.161	-0.061	-0.061	0.000	0.000	0.000	0.000
341	A	351	VAL	0	-0.035	-0.019	53.855	-0.014	-0.014	0.000	0.000	0.000	0.000
342	A	352	THR	0	-0.003	-0.049	56.613	-0.105	-0.105	0.000	0.000	0.000	0.000
343	A	353	GLU	-1	-0.836	-0.898	59.800	5.342	5.342	0.000	0.000	0.000	0.000
344	A	354	ASP	-1	-0.883	-0.921	62.299	5.037	5.037	0.000	0.000	0.000	0.000
345	A	355	HIS	0	0.031	0.011	61.137	0.103	0.103	0.000	0.000	0.000	0.000
346	A	356	ASP	-1	-0.855	-0.938	60.282	5.208	5.208	0.000	0.000	0.000	0.000
347	A	357	ARG	1	0.778	0.848	59.170	-5.131	-5.131	0.000	0.000	0.000	0.000
348	A	358	ALA	0	0.024	0.012	56.822	0.121	0.121	0.000	0.000	0.000	0.000
349	A	359	MET	0	-0.031	-0.019	55.407	0.137	0.137	0.000	0.000	0.000	0.000
350	A	360	ARG	1	0.729	0.803	54.852	-5.541	-5.541	0.000	0.000	0.000	0.000
351	A	361	PHE	0	0.032	0.023	50.238	0.090	0.090	0.000	0.000	0.000	0.000
352	A	362	LEU	0	-0.029	-0.017	50.805	0.125	0.125	0.000	0.000	0.000	0.000
353	A	363	ARG	1	0.892	0.953	49.866	-5.834	-5.834	0.000	0.000	0.000	0.000
354	A	364	GLU	-1	-0.845	-0.898	49.860	5.945	5.945	0.000	0.000	0.000	0.000
355	A	365	VAL	0	0.013	0.024	46.709	0.067	0.067	0.000	0.000	0.000	0.000
356	A	366	ASP	-1	-0.816	-0.888	43.167	7.548	7.548	0.000	0.000	0.000	0.000
357	A	367	SER	0	-0.025	-0.059	42.182	0.207	0.207	0.000	0.000	0.000	0.000
358	A	368	ALA	0	-0.084	-0.042	39.025	-0.069	-0.069	0.000	0.000	0.000	0.000
359	A	369	SER	0	-0.053	-0.024	41.079	-0.025	-0.025	0.000	0.000	0.000	0.000
360	A	370	VAL	0	0.017	0.024	43.871	-0.010	-0.010	0.000	0.000	0.000	0.000
361	A	371	MET	0	-0.046	-0.016	45.182	-0.080	-0.080	0.000	0.000	0.000	0.000
362	A	372	VAL	0	0.028	0.009	49.967	-0.083	-0.083	0.000	0.000	0.000	0.000
363	A	373	ASN	0	-0.111	-0.075	53.740	-0.028	-0.028	0.000	0.000	0.000	0.000
364	A	374	ALA	0	0.042	0.017	50.555	-0.045	-0.045	0.000	0.000	0.000	0.000
365	A	375	SER	0	0.016	0.008	48.292	0.104	0.104	0.000	0.000	0.000	0.000
366	A	376	THR	0	0.073	0.002	44.605	-0.024	-0.024	0.000	0.000	0.000	0.000
367	A	377	ARG	1	0.880	0.923	43.340	-6.918	-6.918	0.000	0.000	0.000	0.000
368	A	378	PHE	0	-0.034	-0.010	43.271	0.058	0.058	0.000	0.000	0.000	0.000
369	A	379	ALA	0	-0.021	-0.003	41.373	0.042	0.042	0.000	0.000	0.000	0.000
370	A	380	ASP	-1	-0.809	-0.900	38.944	8.540	8.540	0.000	0.000	0.000	0.000
371	A	381	GLY	0	0.031	0.000	37.642	-0.162	-0.162	0.000	0.000	0.000	0.000
372	A	382	PHE	0	-0.103	-0.058	35.441	-0.073	-0.073	0.000	0.000	0.000	0.000
373	A	383	GLU	-1	-0.916	-0.954	40.583	7.021	7.021	0.000	0.000	0.000	0.000
374	A	384	PHE	0	-0.070	-0.038	41.737	-0.189	-0.189	0.000	0.000	0.000	0.000
375	A	385	GLY	0	-0.028	0.001	43.105	-0.080	-0.080	0.000	0.000	0.000	0.000
376	A	386	LEU	0	-0.058	-0.031	37.924	0.043	0.043	0.000	0.000	0.000	0.000
377	A	387	GLY	0	-0.037	-0.012	38.700	0.136	0.136	0.000	0.000	0.000	0.000
378	A	388	ALA	0	-0.016	-0.028	33.892	0.224	0.224	0.000	0.000	0.000	0.000
379	A	389	GLU	-1	-0.790	-0.907	33.356	9.027	9.027	0.000	0.000	0.000	0.000
380	A	390	ILE	0	-0.088	-0.032	26.547	0.294	0.294	0.000	0.000	0.000	0.000
381	A	391	GLY	0	0.006	0.007	29.049	0.512	0.512	0.000	0.000	0.000	0.000
382	A	392	ILE	0	0.039	0.035	31.102	-0.260	-0.260	0.000	0.000	0.000	0.000
383	A	393	SER	0	-0.063	-0.034	32.490	0.348	0.348	0.000	0.000	0.000	0.000
384	A	394	ASN	0	0.018	-0.005	33.962	-0.040	-0.040	0.000	0.000	0.000	0.000
385	A	395	ASP	-1	-0.821	-0.871	31.345	9.926	9.926	0.000	0.000	0.000	0.000
386	A	396	LYS	1	0.867	0.902	34.884	-7.895	-7.895	0.000	0.000	0.000	0.000
387	A	397	LEU	0	-0.040	-0.023	33.020	-0.143	-0.143	0.000	0.000	0.000	0.000
388	A	398	HIS	0	-0.063	-0.025	31.457	0.041	0.041	0.000	0.000	0.000	0.000
389	A	399	ALA	0	0.000	-0.008	33.152	-0.098	-0.098	0.000	0.000	0.000	0.000
390	A	400	ARG	1	0.813	0.930	34.908	-7.770	-7.770	0.000	0.000	0.000	0.000
391	A	401	GLY	0	0.082	0.043	37.278	-0.204	-0.204	0.000	0.000	0.000	0.000
392	A	402	PRO	0	0.000	0.011	36.217	0.355	0.355	0.000	0.000	0.000	0.000
393	A	403	VAL	0	-0.012	0.014	32.253	-0.091	-0.091	0.000	0.000	0.000	0.000
394	A	404	GLY	0	0.082	0.037	33.763	0.171	0.171	0.000	0.000	0.000	0.000
395	A	405	LEU	0	0.012	-0.017	32.017	0.247	0.247	0.000	0.000	0.000	0.000
396	A	406	GLU	-1	-0.852	-0.918	33.127	8.527	8.527	0.000	0.000	0.000	0.000
397	A	407	GLY	0	0.048	0.043	32.994	0.030	0.030	0.000	0.000	0.000	0.000
398	A	408	LEU	0	-0.027	-0.007	27.505	0.311	0.311	0.000	0.000	0.000	0.000
399	A	409	THR	0	-0.064	-0.048	29.893	0.085	0.085	0.000	0.000	0.000	0.000
400	A	410	SER	0	0.024	0.005	31.482	-0.176	-0.176	0.000	0.000	0.000	0.000
401	A	411	LEU	0	0.008	0.020	33.440	-0.130	-0.130	0.000	0.000	0.000	0.000
402	A	412	LYS	1	0.939	0.986	34.073	-9.136	-9.136	0.000	0.000	0.000	0.000
403	A	413	TYR	0	0.016	-0.006	37.065	-0.255	-0.255	0.000	0.000	0.000	0.000
404	A	414	VAL	0	-0.036	-0.018	39.394	0.165	0.165	0.000	0.000	0.000	0.000
405	A	415	VAL	0	0.002	-0.019	41.633	-0.197	-0.197	0.000	0.000	0.000	0.000
406	A	416	LEU	0	-0.005	0.006	44.557	0.073	0.073	0.000	0.000	0.000	0.000
407	A	417	GLY	0	0.000	-0.006	47.010	-0.143	-0.143	0.000	0.000	0.000	0.000
408	A	418	HIS	1	0.802	0.861	48.916	-6.169	-6.169	0.000	0.000	0.000	0.000
409	A	419	GLY	0	0.032	0.028	50.147	-0.094	-0.094	0.000	0.000	0.000	0.000
410	A	420	GLU	-1	-0.816	-0.880	50.899	6.207	6.207	0.000	0.000	0.000	0.000
411	A	421	GLY	0	0.029	0.022	49.804	0.145	0.145	0.000	0.000	0.000	0.000
412	A	422	ARG	1	0.932	0.948	47.337	-6.568	-6.568	0.000	0.000	0.000	0.000
413	A	423	GLN	0	0.016	0.025	47.890	0.126	0.126	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:2:ASP)