FMO DATABASE

FMODB ID: QY5MY

Calculation Name: 2C7Y-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2C7Y

Chain ID: A

ChEMBL ID:

UniProt ID: Q56WD9

Base Structure: X-ray

Registration Date: 2023-06-26

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	OptH
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	390
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6301298.135887
FMO2-HF: Nuclear repulsion	6155934.2699
FMO2-HF: Total energy	-145363.865987
FMO2-MP2: Total energy	-145781.715899

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:38:ASP)

Summations of interaction energy for fragment #1(A:38: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.
-51.327	-90.249	2.962	38.859	-2.897	-0.014

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.966 / q_NPA : -0.906

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	40	ALA	0	-0.048	-0.050	2.301	28.155	-11.800	-0.418	41.050	-0.677	-0.020
4	A	41	ALA	0	-0.013	-0.003	4.511	-0.254	-0.154	-0.001	-0.012	-0.087	0.000
5	A	42	TYR	0	-0.006	-0.012	8.056	-1.857	-1.857	0.000	0.000	0.000	0.000
6	A	43	GLN	0	0.044	-0.003	6.172	-0.751	-0.751	0.000	0.000	0.000	0.000
7	A	44	ARG	1	0.777	0.901	9.184	-18.848	-18.848	0.000	0.000	0.000	0.000
8	A	45	THR	0	0.046	0.010	10.300	0.790	0.790	0.000	0.000	0.000	0.000
9	A	46	SER	0	-0.048	-0.007	12.918	-1.292	-1.292	0.000	0.000	0.000	0.000
10	A	47	LEU	0	0.045	0.017	13.912	0.424	0.424	0.000	0.000	0.000	0.000
11	A	48	TYR	0	-0.002	-0.027	17.405	-0.423	-0.423	0.000	0.000	0.000	0.000
12	A	49	GLY	0	-0.034	-0.012	20.124	-0.735	-0.735	0.000	0.000	0.000	0.000
13	A	50	ASP	-1	-0.844	-0.931	21.997	13.511	13.511	0.000	0.000	0.000	0.000
14	A	51	ASP	-1	-0.933	-0.969	24.708	10.657	10.657	0.000	0.000	0.000	0.000
15	A	52	VAL	0	-0.013	0.011	23.859	-0.458	-0.458	0.000	0.000	0.000	0.000
16	A	53	VAL	0	-0.002	0.002	25.023	0.433	0.433	0.000	0.000	0.000	0.000
17	A	54	ILE	0	-0.031	-0.018	23.585	-0.099	-0.099	0.000	0.000	0.000	0.000
18	A	55	VAL	0	0.028	0.007	27.866	-0.066	-0.066	0.000	0.000	0.000	0.000
19	A	56	ALA	0	0.029	0.013	30.513	-0.294	-0.294	0.000	0.000	0.000	0.000
20	A	57	ALA	0	-0.006	0.001	27.407	0.284	0.284	0.000	0.000	0.000	0.000
21	A	58	HIS	0	-0.034	-0.009	29.435	-0.219	-0.219	0.000	0.000	0.000	0.000
22	A	59	ARG	1	0.778	0.854	28.242	-9.744	-9.744	0.000	0.000	0.000	0.000
23	A	60	THR	0	0.032	0.042	31.043	-0.195	-0.195	0.000	0.000	0.000	0.000
24	A	61	PRO	0	-0.033	-0.010	32.189	0.283	0.283	0.000	0.000	0.000	0.000
25	A	62	LEU	0	-0.045	-0.015	27.427	0.047	0.047	0.000	0.000	0.000	0.000
26	A	63	CYS	0	-0.010	0.007	32.013	-0.215	-0.215	0.000	0.000	0.000	0.000
27	A	64	LYS	1	0.901	0.953	31.501	-9.080	-9.080	0.000	0.000	0.000	0.000
28	A	65	SER	0	0.031	-0.004	32.830	-0.119	-0.119	0.000	0.000	0.000	0.000
29	A	66	LYS	1	0.834	0.915	34.703	-8.780	-8.780	0.000	0.000	0.000	0.000
30	A	67	ARG	1	0.926	0.951	36.777	-7.457	-7.457	0.000	0.000	0.000	0.000
31	A	68	GLY	0	0.083	0.067	37.432	-0.111	-0.111	0.000	0.000	0.000	0.000
32	A	69	ASN	0	0.004	-0.027	38.470	-0.241	-0.241	0.000	0.000	0.000	0.000
33	A	70	PHE	0	0.018	0.004	35.055	-0.136	-0.136	0.000	0.000	0.000	0.000
34	A	71	LYS	1	0.767	0.880	39.093	-6.876	-6.876	0.000	0.000	0.000	0.000
35	A	72	ASP	-1	-0.775	-0.871	40.531	6.789	6.789	0.000	0.000	0.000	0.000
36	A	73	THR	0	0.000	0.024	39.338	-0.165	-0.165	0.000	0.000	0.000	0.000
37	A	74	TYR	0	0.044	0.047	39.300	0.158	0.158	0.000	0.000	0.000	0.000
38	A	75	PRO	0	0.020	0.002	34.788	0.071	0.071	0.000	0.000	0.000	0.000
39	A	76	ASP	-1	-0.819	-0.928	36.075	7.743	7.743	0.000	0.000	0.000	0.000
40	A	77	ASP	-1	-0.868	-0.937	37.900	7.250	7.250	0.000	0.000	0.000	0.000
41	A	78	LEU	0	-0.102	-0.045	34.248	0.014	0.014	0.000	0.000	0.000	0.000
42	A	79	LEU	0	-0.006	-0.017	31.381	0.134	0.134	0.000	0.000	0.000	0.000
43	A	80	ALA	0	0.034	0.031	34.598	0.074	0.074	0.000	0.000	0.000	0.000
44	A	81	PRO	0	-0.018	-0.017	37.366	-0.056	-0.056	0.000	0.000	0.000	0.000
45	A	82	VAL	0	-0.016	-0.004	31.727	0.011	0.011	0.000	0.000	0.000	0.000
46	A	83	LEU	0	-0.024	-0.019	32.369	0.120	0.120	0.000	0.000	0.000	0.000
47	A	84	ARG	1	0.990	0.995	35.196	-7.395	-7.395	0.000	0.000	0.000	0.000
48	A	85	ALA	0	0.022	0.024	36.011	-0.094	-0.094	0.000	0.000	0.000	0.000
49	A	86	LEU	0	-0.060	-0.033	31.296	0.032	0.032	0.000	0.000	0.000	0.000
50	A	87	ILE	0	0.009	0.036	35.338	0.000	0.000	0.000	0.000	0.000	0.000
51	A	88	GLU	-1	-0.911	-0.975	38.460	7.306	7.306	0.000	0.000	0.000	0.000
52	A	89	LYS	1	0.842	0.934	36.532	-8.406	-8.406	0.000	0.000	0.000	0.000
53	A	90	THR	0	-0.042	-0.045	35.444	0.042	0.042	0.000	0.000	0.000	0.000
54	A	91	ASN	0	-0.055	-0.021	38.819	-0.156	-0.156	0.000	0.000	0.000	0.000
55	A	92	LEU	0	0.003	0.021	36.127	-0.095	-0.095	0.000	0.000	0.000	0.000
56	A	93	ASN	0	0.048	0.017	40.379	-0.044	-0.044	0.000	0.000	0.000	0.000
57	A	94	PRO	0	0.050	0.018	39.335	0.189	0.189	0.000	0.000	0.000	0.000
58	A	95	SER	0	-0.053	-0.038	38.684	0.198	0.198	0.000	0.000	0.000	0.000
59	A	96	GLU	-1	-0.806	-0.905	38.520	7.743	7.743	0.000	0.000	0.000	0.000
60	A	97	VAL	0	-0.092	-0.030	33.166	0.255	0.255	0.000	0.000	0.000	0.000
61	A	98	GLY	0	0.029	0.007	33.526	-0.138	-0.138	0.000	0.000	0.000	0.000
62	A	99	ASP	-1	-0.780	-0.850	28.517	10.536	10.536	0.000	0.000	0.000	0.000
63	A	100	ILE	0	0.013	0.026	30.318	0.123	0.123	0.000	0.000	0.000	0.000
64	A	101	VAL	0	-0.014	0.008	24.613	-0.063	-0.063	0.000	0.000	0.000	0.000
65	A	102	VAL	0	0.014	-0.002	26.822	0.225	0.225	0.000	0.000	0.000	0.000
66	A	103	GLY	0	0.002	-0.027	24.125	0.144	0.144	0.000	0.000	0.000	0.000
67	A	104	THR	0	-0.055	-0.021	24.954	-0.283	-0.283	0.000	0.000	0.000	0.000
68	A	105	VAL	0	-0.030	-0.031	23.561	0.096	0.096	0.000	0.000	0.000	0.000
69	A	106	LEU	0	-0.011	-0.018	26.669	-0.166	-0.166	0.000	0.000	0.000	0.000
70	A	107	ALA	0	0.030	0.024	29.758	-0.221	-0.221	0.000	0.000	0.000	0.000
71	A	108	PRO	0	0.008	0.006	30.924	0.331	0.331	0.000	0.000	0.000	0.000
72	A	109	GLY	0	0.036	0.001	31.706	-0.210	-0.210	0.000	0.000	0.000	0.000
73	A	110	SER	0	0.005	-0.001	32.482	0.195	0.195	0.000	0.000	0.000	0.000
74	A	111	GLN	0	-0.020	-0.017	35.065	-0.104	-0.104	0.000	0.000	0.000	0.000
75	A	112	ARG	1	0.808	0.887	25.571	-10.767	-10.767	0.000	0.000	0.000	0.000
76	A	113	ALA	0	0.050	0.022	32.322	0.029	0.029	0.000	0.000	0.000	0.000
77	A	114	SER	0	0.011	-0.002	33.758	-0.042	-0.042	0.000	0.000	0.000	0.000
78	A	115	GLU	-1	-0.786	-0.879	34.279	8.456	8.456	0.000	0.000	0.000	0.000
79	A	116	CYS	0	-0.028	-0.016	31.780	0.045	0.045	0.000	0.000	0.000	0.000
80	A	117	ARG	1	0.960	0.971	34.369	-8.525	-8.525	0.000	0.000	0.000	0.000
81	A	118	MET	0	0.015	0.032	37.201	-0.131	-0.131	0.000	0.000	0.000	0.000
82	A	119	ALA	0	0.039	0.005	35.779	-0.129	-0.129	0.000	0.000	0.000	0.000
83	A	120	ALA	0	-0.021	-0.012	35.953	-0.050	-0.050	0.000	0.000	0.000	0.000
84	A	121	PHE	0	0.009	0.011	37.763	-0.104	-0.104	0.000	0.000	0.000	0.000
85	A	122	TYR	0	0.006	-0.005	41.019	-0.148	-0.148	0.000	0.000	0.000	0.000
86	A	123	ALA	0	-0.109	-0.042	38.447	-0.091	-0.091	0.000	0.000	0.000	0.000
87	A	124	GLY	0	0.000	0.011	40.437	0.004	0.004	0.000	0.000	0.000	0.000
88	A	125	PHE	0	-0.033	-0.022	36.225	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	126	PRO	0	0.019	0.011	40.519	-0.104	-0.104	0.000	0.000	0.000	0.000
90	A	127	GLU	-1	-0.930	-0.979	40.652	7.011	7.011	0.000	0.000	0.000	0.000
91	A	128	THR	0	-0.062	-0.036	40.095	0.132	0.132	0.000	0.000	0.000	0.000
92	A	129	VAL	0	-0.003	0.022	35.510	0.154	0.154	0.000	0.000	0.000	0.000
93	A	130	ALA	0	0.005	0.012	33.966	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	131	VAL	0	-0.001	-0.005	32.330	0.214	0.214	0.000	0.000	0.000	0.000
95	A	132	ARG	1	0.781	0.853	26.094	-10.962	-10.962	0.000	0.000	0.000	0.000
96	A	133	THR	0	0.013	0.008	27.677	0.085	0.085	0.000	0.000	0.000	0.000
97	A	134	VAL	0	0.001	0.000	20.937	0.223	0.223	0.000	0.000	0.000	0.000
98	A	135	ASN	0	-0.014	0.009	23.144	-0.259	-0.259	0.000	0.000	0.000	0.000
99	A	136	ARG	1	0.930	0.960	16.069	-15.245	-15.245	0.000	0.000	0.000	0.000
100	A	137	GLN	0	0.056	0.053	22.107	-0.068	-0.068	0.000	0.000	0.000	0.000
101	A	138	CYS	0	-0.003	0.009	20.486	-0.066	-0.066	0.000	0.000	0.000	0.000
102	A	139	SER	0	-0.042	-0.024	18.646	0.738	0.738	0.000	0.000	0.000	0.000
103	A	140	SER	0	0.033	0.012	18.026	-0.685	-0.685	0.000	0.000	0.000	0.000
104	A	141	GLY	0	0.041	0.013	20.004	-0.200	-0.200	0.000	0.000	0.000	0.000
105	A	142	LEU	0	0.051	0.018	15.006	-0.355	-0.355	0.000	0.000	0.000	0.000
106	A	143	GLN	0	-0.101	-0.058	16.459	0.802	0.802	0.000	0.000	0.000	0.000
107	A	144	ALA	0	0.024	0.024	18.569	-0.160	-0.160	0.000	0.000	0.000	0.000
108	A	145	VAL	0	0.013	0.005	20.818	-0.337	-0.337	0.000	0.000	0.000	0.000
109	A	146	ALA	0	0.012	0.015	17.618	-0.193	-0.193	0.000	0.000	0.000	0.000
110	A	147	ASP	-1	-0.775	-0.889	19.563	14.681	14.681	0.000	0.000	0.000	0.000
111	A	148	VAL	0	0.010	0.027	21.658	-0.273	-0.273	0.000	0.000	0.000	0.000
112	A	149	ALA	0	0.020	0.011	21.360	-0.294	-0.294	0.000	0.000	0.000	0.000
113	A	150	ALA	0	-0.058	-0.028	20.379	-0.060	-0.060	0.000	0.000	0.000	0.000
114	A	151	ALA	0	-0.003	-0.004	22.278	-0.177	-0.177	0.000	0.000	0.000	0.000
115	A	152	ILE	0	-0.006	0.011	25.823	-0.297	-0.297	0.000	0.000	0.000	0.000
116	A	153	LYS	1	0.899	0.965	22.211	-13.103	-13.103	0.000	0.000	0.000	0.000
117	A	154	ALA	0	-0.070	-0.028	25.027	-0.066	-0.066	0.000	0.000	0.000	0.000
118	A	155	GLY	0	-0.011	-0.005	26.485	-0.307	-0.307	0.000	0.000	0.000	0.000
119	A	156	PHE	0	-0.062	-0.033	26.428	-0.244	-0.244	0.000	0.000	0.000	0.000
120	A	157	TYR	0	-0.008	-0.037	27.988	-0.206	-0.206	0.000	0.000	0.000	0.000
121	A	158	ASP	-1	-0.827	-0.915	30.855	9.470	9.470	0.000	0.000	0.000	0.000
122	A	159	ILE	0	-0.006	-0.013	31.696	0.210	0.210	0.000	0.000	0.000	0.000
123	A	160	GLY	0	0.035	0.029	29.525	-0.141	-0.141	0.000	0.000	0.000	0.000
124	A	161	ILE	0	-0.012	-0.003	29.230	0.085	0.085	0.000	0.000	0.000	0.000
125	A	162	GLY	0	0.013	0.020	25.241	0.122	0.122	0.000	0.000	0.000	0.000
126	A	163	ALA	0	-0.016	-0.024	26.193	-0.111	-0.111	0.000	0.000	0.000	0.000
127	A	164	GLY	0	0.009	0.000	25.924	0.424	0.424	0.000	0.000	0.000	0.000
128	A	165	LEU	0	0.005	-0.001	27.074	-0.280	-0.280	0.000	0.000	0.000	0.000
129	A	166	GLU	-1	-0.726	-0.849	26.661	10.933	10.933	0.000	0.000	0.000	0.000
130	A	167	SER	0	0.077	0.034	30.316	-0.212	-0.212	0.000	0.000	0.000	0.000
131	A	168	MET	0	-0.064	-0.048	31.359	0.029	0.029	0.000	0.000	0.000	0.000
132	A	169	THR	0	-0.040	-0.005	35.097	-0.139	-0.139	0.000	0.000	0.000	0.000
133	A	170	THR	0	-0.004	-0.035	37.351	0.284	0.284	0.000	0.000	0.000	0.000
134	A	171	ASN	0	-0.020	-0.006	39.690	-0.276	-0.276	0.000	0.000	0.000	0.000
135	A	172	PRO	0	0.008	0.025	42.221	0.047	0.047	0.000	0.000	0.000	0.000
136	A	185	LYS	1	0.904	0.957	32.914	-8.719	-8.719	0.000	0.000	0.000	0.000
137	A	186	PHE	0	0.026	-0.004	31.595	0.329	0.329	0.000	0.000	0.000	0.000
138	A	187	ALA	0	0.011	0.004	31.403	0.228	0.228	0.000	0.000	0.000	0.000
139	A	188	GLN	0	-0.036	-0.008	27.798	0.433	0.433	0.000	0.000	0.000	0.000
140	A	189	ALA	0	0.036	0.000	27.289	0.400	0.400	0.000	0.000	0.000	0.000
141	A	190	GLN	0	-0.005	0.001	26.537	0.580	0.580	0.000	0.000	0.000	0.000
142	A	191	ASN	0	-0.009	-0.008	25.197	0.368	0.368	0.000	0.000	0.000	0.000
143	A	193	LEU	0	0.007	-0.009	21.823	0.617	0.617	0.000	0.000	0.000	0.000
144	A	194	LEU	0	-0.005	0.004	22.961	0.272	0.272	0.000	0.000	0.000	0.000
145	A	195	PRO	0	0.035	0.022	21.174	0.231	0.231	0.000	0.000	0.000	0.000
146	A	196	MET	0	-0.016	0.008	16.108	0.890	0.890	0.000	0.000	0.000	0.000
147	A	197	GLY	0	0.006	0.017	18.869	0.720	0.720	0.000	0.000	0.000	0.000
148	A	198	VAL	0	0.009	-0.004	21.090	0.165	0.165	0.000	0.000	0.000	0.000
149	A	199	THR	0	-0.006	-0.010	16.306	0.361	0.361	0.000	0.000	0.000	0.000
150	A	200	SER	0	0.006	-0.023	16.087	0.904	0.904	0.000	0.000	0.000	0.000
151	A	201	GLU	-1	-0.862	-0.934	17.144	12.300	12.300	0.000	0.000	0.000	0.000
152	A	202	ASN	0	-0.010	-0.004	18.621	-0.382	-0.382	0.000	0.000	0.000	0.000
153	A	203	VAL	0	-0.016	-0.002	12.500	0.187	0.187	0.000	0.000	0.000	0.000
154	A	204	ALA	0	-0.011	-0.004	15.485	0.522	0.522	0.000	0.000	0.000	0.000
155	A	205	GLN	0	0.003	-0.008	17.331	-0.047	-0.047	0.000	0.000	0.000	0.000
156	A	206	ARG	1	0.903	0.964	14.650	-19.778	-19.778	0.000	0.000	0.000	0.000
157	A	207	PHE	0	-0.049	-0.041	11.814	0.502	0.502	0.000	0.000	0.000	0.000
158	A	208	GLY	0	0.012	0.026	15.248	0.322	0.322	0.000	0.000	0.000	0.000
159	A	209	VAL	0	-0.032	0.006	15.186	-0.207	-0.207	0.000	0.000	0.000	0.000
160	A	210	SER	0	0.038	0.016	18.123	-0.631	-0.631	0.000	0.000	0.000	0.000
161	A	211	ARG	1	0.871	0.909	21.923	-10.086	-10.086	0.000	0.000	0.000	0.000
162	A	212	GLN	0	0.028	0.003	24.696	0.240	0.240	0.000	0.000	0.000	0.000
163	A	213	GLU	-1	-0.823	-0.899	18.512	14.971	14.971	0.000	0.000	0.000	0.000
164	A	214	GLN	0	-0.003	-0.007	20.204	0.580	0.580	0.000	0.000	0.000	0.000
165	A	215	ASP	-1	-0.819	-0.905	22.215	10.569	10.569	0.000	0.000	0.000	0.000
166	A	216	GLN	0	-0.014	-0.020	23.880	-0.495	-0.495	0.000	0.000	0.000	0.000
167	A	217	ALA	0	0.027	0.017	20.874	-0.107	-0.107	0.000	0.000	0.000	0.000
168	A	218	ALA	0	0.050	0.020	22.801	-0.017	-0.017	0.000	0.000	0.000	0.000
169	A	219	VAL	0	-0.060	-0.030	25.507	-0.340	-0.340	0.000	0.000	0.000	0.000
170	A	220	ASP	-1	-0.855	-0.932	23.834	11.499	11.499	0.000	0.000	0.000	0.000
171	A	221	SER	0	-0.048	-0.047	23.801	-0.252	-0.252	0.000	0.000	0.000	0.000
172	A	222	HIS	0	0.062	0.020	25.542	-0.376	-0.376	0.000	0.000	0.000	0.000
173	A	223	ARG	1	0.899	0.969	26.261	-10.971	-10.971	0.000	0.000	0.000	0.000
174	A	224	LYS	1	0.869	0.939	22.025	-13.106	-13.106	0.000	0.000	0.000	0.000
175	A	225	ALA	0	0.091	0.052	28.107	-0.143	-0.143	0.000	0.000	0.000	0.000
176	A	226	ALA	0	-0.050	-0.014	29.534	-0.296	-0.296	0.000	0.000	0.000	0.000
177	A	227	ALA	0	-0.012	-0.005	31.212	-0.238	-0.238	0.000	0.000	0.000	0.000
178	A	228	ALA	0	0.006	0.005	29.594	-0.192	-0.192	0.000	0.000	0.000	0.000
179	A	229	THR	0	-0.021	-0.030	31.749	-0.209	-0.209	0.000	0.000	0.000	0.000
180	A	230	ALA	0	-0.055	-0.028	34.399	-0.237	-0.237	0.000	0.000	0.000	0.000
181	A	231	ALA	0	-0.021	-0.003	34.233	-0.218	-0.218	0.000	0.000	0.000	0.000
182	A	232	GLY	0	-0.045	-0.019	36.332	-0.062	-0.062	0.000	0.000	0.000	0.000
183	A	233	LYS	1	0.958	0.974	30.190	-9.817	-9.817	0.000	0.000	0.000	0.000
184	A	234	PHE	0	0.022	0.013	27.949	0.171	0.171	0.000	0.000	0.000	0.000
185	A	235	LYS	1	0.917	0.953	32.653	-7.763	-7.763	0.000	0.000	0.000	0.000
186	A	236	ASP	-1	-0.905	-0.932	33.061	8.753	8.753	0.000	0.000	0.000	0.000
187	A	237	GLU	-1	-0.815	-0.903	28.496	10.624	10.624	0.000	0.000	0.000	0.000
188	A	238	ILE	0	-0.046	-0.018	32.037	0.000	0.000	0.000	0.000	0.000	0.000
189	A	239	ILE	0	-0.026	-0.008	34.111	-0.232	-0.232	0.000	0.000	0.000	0.000
190	A	240	PRO	0	-0.003	-0.023	36.758	0.058	0.058	0.000	0.000	0.000	0.000
191	A	241	VAL	0	0.002	0.012	37.378	-0.058	-0.058	0.000	0.000	0.000	0.000
192	A	242	LYS	1	0.954	0.985	40.359	-6.680	-6.680	0.000	0.000	0.000	0.000
193	A	243	THR	0	-0.031	-0.063	41.661	-0.043	-0.043	0.000	0.000	0.000	0.000
194	A	244	LYS	1	0.903	0.971	44.532	-6.832	-6.832	0.000	0.000	0.000	0.000
195	A	245	LEU	0	-0.042	-0.016	43.726	0.153	0.153	0.000	0.000	0.000	0.000
196	A	246	VAL	0	0.023	0.036	46.697	-0.135	-0.135	0.000	0.000	0.000	0.000
197	A	247	ASP	-1	-0.853	-0.937	47.529	6.258	6.258	0.000	0.000	0.000	0.000
198	A	248	PRO	0	-0.049	-0.039	46.195	-0.077	-0.077	0.000	0.000	0.000	0.000
199	A	249	LYS	1	0.889	0.946	49.144	-6.053	-6.053	0.000	0.000	0.000	0.000
200	A	250	THR	0	-0.015	-0.011	52.287	-0.076	-0.076	0.000	0.000	0.000	0.000
201	A	251	GLY	0	0.017	0.018	52.183	-0.081	-0.081	0.000	0.000	0.000	0.000
202	A	252	ASP	-1	-0.890	-0.932	53.203	5.539	5.539	0.000	0.000	0.000	0.000
203	A	253	GLU	-1	-0.926	-0.982	50.153	6.329	6.329	0.000	0.000	0.000	0.000
204	A	254	LYS	1	0.942	0.973	50.353	-6.061	-6.061	0.000	0.000	0.000	0.000
205	A	255	PRO	0	-0.016	-0.021	48.941	0.154	0.154	0.000	0.000	0.000	0.000
206	A	256	ILE	0	-0.020	-0.014	43.731	-0.040	-0.040	0.000	0.000	0.000	0.000
207	A	257	THR	0	0.010	0.004	42.565	0.048	0.048	0.000	0.000	0.000	0.000
208	A	258	VAL	0	-0.021	0.002	38.130	-0.012	-0.012	0.000	0.000	0.000	0.000
209	A	259	SER	0	0.024	-0.010	38.596	0.069	0.069	0.000	0.000	0.000	0.000
210	A	260	VAL	0	0.004	-0.005	35.955	0.158	0.158	0.000	0.000	0.000	0.000
211	A	261	ASP	-1	-0.722	-0.832	31.726	9.521	9.521	0.000	0.000	0.000	0.000
212	A	262	ASP	-1	-0.785	-0.893	33.846	8.370	8.370	0.000	0.000	0.000	0.000
213	A	263	GLY	0	-0.020	0.004	32.439	-0.165	-0.165	0.000	0.000	0.000	0.000
214	A	264	ILE	0	0.045	0.032	30.949	0.095	0.095	0.000	0.000	0.000	0.000
215	A	265	ARG	1	0.782	0.875	32.347	-8.797	-8.797	0.000	0.000	0.000	0.000
216	A	266	PRO	0	0.063	0.033	33.552	0.158	0.158	0.000	0.000	0.000	0.000
217	A	267	THR	0	-0.027	-0.003	35.020	0.062	0.062	0.000	0.000	0.000	0.000
218	A	268	THR	0	-0.054	-0.040	30.230	-0.078	-0.078	0.000	0.000	0.000	0.000
219	A	269	THR	0	0.036	0.022	32.618	0.078	0.078	0.000	0.000	0.000	0.000
220	A	270	LEU	0	0.077	0.018	27.860	0.019	0.019	0.000	0.000	0.000	0.000
221	A	271	ALA	0	0.007	0.014	31.646	0.001	0.001	0.000	0.000	0.000	0.000
222	A	272	SER	0	-0.025	-0.028	33.845	-0.081	-0.081	0.000	0.000	0.000	0.000
223	A	273	LEU	0	-0.005	0.008	28.255	-0.112	-0.112	0.000	0.000	0.000	0.000
224	A	274	GLY	0	0.038	0.030	31.486	0.132	0.132	0.000	0.000	0.000	0.000
225	A	275	LYS	1	0.907	0.948	32.716	-7.732	-7.732	0.000	0.000	0.000	0.000
226	A	276	LEU	0	-0.055	-0.005	31.461	-0.191	-0.191	0.000	0.000	0.000	0.000
227	A	277	LYS	1	0.962	0.969	32.274	-7.711	-7.711	0.000	0.000	0.000	0.000
228	A	278	PRO	0	0.004	0.009	28.959	0.085	0.085	0.000	0.000	0.000	0.000
229	A	279	VAL	0	-0.040	-0.019	27.291	-0.274	-0.274	0.000	0.000	0.000	0.000
230	A	280	PHE	0	-0.033	-0.003	23.734	-0.096	-0.096	0.000	0.000	0.000	0.000
231	A	281	LYS	1	0.952	0.989	23.559	-12.250	-12.250	0.000	0.000	0.000	0.000
232	A	282	LYS	1	0.923	0.963	29.500	-9.444	-9.444	0.000	0.000	0.000	0.000
233	A	283	ASP	-1	-0.887	-0.961	29.041	10.071	10.071	0.000	0.000	0.000	0.000
234	A	284	GLY	0	-0.007	0.014	26.059	0.351	0.351	0.000	0.000	0.000	0.000
235	A	285	THR	0	-0.004	-0.013	22.023	-0.385	-0.385	0.000	0.000	0.000	0.000
236	A	286	THR	0	-0.007	-0.001	22.876	0.085	0.085	0.000	0.000	0.000	0.000
237	A	287	THR	0	0.016	0.007	24.946	-0.456	-0.456	0.000	0.000	0.000	0.000
238	A	288	ALA	0	-0.017	-0.006	27.085	0.243	0.243	0.000	0.000	0.000	0.000
239	A	289	GLY	0	-0.005	0.001	29.046	-0.066	-0.066	0.000	0.000	0.000	0.000
240	A	290	ASN	0	-0.034	-0.012	23.917	0.232	0.232	0.000	0.000	0.000	0.000
241	A	291	SER	0	-0.009	-0.035	23.198	0.565	0.565	0.000	0.000	0.000	0.000
242	A	292	SER	0	-0.010	-0.002	22.779	-0.439	-0.439	0.000	0.000	0.000	0.000
243	A	293	GLN	0	-0.018	-0.023	25.470	-0.018	-0.018	0.000	0.000	0.000	0.000
244	A	294	VAL	0	0.007	0.001	27.736	0.124	0.124	0.000	0.000	0.000	0.000
245	A	295	SER	0	-0.040	-0.015	29.053	-0.361	-0.361	0.000	0.000	0.000	0.000
246	A	296	ASP	-1	-0.804	-0.871	30.171	8.948	8.948	0.000	0.000	0.000	0.000
247	A	297	GLY	0	0.024	-0.019	31.397	-0.043	-0.043	0.000	0.000	0.000	0.000
248	A	298	ALA	0	0.007	0.004	30.063	0.173	0.173	0.000	0.000	0.000	0.000
249	A	299	GLY	0	0.020	0.010	27.875	0.003	0.003	0.000	0.000	0.000	0.000
250	A	300	ALA	0	-0.032	-0.019	28.504	0.076	0.076	0.000	0.000	0.000	0.000
251	A	301	VAL	0	0.018	0.001	24.677	-0.065	-0.065	0.000	0.000	0.000	0.000
252	A	302	LEU	0	0.019	0.014	27.874	0.054	0.054	0.000	0.000	0.000	0.000
253	A	303	LEU	0	-0.025	-0.020	23.872	0.206	0.206	0.000	0.000	0.000	0.000
254	A	304	MET	0	0.026	0.008	28.345	-0.407	-0.407	0.000	0.000	0.000	0.000
255	A	305	LYS	1	1.001	1.005	29.203	-9.139	-9.139	0.000	0.000	0.000	0.000
256	A	306	ARG	1	0.899	0.945	27.024	-11.406	-11.406	0.000	0.000	0.000	0.000
257	A	307	SER	0	0.002	-0.008	30.992	-0.227	-0.227	0.000	0.000	0.000	0.000
258	A	308	VAL	0	0.032	0.026	33.629	-0.272	-0.272	0.000	0.000	0.000	0.000
259	A	309	ALA	0	0.065	0.014	33.195	-0.226	-0.226	0.000	0.000	0.000	0.000
260	A	310	MET	0	-0.065	-0.024	33.850	-0.240	-0.240	0.000	0.000	0.000	0.000
261	A	311	GLN	0	-0.011	-0.010	36.805	-0.070	-0.070	0.000	0.000	0.000	0.000
262	A	312	LYS	1	0.805	0.904	37.543	-8.180	-8.180	0.000	0.000	0.000	0.000
263	A	313	GLY	0	-0.008	0.024	39.547	-0.155	-0.155	0.000	0.000	0.000	0.000
264	A	314	LEU	0	-0.045	-0.031	35.764	-0.025	-0.025	0.000	0.000	0.000	0.000
265	A	315	PRO	0	-0.014	-0.011	35.060	0.212	0.212	0.000	0.000	0.000	0.000
266	A	316	VAL	0	0.008	0.007	28.854	0.122	0.122	0.000	0.000	0.000	0.000
267	A	317	LEU	0	-0.032	-0.012	28.037	-0.010	-0.010	0.000	0.000	0.000	0.000
268	A	318	GLY	0	0.007	-0.007	25.448	0.228	0.228	0.000	0.000	0.000	0.000
269	A	319	VAL	0	-0.015	0.010	23.265	-0.376	-0.376	0.000	0.000	0.000	0.000
270	A	320	PHE	0	-0.004	-0.007	17.364	0.621	0.621	0.000	0.000	0.000	0.000
271	A	321	ARG	1	0.942	0.987	17.717	-16.416	-16.416	0.000	0.000	0.000	0.000
272	A	322	THR	0	-0.023	-0.024	13.387	-0.389	-0.389	0.000	0.000	0.000	0.000
273	A	323	PHE	0	0.018	0.008	14.109	-0.178	-0.178	0.000	0.000	0.000	0.000
274	A	324	ALA	0	0.017	0.008	9.096	0.373	0.373	0.000	0.000	0.000	0.000
275	A	325	ALA	0	-0.039	-0.018	10.476	-0.592	-0.592	0.000	0.000	0.000	0.000
276	A	326	VAL	0	0.003	0.005	5.238	0.268	0.268	0.000	0.000	0.000	0.000
277	A	327	GLY	0	0.010	0.018	8.100	-2.134	-2.134	0.000	0.000	0.000	0.000
278	A	328	VAL	0	-0.003	-0.009	6.480	3.350	3.350	0.000	0.000	0.000	0.000
279	A	329	ASP	-1	-0.801	-0.916	7.133	24.824	24.824	0.000	0.000	0.000	0.000
280	A	330	PRO	0	0.000	-0.024	9.022	-1.184	-1.184	0.000	0.000	0.000	0.000
281	A	331	ALA	0	-0.011	0.003	12.431	-1.377	-1.377	0.000	0.000	0.000	0.000
282	A	332	ILE	0	-0.080	-0.045	9.237	-1.123	-1.123	0.000	0.000	0.000	0.000
283	A	333	MET	0	-0.021	0.030	10.728	0.728	0.728	0.000	0.000	0.000	0.000
284	A	334	GLY	0	0.017	-0.019	12.944	-0.419	-0.419	0.000	0.000	0.000	0.000
285	A	335	ILE	0	-0.009	0.002	7.018	-0.770	-0.770	0.000	0.000	0.000	0.000
286	A	336	GLY	0	0.040	0.014	8.563	1.984	1.984	0.000	0.000	0.000	0.000
287	A	337	PRO	0	0.027	-0.010	7.825	2.745	2.745	0.000	0.000	0.000	0.000
288	A	338	ALA	0	0.016	0.003	6.173	1.017	1.017	0.000	0.000	0.000	0.000
289	A	339	VAL	0	0.002	0.015	2.014	3.632	3.500	3.330	-1.828	-1.370	0.003
290	A	340	ALA	0	-0.013	-0.020	4.356	4.133	4.393	-0.001	-0.020	-0.238	0.000
291	A	341	ILE	0	0.013	0.013	6.973	-1.471	-1.471	0.000	0.000	0.000	0.000
292	A	342	PRO	0	0.034	0.023	3.482	-3.439	-2.634	0.052	-0.331	-0.525	0.003
293	A	343	ALA	0	-0.028	-0.002	5.070	-1.623	-1.623	0.000	0.000	0.000	0.000
294	A	344	ALA	0	0.012	-0.001	6.485	-3.068	-3.068	0.000	0.000	0.000	0.000
295	A	345	VAL	0	0.022	0.018	9.069	-2.414	-2.414	0.000	0.000	0.000	0.000
296	A	346	LYS	1	1.016	1.011	6.304	-42.093	-42.093	0.000	0.000	0.000	0.000
297	A	347	ALA	0	-0.062	-0.029	9.540	-2.156	-2.156	0.000	0.000	0.000	0.000
298	A	348	ALA	0	-0.086	-0.039	11.436	-1.920	-1.920	0.000	0.000	0.000	0.000
299	A	349	GLY	0	-0.032	-0.017	13.071	-1.508	-1.508	0.000	0.000	0.000	0.000
300	A	350	LEU	0	-0.072	-0.022	13.080	-1.024	-1.024	0.000	0.000	0.000	0.000
301	A	351	GLU	-1	-0.904	-0.956	10.911	29.829	29.829	0.000	0.000	0.000	0.000
302	A	352	LEU	0	-0.057	-0.064	7.370	-0.829	-0.829	0.000	0.000	0.000	0.000
303	A	353	ASP	-1	-0.910	-0.953	11.415	18.958	18.958	0.000	0.000	0.000	0.000
304	A	354	ASP	-1	-0.872	-0.921	14.647	17.969	17.969	0.000	0.000	0.000	0.000
305	A	355	ILE	0	-0.107	-0.048	13.344	-0.901	-0.901	0.000	0.000	0.000	0.000
306	A	356	ASP	-1	-0.814	-0.900	16.329	14.404	14.404	0.000	0.000	0.000	0.000
307	A	357	LEU	0	-0.065	-0.053	18.949	-0.585	-0.585	0.000	0.000	0.000	0.000
308	A	358	PHE	0	0.034	0.007	12.059	0.752	0.752	0.000	0.000	0.000	0.000
309	A	359	GLU	-1	-0.897	-0.956	16.939	12.598	12.598	0.000	0.000	0.000	0.000
310	A	360	ILE	0	-0.005	-0.003	12.577	0.880	0.880	0.000	0.000	0.000	0.000
311	A	361	ASN	0	0.007	-0.007	15.933	-1.384	-1.384	0.000	0.000	0.000	0.000
312	A	362	GLU	-1	-0.774	-0.842	16.916	13.572	13.572	0.000	0.000	0.000	0.000
313	A	363	ALA	0	-0.004	0.016	18.827	-0.712	-0.712	0.000	0.000	0.000	0.000
314	A	364	PHE	0	0.010	-0.015	18.932	-0.737	-0.737	0.000	0.000	0.000	0.000
315	A	365	ALA	0	0.061	0.030	18.447	0.692	0.692	0.000	0.000	0.000	0.000
316	A	366	SER	0	-0.011	0.007	17.948	0.695	0.695	0.000	0.000	0.000	0.000
317	A	367	GLN	0	0.079	0.015	14.052	0.325	0.325	0.000	0.000	0.000	0.000
318	A	368	PHE	0	-0.007	0.008	13.423	1.206	1.206	0.000	0.000	0.000	0.000
319	A	369	VAL	0	0.002	0.001	14.213	0.762	0.762	0.000	0.000	0.000	0.000
320	A	370	TYR	0	0.028	0.009	8.187	1.507	1.507	0.000	0.000	0.000	0.000
321	A	371	CYS	0	-0.075	-0.028	9.398	1.736	1.736	0.000	0.000	0.000	0.000
322	A	372	ARG	1	0.967	0.999	9.743	-14.610	-14.610	0.000	0.000	0.000	0.000
323	A	373	ASN	0	-0.008	-0.034	12.033	0.382	0.382	0.000	0.000	0.000	0.000
324	A	374	LYS	1	0.885	0.954	5.244	-36.144	-36.144	0.000	0.000	0.000	0.000
325	A	375	LEU	0	-0.042	-0.029	5.133	2.136	2.136	0.000	0.000	0.000	0.000
326	A	376	GLY	0	0.014	0.034	8.429	0.010	0.010	0.000	0.000	0.000	0.000
327	A	377	LEU	0	-0.039	-0.012	10.579	-0.681	-0.681	0.000	0.000	0.000	0.000
328	A	378	ASP	-1	-0.783	-0.907	13.517	13.942	13.942	0.000	0.000	0.000	0.000
329	A	379	PRO	0	-0.055	-0.046	17.277	-0.072	-0.072	0.000	0.000	0.000	0.000
330	A	380	GLU	-1	-0.953	-0.967	18.759	11.637	11.637	0.000	0.000	0.000	0.000
331	A	381	LYS	1	0.892	0.960	17.992	-16.164	-16.164	0.000	0.000	0.000	0.000
332	A	382	ILE	0	-0.007	0.003	14.985	0.364	0.364	0.000	0.000	0.000	0.000
333	A	383	ASN	0	-0.035	-0.030	18.668	-0.352	-0.352	0.000	0.000	0.000	0.000
334	A	384	VAL	0	0.014	0.008	21.096	-0.541	-0.541	0.000	0.000	0.000	0.000
335	A	385	ASN	0	-0.054	-0.034	23.900	-0.589	-0.589	0.000	0.000	0.000	0.000
336	A	386	GLY	0	0.000	0.001	24.801	-0.452	-0.452	0.000	0.000	0.000	0.000
337	A	387	GLY	0	0.044	0.012	22.474	0.388	0.388	0.000	0.000	0.000	0.000
338	A	388	ALA	0	-0.033	-0.014	22.524	-0.525	-0.525	0.000	0.000	0.000	0.000
339	A	389	MET	0	-0.030	0.000	21.219	-0.479	-0.479	0.000	0.000	0.000	0.000
340	A	390	ALA	0	-0.036	-0.002	25.346	-0.453	-0.453	0.000	0.000	0.000	0.000
341	A	391	ILE	0	-0.021	-0.031	26.571	-0.398	-0.398	0.000	0.000	0.000	0.000
342	A	392	GLY	0	0.012	0.011	27.387	-0.265	-0.265	0.000	0.000	0.000	0.000
343	A	393	HIS	0	0.019	-0.003	21.474	0.259	0.259	0.000	0.000	0.000	0.000
344	A	394	PRO	0	-0.001	0.017	24.966	-0.192	-0.192	0.000	0.000	0.000	0.000
345	A	395	LEU	0	-0.015	-0.035	23.566	0.055	0.055	0.000	0.000	0.000	0.000
346	A	396	GLY	0	0.028	0.030	22.973	0.561	0.561	0.000	0.000	0.000	0.000
347	A	397	ALA	0	-0.011	0.000	24.040	0.158	0.158	0.000	0.000	0.000	0.000
348	A	398	THR	0	-0.061	-0.046	20.430	-0.080	-0.080	0.000	0.000	0.000	0.000
349	A	399	GLY	0	0.019	-0.008	20.126	0.241	0.241	0.000	0.000	0.000	0.000
350	A	400	ALA	0	0.012	0.009	21.074	0.137	0.137	0.000	0.000	0.000	0.000
351	A	401	ARG	1	0.894	0.961	22.883	-12.432	-12.432	0.000	0.000	0.000	0.000
352	A	402	CYS	0	-0.020	-0.020	20.377	-0.149	-0.149	0.000	0.000	0.000	0.000
353	A	403	VAL	0	0.011	0.021	20.827	0.152	0.152	0.000	0.000	0.000	0.000
354	A	404	ALA	0	0.011	0.007	22.684	-0.111	-0.111	0.000	0.000	0.000	0.000
355	A	405	THR	0	-0.031	-0.023	23.989	-0.185	-0.185	0.000	0.000	0.000	0.000
356	A	406	LEU	0	-0.018	0.002	19.199	-0.218	-0.218	0.000	0.000	0.000	0.000
357	A	407	LEU	0	0.034	0.009	23.052	-0.251	-0.251	0.000	0.000	0.000	0.000
358	A	408	HIS	0	-0.010	-0.008	25.233	-0.353	-0.353	0.000	0.000	0.000	0.000
359	A	409	GLU	-1	-0.803	-0.896	25.082	10.432	10.432	0.000	0.000	0.000	0.000
360	A	410	MET	0	0.009	-0.007	21.917	-0.055	-0.055	0.000	0.000	0.000	0.000
361	A	411	LYS	1	0.952	0.990	25.836	-9.541	-9.541	0.000	0.000	0.000	0.000
362	A	412	ARG	1	0.862	0.935	29.071	-10.295	-10.295	0.000	0.000	0.000	0.000
363	A	413	ARG	1	0.912	0.949	24.079	-12.208	-12.208	0.000	0.000	0.000	0.000
364	A	414	GLY	0	0.008	0.026	29.209	-0.118	-0.118	0.000	0.000	0.000	0.000
365	A	415	LYS	1	0.942	0.933	28.148	-9.313	-9.313	0.000	0.000	0.000	0.000
366	A	416	ASP	-1	-0.878	-0.917	26.554	11.103	11.103	0.000	0.000	0.000	0.000
367	A	417	CYS	0	-0.100	-0.008	23.817	0.697	0.697	0.000	0.000	0.000	0.000
368	A	418	ARG	1	0.925	0.969	22.027	-13.826	-13.826	0.000	0.000	0.000	0.000
369	A	419	PHE	0	0.012	-0.009	17.554	0.020	0.020	0.000	0.000	0.000	0.000
370	A	420	GLY	0	0.033	0.011	18.319	-0.143	-0.143	0.000	0.000	0.000	0.000
371	A	421	VAL	0	0.007	0.009	12.181	0.520	0.520	0.000	0.000	0.000	0.000
372	A	422	VAL	0	-0.003	0.012	15.551	-0.688	-0.688	0.000	0.000	0.000	0.000
373	A	423	SER	0	-0.042	-0.063	11.627	1.575	1.575	0.000	0.000	0.000	0.000
374	A	424	MET	0	-0.028	-0.009	13.350	-1.517	-1.517	0.000	0.000	0.000	0.000
375	A	425	CYS	0	-0.012	0.006	12.809	1.509	1.509	0.000	0.000	0.000	0.000
376	A	426	ILE	0	-0.053	-0.022	13.281	-1.249	-1.249	0.000	0.000	0.000	0.000
377	A	427	GLY	0	0.054	0.021	15.083	0.096	0.096	0.000	0.000	0.000	0.000
378	A	428	THR	0	0.018	-0.017	14.643	0.682	0.682	0.000	0.000	0.000	0.000
379	A	429	GLY	0	0.060	0.030	12.670	0.941	0.941	0.000	0.000	0.000	0.000
380	A	430	MET	0	-0.030	-0.002	10.322	0.548	0.548	0.000	0.000	0.000	0.000
381	A	431	GLY	0	0.023	0.013	9.190	-0.896	-0.896	0.000	0.000	0.000	0.000
382	A	432	ALA	0	-0.062	-0.020	10.093	0.436	0.436	0.000	0.000	0.000	0.000
383	A	433	ALA	0	0.025	0.031	10.486	-0.212	-0.212	0.000	0.000	0.000	0.000
384	A	434	ALA	0	0.000	0.003	12.189	0.212	0.212	0.000	0.000	0.000	0.000
385	A	435	VAL	0	0.035	0.030	13.295	-0.061	-0.061	0.000	0.000	0.000	0.000
386	A	436	PHE	0	-0.013	-0.030	15.955	-0.755	-0.755	0.000	0.000	0.000	0.000
387	A	437	GLU	-1	-0.805	-0.913	19.473	14.130	14.130	0.000	0.000	0.000	0.000
388	A	438	ARG	1	0.789	0.901	22.005	-11.254	-11.254	0.000	0.000	0.000	0.000
389	A	439	GLY	0	-0.003	0.012	25.246	-0.026	-0.026	0.000	0.000	0.000	0.000
390	A	440	ASP	-1	-1.003	-1.005	28.365	10.059	10.059	0.000	0.000	0.000	0.000

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